# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1462851'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C99.50 H129.50 Dy5 N67.50 Ni10 O44.50'
_chemical_formula_weight         4382.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   26.4358(15)
_cell_length_b                   26.7521(16)
_cell_length_c                   21.9223(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.8810(10)
_cell_angle_gamma                90
_cell_volume                     15225.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_F_000             8660
_exptl_transmission_factor_min   0.554
_exptl_transmission_factor_max   0.587
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.723
_shelx_estimated_absorpt_T_min   0.554
_shelx_estimated_absorpt_T_max   0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43512
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.093
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             13434
_reflns_number_gt                10943
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0456P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13434
_refine_ls_number_parameters     805
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.073 0.204 0.211 5864.9 1628.6
_platon_squeeze_details          
; The unit cell contains 20 nitrate ions, 26 methanol molecules 
and 26 acetonitrile molecules which have been treated as a diffuse 
contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. 
;





loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 1.0000 0.20067(2) 0.7500 0.01113(8) Uani 1 2 d S T P . .
Dy2 Dy 0.90797(2) 0.20150(2) 0.60703(2) 0.01309(7) Uani 1 1 d . . . . .
Dy3 Dy 0.96538(2) 0.17268(2) 0.91503(2) 0.01228(7) Uani 1 1 d . . . . .
Ni1 Ni 1.07620(2) 0.08005(2) 0.78581(3) 0.01297(14) Uani 1 1 d . . . . .
Ni2 Ni 0.80903(2) 0.09741(2) 0.59125(3) 0.01728(14) Uani 1 1 d . . . . .
Ni3 Ni 1.13473(2) 0.20190(2) 0.73651(3) 0.01465(14) Uani 1 1 d . . . . .
Ni4 Ni 0.88474(2) 0.15515(2) 0.43983(3) 0.01868(15) Uani 1 1 d . . . . .
Ni5 Ni 0.88418(3) 0.27315(2) 0.95852(3) 0.02048(15) Uani 1 1 d . . . . .
O1 O 0.91233(12) 0.22941(11) 0.70839(14) 0.0155(7) Uani 1 1 d . . . . .
H1A H 0.9244 0.2589 0.7121 0.023 Uiso 1 1 d R U . . .
O2 O 1.00642(12) 0.22405(11) 0.85450(14) 0.0148(7) Uani 1 1 d . . . . .
H2A H 0.9924 0.2527 0.8548 0.022 Uiso 1 1 d R U . . .
O3 O 1.06566(12) 0.16046(11) 0.69675(14) 0.0136(7) Uani 1 1 d . . . . .
O4 O 1.04460(12) 0.13485(12) 0.81465(14) 0.0145(7) Uani 1 1 d . . . . .
O5 O 0.95645(12) 0.21180(12) 0.52750(14) 0.0178(7) Uani 1 1 d . . . . .
O6 O 0.87567(13) 0.14626(13) 0.51978(15) 0.0211(8) Uani 1 1 d . . . . .
O7 O 0.90291(16) 0.29169(13) 0.58853(19) 0.0361(10) Uani 1 1 d . . . . .
O8 O 0.83586(14) 0.24494(14) 0.55416(19) 0.0344(10) Uani 1 1 d . . . . .
O9 O 0.93845(14) 0.18439(12) 1.00773(15) 0.0226(8) Uani 1 1 d . . . . .
O10 O 0.90177(12) 0.23410(13) 0.89756(14) 0.0205(8) Uani 1 1 d . . . . .
O11 O 1.15625(13) 0.14980(12) 0.86537(15) 0.0197(8) Uani 1 1 d . . . . .
O12 O 1.0000 0.28956(19) 0.7500 0.0114(14) Uani 0.746(10) 2 d S T P A 1
O12' O 1.0084(9) 0.3243(8) 0.7221(10) 0.0114(14) Uani 0.127(5) 1 d . . P A 2
N1 N 1.11300(15) 0.02978(14) 0.75209(17) 0.0140(8) Uani 1 1 d . . . . .
N2 N 1.17249(17) -0.03235(16) 0.6918(2) 0.0256(10) Uani 1 1 d . . . . .
N3 N 1.07902(15) 0.11026(14) 0.71105(18) 0.0160(9) Uani 1 1 d . . . . .
N4 N 1.08733(16) 0.10147(15) 0.60794(18) 0.0198(9) Uani 1 1 d . . . . .
H4A H 1.0992 0.0771 0.5861 0.030 Uiso 1 1 d R U . . .
N5 N 1.01020(15) 0.10086(14) 0.98350(17) 0.0134(8) Uani 1 1 d . . . . .
N6 N 1.05854(16) 0.01808(15) 1.04997(18) 0.0203(9) Uani 1 1 d . . . . .
N7 N 1.03271(15) 0.12657(14) 0.87577(16) 0.0134(9) Uani 1 1 d . . . . .
N8 N 1.06848(15) 0.05013(14) 0.85927(18) 0.0171(9) Uani 1 1 d . . . . .
H8A H 1.0689 0.0197 0.8770 0.026 Uiso 1 1 d R U . . .
N9 N 0.89421(16) 0.17590(15) 0.36092(17) 0.0170(9) Uani 1 1 d . . . . .
N10 N 0.91464(17) 0.21738(17) 0.25251(19) 0.0258(10) Uani 1 1 d . . . . .
N11 N 0.93567(15) 0.20217(14) 0.46725(17) 0.0161(9) Uani 1 1 d . . . . .
N12 N 0.97545(17) 0.27377(15) 0.43759(19) 0.0249(10) Uani 1 1 d . . . . .
H12A H 0.9969 0.2794 0.4740 0.037 Uiso 1 1 d R U . . .
H12B H 0.9835 0.2919 0.4062 0.037 Uiso 1 1 d R U . . .
N13 N 0.77180(17) 0.05005(15) 0.5368(2) 0.0242(10) Uani 1 1 d . . . . .
N14 N 0.7137(2) -0.00665(19) 0.4416(2) 0.0434(14) Uani 1 1 d . . . . .
N15 N 0.83894(15) 0.10987(15) 0.52308(18) 0.0176(9) Uani 1 1 d . . . . .
N16 N 0.83438(16) 0.10600(15) 0.41867(18) 0.0195(9) Uani 1 1 d . . . . .
H16A H 0.8217 0.0872 0.3853 0.029 Uiso 1 1 d R U . . .
N17 N 0.87345(16) 0.31071(15) 1.02755(19) 0.0210(10) Uani 1 1 d . . . . .
N18 N 0.86851(19) 0.35685(17) 1.1407(2) 0.0334(12) Uani 1 1 d . . . . .
N19 N 0.91598(15) 0.22837(15) 1.01854(18) 0.0180(9) Uani 1 1 d . . . . .
N20 N 0.93720(19) 0.21196(17) 1.1252(2) 0.0323(12) Uani 1 1 d . . . . .
H20A H 0.9558 0.1843 1.1219 0.048 Uiso 1 1 d R U . . .
H20B H 0.9256 0.2135 1.1612 0.048 Uiso 1 1 d R U . . .
N21 N 0.81239(16) 0.26076(16) 0.73512(19) 0.0226(10) Uani 1 1 d . . . . .
N22 N 0.7525(2) 0.34664(19) 0.7110(2) 0.0384(13) Uani 1 1 d . . . . .
N23 N 0.87760(16) 0.24799(15) 0.83754(17) 0.0184(9) Uani 1 1 d . . . . .
N24 N 0.84670(17) 0.30965(16) 0.89343(19) 0.0268(11) Uani 1 1 d . . . . .
H24A H 0.8240 0.3347 0.8936 0.040 Uiso 1 1 d R U . . .
N25 N 1.18607(16) 0.15758(16) 0.69448(19) 0.0224(10) Uani 1 1 d . . . . .
N26 N 1.2520(2) 0.0906(2) 0.6513(2) 0.0425(14) Uani 1 1 d . . . . .
N27 N 1.16633(15) 0.15393(15) 0.80551(17) 0.0164(9) Uani 1 1 d . . . . .
N28 N 1.21959(16) 0.08829(15) 0.83931(19) 0.0210(10) Uani 1 1 d . . . . .
H28A H 1.2454 0.0660 0.8411 0.032 Uiso 1 1 d R U . . .
C1 C 1.13988(18) -0.00787(18) 0.7819(2) 0.0179(11) Uani 1 1 d . . . . .
H1 H 1.1386 -0.0139 0.8243 0.022 Uiso 1 1 calc R U . . .
C2 C 1.1693(2) -0.03786(19) 0.7522(2) 0.0230(12) Uani 1 1 d . . . . .
H2 H 1.1886 -0.0639 0.7752 0.028 Uiso 1 1 calc R U . . .
C3 C 1.14482(18) 0.00543(18) 0.6623(2) 0.0185(11) Uani 1 1 d . . . . .
H3 H 1.1453 0.0106 0.6196 0.022 Uiso 1 1 calc R U . . .
C4 C 1.11544(19) 0.03736(18) 0.6917(2) 0.0185(11) Uani 1 1 d . . . . .
C5 C 1.09201(17) 0.08411(17) 0.6659(2) 0.0148(10) Uani 1 1 d . . . . .
C6 C 1.02903(19) 0.05027(18) 1.0749(2) 0.0201(11) Uani 1 1 d . . . . .
H6 H 1.0244 0.0448 1.1163 0.024 Uiso 1 1 calc R U . . .
C7 C 1.00524(18) 0.09096(19) 1.0429(2) 0.0182(11) Uani 1 1 d . . . . .
H7 H 0.9849 0.1126 1.0629 0.022 Uiso 1 1 calc R U . . .
C8 C 1.06341(18) 0.02786(18) 0.9912(2) 0.0165(10) Uani 1 1 d . . . . .
H8 H 1.0834 0.0059 0.9712 0.020 Uiso 1 1 calc R U . . .
C9 C 1.04037(18) 0.06866(17) 0.9591(2) 0.0136(10) Uani 1 1 d . . . . .
C10 C 1.04755(17) 0.08049(16) 0.8947(2) 0.0111(10) Uani 1 1 d . . . . .
C11 C 0.8837(2) 0.17840(19) 0.2521(2) 0.0233(12) Uani 1 1 d . . . . .
H11 H 0.8683 0.1644 0.2132 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8731(2) 0.1574(2) 0.3053(2) 0.0250(12) Uani 1 1 d . . . . .
H12 H 0.8506 0.1295 0.3027 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9352(2) 0.23622(19) 0.3074(2) 0.0231(12) Uani 1 1 d . . . . .
H13 H 0.9572 0.2645 0.3092 0.028 Uiso 1 1 calc R U . . .
C14 C 0.92558(19) 0.21598(18) 0.3627(2) 0.0179(11) Uani 1 1 d . . . . .
C15 C 0.94711(18) 0.23230(17) 0.4255(2) 0.0151(10) Uani 1 1 d . . . . .
C16 C 0.7075(3) -0.0086(2) 0.4995(3) 0.0487(19) Uani 1 1 d . . . . .
H16 H 0.6812 -0.0299 0.5088 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7361(2) 0.0177(2) 0.5480(3) 0.0385(15) Uani 1 1 d . . . . .
H17 H 0.7305 0.0130 0.5891 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7510(2) 0.0249(2) 0.4306(3) 0.0295(13) Uani 1 1 d . . . . .
H18 H 0.7576 0.0276 0.3896 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7793(2) 0.05288(18) 0.4769(2) 0.0230(12) Uani 1 1 d . . . . .
C20 C 0.81955(18) 0.09077(18) 0.4703(2) 0.0175(11) Uani 1 1 d . . . . .
C21 C 0.8514(2) 0.3553(2) 1.0300(3) 0.0285(13) Uani 1 1 d . . . . .
H21 H 0.8371 0.3719 0.9923 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8488(2) 0.3779(2) 1.0851(3) 0.0313(14) Uani 1 1 d . . . . .
H22 H 0.8326 0.4096 1.0845 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8895(2) 0.3125(2) 1.1377(2) 0.0281(13) Uani 1 1 d . . . . .
H23 H 0.9033 0.2959 1.1755 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8925(2) 0.28887(18) 1.0826(2) 0.0202(11) Uani 1 1 d . . . . .
C25 C 0.91573(19) 0.24029(18) 1.0760(2) 0.0191(11) Uani 1 1 d . . . . .
C26 C 0.7522(2) 0.3108(2) 0.6693(3) 0.0343(15) Uani 1 1 d . . . . .
H26 H 0.7306 0.3149 0.6297 0.041 Uiso 1 1 calc R U . . .
C27 C 0.78163(19) 0.2674(2) 0.6803(2) 0.0237(12) Uani 1 1 d . . . . .
H27 H 0.7797 0.2427 0.6489 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7829(2) 0.3392(2) 0.7664(3) 0.0354(15) Uani 1 1 d . . . . .
H28 H 0.7833 0.3636 0.7979 0.042 Uiso 1 1 calc R U . . .
C29 C 0.8137(2) 0.2972(2) 0.7797(2) 0.0249(12) Uani 1 1 d . . . . .
C30 C 0.8480(2) 0.28634(19) 0.8392(2) 0.0204(11) Uani 1 1 d . . . . .
C31 C 1.1949(2) 0.1591(2) 0.6366(2) 0.0279(13) Uani 1 1 d . . . . .
H31 H 1.1785 0.1841 0.6090 0.034 Uiso 1 1 calc R U . . .
C32 C 1.2271(2) 0.1255(3) 0.6159(3) 0.0382(16) Uani 1 1 d . . . . .
H32 H 1.2316 0.1276 0.5739 0.046 Uiso 1 1 calc R U . . .
C33 C 1.2440(2) 0.0891(2) 0.7109(3) 0.0303(13) Uani 1 1 d . . . . .
H33 H 1.2612 0.0645 0.7385 0.036 Uiso 1 1 calc R U . . .
C34 C 1.21163(19) 0.12224(19) 0.7319(2) 0.0214(12) Uani 1 1 d . . . . .
C35 C 1.20052(18) 0.12061(18) 0.7957(2) 0.0164(11) Uani 1 1 d . . . . .
C36 C 0.8588(2) 0.2857(2) 0.5543(3) 0.0258(12) Uani 1 1 d . . . . .
C37 C 0.8350(2) 0.3277(2) 0.5128(3) 0.0464(18) Uani 1 1 d D . . . .
C38 C 0.8627(4) 0.3344(5) 0.4602(4) 0.089(4) Uani 0.685(7) 1 d D U P B 1
H38A H 0.8999 0.3345 0.4761 0.133 Uiso 0.685(7) 1 calc R U P B 1
H38B H 0.8525 0.3662 0.4393 0.133 Uiso 0.685(7) 1 calc R U P B 1
H38C H 0.8540 0.3068 0.4307 0.133 Uiso 0.685(7) 1 calc R U P B 1
C39 C 0.7777(3) 0.3196(4) 0.4903(5) 0.063(3) Uani 0.685(7) 1 d D U P B 1
H39A H 0.7639 0.3461 0.4610 0.095 Uiso 0.685(7) 1 calc R U P B 1
H39B H 0.7601 0.3204 0.5259 0.095 Uiso 0.685(7) 1 calc R U P B 1
H39C H 0.7721 0.2870 0.4697 0.095 Uiso 0.685(7) 1 calc R U P B 1
C40 C 0.8411(4) 0.3773(3) 0.5528(5) 0.068(3) Uani 0.685(7) 1 d D U P B 1
H40A H 0.8775 0.3826 0.5708 0.102 Uiso 0.685(7) 1 calc R U P B 1
H40B H 0.8213 0.3744 0.5862 0.102 Uiso 0.685(7) 1 calc R U P B 1
H40C H 0.8282 0.4058 0.5262 0.102 Uiso 0.685(7) 1 calc R U P B 1
C38' C 0.8269(7) 0.3016(8) 0.4471(7) 0.089(4) Uani 0.315(7) 1 d D U P B 2
H38D H 0.8322 0.3261 0.4156 0.133 Uiso 0.315(7) 1 calc R U P B 2
H38E H 0.7918 0.2883 0.4366 0.133 Uiso 0.315(7) 1 calc R U P B 2
H38F H 0.8517 0.2743 0.4482 0.133 Uiso 0.315(7) 1 calc R U P B 2
C39' C 0.7810(4) 0.3426(7) 0.5199(10) 0.063(3) Uani 0.315(7) 1 d D U P B 2
H39D H 0.7820 0.3558 0.5618 0.095 Uiso 0.315(7) 1 calc R U P B 2
H39E H 0.7584 0.3133 0.5134 0.095 Uiso 0.315(7) 1 calc R U P B 2
H39F H 0.7678 0.3684 0.4892 0.095 Uiso 0.315(7) 1 calc R U P B 2
C40' C 0.8647(7) 0.3743(5) 0.5061(10) 0.068(3) Uani 0.315(7) 1 d D U P B 2
H40D H 0.8951 0.3659 0.4886 0.102 Uiso 0.315(7) 1 calc R U P B 2
H40E H 0.8756 0.3898 0.5469 0.102 Uiso 0.315(7) 1 calc R U P B 2
H40F H 0.8429 0.3976 0.4783 0.102 Uiso 0.315(7) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.350(3) 2_756 ?
Dy1 O2 2.350(3) . ?
Dy1 O12 2.378(5) . ?
Dy1 O4 2.422(3) . ?
Dy1 O4 2.423(3) 2_756 ?
Dy1 O1 2.449(3) 2_756 ?
Dy1 O1 2.449(3) . ?
Dy1 O3 2.510(3) . ?
Dy1 O3 2.510(3) 2_756 ?
Dy1 Dy2 3.5866(3) 2_756 ?
Dy1 Dy3 3.9669(3) 2_756 ?
Dy1 H1A 2.5464 . ?
Dy2 O1 2.326(3) . ?
Dy2 O2 2.340(3) 2_756 ?
Dy2 O8 2.344(4) . ?
Dy2 O11 2.356(3) 2_756 ?
Dy2 O5 2.367(3) . ?
Dy2 O6 2.440(3) . ?
Dy2 O7 2.446(4) . ?
Dy2 N7 2.529(4) 2_756 ?
Dy2 O4 2.624(3) 2_756 ?
Dy2 Dy3 3.5567(3) 2_756 ?
Dy3 O9 2.298(3) . ?
Dy3 O2 2.317(3) . ?
Dy3 O10 2.330(3) . ?
Dy3 N4 2.358(4) 2_756 ?
Dy3 O5 2.443(3) 2_756 ?
Dy3 N7 2.451(4) . ?
Dy3 O3 2.455(3) 2_756 ?
Dy3 N5 2.584(4) . ?
Dy3 Dy2 3.5568(4) 2_756 ?
Ni1 N3 1.841(4) . ?
Ni1 N8 1.844(4) . ?
Ni1 O4 1.856(3) . ?
Ni1 N1 1.890(4) . ?
Ni2 O11 1.839(3) 2_756 ?
Ni2 N28 1.840(4) 2_756 ?
Ni2 N15 1.848(4) . ?
Ni2 N13 1.886(4) . ?
Ni3 N23 2.016(4) 2_756 ?
Ni3 O1 2.029(3) 2_756 ?
Ni3 N27 2.038(4) . ?
Ni3 N21 2.119(4) 2_756 ?
Ni3 N25 2.137(4) . ?
Ni3 O3 2.173(3) . ?
Ni4 O6 1.829(3) . ?
Ni4 N11 1.858(4) . ?
Ni4 N16 1.866(4) . ?
Ni4 N9 1.878(4) . ?
Ni5 O10 1.824(3) . ?
Ni5 N24 1.854(4) . ?
Ni5 N19 1.859(4) . ?
Ni5 N17 1.882(4) . ?
O1 Ni3 2.029(3) 2_756 ?
O1 H1A 0.8501 . ?
O2 Dy2 2.340(3) 2_756 ?
O2 H2A 0.8502 . ?
O3 N3 1.409(5) . ?
O3 Dy3 2.455(3) 2_756 ?
O4 N7 1.450(4) . ?
O4 Dy2 2.624(3) 2_756 ?
O5 N11 1.356(5) . ?
O5 Dy3 2.443(3) 2_756 ?
O6 N15 1.386(5) . ?
O7 C36 1.272(7) . ?
O8 C36 1.247(6) . ?
O9 N19 1.359(5) . ?
O10 N23 1.400(5) . ?
O11 N27 1.392(5) . ?
O11 Ni2 1.839(3) 2_756 ?
O11 Dy2 2.356(3) 2_756 ?
O12' O12' 1.38(4) 2_756 ?
N1 C1 1.331(6) . ?
N1 C4 1.353(6) . ?
N2 C3 1.340(6) . ?
N2 C2 1.350(6) . ?
N3 C5 1.310(6) . ?
N4 C5 1.336(6) . ?
N4 Dy3 2.358(4) 2_756 ?
N4 H4A 0.9001 . ?
N5 C9 1.351(6) . ?
N5 C7 1.359(6) . ?
N6 C8 1.344(6) . ?
N6 C6 1.345(6) . ?
N7 C10 1.336(6) . ?
N7 Dy2 2.529(4) 2_756 ?
N8 C10 1.316(6) . ?
N8 H8A 0.9003 . ?
N9 C12 1.336(6) . ?
N9 C14 1.352(6) . ?
N10 C11 1.324(7) . ?
N10 C13 1.324(6) . ?
N11 C15 1.298(6) . ?
N12 C15 1.337(6) . ?
N12 H12A 0.9002 . ?
N12 H12B 0.9000 . ?
N13 C17 1.336(7) . ?
N13 C19 1.365(6) . ?
N14 C16 1.311(8) . ?
N14 C18 1.354(7) . ?
N15 C20 1.280(6) . ?
N16 C20 1.330(6) . ?
N16 H16A 0.9000 . ?
N17 C21 1.334(6) . ?
N17 C24 1.349(6) . ?
N18 C23 1.316(7) . ?
N18 C22 1.353(7) . ?
N19 C25 1.302(6) . ?
N20 C25 1.352(6) . ?
N20 H20A 0.9003 . ?
N20 H20B 0.9009 . ?
N21 C27 1.329(6) . ?
N21 C29 1.376(6) . ?
N21 Ni3 2.119(4) 2_756 ?
N22 C26 1.322(7) . ?
N22 C28 1.339(7) . ?
N23 C30 1.295(6) . ?
N23 Ni3 2.015(4) 2_756 ?
N24 C30 1.348(6) . ?
N24 H24A 0.9005 . ?
N25 C31 1.334(6) . ?
N25 C34 1.347(7) . ?
N26 C32 1.309(8) . ?
N26 C33 1.362(7) . ?
N27 C35 1.316(6) . ?
N28 C35 1.317(6) . ?
N28 Ni2 1.839(4) 2_756 ?
N28 H28A 0.9004 . ?
C1 C2 1.367(7) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.392(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.461(7) . ?
C6 C7 1.381(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.377(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.493(6) . ?
C11 C12 1.371(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.394(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.453(7) . ?
C16 C17 1.377(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.366(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.497(7) . ?
C21 C22 1.364(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.380(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.455(7) . ?
C26 C27 1.395(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.384(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.471(7) . ?
C31 C32 1.373(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.370(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.482(7) . ?
C36 C37 1.508(7) . ?
C37 C38 1.488(8) . ?
C37 C40' 1.493(9) . ?
C37 C39' 1.519(9) . ?
C37 C39 1.518(8) . ?
C37 C38' 1.578(9) . ?
C37 C40 1.582(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 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
O2 Dy1 O2 149.13(15) 2_756 . ?
O2 Dy1 O12 74.56(8) 2_756 . ?
O2 Dy1 O12 74.56(8) . . ?
O2 Dy1 O4 134.55(10) 2_756 . ?
O2 Dy1 O4 71.67(10) . . ?
O12 Dy1 O4 136.63(7) . . ?
O2 Dy1 O4 71.67(10) 2_756 2_756 ?
O2 Dy1 O4 134.54(10) . 2_756 ?
O12 Dy1 O4 136.63(7) . 2_756 ?
O4 Dy1 O4 86.74(15) . 2_756 ?
O2 Dy1 O1 99.71(10) 2_756 2_756 ?
O2 Dy1 O1 70.38(10) . 2_756 ?
O12 Dy1 O1 71.70(7) . 2_756 ?
O4 Dy1 O1 71.85(10) . 2_756 ?
O4 Dy1 O1 140.17(10) 2_756 2_756 ?
O2 Dy1 O1 70.38(10) 2_756 . ?
O2 Dy1 O1 99.71(10) . . ?
O12 Dy1 O1 71.70(7) . . ?
O4 Dy1 O1 140.18(10) . . ?
O4 Dy1 O1 71.85(10) 2_756 . ?
O1 Dy1 O1 143.40(15) 2_756 . ?
O2 Dy1 O3 65.77(10) 2_756 . ?
O2 Dy1 O3 129.69(10) . . ?
O12 Dy1 O3 115.39(7) . . ?
O4 Dy1 O3 69.97(10) . . ?
O4 Dy1 O3 73.69(10) 2_756 . ?
O1 Dy1 O3 67.59(10) 2_756 . ?
O1 Dy1 O3 130.57(10) . . ?
O2 Dy1 O3 129.69(10) 2_756 2_756 ?
O2 Dy1 O3 65.77(10) . 2_756 ?
O12 Dy1 O3 115.39(7) . 2_756 ?
O4 Dy1 O3 73.69(10) . 2_756 ?
O4 Dy1 O3 69.97(10) 2_756 2_756 ?
O1 Dy1 O3 130.57(10) 2_756 2_756 ?
O1 Dy1 O3 67.59(10) . 2_756 ?
O3 Dy1 O3 129.23(14) . 2_756 ?
O2 Dy1 Dy2 139.69(8) 2_756 2_756 ?
O2 Dy1 Dy2 40.02(8) . 2_756 ?
O12 Dy1 Dy2 89.647(6) . 2_756 ?
O4 Dy1 Dy2 47.02(7) . 2_756 ?
O4 Dy1 Dy2 133.68(7) 2_756 2_756 ?
O1 Dy1 Dy2 40.04(7) 2_756 2_756 ?
O1 Dy1 Dy2 139.62(7) . 2_756 ?
O3 Dy1 Dy2 89.68(7) . 2_756 ?
O3 Dy1 Dy2 90.62(7) 2_756 2_756 ?
O2 Dy1 Dy3 31.54(7) 2_756 2_756 ?
O2 Dy1 Dy3 162.31(8) . 2_756 ?
O12 Dy1 Dy3 100.881(5) . 2_756 ?
O4 Dy1 Dy3 103.05(7) . 2_756 ?
O4 Dy1 Dy3 59.99(7) 2_756 2_756 ?
O1 Dy1 Dy3 91.94(7) 2_756 2_756 ?
O1 Dy1 Dy3 94.86(7) . 2_756 ?
O3 Dy1 Dy3 36.48(7) . 2_756 ?
O3 Dy1 Dy3 129.96(7) 2_756 2_756 ?
Dy2 Dy1 Dy3 124.253(6) 2_756 2_756 ?
O2 Dy1 H1A 67.1 2_756 . ?
O2 Dy1 H1A 93.6 . . ?
O12 Dy1 H1A 52.3 . . ?
O4 Dy1 H1A 154.3 . . ?
O4 Dy1 H1A 89.4 2_756 . ?
O1 Dy1 H1A 123.9 2_756 . ?
O1 Dy1 H1A 19.5 . . ?
O3 Dy1 H1A 132.8 . . ?
O3 Dy1 H1A 81.1 2_756 . ?
Dy2 Dy1 H1A 130.0 2_756 . ?
Dy3 Dy1 H1A 96.9 2_756 . ?
O1 Dy2 O2 72.71(11) . 2_756 ?
O1 Dy2 O8 101.68(13) . . ?
O2 Dy2 O8 133.74(12) 2_756 . ?
O1 Dy2 O11 81.45(11) . 2_756 ?
O2 Dy2 O11 138.91(11) 2_756 2_756 ?
O8 Dy2 O11 81.94(13) . 2_756 ?
O1 Dy2 O5 136.90(11) . . ?
O2 Dy2 O5 67.30(11) 2_756 . ?
O8 Dy2 O5 94.64(12) . . ?
O11 Dy2 O5 140.73(11) 2_756 . ?
O1 Dy2 O6 152.88(11) . . ?
O2 Dy2 O6 127.59(11) 2_756 . ?
O8 Dy2 O6 77.35(13) . . ?
O11 Dy2 O6 71.53(11) 2_756 . ?
O5 Dy2 O6 69.57(11) . . ?
O1 Dy2 O7 80.39(12) . . ?
O2 Dy2 O7 79.88(13) 2_756 . ?
O8 Dy2 O7 54.20(14) . . ?
O11 Dy2 O7 127.03(12) 2_756 . ?
O5 Dy2 O7 77.49(12) . . ?
O6 Dy2 O7 117.86(13) . . ?
O1 Dy2 N7 101.21(11) . 2_756 ?
O2 Dy2 N7 67.68(12) 2_756 2_756 ?
O8 Dy2 N7 152.90(13) . 2_756 ?
O11 Dy2 N7 87.31(11) 2_756 2_756 ?
O5 Dy2 N7 78.18(11) . 2_756 ?
O6 Dy2 N7 75.65(12) . 2_756 ?
O7 Dy2 N7 145.03(13) . 2_756 ?
O1 Dy2 O4 70.23(10) . 2_756 ?
O2 Dy2 O4 68.24(10) 2_756 2_756 ?
O8 Dy2 O4 154.69(12) . 2_756 ?
O11 Dy2 O4 73.24(10) 2_756 2_756 ?
O5 Dy2 O4 107.62(10) . 2_756 ?
O6 Dy2 O4 98.89(10) . 2_756 ?
O7 Dy2 O4 141.55(12) . 2_756 ?
N7 Dy2 O4 32.61(10) 2_756 2_756 ?
O1 Dy2 Dy3 108.73(8) . 2_756 ?
O2 Dy2 Dy3 39.97(7) 2_756 2_756 ?
O8 Dy2 Dy3 137.63(10) . 2_756 ?
O11 Dy2 Dy3 130.56(8) 2_756 2_756 ?
O5 Dy2 Dy3 43.16(8) . 2_756 ?
O6 Dy2 Dy3 87.78(8) . 2_756 ?
O7 Dy2 Dy3 102.40(10) . 2_756 ?
N7 Dy2 Dy3 43.55(8) 2_756 2_756 ?
O4 Dy2 Dy3 66.16(6) 2_756 2_756 ?
O9 Dy3 O2 133.01(11) . . ?
O9 Dy3 O10 73.43(11) . . ?
O2 Dy3 O10 83.63(11) . . ?
O9 Dy3 N4 91.71(13) . 2_756 ?
O2 Dy3 N4 132.73(12) . 2_756 ?
O10 Dy3 N4 98.96(13) . 2_756 ?
O9 Dy3 O5 81.87(12) . 2_756 ?
O2 Dy3 O5 66.39(11) . 2_756 ?
O10 Dy3 O5 107.25(11) . 2_756 ?
N4 Dy3 O5 149.80(13) 2_756 2_756 ?
O9 Dy3 N7 138.22(12) . . ?
O2 Dy3 N7 69.38(11) . . ?
O10 Dy3 N7 147.82(11) . . ?
N4 Dy3 N7 87.56(13) 2_756 . ?
O5 Dy3 N7 78.28(12) 2_756 . ?
O9 Dy3 O3 143.13(12) . 2_756 ?
O2 Dy3 O3 67.16(10) . 2_756 ?
O10 Dy3 O3 80.51(11) . 2_756 ?
N4 Dy3 O3 66.83(11) 2_756 2_756 ?
O5 Dy3 O3 131.50(10) 2_756 2_756 ?
N7 Dy3 O3 73.17(11) . 2_756 ?
O9 Dy3 N5 76.84(11) . . ?
O2 Dy3 N5 124.10(11) . . ?
O10 Dy3 N5 149.00(11) . . ?
N4 Dy3 N5 73.20(13) 2_756 . ?
O5 Dy3 N5 76.61(11) 2_756 . ?
N7 Dy3 N5 63.00(12) . . ?
O3 Dy3 N5 120.73(11) 2_756 . ?
O9 Dy3 Dy2 123.19(9) . 2_756 ?
O2 Dy3 Dy2 40.45(8) . 2_756 ?
O10 Dy3 Dy2 119.56(8) . 2_756 ?
N4 Dy3 Dy2 132.81(9) 2_756 2_756 ?
O5 Dy3 Dy2 41.49(7) 2_756 2_756 ?
N7 Dy3 Dy2 45.31(9) . 2_756 ?
O3 Dy3 Dy2 92.24(7) 2_756 2_756 ?
N5 Dy3 Dy2 84.26(8) . 2_756 ?
N3 Ni1 N8 176.03(18) . . ?
N3 Ni1 O4 93.03(15) . . ?
N8 Ni1 O4 85.08(15) . . ?
N3 Ni1 N1 81.61(16) . . ?
N8 Ni1 N1 100.53(16) . . ?
O4 Ni1 N1 173.20(15) . . ?
O11 Ni2 N28 85.20(16) 2_756 2_756 ?
O11 Ni2 N15 91.88(16) 2_756 . ?
N28 Ni2 N15 176.98(19) 2_756 . ?
O11 Ni2 N13 171.67(16) 2_756 . ?
N28 Ni2 N13 100.82(18) 2_756 . ?
N15 Ni2 N13 82.01(17) . . ?
N23 Ni3 O1 103.49(15) 2_756 2_756 ?
N23 Ni3 N27 164.61(16) 2_756 . ?
O1 Ni3 N27 89.89(14) 2_756 . ?
N23 Ni3 N21 77.25(16) 2_756 2_756 ?
O1 Ni3 N21 90.02(14) 2_756 2_756 ?
N27 Ni3 N21 95.44(17) . 2_756 ?
N23 Ni3 N25 90.66(17) 2_756 . ?
O1 Ni3 N25 165.59(15) 2_756 . ?
N27 Ni3 N25 76.48(16) . . ?
N21 Ni3 N25 95.82(16) 2_756 . ?
N23 Ni3 O3 89.60(14) 2_756 . ?
O1 Ni3 O3 81.98(12) 2_756 . ?
N27 Ni3 O3 99.91(14) . . ?
N21 Ni3 O3 162.64(15) 2_756 . ?
N25 Ni3 O3 95.62(13) . . ?
O6 Ni4 N11 89.77(15) . . ?
O6 Ni4 N16 86.00(16) . . ?
N11 Ni4 N16 175.49(17) . . ?
O6 Ni4 N9 170.27(16) . . ?
N11 Ni4 N9 83.30(17) . . ?
N16 Ni4 N9 101.08(18) . . ?
O10 Ni5 N24 84.89(16) . . ?
O10 Ni5 N19 90.33(15) . . ?
N24 Ni5 N19 171.4(2) . . ?
O10 Ni5 N17 173.06(17) . . ?
N24 Ni5 N17 101.41(18) . . ?
N19 Ni5 N17 83.78(17) . . ?
Ni3 O1 Dy2 121.79(15) 2_756 . ?
Ni3 O1 Dy1 107.94(13) 2_756 . ?
Dy2 O1 Dy1 97.35(11) . . ?
Ni3 O1 H1A 122.8 2_756 . ?
Dy2 O1 H1A 109.8 . . ?
Dy1 O1 H1A 86.8 . . ?
Dy3 O2 Dy2 99.57(12) . 2_756 ?
Dy3 O2 Dy1 116.42(13) . . ?
Dy2 O2 Dy1 99.76(11) 2_756 . ?
Dy3 O2 H2A 106.2 . . ?
Dy2 O2 H2A 128.4 2_756 . ?
Dy1 O2 H2A 107.2 . . ?
N3 O3 Ni3 103.9(2) . . ?
N3 O3 Dy3 111.8(2) . 2_756 ?
Ni3 O3 Dy3 115.44(12) . 2_756 ?
N3 O3 Dy1 118.1(2) . . ?
Ni3 O3 Dy1 101.38(11) . . ?
Dy3 O3 Dy1 106.08(11) 2_756 . ?
N7 O4 Ni1 112.6(2) . . ?
N7 O4 Dy1 119.0(2) . . ?
Ni1 O4 Dy1 125.13(14) . . ?
N7 O4 Dy2 70.08(19) . 2_756 ?
Ni1 O4 Dy2 124.69(14) . 2_756 ?
Dy1 O4 Dy2 90.49(10) . 2_756 ?
N11 O5 Dy2 121.3(3) . . ?
N11 O5 Dy3 124.7(2) . 2_756 ?
Dy2 O5 Dy3 95.35(11) . 2_756 ?
N15 O6 Ni4 111.2(3) . . ?
N15 O6 Dy2 121.9(2) . . ?
Ni4 O6 Dy2 125.64(16) . . ?
C36 O7 Dy2 89.3(3) . . ?
C36 O8 Dy2 94.7(3) . . ?
N19 O9 Dy3 119.4(2) . . ?
N23 O10 Ni5 113.7(3) . . ?
N23 O10 Dy3 121.9(2) . . ?
Ni5 O10 Dy3 124.00(16) . . ?
N27 O11 Ni2 112.5(2) . 2_756 ?
N27 O11 Dy2 118.1(3) . 2_756 ?
Ni2 O11 Dy2 128.92(15) 2_756 2_756 ?
C1 N1 C4 118.3(4) . . ?
C1 N1 Ni1 127.8(3) . . ?
C4 N1 Ni1 113.5(3) . . ?
C3 N2 C2 115.2(4) . . ?
C5 N3 O3 115.5(4) . . ?
C5 N3 Ni1 119.9(3) . . ?
O3 N3 Ni1 124.5(3) . . ?
C5 N4 Dy3 115.4(3) . 2_756 ?
C5 N4 H4A 106.0 . . ?
Dy3 N4 H4A 136.3 2_756 . ?
C9 N5 C7 115.2(4) . . ?
C9 N5 Dy3 118.9(3) . . ?
C7 N5 Dy3 125.8(3) . . ?
C8 N6 C6 115.6(4) . . ?
C10 N7 O4 109.0(3) . . ?
C10 N7 Dy3 123.1(3) . . ?
O4 N7 Dy3 123.1(2) . . ?
C10 N7 Dy2 123.2(3) . 2_756 ?
O4 N7 Dy2 77.3(2) . 2_756 ?
Dy3 N7 Dy2 91.14(12) . 2_756 ?
C10 N8 Ni1 112.1(3) . . ?
C10 N8 H8A 106.0 . . ?
Ni1 N8 H8A 140.8 . . ?
C12 N9 C14 118.0(4) . . ?
C12 N9 Ni4 128.7(4) . . ?
C14 N9 Ni4 113.3(3) . . ?
C11 N10 C13 116.9(4) . . ?
C15 N11 O5 117.6(4) . . ?
C15 N11 Ni4 116.3(3) . . ?
O5 N11 Ni4 125.4(3) . . ?
C15 N12 H12A 123.4 . . ?
C15 N12 H12B 120.0 . . ?
H12A N12 H12B 112.8 . . ?
C17 N13 C19 116.6(5) . . ?
C17 N13 Ni2 128.4(4) . . ?
C19 N13 Ni2 114.7(3) . . ?
C16 N14 C18 115.2(5) . . ?
C20 N15 O6 113.5(4) . . ?
C20 N15 Ni2 119.9(3) . . ?
O6 N15 Ni2 125.4(3) . . ?
C20 N16 Ni4 108.4(3) . . ?
C20 N16 H16A 113.4 . . ?
Ni4 N16 H16A 137.3 . . ?
C21 N17 C24 116.4(4) . . ?
C21 N17 Ni5 130.0(4) . . ?
C24 N17 Ni5 113.5(3) . . ?
C23 N18 C22 115.1(5) . . ?
C25 N19 O9 117.6(4) . . ?
C25 N19 Ni5 116.3(3) . . ?
O9 N19 Ni5 126.1(3) . . ?
C25 N20 H20A 123.5 . . ?
C25 N20 H20B 120.8 . . ?
H20A N20 H20B 112.9 . . ?
C27 N21 C29 118.4(4) . . ?
C27 N21 Ni3 128.4(4) . 2_756 ?
C29 N21 Ni3 113.1(3) . 2_756 ?
C26 N22 C28 116.3(5) . . ?
C30 N23 O10 110.8(4) . . ?
C30 N23 Ni3 120.0(3) . 2_756 ?
O10 N23 Ni3 124.8(3) . 2_756 ?
C30 N24 Ni5 109.7(3) . . ?
C30 N24 H24A 118.4 . . ?
Ni5 N24 H24A 130.4 . . ?
C31 N25 C34 116.3(4) . . ?
C31 N25 Ni3 129.3(4) . . ?
C34 N25 Ni3 114.4(3) . . ?
C32 N26 C33 116.0(5) . . ?
C35 N27 O11 111.1(4) . . ?
C35 N27 Ni3 120.2(3) . . ?
O11 N27 Ni3 128.7(3) . . ?
C35 N28 Ni2 110.7(3) . 2_756 ?
C35 N28 H28A 130.5 . . ?
Ni2 N28 H28A 118.5 2_756 . ?
N1 C1 C2 120.6(4) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
N2 C2 C1 123.4(5) . . ?
N2 C2 H2 118.3 . . ?
C1 C2 H2 118.3 . . ?
N2 C3 C4 122.7(5) . . ?
N2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
N1 C4 C3 119.7(5) . . ?
N1 C4 C5 114.4(4) . . ?
C3 C4 C5 125.3(4) . . ?
N3 C5 N4 122.9(4) . . ?
N3 C5 C4 108.4(4) . . ?
N4 C5 C4 128.5(4) . . ?
N6 C6 C7 122.8(4) . . ?
N6 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
N5 C7 C6 121.6(4) . . ?
N5 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
N6 C8 C9 122.1(4) . . ?
N6 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
N5 C9 C8 122.6(4) . . ?
N5 C9 C10 115.4(4) . . ?
C8 C9 C10 121.9(4) . . ?
N8 C10 N7 121.2(4) . . ?
N8 C10 C9 124.7(4) . . ?
N7 C10 C9 114.0(4) . . ?
N10 C11 C12 122.9(5) . . ?
N10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
N9 C12 C11 120.5(5) . . ?
N9 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N10 C13 C14 122.2(5) . . ?
N10 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
N9 C14 C13 119.6(4) . . ?
N9 C14 C15 113.3(4) . . ?
C13 C14 C15 127.1(5) . . ?
N11 C15 N12 124.9(4) . . ?
N11 C15 C14 112.3(4) . . ?
N12 C15 C14 122.8(4) . . ?
N14 C16 C17 125.1(5) . . ?
N14 C16 H16 117.4 . . ?
C17 C16 H16 117.4 . . ?
N13 C17 C16 119.6(5) . . ?
N13 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N14 C18 C19 121.6(5) . . ?
N14 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
N13 C19 C18 121.7(5) . . ?
N13 C19 C20 111.4(4) . . ?
C18 C19 C20 126.8(5) . . ?
N15 C20 N16 121.0(5) . . ?
N15 C20 C19 110.7(4) . . ?
N16 C20 C19 128.3(5) . . ?
N17 C21 C22 121.8(5) . . ?
N17 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
N18 C22 C21 122.6(5) . . ?
N18 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
N18 C23 C24 123.4(5) . . ?
N18 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
N17 C24 C23 120.7(5) . . ?
N17 C24 C25 113.1(4) . . ?
C23 C24 C25 126.2(5) . . ?
N19 C25 N20 123.8(4) . . ?
N19 C25 C24 113.1(4) . . ?
N20 C25 C24 122.9(4) . . ?
N22 C26 C27 123.6(5) . . ?
N22 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
N21 C27 C26 119.6(5) . . ?
N21 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
N22 C28 C29 122.6(5) . . ?
N22 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
N21 C29 C28 119.4(5) . . ?
N21 C29 C30 114.7(4) . . ?
C28 C29 C30 125.9(5) . . ?
N23 C30 N24 120.5(5) . . ?
N23 C30 C29 114.0(4) . . ?
N24 C30 C29 125.2(4) . . ?
N25 C31 C32 121.8(5) . . ?
N25 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
N26 C32 C31 122.9(5) . . ?
N26 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
N26 C33 C34 121.6(6) . . ?
N26 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
N25 C34 C33 121.5(5) . . ?
N25 C34 C35 115.4(4) . . ?
C33 C34 C35 123.1(5) . . ?
N27 C35 N28 120.4(4) . . ?
N27 C35 C34 113.5(4) . . ?
N28 C35 C34 126.0(4) . . ?
O8 C36 O7 120.2(5) . . ?
O8 C36 C37 120.2(5) . . ?
O7 C36 C37 119.5(5) . . ?
C38 C37 C36 110.3(6) . . ?
C40' C37 C36 120.9(10) . . ?
C40' C37 C39' 108.3(8) . . ?
C36 C37 C39' 115.2(9) . . ?
C38 C37 C39 111.9(5) . . ?
C36 C37 C39 111.4(6) . . ?
C40' C37 C38' 105.2(7) . . ?
C36 C37 C38' 101.0(10) . . ?
C39' C37 C38' 104.0(7) . . ?
C38 C37 C40 108.4(5) . . ?
C36 C37 C40 107.7(6) . . ?
C39 C37 C40 106.9(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 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
N3 Ni1 O4 N7 178.1(3) . . . . ?
N8 Ni1 O4 N7 1.6(3) . . . . ?
N3 Ni1 O4 Dy1 18.8(2) . . . . ?
N8 Ni1 O4 Dy1 -157.7(2) . . . . ?
N3 Ni1 O4 Dy2 -101.19(19) . . . 2_756 ?
N8 Ni1 O4 Dy2 82.31(19) . . . 2_756 ?
N11 Ni4 O6 N15 -178.0(3) . . . . ?
N16 Ni4 O6 N15 0.4(3) . . . . ?
N11 Ni4 O6 Dy2 14.6(2) . . . . ?
N16 Ni4 O6 Dy2 -166.9(2) . . . . ?
N24 Ni5 O10 N23 -3.7(3) . . . . ?
N19 Ni5 O10 N23 169.1(3) . . . . ?
N24 Ni5 O10 Dy3 169.5(2) . . . . ?
N19 Ni5 O10 Dy3 -17.7(2) . . . . ?
N3 Ni1 N1 C1 163.9(4) . . . . ?
N8 Ni1 N1 C1 -19.5(4) . . . . ?
N3 Ni1 N1 C4 -9.0(3) . . . . ?
N8 Ni1 N1 C4 167.6(3) . . . . ?
Ni3 O3 N3 C5 -100.0(4) . . . . ?
Dy3 O3 N3 C5 25.2(4) 2_756 . . . ?
Dy1 O3 N3 C5 148.7(3) . . . . ?
Ni3 O3 N3 Ni1 83.0(3) . . . . ?
Dy3 O3 N3 Ni1 -151.8(2) 2_756 . . . ?
Dy1 O3 N3 Ni1 -28.3(4) . . . . ?
O4 Ni1 N3 C5 -169.8(4) . . . . ?
N1 Ni1 N3 C5 14.4(4) . . . . ?
O4 Ni1 N3 O3 7.1(3) . . . . ?
N1 Ni1 N3 O3 -168.7(4) . . . . ?
Ni1 O4 N7 C10 -0.7(4) . . . . ?
Dy1 O4 N7 C10 159.9(3) . . . . ?
Dy2 O4 N7 C10 -121.1(3) 2_756 . . . ?
Ni1 O4 N7 Dy3 -156.72(17) . . . . ?
Dy1 O4 N7 Dy3 4.0(4) . . . . ?
Dy2 O4 N7 Dy3 83.0(2) 2_756 . . . ?
Ni1 O4 N7 Dy2 120.32(18) . . . 2_756 ?
Dy1 O4 N7 Dy2 -79.01(19) . . . 2_756 ?
O4 Ni1 N8 C10 -2.1(3) . . . . ?
N1 Ni1 N8 C10 174.0(3) . . . . ?
N11 Ni4 N9 C12 174.4(5) . . . . ?
N16 Ni4 N9 C12 -4.5(5) . . . . ?
N11 Ni4 N9 C14 -7.8(3) . . . . ?
N16 Ni4 N9 C14 173.3(3) . . . . ?
Dy2 O5 N11 C15 140.2(3) . . . . ?
Dy3 O5 N11 C15 -96.2(4) 2_756 . . . ?
Dy2 O5 N11 Ni4 -30.3(4) . . . . ?
Dy3 O5 N11 Ni4 93.3(3) 2_756 . . . ?
O6 Ni4 N11 C15 -161.3(4) . . . . ?
N9 Ni4 N11 C15 11.9(4) . . . . ?
O6 Ni4 N11 O5 9.3(4) . . . . ?
N9 Ni4 N11 O5 -177.5(4) . . . . ?
N28 Ni2 N13 C17 -2.5(5) 2_756 . . . ?
N15 Ni2 N13 C17 178.6(5) . . . . ?
N28 Ni2 N13 C19 170.8(4) 2_756 . . . ?
N15 Ni2 N13 C19 -8.1(4) . . . . ?
Ni4 O6 N15 C20 -0.2(5) . . . . ?
Dy2 O6 N15 C20 167.8(3) . . . . ?
Ni4 O6 N15 Ni2 -167.7(2) . . . . ?
Dy2 O6 N15 Ni2 0.2(5) . . . . ?
O11 Ni2 N15 C20 -163.7(4) 2_756 . . . ?
N13 Ni2 N15 C20 10.7(4) . . . . ?
O11 Ni2 N15 O6 3.2(4) 2_756 . . . ?
N13 Ni2 N15 O6 177.5(4) . . . . ?
O6 Ni4 N16 C20 -0.6(3) . . . . ?
N9 Ni4 N16 C20 -173.9(3) . . . . ?
N24 Ni5 N17 C21 -8.7(5) . . . . ?
N19 Ni5 N17 C21 178.3(5) . . . . ?
N24 Ni5 N17 C24 173.2(4) . . . . ?
N19 Ni5 N17 C24 0.2(4) . . . . ?
Dy3 O9 N19 C25 -159.1(3) . . . . ?
Dy3 O9 N19 Ni5 22.0(5) . . . . ?
O10 Ni5 N19 C25 178.2(4) . . . . ?
N17 Ni5 N19 C25 1.8(4) . . . . ?
O10 Ni5 N19 O9 -3.0(4) . . . . ?
N17 Ni5 N19 O9 -179.3(4) . . . . ?
Ni5 O10 N23 C30 0.4(5) . . . . ?
Dy3 O10 N23 C30 -172.9(3) . . . . ?
Ni5 O10 N23 Ni3 -155.8(2) . . . 2_756 ?
Dy3 O10 N23 Ni3 30.9(5) . . . 2_756 ?
O10 Ni5 N24 C30 6.0(4) . . . . ?
N17 Ni5 N24 C30 -176.9(4) . . . . ?
Ni2 O11 N27 C35 -3.2(4) 2_756 . . . ?
Dy2 O11 N27 C35 -175.9(3) 2_756 . . . ?
Ni2 O11 N27 Ni3 175.6(2) 2_756 . . . ?
Dy2 O11 N27 Ni3 2.9(5) 2_756 . . . ?
C4 N1 C1 C2 0.3(7) . . . . ?
Ni1 N1 C1 C2 -172.3(4) . . . . ?
C3 N2 C2 C1 0.7(8) . . . . ?
N1 C1 C2 N2 -1.3(8) . . . . ?
C2 N2 C3 C4 0.9(7) . . . . ?
C1 N1 C4 C3 1.2(7) . . . . ?
Ni1 N1 C4 C3 174.9(4) . . . . ?
C1 N1 C4 C5 -170.2(4) . . . . ?
Ni1 N1 C4 C5 3.5(5) . . . . ?
N2 C3 C4 N1 -1.9(7) . . . . ?
N2 C3 C4 C5 168.4(5) . . . . ?
O3 N3 C5 N4 -7.6(7) . . . . ?
Ni1 N3 C5 N4 169.6(4) . . . . ?
O3 N3 C5 C4 167.5(4) . . . . ?
Ni1 N3 C5 C4 -15.3(5) . . . . ?
Dy3 N4 C5 N3 -15.5(6) 2_756 . . . ?
Dy3 N4 C5 C4 170.5(4) 2_756 . . . ?
N1 C4 C5 N3 6.9(6) . . . . ?
C3 C4 C5 N3 -163.9(5) . . . . ?
N1 C4 C5 N4 -178.4(5) . . . . ?
C3 C4 C5 N4 10.8(8) . . . . ?
C8 N6 C6 C7 -0.3(7) . . . . ?
C9 N5 C7 C6 -0.9(7) . . . . ?
Dy3 N5 C7 C6 177.1(3) . . . . ?
N6 C6 C7 N5 0.2(8) . . . . ?
C6 N6 C8 C9 1.0(7) . . . . ?
C7 N5 C9 C8 1.7(7) . . . . ?
Dy3 N5 C9 C8 -176.4(3) . . . . ?
C7 N5 C9 C10 -177.8(4) . . . . ?
Dy3 N5 C9 C10 4.1(5) . . . . ?
N6 C8 C9 N5 -1.9(7) . . . . ?
N6 C8 C9 C10 177.6(4) . . . . ?
Ni1 N8 C10 N7 2.3(6) . . . . ?
Ni1 N8 C10 C9 -174.7(3) . . . . ?
O4 N7 C10 N8 -1.0(6) . . . . ?
Dy3 N7 C10 N8 154.9(3) . . . . ?
Dy2 N7 C10 N8 -88.0(5) 2_756 . . . ?
O4 N7 C10 C9 176.3(3) . . . . ?
Dy3 N7 C10 C9 -27.8(5) . . . . ?
Dy2 N7 C10 C9 89.3(4) 2_756 . . . ?
N5 C9 C10 N8 -168.8(4) . . . . ?
C8 C9 C10 N8 11.7(7) . . . . ?
N5 C9 C10 N7 14.0(6) . . . . ?
C8 C9 C10 N7 -165.5(4) . . . . ?
C13 N10 C11 C12 -0.6(8) . . . . ?
C14 N9 C12 C11 0.7(7) . . . . ?
Ni4 N9 C12 C11 178.4(4) . . . . ?
N10 C11 C12 N9 -0.2(8) . . . . ?
C11 N10 C13 C14 0.7(8) . . . . ?
C12 N9 C14 C13 -0.5(7) . . . . ?
Ni4 N9 C14 C13 -178.6(4) . . . . ?
C12 N9 C14 C15 -178.8(4) . . . . ?
Ni4 N9 C14 C15 3.1(5) . . . . ?
N10 C13 C14 N9 -0.2(8) . . . . ?
N10 C13 C14 C15 177.8(5) . . . . ?
O5 N11 C15 N12 -4.1(7) . . . . ?
Ni4 N11 C15 N12 167.3(4) . . . . ?
O5 N11 C15 C14 175.8(4) . . . . ?
Ni4 N11 C15 C14 -12.8(5) . . . . ?
N9 C14 C15 N11 6.1(6) . . . . ?
C13 C14 C15 N11 -172.1(5) . . . . ?
N9 C14 C15 N12 -174.0(4) . . . . ?
C13 C14 C15 N12 7.8(8) . . . . ?
C18 N14 C16 C17 -1.2(10) . . . . ?
C19 N13 C17 C16 -3.2(8) . . . . ?
Ni2 N13 C17 C16 170.0(5) . . . . ?
N14 C16 C17 N13 3.4(11) . . . . ?
C16 N14 C18 C19 -0.9(9) . . . . ?
C17 N13 C19 C18 1.4(8) . . . . ?
Ni2 N13 C19 C18 -172.8(4) . . . . ?
C17 N13 C19 C20 179.2(5) . . . . ?
Ni2 N13 C19 C20 5.1(5) . . . . ?
N14 C18 C19 N13 0.8(8) . . . . ?
N14 C18 C19 C20 -176.7(5) . . . . ?
O6 N15 C20 N16 -0.4(6) . . . . ?
Ni2 N15 C20 N16 167.9(3) . . . . ?
O6 N15 C20 C19 -178.5(4) . . . . ?
Ni2 N15 C20 C19 -10.1(5) . . . . ?
Ni4 N16 C20 N15 0.7(6) . . . . ?
Ni4 N16 C20 C19 178.4(4) . . . . ?
N13 C19 C20 N15 2.9(6) . . . . ?
C18 C19 C20 N15 -179.4(5) . . . . ?
N13 C19 C20 N16 -175.0(4) . . . . ?
C18 C19 C20 N16 2.7(8) . . . . ?
C24 N17 C21 C22 0.8(8) . . . . ?
Ni5 N17 C21 C22 -177.3(4) . . . . ?
C23 N18 C22 C21 -1.2(9) . . . . ?
N17 C21 C22 N18 0.3(9) . . . . ?
C22 N18 C23 C24 1.1(9) . . . . ?
C21 N17 C24 C23 -0.8(7) . . . . ?
Ni5 N17 C24 C23 177.6(4) . . . . ?
C21 N17 C24 C25 179.7(5) . . . . ?
Ni5 N17 C24 C25 -1.9(5) . . . . ?
N18 C23 C24 N17 -0.1(9) . . . . ?
N18 C23 C24 C25 179.2(5) . . . . ?
O9 N19 C25 N20 1.2(7) . . . . ?
Ni5 N19 C25 N20 -179.9(4) . . . . ?
O9 N19 C25 C24 177.8(4) . . . . ?
Ni5 N19 C25 C24 -3.2(6) . . . . ?
N17 C24 C25 N19 3.3(6) . . . . ?
C23 C24 C25 N19 -176.1(5) . . . . ?
N17 C24 C25 N20 180.0(5) . . . . ?
C23 C24 C25 N20 0.6(9) . . . . ?
C28 N22 C26 C27 -0.8(9) . . . . ?
C29 N21 C27 C26 0.6(7) . . . . ?
Ni3 N21 C27 C26 -175.3(4) 2_756 . . . ?
N22 C26 C27 N21 -0.5(9) . . . . ?
C26 N22 C28 C29 1.9(9) . . . . ?
C27 N21 C29 C28 0.4(8) . . . . ?
Ni3 N21 C29 C28 176.9(4) 2_756 . . . ?
C27 N21 C29 C30 178.9(4) . . . . ?
Ni3 N21 C29 C30 -4.6(6) 2_756 . . . ?
N22 C28 C29 N21 -1.8(9) . . . . ?
N22 C28 C29 C30 180.0(5) . . . . ?
O10 N23 C30 N24 5.1(7) . . . . ?
Ni3 N23 C30 N24 162.6(4) 2_756 . . . ?
O10 N23 C30 C29 -168.7(4) . . . . ?
Ni3 N23 C30 C29 -11.2(6) 2_756 . . . ?
Ni5 N24 C30 N23 -8.0(6) . . . . ?
Ni5 N24 C30 C29 165.1(4) . . . . ?
N21 C29 C30 N23 10.1(7) . . . . ?
C28 C29 C30 N23 -171.6(5) . . . . ?
N21 C29 C30 N24 -163.4(5) . . . . ?
C28 C29 C30 N24 15.0(9) . . . . ?
C34 N25 C31 C32 1.9(8) . . . . ?
Ni3 N25 C31 C32 -175.8(4) . . . . ?
C33 N26 C32 C31 0.3(9) . . . . ?
N25 C31 C32 N26 -1.4(9) . . . . ?
C32 N26 C33 C34 0.2(8) . . . . ?
C31 N25 C34 C33 -1.4(7) . . . . ?
Ni3 N25 C34 C33 176.6(4) . . . . ?
C31 N25 C34 C35 -178.9(4) . . . . ?
Ni3 N25 C34 C35 -0.9(5) . . . . ?
N26 C33 C34 N25 0.4(8) . . . . ?
N26 C33 C34 C35 177.7(5) . . . . ?
O11 N27 C35 N28 1.5(6) . . . . ?
Ni3 N27 C35 N28 -177.4(3) . . . . ?
O11 N27 C35 C34 178.3(4) . . . . ?
Ni3 N27 C35 C34 -0.6(5) . . . . ?
Ni2 N28 C35 N27 1.0(6) 2_756 . . . ?
Ni2 N28 C35 C34 -175.4(4) 2_756 . . . ?
N25 C34 C35 N27 1.0(6) . . . . ?
C33 C34 C35 N27 -176.5(5) . . . . ?
N25 C34 C35 N28 177.6(5) . . . . ?
C33 C34 C35 N28 0.1(8) . . . . ?
Dy2 O8 C36 O7 -12.9(5) . . . . ?
Dy2 O8 C36 C37 165.8(4) . . . . ?
Dy2 O7 C36 O8 12.3(5) . . . . ?
Dy2 O7 C36 C37 -166.4(4) . . . . ?
O8 C36 C37 C38 -107.1(6) . . . . ?
O7 C36 C37 C38 71.5(7) . . . . ?
O8 C36 C37 C40' -172.0(9) . . . . ?
O7 C36 C37 C40' 6.6(10) . . . . ?
O8 C36 C37 C39' 54.7(9) . . . . ?
O7 C36 C37 C39' -126.7(8) . . . . ?
O8 C36 C37 C39 17.8(7) . . . . ?
O7 C36 C37 C39 -163.6(5) . . . . ?
O8 C36 C37 C38' -56.7(8) . . . . ?
O7 C36 C37 C38' 122.0(8) . . . . ?
O8 C36 C37 C40 134.8(6) . . . . ?
O7 C36 C37 C40 -46.6(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C31 H31 N23 0.95 2.68 3.173(7) 113.2 2_756
C31 H31 O10 0.95 2.49 3.225(7) 134.1 2_756
C23 H23 N10 0.95 2.68 3.553(7) 153.6 1_556
C22 H22 N14 0.95 2.56 3.500(7) 168.1 4_656
C12 H12 N2 0.95 2.68 3.560(7) 155.0 5_756
C7 H7 O9 0.95 2.47 3.073(6) 121.3 .
C3 H3 N6 0.95 2.62 3.089(6) 111.0 6
N20 H20B N10 0.90 2.08 2.966(6) 168.2 1_556
N16 H16A N2 0.90 2.26 3.101(6) 154.5 5_756
N12 H12A N19 0.90 2.66 3.098(6) 111.3 2_756
O2 H2A O12' 0.85 2.55 3.15(2) 128.4 2_756
O1 H1A O12 0.85 2.17 2.827(4) 133.5 .
C31 H31 N23 0.95 2.68 3.173(7) 113.2 2_756
C31 H31 O10 0.95 2.49 3.225(7) 134.1 2_756
C23 H23 N10 0.95 2.68 3.553(7) 153.6 1_556
C22 H22 N14 0.95 2.56 3.500(7) 168.1 4_656
C12 H12 N2 0.95 2.68 3.560(7) 155.0 5_756
C7 H7 O9 0.95 2.47 3.073(6) 121.3 .
C3 H3 N6 0.95 2.62 3.089(6) 111.0 6
N20 H20B N10 0.90 2.08 2.966(6) 168.2 1_556
N16 H16A N2 0.90 2.26 3.101(6) 154.5 5_756
N12 H12A N19 0.90 2.66 3.098(6) 111.3 2_756
O2 H2A O12' 0.85 2.55 3.15(2) 128.4 2_756
O1 H1A O12 0.85 2.17 2.827(4) 133.5 .
O1 H1A O12 0.85 2.17 2.827(4) 133.5 .
O2 H2A O12' 0.85 2.55 3.15(2) 128.4 2_756
N12 H12A N19 0.90 2.66 3.098(6) 111.3 2_756
N16 H16A N2 0.90 2.26 3.101(6) 154.5 5_756
N20 H20B N10 0.90 2.08 2.966(6) 168.2 1_556
C3 H3 N6 0.95 2.62 3.089(6) 111.0 6
C7 H7 O9 0.95 2.47 3.073(6) 121.3 .
C12 H12 N2 0.95 2.68 3.560(7) 155.0 5_756
C22 H22 N14 0.95 2.56 3.500(7) 168.1 4_656
C23 H23 N10 0.95 2.68 3.553(7) 153.6 1_556
C31 H31 O10 0.95 2.49 3.225(7) 134.1 2_756
C31 H31 N23 0.95 2.68 3.173(7) 113.2 2_756

_refine_diff_density_max         1.262
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.139

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1462855'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H114 Dy8 N54 Ni6 O51'
_chemical_formula_weight         4288.50

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'
Dy Dy -9.8046 9.8477 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4776(6)
_cell_length_b                   16.9719(6)
_cell_length_c                   18.0802(8)
_cell_angle_alpha                109.068(4)
_cell_angle_beta                 97.492(4)
_cell_angle_gamma                98.660(3)
_cell_volume                     3792.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_F_000             2070
_exptl_transmission_factor_min   0.108
_exptl_transmission_factor_max   0.125
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    22.209
_shelx_estimated_absorpt_T_min   0.108
_shelx_estimated_absorpt_T_max   0.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  none
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27871
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.867
_diffrn_reflns_theta_max         73.770
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             14683
_reflns_number_gt                8660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

The unit cell contains 7 methanol molecules  and 2  nitrate ions
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions by SQUEEZE/PLATON.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1837P)²+164.5032P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14683
_refine_ls_number_parameters     797
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.1135
_refine_ls_wR_factor_ref         0.3825
_refine_ls_wR_factor_gt          0.3423
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.095 0.070 0.419 1339.2 382.8
_platon_squeeze_details          
; ?
;


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.59801(10) 0.49683(8) 0.64972(7) 0.0381(3) Uani 1 1 d . . . . .
Dy2 Dy 0.56845(10) 0.62488(8) 0.53430(7) 0.0373(3) Uani 1 1 d . . . . .
Dy3 Dy 0.54856(11) 0.26507(8) 0.57639(8) 0.0445(4) Uani 1 1 d . . . . .
Dy4 Dy 0.21632(11) 0.30890(8) 0.30572(8) 0.0423(4) Uani 1 1 d . . . . .
Ni1 Ni 0.3251(3) 0.1541(2) 0.3914(2) 0.0462(10) Uani 1 1 d . . . . .
Ni2 Ni 0.6980(3) 0.5070(3) 0.8520(2) 0.0467(10) Uani 1 1 d . . . . .
Ni3 Ni 0.2037(4) 0.1162(3) 0.1273(2) 0.0577(12) Uani 1 1 d . . . . .
O1 O 0.1306(17) 0.2699(12) 0.1758(11) 0.068(6) Uani 1 1 d . . . . .
O2 O 0.2477(15) 0.1776(11) 0.2332(10) 0.058(5) Uani 1 1 d . . . . .
O3 O 0.4057(15) 0.1703(12) 0.5626(10) 0.059(5) Uani 1 1 d . . . . .
O4 O 0.6486(14) 0.3843(9) 0.6811(10) 0.048(4) Uani 1 1 d . . . . .
O5 O 0.5090(14) 0.5292(11) 0.7507(10) 0.054(4) Uani 1 1 d . . . . .
O6 O 0.7653(11) 0.5650(8) 0.7232(9) 0.038(3) Uani 1 1 d . . . . .
O7 O 0.0517(17) 0.2133(13) 0.3014(13) 0.071(5) Uani 1 1 d . U . . .
O8 O 0.0611(16) 0.3472(13) 0.3446(12) 0.065(5) Uani 1 1 d . U . . .
O9 O -0.085(3) 0.262(2) 0.314(2) 0.130(11) Uani 1 1 d . U . . .
O10 O 0.2721(13) 0.2659(9) 0.4130(9) 0.044(4) Uani 1 1 d . . . . .
H10 H 0.2254 0.2723 0.4508 0.053 Uiso 1 1 calc R U . . .
O11 O 0.3913(11) 0.3483(8) 0.3224(9) 0.038(3) Uani 1 1 d . . . . .
H11 H 0.4297 0.3155 0.2853 0.046 Uiso 1 1 calc R U . . .
O12 O 0.4662(13) 0.2359(9) 0.4369(9) 0.045(4) Uani 1 1 d . . . . .
H12 H 0.5138 0.2243 0.4000 0.054 Uiso 1 1 calc R U . . .
O13 O 0.610(2) 0.1318(16) 0.5536(15) 0.086(7) Uani 1 1 d . U . . .
O14 O 0.767(3) 0.117(2) 0.548(2) 0.135(11) Uani 1 1 d . U . . .
O15 O 0.723(2) 0.2401(17) 0.5664(16) 0.097(8) Uani 1 1 d . U . . .
O16 O 0.5988(12) 0.3866(10) 0.5339(9) 0.042(4) Uani 1 1 d . . . . .
O17 O 0.5377(11) 0.4819(8) 0.4350(8) 0.035(3) Uani 1 1 d . . . . .
O18 O 0.6959(12) 0.5638(9) 0.5784(8) 0.039(3) Uani 1 1 d . . . . .
O19 O 0.5570(12) 0.6360(9) 0.4080(9) 0.041(4) Uani 1 1 d . . . . .
H19 H 0.6166 0.6399 0.3826 0.049 Uiso 1 1 calc R U . . .
N1 N 0.144(2) 0.0579(13) 0.0177(13) 0.066(7) Uani 1 1 d . . . . .
N2 N 0.029(3) -0.0113(18) -0.1369(15) 0.091(10) Uani 1 1 d . . . . .
N3 N 0.131(2) 0.1978(14) 0.1199(14) 0.070(8) Uani 1 1 d . . . . .
N4 N 0.002(2) 0.2297(16) 0.0390(15) 0.076(8) Uani 1 1 d . . . . .
H4A H -0.0602 0.2018 0.0140 0.091 Uiso 1 1 d R U . . .
H4B H -0.0021 0.2661 0.0858 0.091 Uiso 1 1 d R U . . .
N5 N 0.3909(19) 0.0482(13) 0.3432(13) 0.057(6) Uani 1 1 d . . . . .
N6 N 0.495(3) -0.0747(18) 0.2670(17) 0.089(10) Uani 1 1 d . . . . .
N7 N 0.3105(19) 0.1377(13) 0.2737(12) 0.054(6) Uani 1 1 d . . . . .
N8 N 0.283(2) 0.0402(15) 0.1469(13) 0.070(7) Uani 1 1 d . . . . .
H8A H 0.2932 -0.0047 0.1118 0.084 Uiso 1 1 calc R U . . .
N9 N 0.1777(16) 0.0776(14) 0.3759(13) 0.052(5) Uani 1 1 d . . . . .
N10 N 0.004(3) -0.032(3) 0.373(2) 0.119(12) Uani 1 1 d . U . . .
N11 N 0.3291(15) 0.1420(13) 0.5004(11) 0.046(5) Uani 1 1 d . . . . .
N12 N 0.237(2) 0.082(2) 0.5786(16) 0.085(9) Uani 1 1 d . . . . .
H12A H 0.2364 0.0277 0.5739 0.101 Uiso 1 1 d R U . . .
H12B H 0.2879 0.1124 0.6209 0.101 Uiso 1 1 d R U . . .
N13 N 0.6119(17) 0.4335(14) 0.9038(13) 0.053(5) Uani 1 1 d . . . . .
N14 N 0.511(3) 0.314(2) 0.956(2) 0.104(11) Uani 1 1 d . . . . .
H14 H 0.4787 0.2775 0.9731 0.125 Uiso 1 1 calc R U . . .
N15 N 0.6414(15) 0.3969(12) 0.7599(11) 0.042(4) Uani 1 1 d . . . . .
N16 N 0.539(2) 0.2626(16) 0.7086(14) 0.066(7) Uani 1 1 d . . . . .
H16 H 0.5095 0.2179 0.7158 0.079 Uiso 1 1 calc R U . . .
N17 N 0.7312(16) 0.6273(13) 0.9461(11) 0.048(5) Uani 1 1 d . . . . .
N18 N 0.755(2) 0.7903(18) 1.0517(16) 0.078(8) Uani 1 1 d . . . . .
N19 N 0.5866(15) 0.5634(12) 0.8165(11) 0.041(4) Uani 1 1 d . . . . .
N20 N 0.525(2) 0.6905(15) 0.8398(14) 0.062(6) Uani 1 1 d . . . . .
H20A H 0.4710 0.6555 0.8080 0.074 Uiso 1 1 d R U . . .
H20B H 0.5065 0.7231 0.8812 0.074 Uiso 1 1 d R U . . .
N21 N 0.8314(18) 0.4673(13) 0.8884(12) 0.052(5) Uani 1 1 d . . . . .
N26 N 0.011(2) 0.277(2) 0.3214(18) 0.082(8) Uani 1 1 d . U . . .
N22 N 1.011(2) 0.4098(17) 0.9131(18) 0.073(7) Uani 1 1 d . . . . .
N23 N 0.949(3) 0.527(2) 0.7428(18) 0.093(9) Uani 1 1 d . U . . .
H23A H 0.9310 0.5442 0.7040 0.111 Uiso 1 1 calc R U . . .
H23B H 1.0067 0.5126 0.7489 0.111 Uiso 1 1 calc R U . . .
N24 N 0.7972(13) 0.5442(11) 0.7892(10) 0.034(4) Uani 1 1 d . . . . .
N25 N 0.698(3) 0.161(2) 0.5560(19) 0.089(9) Uani 1 1 d . U . . .
C1 C 0.070(3) 0.0984(18) -0.0089(16) 0.073(10) Uani 1 1 d . . . . .
C2 C 0.157(3) -0.0137(18) -0.0325(18) 0.073(9) Uani 1 1 d . . . . .
H2 H 0.2060 -0.0418 -0.0171 0.088 Uiso 1 1 calc R U . . .
C3 C 0.096(3) -0.048(2) -0.1112(19) 0.091(12) Uani 1 1 d . . . . .
H3 H 0.1056 -0.1000 -0.1457 0.109 Uiso 1 1 calc R U . . .
C4 C 0.017(3) 0.061(2) -0.0835(19) 0.084(11) Uani 1 1 d . . . . .
H4 H -0.0333 0.0878 -0.0996 0.100 Uiso 1 1 calc R U . . .
C5 C 0.063(2) 0.1759(17) 0.0498(15) 0.059(7) Uani 1 1 d . . . . .
C6 C 0.384(3) 0.0199(16) 0.2610(16) 0.067(9) Uani 1 1 d . . . . .
C7 C 0.449(2) 0.0098(17) 0.3811(17) 0.060(7) Uani 1 1 d . . . . .
H7 H 0.4568 0.0263 0.4362 0.072 Uiso 1 1 calc R U . . .
C8 C 0.497(3) -0.0498(19) 0.344(2) 0.079(10) Uani 1 1 d . . . . .
H8 H 0.5331 -0.0753 0.3743 0.095 Uiso 1 1 calc R U . . .
C9 C 0.430(3) -0.042(2) 0.224(2) 0.086(11) Uani 1 1 d . . . . .
H9 H 0.4184 -0.0629 0.1683 0.104 Uiso 1 1 calc R U . . .
C10 C 0.320(2) 0.0683(18) 0.2240(16) 0.061(7) Uani 1 1 d . . . . .
C11 C 0.166(2) 0.058(2) 0.4389(18) 0.067(8) Uani 1 1 d . . . . .
C12 C 0.081(3) -0.002(2) 0.436(2) 0.088(10) Uani 1 1 d . U . . .
H12C H 0.0771 -0.0199 0.4789 0.106 Uiso 1 1 calc R U . . .
C13 C 0.016(4) -0.011(3) 0.310(3) 0.115(14) Uani 1 1 d . U . . .
H13 H -0.0350 -0.0335 0.2643 0.138 Uiso 1 1 calc R U . . .
C14 C 0.104(3) 0.046(2) 0.313(2) 0.074(8) Uani 1 1 d . U . . .
H14A H 0.1114 0.0610 0.2686 0.089 Uiso 1 1 calc R U . . .
C15 C 0.250(3) 0.094(2) 0.5065(15) 0.064(8) Uani 1 1 d . . . . .
C16 C 0.573(2) 0.3523(19) 0.8524(16) 0.057(7) Uani 1 1 d . . . . .
C18 C 0.552(3) 0.392(3) 1.006(2) 0.085(11) Uani 1 1 d . . . . .
H18 H 0.5479 0.4068 1.0591 0.102 Uiso 1 1 calc R U . . .
C20 C 0.583(2) 0.3339(18) 0.7693(17) 0.056(7) Uani 1 1 d . . . . .
C21 C 0.673(2) 0.6820(16) 0.9345(16) 0.056(7) Uani 1 1 d . . . . .
C22 C 0.799(2) 0.658(2) 1.0129(18) 0.066(8) Uani 1 1 d . . . . .
H22 H 0.8413 0.6239 1.0243 0.079 Uiso 1 1 calc R U . . .
C23 C 0.810(3) 0.737(2) 1.066(2) 0.085(11) Uani 1 1 d . . . . .
H23 H 0.8570 0.7549 1.1132 0.103 Uiso 1 1 calc R U . . .
C24 C 0.683(3) 0.7611(18) 0.9862(19) 0.070(8) Uani 1 1 d . . . . .
H24 H 0.6404 0.7959 0.9760 0.084 Uiso 1 1 calc R U . . .
C25 C 0.592(2) 0.6449(17) 0.8622(18) 0.057(7) Uani 1 1 d . . . . .
C26 C 0.904(2) 0.4818(16) 0.8527(16) 0.053(6) Uani 1 1 d . . . . .
C27 C 0.841(3) 0.4196(19) 0.9360(19) 0.070(9) Uani 1 1 d . . . . .
H27 H 0.7873 0.4040 0.9596 0.084 Uiso 1 1 calc R U . . .
C28 C 0.938(3) 0.3948(19) 0.947(2) 0.073(9) Uani 1 1 d . . . . .
H28 H 0.9476 0.3658 0.9824 0.087 Uiso 1 1 calc R U . . .
C29 C 0.998(2) 0.452(3) 0.861(2) 0.093(12) Uani 1 1 d . . . . .
H29 H 1.0471 0.4602 0.8311 0.111 Uiso 1 1 calc R U . . .
C30 C 0.8864(18) 0.5236(19) 0.7931(17) 0.055(7) Uani 1 1 d . . . . .
C31 C 0.685(2) 0.3832(14) 0.5002(13) 0.045(6) Uani 1 1 d . . . . .
H31A H 0.6777 0.3260 0.4622 0.054 Uiso 1 1 calc R U . . .
H31B H 0.7434 0.3925 0.5419 0.054 Uiso 1 1 calc R U . . .
C32 C 0.755(2) 0.5363(16) 0.5200(15) 0.050(6) Uani 1 1 d . . . . .
H32A H 0.8227 0.5367 0.5464 0.060 Uiso 1 1 calc R U . . .
H32B H 0.7629 0.5769 0.4928 0.060 Uiso 1 1 calc R U . . .
C33 C 0.6209(16) 0.4466(12) 0.4015(13) 0.035(4) Uani 1 1 d . . . . .
H33A H 0.6443 0.4780 0.3687 0.042 Uiso 1 1 calc R U . . .
H33B H 0.5931 0.3882 0.3665 0.042 Uiso 1 1 calc R U . . .
C34 C 0.711(2) 0.4467(15) 0.4572(14) 0.047(6) Uani 1 1 d . . . . .
C35 C 0.792(2) 0.4177(19) 0.4083(18) 0.063(7) Uani 1 1 d . U . . .
H35A H 0.8436 0.4037 0.4420 0.075 Uiso 1 1 calc R U . . .
H35B H 0.7599 0.3655 0.3643 0.075 Uiso 1 1 calc R U . . .
C36 C 0.844(3) 0.475(2) 0.376(2) 0.091(10) Uani 1 1 d . U . . .
H36A H 0.7952 0.4891 0.3410 0.136 Uiso 1 1 calc R U . . .
H36B H 0.8922 0.4491 0.3466 0.136 Uiso 1 1 calc R U . . .
H36C H 0.8799 0.5267 0.4186 0.136 Uiso 1 1 calc R U . . .
C17 C 0.603(2) 0.451(2) 0.9786(18) 0.064(7) Uani 1 1 d . . . . .
H17 H 0.6312 0.5056 1.0148 0.077 Uiso 1 1 calc R U . . .
C19 C 0.520(3) 0.292(2) 0.8790(19) 0.078(10) Uani 1 1 d . . . . .
H19A H 0.4919 0.2369 0.8435 0.093 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
Dy1 O5 2.277(17) . ?
Dy1 O16 2.310(16) . ?
Dy1 O4 2.331(14) . ?
Dy1 O6 2.369(14) . ?
Dy1 O18 2.376(15) . ?
Dy1 O17 2.377(13) 2_666 ?
Dy1 O11 2.486(13) 2_666 ?
Dy1 O19 2.648(15) 2_666 ?
Dy1 Dy2 3.4990(15) . ?
Dy1 Dy2 3.5408(18) 2_666 ?
Dy1 Dy4 3.6105(19) 2_666 ?
Dy1 Dy3 3.6396(18) . ?
Dy2 O18 2.319(14) . ?
Dy2 O19 2.339(13) . ?
Dy2 O16 2.372(15) 2_666 ?
Dy2 O12 2.380(15) 2_666 ?
Dy2 O17 2.393(14) 2_666 ?
Dy2 O17 2.437(13) . ?
Dy2 O11 2.451(15) 2_666 ?
Dy2 O10 2.465(17) 2_666 ?
Dy2 Dy3 3.5338(16) 2_666 ?
Dy2 Dy1 3.5408(18) 2_666 ?
Dy2 Dy4 3.5707(18) 2_666 ?
Dy3 O3 2.244(19) . ?
Dy3 O19 2.332(16) 2_666 ?
Dy3 O4 2.346(17) . ?
Dy3 N16 2.42(2) . ?
Dy3 O13 2.45(2) . ?
Dy3 O16 2.460(13) . ?
Dy3 O15 2.46(3) . ?
Dy3 O12 2.475(16) . ?
Dy3 Dy2 3.5338(16) 2_666 ?
Dy4 O11 2.303(15) . ?
Dy4 O1 2.311(17) . ?
Dy4 O2 2.320(18) . ?
Dy4 O6 2.350(12) 2_666 ?
Dy4 O10 2.359(14) . ?
Dy4 O8 2.41(2) . ?
Dy4 O18 2.467(15) 2_666 ?
Dy4 O7 2.52(2) . ?
Dy4 Dy2 3.5707(18) 2_666 ?
Dy4 Dy1 3.6105(19) 2_666 ?
Ni1 N7 2.033(19) . ?
Ni1 N11 2.042(18) . ?
Ni1 O10 2.064(15) . ?
Ni1 O12 2.067(17) . ?
Ni1 N5 2.11(2) . ?
Ni1 N9 2.13(2) . ?
Ni2 N15 2.01(2) . ?
Ni2 N24 2.021(17) . ?
Ni2 N19 2.041(19) . ?
Ni2 N13 2.10(2) . ?
Ni2 N21 2.11(2) . ?
Ni2 N17 2.13(2) . ?
Ni3 O2 1.822(18) . ?
Ni3 N3 1.84(3) . ?
Ni3 N8 1.88(2) . ?
Ni3 N1 1.90(2) . ?
O1 N3 1.31(3) . ?
O2 N7 1.43(2) . ?
O3 N11 1.32(2) . ?
O4 N15 1.39(2) . ?
O5 N19 1.38(3) . ?
O6 N24 1.39(2) . ?
O6 Dy4 2.350(12) 2_666 ?
O7 N26 1.25(3) . ?
O8 N26 1.19(3) . ?
O9 N26 1.26(4) . ?
O10 Dy2 2.465(17) 2_666 ?
O10 H10 0.9800 . ?
O11 Dy2 2.451(15) 2_666 ?
O11 Dy1 2.486(13) 2_666 ?
O11 H11 0.9800 . ?
O12 Dy2 2.380(15) 2_666 ?
O12 H12 0.9800 . ?
O13 N25 1.21(4) . ?
O14 N25 1.27(4) . ?
O15 N25 1.28(4) . ?
O16 C31 1.38(3) . ?
O16 Dy2 2.372(15) 2_666 ?
O17 C33 1.46(3) . ?
O17 Dy1 2.377(13) 2_666 ?
O17 Dy2 2.393(14) 2_666 ?
O18 C32 1.41(3) . ?
O18 Dy4 2.467(15) 2_666 ?
O19 Dy3 2.332(16) 2_666 ?
O19 Dy1 2.648(15) 2_666 ?
O19 H19 0.9800 . ?
N1 C2 1.31(4) . ?
N1 C1 1.41(4) . ?
N2 C3 1.31(5) . ?
N2 C4 1.34(5) . ?
N3 C5 1.37(3) . ?
N4 C5 1.36(4) . ?
N4 H4A 0.8819 . ?
N4 H4B 0.8847 . ?
N5 C7 1.35(3) . ?
N5 C6 1.39(3) . ?
N6 C8 1.32(4) . ?
N6 C9 1.40(4) . ?
N7 C10 1.26(3) . ?
N8 C10 1.32(3) . ?
N8 H8A 0.8600 . ?
N9 C14 1.31(4) . ?
N9 C11 1.31(3) . ?
N10 C13 1.33(6) . ?
N10 C12 1.33(5) . ?
N11 C15 1.28(4) . ?
N12 C15 1.41(3) . ?
N12 H12A 0.8891 . ?
N12 H12B 0.9042 . ?
N13 C17 1.31(3) . ?
N13 C16 1.36(4) . ?
N14 C18 1.31(5) . ?
N14 C19 1.35(4) . ?
N14 H14 0.8600 . ?
N15 C20 1.30(3) . ?
N16 C20 1.33(4) . ?
N16 H16 0.8600 . ?
N17 C22 1.31(3) . ?
N17 C21 1.35(3) . ?
N18 C23 1.31(4) . ?
N18 C24 1.32(4) . ?
N19 C25 1.34(3) . ?
N20 C25 1.38(3) . ?
N20 H20A 0.8671 . ?
N20 H20B 0.8666 . ?
N21 C26 1.28(3) . ?
N21 C27 1.37(3) . ?
N22 C28 1.27(4) . ?
N22 C29 1.37(4) . ?
N23 C30 1.33(4) . ?
N23 H23A 0.8600 . ?
N23 H23B 0.8600 . ?
N24 C30 1.30(3) . ?
C1 C4 1.34(4) . ?
C1 C5 1.42(4) . ?
C2 C3 1.43(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C6 C9 1.33(4) . ?
C6 C10 1.51(3) . ?
C7 C8 1.32(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C11 C12 1.39(5) . ?
C11 C15 1.44(4) . ?
C12 H12C 0.9300 . ?
C13 C14 1.40(6) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9300 . ?
C16 C19 1.41(4) . ?
C16 C20 1.46(4) . ?
C18 C17 1.39(4) . ?
C18 H18 0.9300 . ?
C21 C24 1.33(4) . ?
C21 C25 1.47(4) . ?
C22 C23 1.34(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 C29 1.43(4) . ?
C26 C30 1.48(3) . ?
C27 C28 1.45(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C31 C34 1.55(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C34 1.54(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.47(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.54(4) . ?
C35 C36 1.44(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C17 H17 0.9300 . ?
C19 H19A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Dy1 O16 140.2(6) . . ?
O5 Dy1 O4 92.9(6) . . ?
O16 Dy1 O4 70.3(5) . . ?
O5 Dy1 O6 99.4(6) . . ?
O16 Dy1 O6 112.2(6) . . ?
O4 Dy1 O6 80.2(5) . . ?
O5 Dy1 O18 140.6(6) . . ?
O16 Dy1 O18 76.2(5) . . ?
O4 Dy1 O18 119.6(6) . . ?
O6 Dy1 O18 68.1(5) . . ?
O5 Dy1 O17 89.2(6) . 2_666 ?
O16 Dy1 O17 81.5(5) . 2_666 ?
O4 Dy1 O17 138.0(5) . 2_666 ?
O6 Dy1 O17 140.7(4) . 2_666 ?
O18 Dy1 O17 80.9(5) . 2_666 ?
O5 Dy1 O11 79.4(6) . 2_666 ?
O16 Dy1 O11 131.3(5) . 2_666 ?
O4 Dy1 O11 151.4(5) . 2_666 ?
O6 Dy1 O11 74.1(5) . 2_666 ?
O18 Dy1 O11 61.3(5) . 2_666 ?
O17 Dy1 O11 69.9(5) 2_666 2_666 ?
O5 Dy1 O19 80.5(6) . 2_666 ?
O16 Dy1 O19 60.1(5) . 2_666 ?
O4 Dy1 O19 71.7(5) . 2_666 ?
O6 Dy1 O19 151.9(4) . 2_666 ?
O18 Dy1 O19 128.3(5) . 2_666 ?
O17 Dy1 O19 67.3(4) 2_666 2_666 ?
O11 Dy1 O19 132.6(5) 2_666 2_666 ?
O5 Dy1 Dy2 111.1(4) . . ?
O16 Dy1 Dy2 87.9(3) . . ?
O4 Dy1 Dy2 155.7(4) . . ?
O6 Dy1 Dy2 99.0(3) . . ?
O18 Dy1 Dy2 41.2(3) . . ?
O17 Dy1 Dy2 43.0(3) 2_666 . ?
O11 Dy1 Dy2 44.5(3) 2_666 . ?
O19 Dy1 Dy2 107.3(3) 2_666 . ?
O5 Dy1 Dy2 110.8(5) . 2_666 ?
O16 Dy1 Dy2 41.5(4) . 2_666 ?
O4 Dy1 Dy2 97.9(4) . 2_666 ?
O6 Dy1 Dy2 149.8(4) . 2_666 ?
O18 Dy1 Dy2 87.7(4) . 2_666 ?
O17 Dy1 Dy2 43.3(3) 2_666 2_666 ?
O11 Dy1 Dy2 110.6(3) 2_666 2_666 ?
O19 Dy1 Dy2 41.3(3) 2_666 2_666 ?
Dy2 Dy1 Dy2 70.53(4) . 2_666 ?
O5 Dy1 Dy4 103.5(5) . 2_666 ?
O16 Dy1 Dy4 116.3(4) . 2_666 ?
O4 Dy1 Dy4 119.3(4) . 2_666 ?
O6 Dy1 Dy4 39.9(3) . 2_666 ?
O18 Dy1 Dy4 42.8(4) . 2_666 ?
O17 Dy1 Dy4 100.8(3) 2_666 2_666 ?
O11 Dy1 Dy4 39.2(4) 2_666 2_666 ?
O19 Dy1 Dy4 167.6(3) 2_666 2_666 ?
Dy2 Dy1 Dy4 60.27(3) . 2_666 ?
Dy2 Dy1 Dy4 127.40(4) 2_666 2_666 ?
O5 Dy1 Dy3 103.3(4) . . ?
O16 Dy1 Dy3 41.8(3) . . ?
O4 Dy1 Dy3 39.1(4) . . ?
O6 Dy1 Dy3 115.0(3) . . ?
O18 Dy1 Dy3 116.0(4) . . ?
O17 Dy1 Dy3 99.8(3) 2_666 . ?
O11 Dy1 Dy3 169.5(3) 2_666 . ?
O19 Dy1 Dy3 39.7(3) 2_666 . ?
Dy2 Dy1 Dy3 126.22(5) . . ?
Dy2 Dy1 Dy3 58.94(3) 2_666 . ?
Dy4 Dy1 Dy3 146.25(5) 2_666 . ?
O18 Dy2 O19 119.2(5) . . ?
O18 Dy2 O16 151.0(5) . 2_666 ?
O19 Dy2 O16 64.1(5) . 2_666 ?
O18 Dy2 O12 136.9(5) . 2_666 ?
O19 Dy2 O12 79.6(5) . 2_666 ?
O16 Dy2 O12 71.4(5) 2_666 2_666 ?
O18 Dy2 O17 81.8(5) . 2_666 ?
O19 Dy2 O17 124.8(5) . 2_666 ?
O16 Dy2 O17 74.9(5) 2_666 2_666 ?
O12 Dy2 O17 121.0(5) 2_666 2_666 ?
O18 Dy2 O17 75.6(5) . . ?
O19 Dy2 O17 71.6(5) . . ?
O16 Dy2 O17 79.0(5) 2_666 . ?
O12 Dy2 O17 145.5(5) 2_666 . ?
O17 Dy2 O17 65.4(6) 2_666 . ?
O18 Dy2 O11 62.6(5) . 2_666 ?
O19 Dy2 O11 164.6(5) . 2_666 ?
O16 Dy2 O11 122.7(5) 2_666 2_666 ?
O12 Dy2 O11 89.5(5) 2_666 2_666 ?
O17 Dy2 O11 70.3(4) 2_666 2_666 ?
O17 Dy2 O11 122.0(4) . 2_666 ?
O18 Dy2 O10 71.8(5) . 2_666 ?
O19 Dy2 O10 91.9(5) . 2_666 ?
O16 Dy2 O10 136.7(5) 2_666 2_666 ?
O12 Dy2 O10 69.0(5) 2_666 2_666 ?
O17 Dy2 O10 142.3(5) 2_666 2_666 ?
O17 Dy2 O10 129.3(5) . 2_666 ?
O11 Dy2 O10 73.9(4) 2_666 2_666 ?
O18 Dy2 Dy1 42.4(4) . . ?
O19 Dy2 Dy1 147.3(4) . . ?
O16 Dy2 Dy1 117.6(3) 2_666 . ?
O12 Dy2 Dy1 132.9(4) 2_666 . ?
O17 Dy2 Dy1 42.6(3) 2_666 . ?
O17 Dy2 Dy1 76.8(3) . . ?
O11 Dy2 Dy1 45.3(3) 2_666 . ?
O10 Dy2 Dy1 102.1(3) 2_666 . ?
O18 Dy2 Dy3 156.6(4) . 2_666 ?
O19 Dy2 Dy3 40.8(4) . 2_666 ?
O16 Dy2 Dy3 44.0(3) 2_666 2_666 ?
O12 Dy2 Dy3 44.3(4) 2_666 2_666 ?
O17 Dy2 Dy3 118.6(3) 2_666 2_666 ?
O17 Dy2 Dy3 101.5(3) . 2_666 ?
O11 Dy2 Dy3 132.5(3) 2_666 2_666 ?
O10 Dy2 Dy3 94.0(3) 2_666 2_666 ?
Dy1 Dy2 Dy3 160.46(6) . 2_666 ?
O18 Dy2 Dy1 117.5(4) . 2_666 ?
O19 Dy2 Dy1 48.4(4) . 2_666 ?
O16 Dy2 Dy1 40.2(4) 2_666 2_666 ?
O12 Dy2 Dy1 104.0(4) 2_666 2_666 ?
O17 Dy2 Dy1 76.4(3) 2_666 2_666 ?
O17 Dy2 Dy1 42.0(3) . 2_666 ?
O11 Dy2 Dy1 146.3(3) 2_666 2_666 ?
O10 Dy2 Dy1 139.7(3) 2_666 2_666 ?
Dy1 Dy2 Dy1 109.46(4) . 2_666 ?
Dy3 Dy2 Dy1 61.92(4) 2_666 2_666 ?
O18 Dy2 Dy4 43.4(4) . 2_666 ?
O19 Dy2 Dy4 129.5(4) . 2_666 ?
O16 Dy2 Dy4 159.0(4) 2_666 2_666 ?
O12 Dy2 Dy4 94.0(4) 2_666 2_666 ?
O17 Dy2 Dy4 101.5(3) 2_666 2_666 ?
O17 Dy2 Dy4 118.9(3) . 2_666 ?
O11 Dy2 Dy4 39.8(4) 2_666 2_666 ?
O10 Dy2 Dy4 41.1(3) 2_666 2_666 ?
Dy1 Dy2 Dy4 61.41(3) . 2_666 ?
Dy3 Dy2 Dy4 132.30(5) 2_666 2_666 ?
Dy1 Dy2 Dy4 160.16(5) 2_666 2_666 ?
O3 Dy3 O19 85.4(6) . 2_666 ?
O3 Dy3 O4 135.1(6) . . ?
O19 Dy3 O4 77.5(6) 2_666 . ?
O3 Dy3 N16 73.8(7) . . ?
O19 Dy3 N16 90.6(7) 2_666 . ?
O4 Dy3 N16 65.3(7) . . ?
O3 Dy3 O13 77.1(8) . . ?
O19 Dy3 O13 162.5(7) 2_666 . ?
O4 Dy3 O13 115.8(7) . . ?
N16 Dy3 O13 85.5(8) . . ?
O3 Dy3 O16 137.6(5) . . ?
O19 Dy3 O16 62.8(5) 2_666 . ?
O4 Dy3 O16 67.5(5) . . ?
N16 Dy3 O16 129.7(7) . . ?
O13 Dy3 O16 131.4(7) . . ?
O3 Dy3 O15 128.5(8) . . ?
O19 Dy3 O15 146.0(7) 2_666 . ?
O4 Dy3 O15 78.4(8) . . ?
N16 Dy3 O15 100.7(9) . . ?
O13 Dy3 O15 51.4(9) . . ?
O16 Dy3 O15 85.9(7) . . ?
O3 Dy3 O12 78.4(5) . . ?
O19 Dy3 O12 77.9(5) 2_666 . ?
O4 Dy3 O12 135.5(5) . . ?
N16 Dy3 O12 150.6(7) . . ?
O13 Dy3 O12 97.5(7) . . ?
O16 Dy3 O12 68.4(5) . . ?
O15 Dy3 O12 103.9(8) . . ?
O3 Dy3 Dy2 95.5(4) . 2_666 ?
O19 Dy3 Dy2 40.9(3) 2_666 2_666 ?
O4 Dy3 Dy2 97.8(3) . 2_666 ?
N16 Dy3 Dy2 131.4(6) . 2_666 ?
O13 Dy3 Dy2 139.3(6) . 2_666 ?
O16 Dy3 Dy2 42.0(4) . 2_666 ?
O15 Dy3 Dy2 120.9(6) . 2_666 ?
O12 Dy3 Dy2 42.2(4) . 2_666 ?
O3 Dy3 Dy1 130.2(5) . . ?
O19 Dy3 Dy1 46.6(4) 2_666 . ?
O4 Dy3 Dy1 38.8(3) . . ?
N16 Dy3 Dy1 91.6(6) . . ?
O13 Dy3 Dy1 150.4(6) . . ?
O16 Dy3 Dy1 38.8(4) . . ?
O15 Dy3 Dy1 100.7(6) . . ?
O12 Dy3 Dy1 99.3(3) . . ?
Dy2 Dy3 Dy1 59.13(3) 2_666 . ?
O11 Dy4 O1 114.1(7) . . ?
O11 Dy4 O2 81.9(6) . . ?
O1 Dy4 O2 72.0(6) . . ?
O11 Dy4 O6 78.0(5) . 2_666 ?
O1 Dy4 O6 74.5(6) . 2_666 ?
O2 Dy4 O6 128.9(6) . 2_666 ?
O11 Dy4 O10 78.6(5) . . ?
O1 Dy4 O10 147.8(6) . . ?
O2 Dy4 O10 81.3(5) . . ?
O6 Dy4 O10 137.6(5) 2_666 . ?
O11 Dy4 O8 147.2(6) . . ?
O1 Dy4 O8 86.3(8) . . ?
O2 Dy4 O8 130.2(7) . . ?
O6 Dy4 O8 83.8(6) 2_666 . ?
O10 Dy4 O8 97.8(6) . . ?
O11 Dy4 O18 62.6(5) . 2_666 ?
O1 Dy4 O18 141.1(5) . 2_666 ?
O2 Dy4 O18 138.2(6) . 2_666 ?
O6 Dy4 O18 66.9(5) 2_666 2_666 ?
O10 Dy4 O18 71.1(5) . 2_666 ?
O8 Dy4 O18 85.3(6) . 2_666 ?
O11 Dy4 O7 154.9(6) . . ?
O1 Dy4 O7 76.5(7) . . ?
O2 Dy4 O7 80.1(7) . . ?
O6 Dy4 O7 127.2(6) 2_666 . ?
O10 Dy4 O7 81.5(6) . . ?
O8 Dy4 O7 51.0(7) . . ?
O18 Dy4 O7 124.2(6) 2_666 . ?
O11 Dy4 Dy2 42.9(4) . 2_666 ?
O1 Dy4 Dy2 157.0(6) . 2_666 ?
O2 Dy4 Dy2 98.6(4) . 2_666 ?
O6 Dy4 Dy2 97.5(3) 2_666 2_666 ?
O10 Dy4 Dy2 43.4(4) . 2_666 ?
O8 Dy4 Dy2 114.7(5) . 2_666 ?
O18 Dy4 Dy2 40.2(3) 2_666 2_666 ?
O7 Dy4 Dy2 123.6(5) . 2_666 ?
O11 Dy4 Dy1 43.0(3) . 2_666 ?
O1 Dy4 Dy1 107.8(5) . 2_666 ?
O2 Dy4 Dy1 121.1(5) . 2_666 ?
O6 Dy4 Dy1 40.3(3) 2_666 2_666 ?
O10 Dy4 Dy1 101.3(4) . 2_666 ?
O8 Dy4 Dy1 107.9(5) . 2_666 ?
O18 Dy4 Dy1 40.8(3) 2_666 2_666 ?
O7 Dy4 Dy1 158.8(5) . 2_666 ?
Dy2 Dy4 Dy1 58.32(3) 2_666 2_666 ?
N7 Ni1 N11 167.3(9) . . ?
N7 Ni1 O10 90.3(7) . . ?
N11 Ni1 O10 99.7(8) . . ?
N7 Ni1 O12 101.0(9) . . ?
N11 Ni1 O12 87.9(7) . . ?
O10 Ni1 O12 83.3(7) . . ?
N7 Ni1 N5 75.6(8) . . ?
N11 Ni1 N5 95.1(8) . . ?
O10 Ni1 N5 164.4(7) . . ?
O12 Ni1 N5 92.6(8) . . ?
N7 Ni1 N9 93.4(9) . . ?
N11 Ni1 N9 78.3(8) . . ?
O10 Ni1 N9 94.1(8) . . ?
O12 Ni1 N9 165.3(7) . . ?
N5 Ni1 N9 93.5(9) . . ?
N15 Ni2 N24 90.5(8) . . ?
N15 Ni2 N19 92.1(8) . . ?
N24 Ni2 N19 94.8(7) . . ?
N15 Ni2 N13 77.4(9) . . ?
N24 Ni2 N13 162.2(8) . . ?
N19 Ni2 N13 98.6(8) . . ?
N15 Ni2 N21 93.9(8) . . ?
N24 Ni2 N21 77.0(8) . . ?
N19 Ni2 N21 169.9(8) . . ?
N13 Ni2 N21 90.7(8) . . ?
N15 Ni2 N17 169.9(8) . . ?
N24 Ni2 N17 94.3(8) . . ?
N19 Ni2 N17 78.6(8) . . ?
N13 Ni2 N17 99.8(9) . . ?
N21 Ni2 N17 95.9(8) . . ?
O2 Ni3 N3 88.8(9) . . ?
O2 Ni3 N8 84.9(9) . . ?
N3 Ni3 N8 173.7(10) . . ?
O2 Ni3 N1 173.5(11) . . ?
N3 Ni3 N1 85.3(10) . . ?
N8 Ni3 N1 101.0(10) . . ?
N3 O1 Dy4 123.1(14) . . ?
N7 O2 Ni3 113.3(14) . . ?
N7 O2 Dy4 118.5(13) . . ?
Ni3 O2 Dy4 128.1(8) . . ?
N11 O3 Dy3 125.0(12) . . ?
N15 O4 Dy1 108.3(11) . . ?
N15 O4 Dy3 121.2(12) . . ?
Dy1 O4 Dy3 102.2(6) . . ?
N19 O5 Dy1 101.6(13) . . ?
N24 O6 Dy4 135.0(11) . 2_666 ?
N24 O6 Dy1 116.6(10) . . ?
Dy4 O6 Dy1 99.8(5) 2_666 . ?
N26 O7 Dy4 90.0(19) . . ?
N26 O8 Dy4 97.1(19) . . ?
Ni1 O10 Dy4 119.9(7) . . ?
Ni1 O10 Dy2 102.4(7) . 2_666 ?
Dy4 O10 Dy2 95.5(5) . 2_666 ?
Ni1 O10 H10 112.4 . . ?
Dy4 O10 H10 112.4 . . ?
Dy2 O10 H10 112.4 2_666 . ?
Dy4 O11 Dy2 97.3(6) . 2_666 ?
Dy4 O11 Dy1 97.8(6) . 2_666 ?
Dy2 O11 Dy1 90.3(5) 2_666 2_666 ?
Dy4 O11 H11 121.5 . . ?
Dy2 O11 H11 121.5 2_666 . ?
Dy1 O11 H11 121.5 2_666 . ?
Ni1 O12 Dy2 105.2(7) . 2_666 ?
Ni1 O12 Dy3 119.0(7) . . ?
Dy2 O12 Dy3 93.4(5) 2_666 . ?
Ni1 O12 H12 112.4 . . ?
Dy2 O12 H12 112.4 2_666 . ?
Dy3 O12 H12 112.4 . . ?
N25 O13 Dy3 97(2) . . ?
N25 O15 Dy3 94(2) . . ?
C31 O16 Dy1 120.7(14) . . ?
C31 O16 Dy2 125.4(12) . 2_666 ?
Dy1 O16 Dy2 98.3(6) . 2_666 ?
C31 O16 Dy3 113.3(11) . . ?
Dy1 O16 Dy3 99.4(5) . . ?
Dy2 O16 Dy3 94.0(5) 2_666 . ?
C33 O17 Dy1 119.7(11) . 2_666 ?
C33 O17 Dy2 108.8(10) . 2_666 ?
Dy1 O17 Dy2 94.4(5) 2_666 2_666 ?
C33 O17 Dy2 121.3(11) . . ?
Dy1 O17 Dy2 94.7(4) 2_666 . ?
Dy2 O17 Dy2 114.6(6) 2_666 . ?
C32 O18 Dy2 111.1(13) . . ?
C32 O18 Dy1 134.8(13) . . ?
Dy2 O18 Dy1 96.3(6) . . ?
C32 O18 Dy4 114.5(14) . 2_666 ?
Dy2 O18 Dy4 96.4(5) . 2_666 ?
Dy1 O18 Dy4 96.4(5) . 2_666 ?
Dy3 O19 Dy2 98.3(6) 2_666 . ?
Dy3 O19 Dy1 93.7(5) 2_666 2_666 ?
Dy2 O19 Dy1 90.2(4) . 2_666 ?
Dy3 O19 H19 122.3 2_666 . ?
Dy2 O19 H19 122.3 . . ?
Dy1 O19 H19 122.3 2_666 . ?
C2 N1 C1 118(3) . . ?
C2 N1 Ni3 130(2) . . ?
C1 N1 Ni3 111.5(19) . . ?
C3 N2 C4 116(3) . . ?
O1 N3 C5 117(2) . . ?
O1 N3 Ni3 127.7(16) . . ?
C5 N3 Ni3 115(2) . . ?
C5 N4 H4A 111.4 . . ?
C5 N4 H4B 109.7 . . ?
H4A N4 H4B 107.9 . . ?
C7 N5 C6 115(2) . . ?
C7 N5 Ni1 129.3(19) . . ?
C6 N5 Ni1 115.6(16) . . ?
C8 N6 C9 116(3) . . ?
C10 N7 O2 109(2) . . ?
C10 N7 Ni1 120.4(16) . . ?
O2 N7 Ni1 125.1(15) . . ?
C10 N8 Ni3 107.6(18) . . ?
C10 N8 H8A 126.2 . . ?
Ni3 N8 H8A 126.2 . . ?
C14 N9 C11 119(3) . . ?
C14 N9 Ni1 129(2) . . ?
C11 N9 Ni1 111.7(19) . . ?
C13 N10 C12 118(4) . . ?
C15 N11 O3 115.8(18) . . ?
C15 N11 Ni1 115.1(16) . . ?
O3 N11 Ni1 128.8(14) . . ?
C15 N12 H12A 110.5 . . ?
C15 N12 H12B 115.0 . . ?
H12A N12 H12B 104.8 . . ?
C17 N13 C16 118(2) . . ?
C17 N13 Ni2 129(2) . . ?
C16 N13 Ni2 112.4(17) . . ?
C18 N14 C19 119(3) . . ?
C18 N14 H14 120.4 . . ?
C19 N14 H14 120.4 . . ?
C20 N15 O4 114(2) . . ?
C20 N15 Ni2 120.8(18) . . ?
O4 N15 Ni2 124.8(13) . . ?
C20 N16 Dy3 116.4(16) . . ?
C20 N16 H16 121.8 . . ?
Dy3 N16 H16 121.8 . . ?
C22 N17 C21 114(2) . . ?
C22 N17 Ni2 132(2) . . ?
C21 N17 Ni2 114.1(16) . . ?
C23 N18 C24 118(3) . . ?
C25 N19 O5 116.5(19) . . ?
C25 N19 Ni2 115.4(16) . . ?
O5 N19 Ni2 128.0(14) . . ?
C25 N20 H20A 109.4 . . ?
C25 N20 H20B 110.3 . . ?
H20A N20 H20B 108.3 . . ?
C26 N21 C27 119(2) . . ?
C26 N21 Ni2 113.7(14) . . ?
C27 N21 Ni2 126(2) . . ?
O8 N26 O7 121(3) . . ?
O8 N26 O9 123(3) . . ?
O7 N26 O9 117(3) . . ?
C28 N22 C29 118(3) . . ?
C30 N23 H23A 120.0 . . ?
C30 N23 H23B 120.0 . . ?
H23A N23 H23B 120.0 . . ?
C30 N24 O6 115.1(18) . . ?
C30 N24 Ni2 119.2(15) . . ?
O6 N24 Ni2 122.2(12) . . ?
O13 N25 O14 124(4) . . ?
O13 N25 O15 118(3) . . ?
O14 N25 O15 118(4) . . ?
C4 C1 N1 118(3) . . ?
C4 C1 C5 128(3) . . ?
N1 C1 C5 113(2) . . ?
N1 C2 C3 120(3) . . ?
N1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
N2 C3 C2 123(3) . . ?
N2 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C1 C4 N2 125(4) . . ?
C1 C4 H4 117.3 . . ?
N2 C4 H4 117.3 . . ?
N4 C5 N3 120(3) . . ?
N4 C5 C1 126(2) . . ?
N3 C5 C1 114(3) . . ?
C9 C6 N5 122(3) . . ?
C9 C6 C10 127(3) . . ?
N5 C6 C10 111(2) . . ?
C8 C7 N5 124(3) . . ?
C8 C7 H7 118.1 . . ?
N5 C7 H7 118.1 . . ?
C7 C8 N6 123(3) . . ?
C7 C8 H8 118.7 . . ?
N6 C8 H8 118.7 . . ?
C6 C9 N6 121(3) . . ?
C6 C9 H9 119.7 . . ?
N6 C9 H9 119.7 . . ?
N7 C10 N8 125(2) . . ?
N7 C10 C6 113(2) . . ?
N8 C10 C6 122(3) . . ?
N9 C11 C12 120(3) . . ?
N9 C11 C15 117(3) . . ?
C12 C11 C15 123(3) . . ?
N10 C12 C11 122(4) . . ?
N10 C12 H12C 119.2 . . ?
C11 C12 H12C 119.2 . . ?
N10 C13 C14 120(5) . . ?
N10 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
N9 C14 C13 122(4) . . ?
N9 C14 H14A 119.1 . . ?
C13 C14 H14A 119.1 . . ?
N11 C15 N12 123(3) . . ?
N11 C15 C11 118(2) . . ?
N12 C15 C11 119(3) . . ?
N13 C16 C19 120(3) . . ?
N13 C16 C20 117(2) . . ?
C19 C16 C20 123(3) . . ?
N14 C18 C17 121(3) . . ?
N14 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N15 C20 N16 122(2) . . ?
N15 C20 C16 112(3) . . ?
N16 C20 C16 126(2) . . ?
C24 C21 N17 123(3) . . ?
C24 C21 C25 123(3) . . ?
N17 C21 C25 114(2) . . ?
N17 C22 C23 124(3) . . ?
N17 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
N18 C23 C22 121(3) . . ?
N18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
N18 C24 C21 121(3) . . ?
N18 C24 H24 119.7 . . ?
C21 C24 H24 119.7 . . ?
N19 C25 N20 120(2) . . ?
N19 C25 C21 118(2) . . ?
N20 C25 C21 123(3) . . ?
N21 C26 C29 124(2) . . ?
N21 C26 C30 118(2) . . ?
C29 C26 C30 118(3) . . ?
N21 C27 C28 116(3) . . ?
N21 C27 H27 122.0 . . ?
C28 C27 H27 122.0 . . ?
N22 C28 C27 125(3) . . ?
N22 C28 H28 117.5 . . ?
C27 C28 H28 117.5 . . ?
N22 C29 C26 118(3) . . ?
N22 C29 H29 121.1 . . ?
C26 C29 H29 121.1 . . ?
N24 C30 N23 125(2) . . ?
N24 C30 C26 112(2) . . ?
N23 C30 C26 122(2) . . ?
O16 C31 C34 116.9(18) . . ?
O16 C31 H31A 108.1 . . ?
C34 C31 H31A 108.1 . . ?
O16 C31 H31B 108.1 . . ?
C34 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
O18 C32 C34 115(2) . . ?
O18 C32 H32A 108.6 . . ?
C34 C32 H32A 108.6 . . ?
O18 C32 H32B 108.6 . . ?
C34 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
O17 C33 C34 117.9(18) . . ?
O17 C33 H33A 107.8 . . ?
C34 C33 H33A 107.8 . . ?
O17 C33 H33B 107.8 . . ?
C34 C33 H33B 107.8 . . ?
H33A C33 H33B 107.2 . . ?
C33 C34 C35 108(2) . . ?
C33 C34 C32 111.6(19) . . ?
C35 C34 C32 109(2) . . ?
C33 C34 C31 112(2) . . ?
C35 C34 C31 107.5(19) . . ?
C32 C34 C31 109.1(19) . . ?
C36 C35 C34 118(3) . . ?
C36 C35 H35A 107.7 . . ?
C34 C35 H35A 107.7 . . ?
C36 C35 H35B 107.7 . . ?
C34 C35 H35B 107.7 . . ?
H35A C35 H35B 107.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N13 C17 C18 123(3) . . ?
N13 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
N14 C19 C16 120(3) . . ?
N14 C19 H19A 120.2 . . ?
C16 C19 H19A 120.2 . . ?

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
N3 Ni3 O2 N7 177.6(18) . . . . ?
N8 Ni3 O2 N7 -2.6(17) . . . . ?
N3 Ni3 O2 Dy4 -3.4(14) . . . . ?
N8 Ni3 O2 Dy4 176.3(15) . . . . ?
Dy4 O1 N3 C5 168.4(19) . . . . ?
Dy4 O1 N3 Ni3 -5(4) . . . . ?
O2 Ni3 N3 O1 5(3) . . . . ?
N1 Ni3 N3 O1 -178(3) . . . . ?
O2 Ni3 N3 C5 -168(2) . . . . ?
N1 Ni3 N3 C5 9(2) . . . . ?
Ni3 O2 N7 C10 1(3) . . . . ?
Dy4 O2 N7 C10 -178(2) . . . . ?
Ni3 O2 N7 Ni1 -152.6(13) . . . . ?
Dy4 O2 N7 Ni1 28(3) . . . . ?
O2 Ni3 N8 C10 4(2) . . . . ?
N1 Ni3 N8 C10 -173(2) . . . . ?
Dy3 O3 N11 C15 -174.0(19) . . . . ?
Dy3 O3 N11 Ni1 13(3) . . . . ?
Dy1 O4 N15 C20 123.2(18) . . . . ?
Dy3 O4 N15 C20 6(2) . . . . ?
Dy1 O4 N15 Ni2 -48.5(18) . . . . ?
Dy3 O4 N15 Ni2 -165.8(9) . . . . ?
Dy1 O5 N19 C25 118.5(19) . . . . ?
Dy1 O5 N19 Ni2 -59.3(16) . . . . ?
Dy4 O8 N26 O7 12(3) . . . . ?
Dy4 O8 N26 O9 -166(3) . . . . ?
Dy4 O7 N26 O8 -12(3) . . . . ?
Dy4 O7 N26 O9 167(3) . . . . ?
Dy4 O6 N24 C30 -89(2) 2_666 . . . ?
Dy1 O6 N24 C30 130(2) . . . . ?
Dy4 O6 N24 Ni2 111.9(15) 2_666 . . . ?
Dy1 O6 N24 Ni2 -28.3(18) . . . . ?
Dy3 O13 N25 O14 180(3) . . . . ?
Dy3 O13 N25 O15 -1(3) . . . . ?
Dy3 O15 N25 O13 1(3) . . . . ?
Dy3 O15 N25 O14 -180(3) . . . . ?
C2 N1 C1 C4 1(5) . . . . ?
Ni3 N1 C1 C4 -175(3) . . . . ?
C2 N1 C1 C5 -179(3) . . . . ?
Ni3 N1 C1 C5 5(3) . . . . ?
C1 N1 C2 C3 -1(5) . . . . ?
Ni3 N1 C2 C3 175(3) . . . . ?
C4 N2 C3 C2 -2(6) . . . . ?
N1 C2 C3 N2 1(6) . . . . ?
N1 C1 C4 N2 -2(5) . . . . ?
C5 C1 C4 N2 178(3) . . . . ?
C3 N2 C4 C1 3(6) . . . . ?
O1 N3 C5 N4 4(4) . . . . ?
Ni3 N3 C5 N4 177(2) . . . . ?
O1 N3 C5 C1 178(3) . . . . ?
Ni3 N3 C5 C1 -8(3) . . . . ?
C4 C1 C5 N4 -4(6) . . . . ?
N1 C1 C5 N4 176(3) . . . . ?
C4 C1 C5 N3 -178(3) . . . . ?
N1 C1 C5 N3 2(4) . . . . ?
C7 N5 C6 C9 1(5) . . . . ?
Ni1 N5 C6 C9 174(3) . . . . ?
C7 N5 C6 C10 -178(3) . . . . ?
Ni1 N5 C6 C10 -5(3) . . . . ?
C6 N5 C7 C8 0(4) . . . . ?
Ni1 N5 C7 C8 -171(3) . . . . ?
N5 C7 C8 N6 3(6) . . . . ?
C9 N6 C8 C7 -7(6) . . . . ?
N5 C6 C9 N6 -6(6) . . . . ?
C10 C6 C9 N6 173(3) . . . . ?
C8 N6 C9 C6 9(6) . . . . ?
O2 N7 C10 N8 3(4) . . . . ?
Ni1 N7 C10 N8 158(3) . . . . ?
O2 N7 C10 C6 -179(2) . . . . ?
Ni1 N7 C10 C6 -24(4) . . . . ?
Ni3 N8 C10 N7 -5(4) . . . . ?
Ni3 N8 C10 C6 177(2) . . . . ?
C9 C6 C10 N7 -161(4) . . . . ?
N5 C6 C10 N7 18(4) . . . . ?
C9 C6 C10 N8 17(6) . . . . ?
N5 C6 C10 N8 -164(3) . . . . ?
C14 N9 C11 C12 4(5) . . . . ?
Ni1 N9 C11 C12 -171(3) . . . . ?
C14 N9 C11 C15 179(3) . . . . ?
Ni1 N9 C11 C15 4(4) . . . . ?
C13 N10 C12 C11 6(7) . . . . ?
N9 C11 C12 N10 -7(6) . . . . ?
C15 C11 C12 N10 179(4) . . . . ?
C12 N10 C13 C14 -3(7) . . . . ?
C11 N9 C14 C13 -2(5) . . . . ?
Ni1 N9 C14 C13 173(3) . . . . ?
N10 C13 C14 N9 1(7) . . . . ?
O3 N11 C15 N12 10(4) . . . . ?
Ni1 N11 C15 N12 -177(2) . . . . ?
O3 N11 C15 C11 -177(2) . . . . ?
Ni1 N11 C15 C11 -3(3) . . . . ?
N9 C11 C15 N11 0(4) . . . . ?
C12 C11 C15 N11 174(3) . . . . ?
N9 C11 C15 N12 173(3) . . . . ?
C12 C11 C15 N12 -12(5) . . . . ?
C17 N13 C16 C19 3(4) . . . . ?
Ni2 N13 C16 C19 174(2) . . . . ?
C17 N13 C16 C20 180(2) . . . . ?
Ni2 N13 C16 C20 -9(3) . . . . ?
C19 N14 C18 C17 2(6) . . . . ?
O4 N15 C20 N16 4(3) . . . . ?
Ni2 N15 C20 N16 176(2) . . . . ?
O4 N15 C20 C16 -176.5(19) . . . . ?
Ni2 N15 C20 C16 -4(3) . . . . ?
Dy3 N16 C20 N15 -11(3) . . . . ?
Dy3 N16 C20 C16 169(2) . . . . ?
N13 C16 C20 N15 9(3) . . . . ?
C19 C16 C20 N15 -175(3) . . . . ?
N13 C16 C20 N16 -171(3) . . . . ?
C19 C16 C20 N16 5(5) . . . . ?
C22 N17 C21 C24 1(4) . . . . ?
Ni2 N17 C21 C24 -179(2) . . . . ?
C22 N17 C21 C25 -176(2) . . . . ?
Ni2 N17 C21 C25 4(3) . . . . ?
C21 N17 C22 C23 0(5) . . . . ?
Ni2 N17 C22 C23 179(3) . . . . ?
C24 N18 C23 C22 4(6) . . . . ?
N17 C22 C23 N18 -3(6) . . . . ?
C23 N18 C24 C21 -4(5) . . . . ?
N17 C21 C24 N18 1(5) . . . . ?
C25 C21 C24 N18 178(3) . . . . ?
O5 N19 C25 N20 -3(3) . . . . ?
Ni2 N19 C25 N20 175.2(19) . . . . ?
O5 N19 C25 C21 178(2) . . . . ?
Ni2 N19 C25 C21 -4(3) . . . . ?
C24 C21 C25 N19 -177(3) . . . . ?
N17 C21 C25 N19 0(4) . . . . ?
C24 C21 C25 N20 3(4) . . . . ?
N17 C21 C25 N20 -180(2) . . . . ?
C27 N21 C26 C29 -1(5) . . . . ?
Ni2 N21 C26 C29 -172(3) . . . . ?
C27 N21 C26 C30 172(3) . . . . ?
Ni2 N21 C26 C30 0(3) . . . . ?
C26 N21 C27 C28 5(4) . . . . ?
Ni2 N21 C27 C28 175(2) . . . . ?
C29 N22 C28 C27 -1(6) . . . . ?
N21 C27 C28 N22 -4(5) . . . . ?
C28 N22 C29 C26 5(5) . . . . ?
N21 C26 C29 N22 -4(6) . . . . ?
C30 C26 C29 N22 -177(3) . . . . ?
O6 N24 C30 N23 5(4) . . . . ?
Ni2 N24 C30 N23 164(3) . . . . ?
O6 N24 C30 C26 -166(2) . . . . ?
Ni2 N24 C30 C26 -6(3) . . . . ?
N21 C26 C30 N24 4(4) . . . . ?
C29 C26 C30 N24 177(3) . . . . ?
N21 C26 C30 N23 -167(3) . . . . ?
C29 C26 C30 N23 6(5) . . . . ?
Dy1 O16 C31 C34 -74(2) . . . . ?
Dy2 O16 C31 C34 55(2) 2_666 . . . ?
Dy3 O16 C31 C34 168.5(15) . . . . ?
Dy2 O18 C32 C34 -84.9(19) . . . . ?
Dy1 O18 C32 C34 38(3) . . . . ?
Dy4 O18 C32 C34 167.1(14) 2_666 . . . ?
Dy1 O17 C33 C34 170.8(14) 2_666 . . . ?
Dy2 O17 C33 C34 -82.5(18) 2_666 . . . ?
Dy2 O17 C33 C34 54(2) . . . . ?
O17 C33 C34 C35 -172.6(18) . . . . ?
O17 C33 C34 C32 -53(3) . . . . ?
O17 C33 C34 C31 69(2) . . . . ?
O18 C32 C34 C33 73(3) . . . . ?
O18 C32 C34 C35 -168.5(19) . . . . ?
O18 C32 C34 C31 -51(3) . . . . ?
O16 C31 C34 C33 -49(3) . . . . ?
O16 C31 C34 C35 -167(2) . . . . ?
O16 C31 C34 C32 75(3) . . . . ?
C33 C34 C35 C36 72(4) . . . . ?
C32 C34 C35 C36 -49(4) . . . . ?
C31 C34 C35 C36 -167(3) . . . . ?
C16 N13 C17 C18 -2(4) . . . . ?
Ni2 N13 C17 C18 -172(3) . . . . ?
N14 C18 C17 N13 0(6) . . . . ?
C18 N14 C19 C16 -1(6) . . . . ?
N13 C16 C19 N14 -2(5) . . . . ?
C20 C16 C19 N14 -178(3) . . . . ?

_refine_diff_density_max         3.779
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.358

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1462852'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H106 Dy5 N61 Ni8 O44'
_chemical_formula_weight         3944.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   34.9830(12)
_cell_length_b                   13.9322(5)
_cell_length_c                   28.2518(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.6580(10)
_cell_angle_gamma                90
_cell_volume                     13258.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      28.27

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_F_000             7748
_exptl_transmission_factor_min   0.518
_exptl_transmission_factor_max   0.550
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    3.989
_shelx_estimated_absorpt_T_min   0.518
_shelx_estimated_absorpt_T_max   0.550
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37800
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.497
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             11710
_reflns_number_gt                10110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
  
The unit cell contains 12 nitrate ions, 8 acetoniteile molecules, 
40 water and 4 mathanol molecules which have been treated as a diffuse 
contribution to the overall scattering without specific atom 
 positions by SQUEEZE/PLATON. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0372P)²+44.3920P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11710
_refine_ls_number_parameters     773
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 35.2 31.0
2 0.215 0.711 -0.003 3443.3 882.2
3 0.500 0.500 0.000 35.2 31.0
4 0.000 0.000 0.500 35.2 31.0
5 0.500 0.500 0.500 35.2 31.0
_platon_squeeze_details          
; ? 
;


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 1.0000 0.62501(2) 0.2500 0.01421(7) Uani 1 2 d S T P . .
Dy2 Dy 0.92326(2) 0.49500(2) 0.12768(2) 0.02254(6) Uani 1 1 d . . . . .
Dy3 Dy 0.88707(2) 0.67476(2) 0.20919(2) 0.01853(6) Uani 1 1 d . . . . .
Ni1 Ni 0.99565(2) 0.84118(4) 0.32769(2) 0.01797(12) Uani 1 1 d . . . . .
Ni2 Ni 0.92904(2) 0.72133(4) 0.07147(2) 0.02694(14) Uani 1 1 d . U . . .
Ni3 Ni 0.95123(2) 0.57487(4) 0.33692(2) 0.01821(12) Uani 1 1 d . . . . .
Ni4 Ni 0.82472(2) 0.48320(5) 0.24180(3) 0.03543(17) Uani 1 1 d . . . . .
O1 O 0.94640(8) 0.6821(2) 0.28087(10) 0.0170(6) Uani 1 1 d . . . . .
O2 O 0.97553(8) 0.7564(2) 0.19840(11) 0.0187(6) Uani 1 1 d . . . . .
O3 O 0.88126(9) 0.6256(2) 0.12580(11) 0.0259(7) Uani 1 1 d . . . . .
O4 O 0.81932(9) 0.6495(3) 0.18082(13) 0.0392(9) Uani 1 1 d . . . . .
O5 O 0.87058(8) 0.5529(2) 0.25759(11) 0.0246(7) Uani 1 1 d . . . . .
O10 O 1.01630(8) 0.5017(2) 0.20202(10) 0.0181(6) Uani 1 1 d . . . . .
O11 O 1.04081(8) 0.6319(2) 0.38662(11) 0.0228(7) Uani 1 1 d . . . . .
O12 O 0.93598(8) 0.5635(2) 0.20579(10) 0.0187(6) Uani 1 1 d . . . . .
H12' H 0.9343 0.5176 0.2250 0.028 Uiso 1 1 d R U . . .
O13 O 0.91384(10) 0.3710(3) 0.19516(14) 0.0408(9) Uani 1 1 d . . . . .
O14 O 0.86465(11) 0.4131(3) 0.13450(16) 0.0541(11) Uani 1 1 d . . . . .
O15 O 0.87948(13) 0.4846(3) 0.04659(15) 0.0534(7) Uani 1 1 d . U . . .
O16 O 0.93981(13) 0.4806(3) 0.04398(15) 0.0539(8) Uani 1 1 d . U . . .
N1 N 0.96135(11) 0.9230(3) 0.34990(13) 0.0234(8) Uani 1 1 d . . . . .
N2 N 0.90193(14) 1.0308(3) 0.37384(18) 0.0455(12) Uani 1 1 d . . . . .
N3 N 0.94936(10) 0.7723(2) 0.30315(13) 0.0185(8) Uani 1 1 d . . . . .
N4 N 0.88087(10) 0.7851(3) 0.27090(14) 0.0258(9) Uani 1 1 d . . . . .
H4 H 0.8579 0.8030 0.2751 0.031 Uiso 1 1 calc R U . . .
N5 N 0.85994(11) 0.8338(3) 0.16335(14) 0.0254(9) Uani 1 1 d . . . . .
N6 N 0.83558(13) 1.0076(3) 0.1143(2) 0.0479(13) Uani 1 1 d . . . . .
N7 N 0.93486(10) 0.7801(3) 0.18810(13) 0.0204(8) Uani 1 1 d . . . . .
N8 N 0.95737(11) 0.9071(3) 0.15104(13) 0.0229(8) Uani 1 1 d . . . . .
H8' H 0.9545 0.9619 0.1350 0.027 Uiso 1 1 calc R U . . .
N9 N 0.89331(14) 0.8035(4) 0.02774(17) 0.0479(7) Uani 1 1 d . U . . .
C14 C 0.85435(18) 0.7919(5) 0.0272(2) 0.0529(8) Uani 1 1 d . U . . .
C11 C 0.9010(2) 0.8679(5) -0.0024(2) 0.0609(9) Uani 1 1 d . U . . .
H11 H 0.9275 0.8799 -0.0032 0.073 Uiso 1 1 calc R U . . .
C12 C 0.8693(2) 0.9190(6) -0.0337(3) 0.0702(10) Uani 1 1 d . U . . .
H12" H 0.8755 0.9666 -0.0545 0.084 Uiso 1 1 calc R U . . .
N10 N 0.83095(17) 0.9046(5) -0.0359(2) 0.0711(9) Uani 1 1 d . U . . .
C13 C 0.8248(2) 0.8433(5) -0.0039(2) 0.0628(9) Uani 1 1 d . U . . .
H13 H 0.7984 0.8339 -0.0021 0.075 Uiso 1 1 calc R U . . .
N11 N 0.88319(11) 0.6876(3) 0.08894(14) 0.0275(9) Uani 1 1 d . . . . .
N12 N 0.81401(12) 0.7005(4) 0.07046(17) 0.0460(12) Uani 1 1 d . . . . .
H12A H 0.8127 0.6598 0.0938 0.055 Uiso 1 1 calc R U . . .
H12B H 0.7922 0.7267 0.0519 0.055 Uiso 1 1 calc R U . . .
N13 N 0.77555(12) 0.4203(4) 0.22144(19) 0.0501(13) Uani 1 1 d . . . . .
N14 N 0.69883(15) 0.3498(4) 0.1831(3) 0.077(2) Uani 1 1 d . . . . .
N15 N 0.80195(11) 0.5685(3) 0.19163(16) 0.0363(11) Uani 1 1 d . . . . .
N16 N 0.74648(13) 0.6019(4) 0.1262(2) 0.0670(18) Uani 1 1 d . . . . .
H16A H 0.7578 0.6535 0.1182 0.080 Uiso 1 1 calc R U . . .
H16B H 0.7224 0.5857 0.1090 0.080 Uiso 1 1 calc R U . . .
N17 N 0.94590(10) 0.4543(3) 0.37981(13) 0.0234(8) Uani 1 1 d . . . . .
N18 N 0.93395(13) 0.2816(3) 0.42351(16) 0.0394(11) Uani 1 1 d . . . . .
N19 N 0.89933(10) 0.5158(3) 0.29841(14) 0.0236(8) Uani 1 1 d . . . . .
N20 N 0.85023(12) 0.4046(3) 0.29291(17) 0.0447(12) Uani 1 1 d . . . . .
H20 H 0.8400 0.3519 0.3016 0.054 Uiso 1 1 calc R U . . .
N21 N 0.93971(12) 0.3233(3) 0.11059(14) 0.0289(9) Uani 1 1 d . . . . .
N22 N 0.95329(12) 0.1282(3) 0.10697(15) 0.0333(10) Uani 1 1 d . . . . .
N23 N 0.98905(10) 0.4398(3) 0.17081(13) 0.0204(8) Uani 1 1 d . . . . .
N24 N 1.03150(11) 0.3156(3) 0.20847(14) 0.0255(9) Uani 1 1 d . . . . .
H24A H 1.0481 0.3550 0.2282 0.031 Uiso 1 1 calc R U . . .
H24B H 1.0362 0.2534 0.2099 0.031 Uiso 1 1 calc R U . . .
N25 N 0.92517(11) 0.6635(3) 0.37948(14) 0.0256(9) Uani 1 1 d . . . . .
N26 N 0.90028(15) 0.7836(4) 0.44423(17) 0.0546(15) Uani 1 1 d . . . . .
N27 N 1.00039(10) 0.6327(3) 0.38651(13) 0.0225(8) Uani 1 1 d . . . . .
N28 N 1.02406(11) 0.7517(3) 0.44285(13) 0.0272(9) Uani 1 1 d . . . . .
H28' H 1.0217 0.7948 0.4647 0.033 Uiso 1 1 calc R U . . .
C1 C 0.97020(15) 0.9950(3) 0.38187(19) 0.0305(11) Uani 1 1 d . . . . .
H1 H 0.9972 1.0106 0.3967 0.037 Uiso 1 1 calc R U . . .
C2 C 0.94029(17) 1.0478(4) 0.3939(2) 0.0412(14) Uani 1 1 d . . . . .
H2 H 0.9476 1.0980 0.4174 0.049 Uiso 1 1 calc R U . . .
C3 C 0.89346(15) 0.9577(4) 0.3420(2) 0.0365(12) Uani 1 1 d . . . . .
H3 H 0.8664 0.9425 0.3272 0.044 Uiso 1 1 calc R U . . .
C4 C 0.92246(13) 0.9031(3) 0.32963(17) 0.0245(10) Uani 1 1 d . . . . .
C5 C 0.91512(13) 0.8167(3) 0.29801(16) 0.0215(10) Uani 1 1 d . . . . .
C6 C 0.82243(14) 0.8634(4) 0.15298(19) 0.0343(12) Uani 1 1 d . . . . .
H6 H 0.8032 0.8244 0.1620 0.041 Uiso 1 1 calc R U . . .
C7 C 0.81076(16) 0.9504(4) 0.1291(2) 0.0478(15) Uani 1 1 d . . . . .
H7A H 0.7838 0.9697 0.1232 0.057 Uiso 1 1 calc R U . . .
C8 C 0.87311(15) 0.9763(4) 0.1250(2) 0.0387(13) Uani 1 1 d . . . . .
H8 H 0.8919 1.0144 0.1148 0.046 Uiso 1 1 calc R U . . .
C9 C 0.88627(13) 0.8924(3) 0.15005(16) 0.0225(10) Uani 1 1 d . . . . .
C10 C 0.92811(12) 0.8600(3) 0.16336(16) 0.0200(9) Uani 1 1 d . . . . .
C15 C 0.84916(16) 0.7227(4) 0.06327(18) 0.0374(13) Uani 1 1 d . . . . .
C16 C 0.76255(17) 0.3441(5) 0.2407(3) 0.063(2) Uani 1 1 d . . . . .
H16 H 0.7800 0.3118 0.2675 0.076 Uiso 1 1 calc R U . . .
C17 C 0.72397(18) 0.3105(5) 0.2223(3) 0.075(2) Uani 1 1 d . . . . .
H17 H 0.7153 0.2580 0.2382 0.090 Uiso 1 1 calc R U . . .
C18 C 0.71192(17) 0.4249(5) 0.1625(3) 0.065(2) Uani 1 1 d . . . . .
H18 H 0.6948 0.4536 0.1341 0.078 Uiso 1 1 calc R U . . .
C19 C 0.75038(15) 0.4629(5) 0.1816(2) 0.0510(16) Uani 1 1 d . . . . .
C20 C 0.76603(15) 0.5474(5) 0.1648(2) 0.0467(15) Uani 1 1 d . . . . .
C21 C 0.97139(14) 0.4250(4) 0.42163(17) 0.0296(11) Uani 1 1 d . . . . .
H21 H 0.9940 0.4629 0.4367 0.035 Uiso 1 1 calc R U . . .
C22 C 0.96474(16) 0.3391(4) 0.44292(19) 0.0376(13) Uani 1 1 d . . . . .
H22 H 0.9830 0.3201 0.4729 0.045 Uiso 1 1 calc R U . . .
C23 C 0.90863(15) 0.3131(4) 0.38182(19) 0.0377(13) Uani 1 1 d . . . . .
H23 H 0.8863 0.2746 0.3667 0.045 Uiso 1 1 calc R U . . .
C24 C 0.91382(14) 0.3997(3) 0.35985(17) 0.0275(11) Uani 1 1 d . . . . .
C25 C 0.88620(13) 0.4384(4) 0.31487(18) 0.0300(11) Uani 1 1 d . . . . .
C26 C 0.88703(15) 0.6759(4) 0.37613(19) 0.0367(13) Uani 1 1 d . . . . .
H26 H 0.8677 0.6430 0.3513 0.044 Uiso 1 1 calc R U . . .
C27 C 0.87488(17) 0.7363(5) 0.4085(2) 0.0485(16) Uani 1 1 d . . . . .
H27 H 0.8472 0.7440 0.4048 0.058 Uiso 1 1 calc R U . . .
C28 C 0.93897(17) 0.7710(4) 0.44743(19) 0.0401(14) Uani 1 1 d . . . . .
H28 H 0.9581 0.8033 0.4727 0.048 Uiso 1 1 calc R U . . .
C29 C 0.95202(14) 0.7124(3) 0.41522(17) 0.0276(11) Uani 1 1 d . . . . .
C30 C 0.99408(13) 0.6997(3) 0.41573(16) 0.0224(10) Uani 1 1 d . . . . .
C31 C 0.91618(15) 0.2665(4) 0.07726(18) 0.0337(12) Uani 1 1 d . . . . .
H31 H 0.8937 0.2935 0.0544 0.040 Uiso 1 1 calc R U . . .
C32 C 0.92353(15) 0.1695(4) 0.07510(19) 0.0346(12) Uani 1 1 d . . . . .
H32 H 0.9067 0.1317 0.0500 0.042 Uiso 1 1 calc R U . . .
C33 C 0.97756(14) 0.1852(3) 0.13994(18) 0.0288(11) Uani 1 1 d . . . . .
H33 H 0.9997 0.1573 0.1630 0.035 Uiso 1 1 calc R U . . .
C34 C 0.97170(13) 0.2834(3) 0.14170(16) 0.0216(10) Uani 1 1 d . . . . .
C35 C 0.99909(13) 0.3501(3) 0.17628(16) 0.0205(9) Uani 1 1 d . . . . .
C36 C 0.87897(16) 0.3586(4) 0.1710(2) 0.0409(13) Uani 1 1 d . . . . .
C37 C 0.8554(2) 0.2761(5) 0.1813(3) 0.070(2) Uani 1 1 d . . . . .
H37A H 0.8615 0.2187 0.1647 0.106 Uiso 1 1 calc R U . . .
H37B H 0.8270 0.2908 0.1692 0.106 Uiso 1 1 calc R U . . .
H37C H 0.8622 0.2646 0.2168 0.106 Uiso 1 1 calc R U . . .
C38 C 0.9039(2) 0.4846(4) 0.0210(2) 0.0535(7) Uani 1 1 d . U . . .
C39 C 0.8907(2) 0.4932(5) -0.0306(2) 0.0577(10) Uani 1 1 d . U . . .
H39A H 0.8866 0.5611 -0.0396 0.087 Uiso 1 1 calc R U . . .
H39B H 0.8656 0.4584 -0.0428 0.087 Uiso 1 1 calc R U . . .
H39C H 0.9106 0.4661 -0.0454 0.087 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
Dy1 O10 2.352(3) . ?
Dy1 O10 2.352(3) 2_755 ?
Dy1 O2 2.353(3) 2_755 ?
Dy1 O2 2.353(3) . ?
Dy1 O1 2.406(3) 2_755 ?
Dy1 O1 2.406(3) . ?
Dy1 O12 2.408(3) . ?
Dy1 O12 2.409(3) 2_755 ?
Dy1 Ni3 3.4193(5) 2_755 ?
Dy1 Dy3 3.8677(2) 2_755 ?
Dy2 O3 2.331(3) . ?
Dy2 O12 2.334(3) . ?
Dy2 O11 2.379(3) 2_755 ?
Dy2 O15 2.392(4) . ?
Dy2 O14 2.399(4) . ?
Dy2 N23 2.421(4) . ?
Dy2 N21 2.538(4) . ?
Dy2 O16 2.590(4) . ?
Dy2 O13 2.658(4) . ?
Dy3 O4 2.315(3) . ?
Dy3 O12 2.330(3) . ?
Dy3 O5 2.348(3) . ?
Dy3 N4 2.378(4) . ?
Dy3 O3 2.409(3) . ?
Dy3 N7 2.417(4) . ?
Dy3 O1 2.480(3) . ?
Dy3 N5 2.612(4) . ?
Ni1 O2 1.832(3) 2_755 ?
Ni1 N8 1.836(4) 2_755 ?
Ni1 N3 1.848(3) . ?
Ni1 N1 1.882(4) . ?
Ni2 O11 1.841(3) 2_755 ?
Ni2 N28 1.842(4) 2_755 ?
Ni2 N11 1.861(4) . ?
Ni2 N9 1.888(5) . ?
Ni3 N19 2.023(4) . ?
Ni3 O10 2.053(3) 2_755 ?
Ni3 N27 2.066(4) . ?
Ni3 N25 2.096(4) . ?
Ni3 N17 2.109(4) . ?
Ni3 O1 2.150(3) . ?
Ni4 O5 1.825(3) . ?
Ni4 N20 1.840(4) . ?
Ni4 N15 1.856(4) . ?
Ni4 N13 1.877(4) . ?
O1 N3 1.398(4) . ?
O2 N7 1.412(4) . ?
O2 Ni1 1.832(3) 2_755 ?
O3 N11 1.368(5) . ?
O4 N15 1.355(5) . ?
O5 N19 1.408(4) . ?
O10 N23 1.406(4) . ?
O10 Ni3 2.053(3) 2_755 ?
O11 N27 1.413(4) . ?
O11 Ni2 1.841(3) 2_755 ?
O11 Dy2 2.379(3) 2_755 ?
O12 H12' 0.8500 . ?
O13 C36 1.238(6) . ?
O14 C36 1.271(7) . ?
O15 C38 1.260(8) . ?
O16 C38 1.250(7) . ?
N1 C1 1.329(6) . ?
N1 C4 1.355(6) . ?
N2 C2 1.329(7) . ?
N2 C3 1.339(7) . ?
N3 C5 1.320(5) . ?
N4 C5 1.312(6) . ?
N4 H4 0.8800 . ?
N5 C6 1.330(6) . ?
N5 C9 1.358(6) . ?
N6 C7 1.327(7) . ?
N6 C8 1.338(7) . ?
N7 C10 1.302(6) . ?
N8 C10 1.338(6) . ?
N8 Ni1 1.836(4) 2_755 ?
N8 H8' 0.8800 . ?
N9 C11 1.315(8) . ?
N9 C14 1.369(8) . ?
C14 C13 1.365(8) . ?
C14 C15 1.449(8) . ?
C11 C12 1.409(9) . ?
C11 H11 0.9500 . ?
C12 N10 1.342(9) . ?
C12 H12" 0.9500 . ?
N10 C13 1.304(8) . ?
C13 H13 0.9500 . ?
N11 C15 1.310(6) . ?
N12 C15 1.335(7) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N13 C16 1.328(7) . ?
N13 C19 1.364(7) . ?
N14 C17 1.332(9) . ?
N14 C18 1.337(9) . ?
N15 C20 1.314(6) . ?
N16 C20 1.355(7) . ?
N16 H16A 0.8800 . ?
N16 H16B 0.8800 . ?
N17 C21 1.338(6) . ?
N17 C24 1.347(6) . ?
N18 C22 1.335(7) . ?
N18 C23 1.342(6) . ?
N19 C25 1.305(6) . ?
N20 C25 1.330(6) . ?
N20 H20 0.8800 . ?
N21 C31 1.331(6) . ?
N21 C34 1.343(6) . ?
N22 C32 1.311(6) . ?
N22 C33 1.339(6) . ?
N23 C35 1.297(6) . ?
N24 C35 1.337(6) . ?
N24 H24A 0.8800 . ?
N24 H24B 0.8800 . ?
N25 C26 1.323(6) . ?
N25 C29 1.361(6) . ?
N26 C27 1.326(8) . ?
N26 C28 1.344(7) . ?
N27 C30 1.304(6) . ?
N28 C30 1.334(6) . ?
N28 Ni2 1.842(4) 2_755 ?
N28 H28' 0.8800 . ?
C1 C2 1.394(7) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.385(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.480(6) . ?
C6 C7 1.394(7) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.379(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.480(6) . ?
C16 C17 1.390(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.410(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.431(8) . ?
C21 C22 1.387(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.391(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.475(7) . ?
C26 C27 1.391(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.388(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.478(6) . ?
C31 C32 1.381(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.386(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.493(6) . ?
C36 C37 1.487(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.411(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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 Dy1 O10 86.15(14) . 2_755 ?
O10 Dy1 O2 145.20(9) . 2_755 ?
O10 Dy1 O2 108.40(10) 2_755 2_755 ?
O10 Dy1 O2 108.40(10) . . ?
O10 Dy1 O2 145.20(9) 2_755 . ?
O2 Dy1 O2 77.81(14) 2_755 . ?
O10 Dy1 O1 72.45(9) . 2_755 ?
O10 Dy1 O1 141.63(9) 2_755 2_755 ?
O2 Dy1 O1 77.21(10) 2_755 2_755 ?
O2 Dy1 O1 72.98(9) . 2_755 ?
O10 Dy1 O1 141.63(9) . . ?
O10 Dy1 O1 72.45(9) 2_755 . ?
O2 Dy1 O1 72.98(9) 2_755 . ?
O2 Dy1 O1 77.21(10) . . ?
O1 Dy1 O1 141.42(13) 2_755 . ?
O10 Dy1 O12 77.14(9) . . ?
O10 Dy1 O12 72.70(10) 2_755 . ?
O2 Dy1 O12 136.90(9) 2_755 . ?
O2 Dy1 O12 79.85(9) . . ?
O1 Dy1 O12 129.50(9) 2_755 . ?
O1 Dy1 O12 66.36(9) . . ?
O10 Dy1 O12 72.70(10) . 2_755 ?
O10 Dy1 O12 77.14(9) 2_755 2_755 ?
O2 Dy1 O12 79.85(9) 2_755 2_755 ?
O2 Dy1 O12 136.89(9) . 2_755 ?
O1 Dy1 O12 66.36(9) 2_755 2_755 ?
O1 Dy1 O12 129.50(9) . 2_755 ?
O12 Dy1 O12 138.30(14) . 2_755 ?
O10 Dy1 Ni3 36.02(7) . 2_755 ?
O10 Dy1 Ni3 120.69(7) 2_755 2_755 ?
O2 Dy1 Ni3 115.80(7) 2_755 2_755 ?
O2 Dy1 Ni3 83.27(7) . 2_755 ?
O1 Dy1 Ni3 38.61(7) 2_755 2_755 ?
O1 Dy1 Ni3 156.41(7) . 2_755 ?
O12 Dy1 Ni3 97.43(7) . 2_755 ?
O12 Dy1 Ni3 74.05(7) 2_755 2_755 ?
O10 Dy1 Dy3 85.16(7) . 2_755 ?
O10 Dy1 Dy3 110.26(7) 2_755 2_755 ?
O2 Dy1 Dy3 60.28(6) 2_755 2_755 ?
O2 Dy1 Dy3 102.52(6) . 2_755 ?
O1 Dy1 Dy3 38.34(7) 2_755 2_755 ?
O1 Dy1 Dy3 131.75(7) . 2_755 ?
O12 Dy1 Dy3 161.89(7) . 2_755 ?
O12 Dy1 Dy3 34.62(7) 2_755 2_755 ?
Ni3 Dy1 Dy3 65.363(9) 2_755 2_755 ?
O3 Dy2 O12 70.16(10) . . ?
O3 Dy2 O11 74.24(10) . 2_755 ?
O12 Dy2 O11 81.84(10) . 2_755 ?
O3 Dy2 O15 77.81(13) . . ?
O12 Dy2 O15 147.11(13) . . ?
O11 Dy2 O15 96.72(12) 2_755 . ?
O3 Dy2 O14 79.98(13) . . ?
O12 Dy2 O14 93.87(13) . . ?
O11 Dy2 O14 153.81(12) 2_755 . ?
O15 Dy2 O14 73.02(15) . . ?
O3 Dy2 N23 140.12(11) . . ?
O12 Dy2 N23 74.99(11) . . ?
O11 Dy2 N23 82.30(11) 2_755 . ?
O15 Dy2 N23 137.64(14) . . ?
O14 Dy2 N23 121.71(13) . . ?
O3 Dy2 N21 154.95(11) . . ?
O12 Dy2 N21 124.76(11) . . ?
O11 Dy2 N21 124.52(12) 2_755 . ?
O15 Dy2 N21 83.11(13) . . ?
O14 Dy2 N21 79.02(14) . . ?
N23 Dy2 N21 64.06(12) . . ?
O3 Dy2 O16 109.54(12) . . ?
O12 Dy2 O16 149.58(11) . . ?
O11 Dy2 O16 69.40(12) 2_755 . ?
O15 Dy2 O16 50.50(15) . . ?
O14 Dy2 O16 116.31(14) . . ?
N23 Dy2 O16 91.07(13) . . ?
N21 Dy2 O16 68.61(13) . . ?
O3 Dy2 O13 108.93(11) . . ?
O12 Dy2 O13 67.45(11) . . ?
O11 Dy2 O13 144.75(10) 2_755 . ?
O15 Dy2 O13 118.44(13) . . ?
O14 Dy2 O13 50.16(12) . . ?
N23 Dy2 O13 73.60(11) . . ?
N21 Dy2 O13 66.55(12) . . ?
O16 Dy2 O13 134.93(12) . . ?
O4 Dy3 O12 125.40(12) . . ?
O4 Dy3 O5 72.68(11) . . ?
O12 Dy3 O5 80.86(10) . . ?
O4 Dy3 N4 93.71(13) . . ?
O12 Dy3 N4 132.36(11) . . ?
O5 Dy3 N4 87.45(12) . . ?
O4 Dy3 O3 79.04(12) . . ?
O12 Dy3 O3 68.88(10) . . ?
O5 Dy3 O3 113.26(11) . . ?
N4 Dy3 O3 154.22(12) . . ?
O4 Dy3 N7 135.95(12) . . ?
O12 Dy3 N7 80.17(11) . . ?
O5 Dy3 N7 151.37(11) . . ?
N4 Dy3 N7 89.67(13) . . ?
O3 Dy3 N7 79.21(11) . . ?
O4 Dy3 O1 147.36(11) . . ?
O12 Dy3 O1 66.35(9) . . ?
O5 Dy3 O1 80.62(9) . . ?
N4 Dy3 O1 66.22(11) . . ?
O3 Dy3 O1 129.90(9) . . ?
N7 Dy3 O1 72.19(10) . . ?
O4 Dy3 N5 75.88(12) . . ?
O12 Dy3 N5 135.77(11) . . ?
O5 Dy3 N5 142.07(11) . . ?
N4 Dy3 N5 73.87(12) . . ?
O3 Dy3 N5 80.36(11) . . ?
N7 Dy3 N5 62.99(11) . . ?
O1 Dy3 N5 118.83(11) . . ?
O2 Ni1 N8 84.98(14) 2_755 2_755 ?
O2 Ni1 N3 92.09(13) 2_755 . ?
N8 Ni1 N3 176.62(16) 2_755 . ?
O2 Ni1 N1 174.10(14) 2_755 . ?
N8 Ni1 N1 100.54(16) 2_755 . ?
N3 Ni1 N1 82.33(16) . . ?
O11 Ni2 N28 84.67(15) 2_755 2_755 ?
O11 Ni2 N11 92.51(15) 2_755 . ?
N28 Ni2 N11 177.02(17) 2_755 . ?
O11 Ni2 N9 173.62(19) 2_755 . ?
N28 Ni2 N9 100.86(19) 2_755 . ?
N11 Ni2 N9 82.01(19) . . ?
N19 Ni3 O10 93.19(13) . 2_755 ?
N19 Ni3 N27 170.22(15) . . ?
O10 Ni3 N27 94.43(13) 2_755 . ?
N19 Ni3 N25 94.72(15) . . ?
O10 Ni3 N25 171.56(14) 2_755 . ?
N27 Ni3 N25 78.03(15) . . ?
N19 Ni3 N17 77.25(14) . . ?
O10 Ni3 N17 93.43(13) 2_755 . ?
N27 Ni3 N17 96.18(15) . . ?
N25 Ni3 N17 91.16(14) . . ?
N19 Ni3 O1 90.33(13) . . ?
O10 Ni3 O1 83.97(11) 2_755 . ?
N27 Ni3 O1 96.54(13) . . ?
N25 Ni3 O1 93.05(13) . . ?
N17 Ni3 O1 167.18(13) . . ?
O5 Ni4 N20 85.22(15) . . ?
O5 Ni4 N15 90.79(15) . . ?
N20 Ni4 N15 175.97(18) . . ?
O5 Ni4 N13 174.80(18) . . ?
N20 Ni4 N13 99.95(19) . . ?
N15 Ni4 N13 84.03(19) . . ?
N3 O1 Ni3 108.2(2) . . ?
N3 O1 Dy1 119.4(2) . . ?
Ni3 O1 Dy1 97.10(10) . . ?
N3 O1 Dy3 110.4(2) . . ?
Ni3 O1 Dy3 117.07(11) . . ?
Dy1 O1 Dy3 104.64(10) . . ?
N7 O2 Ni1 113.6(2) . 2_755 ?
N7 O2 Dy1 119.1(2) . . ?
Ni1 O2 Dy1 127.09(13) 2_755 . ?
N11 O3 Dy2 110.5(2) . . ?
N11 O3 Dy3 123.8(2) . . ?
Dy2 O3 Dy3 108.26(11) . . ?
N15 O4 Dy3 121.9(3) . . ?
N19 O5 Ni4 113.0(2) . . ?
N19 O5 Dy3 120.6(2) . . ?
Ni4 O5 Dy3 125.49(14) . . ?
N23 O10 Ni3 110.4(2) . 2_755 ?
N23 O10 Dy1 125.5(2) . . ?
Ni3 O10 Dy1 101.62(11) 2_755 . ?
N27 O11 Ni2 113.3(2) . 2_755 ?
N27 O11 Dy2 125.4(2) . 2_755 ?
Ni2 O11 Dy2 114.49(13) 2_755 2_755 ?
Dy3 O12 Dy2 110.86(11) . . ?
Dy3 O12 Dy1 109.41(11) . . ?
Dy2 O12 Dy1 123.30(12) . . ?
Dy3 O12 H12' 107.3 . . ?
Dy2 O12 H12' 105.4 . . ?
Dy1 O12 H12' 98.7 . . ?
C36 O13 Dy2 89.5(3) . . ?
C36 O14 Dy2 101.0(3) . . ?
C38 O15 Dy2 101.0(4) . . ?
C38 O16 Dy2 91.7(4) . . ?
C1 N1 C4 117.7(4) . . ?
C1 N1 Ni1 129.1(3) . . ?
C4 N1 Ni1 113.2(3) . . ?
C2 N2 C3 115.9(4) . . ?
C5 N3 O1 114.6(3) . . ?
C5 N3 Ni1 118.4(3) . . ?
O1 N3 Ni1 125.9(2) . . ?
C5 N4 Dy3 113.3(3) . . ?
C5 N4 H4 123.4 . . ?
Dy3 N4 H4 123.4 . . ?
C6 N5 C9 117.0(4) . . ?
C6 N5 Dy3 125.2(3) . . ?
C9 N5 Dy3 117.7(3) . . ?
C7 N6 C8 114.7(5) . . ?
C10 N7 O2 109.7(3) . . ?
C10 N7 Dy3 127.9(3) . . ?
O2 N7 Dy3 122.2(2) . . ?
C10 N8 Ni1 110.5(3) . 2_755 ?
C10 N8 H8' 124.8 . . ?
Ni1 N8 H8' 124.8 2_755 . ?
C11 N9 C14 116.8(5) . . ?
C11 N9 Ni2 128.6(4) . . ?
C14 N9 Ni2 114.6(4) . . ?
C13 C14 N9 121.5(6) . . ?
C13 C14 C15 125.8(6) . . ?
N9 C14 C15 112.6(5) . . ?
N9 C11 C12 119.2(6) . . ?
N9 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N10 C12 C11 124.2(7) . . ?
N10 C12 H12" 117.9 . . ?
C11 C12 H12" 117.9 . . ?
C13 N10 C12 114.5(6) . . ?
N10 C13 C14 123.6(7) . . ?
N10 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C15 N11 O3 115.6(4) . . ?
C15 N11 Ni2 118.6(4) . . ?
O3 N11 Ni2 125.7(3) . . ?
C15 N12 H12A 120.0 . . ?
C15 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C16 N13 C19 118.0(5) . . ?
C16 N13 Ni4 129.4(4) . . ?
C19 N13 Ni4 112.6(4) . . ?
C17 N14 C18 117.2(5) . . ?
C20 N15 O4 118.3(4) . . ?
C20 N15 Ni4 116.3(4) . . ?
O4 N15 Ni4 125.4(3) . . ?
C20 N16 H16A 120.0 . . ?
C20 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
C21 N17 C24 118.6(4) . . ?
C21 N17 Ni3 127.6(3) . . ?
C24 N17 Ni3 113.7(3) . . ?
C22 N18 C23 115.7(4) . . ?
C25 N19 O5 110.6(4) . . ?
C25 N19 Ni3 119.7(3) . . ?
O5 N19 Ni3 129.1(3) . . ?
C25 N20 Ni4 110.6(3) . . ?
C25 N20 H20 124.7 . . ?
Ni4 N20 H20 124.7 . . ?
C31 N21 C34 117.7(4) . . ?
C31 N21 Dy2 124.5(3) . . ?
C34 N21 Dy2 117.2(3) . . ?
C32 N22 C33 117.0(4) . . ?
C35 N23 O10 113.6(3) . . ?
C35 N23 Dy2 123.8(3) . . ?
O10 N23 Dy2 120.9(2) . . ?
C35 N24 H24A 120.0 . . ?
C35 N24 H24B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
C26 N25 C29 118.0(4) . . ?
C26 N25 Ni3 128.4(4) . . ?
C29 N25 Ni3 113.6(3) . . ?
C27 N26 C28 116.2(5) . . ?
C30 N27 O11 110.1(3) . . ?
C30 N27 Ni3 117.1(3) . . ?
O11 N27 Ni3 130.4(3) . . ?
C30 N28 Ni2 111.0(3) . 2_755 ?
C30 N28 H28' 124.5 . . ?
Ni2 N28 H28' 124.5 2_755 . ?
N1 C1 C2 120.7(5) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
N2 C2 C1 122.7(5) . . ?
N2 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
N2 C3 C4 122.9(5) . . ?
N2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
N1 C4 C3 120.1(4) . . ?
N1 C4 C5 114.4(4) . . ?
C3 C4 C5 125.4(4) . . ?
N4 C5 N3 124.5(4) . . ?
N4 C5 C4 127.4(4) . . ?
N3 C5 C4 108.0(4) . . ?
N5 C6 C7 121.3(5) . . ?
N5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
N6 C7 C6 122.9(5) . . ?
N6 C7 H7A 118.5 . . ?
C6 C7 H7A 118.5 . . ?
N6 C8 C9 124.3(5) . . ?
N6 C8 H8 117.8 . . ?
C9 C8 H8 117.8 . . ?
N5 C9 C8 119.6(4) . . ?
N5 C9 C10 116.4(4) . . ?
C8 C9 C10 124.0(4) . . ?
N7 C10 N8 121.2(4) . . ?
N7 C10 C9 114.9(4) . . ?
N8 C10 C9 123.9(4) . . ?
N11 C15 N12 124.5(5) . . ?
N11 C15 C14 111.7(5) . . ?
N12 C15 C14 123.8(5) . . ?
N13 C16 C17 121.5(6) . . ?
N13 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
N14 C17 C16 121.9(6) . . ?
N14 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
N14 C18 C19 122.1(6) . . ?
N14 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
N13 C19 C18 119.3(6) . . ?
N13 C19 C20 114.3(5) . . ?
C18 C19 C20 126.4(6) . . ?
N15 C20 N16 122.4(5) . . ?
N15 C20 C19 112.7(5) . . ?
N16 C20 C19 124.9(5) . . ?
N17 C21 C22 119.8(5) . . ?
N17 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
N18 C22 C21 123.4(5) . . ?
N18 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
N18 C23 C24 122.7(5) . . ?
N18 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
N17 C24 C23 119.8(4) . . ?
N17 C24 C25 115.6(4) . . ?
C23 C24 C25 124.6(4) . . ?
N19 C25 N20 120.4(4) . . ?
N19 C25 C24 113.4(4) . . ?
N20 C25 C24 126.1(4) . . ?
N25 C26 C27 120.8(5) . . ?
N25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
N26 C27 C26 122.7(5) . . ?
N26 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
N26 C28 C29 122.4(5) . . ?
N26 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
N25 C29 C28 119.8(5) . . ?
N25 C29 C30 115.7(4) . . ?
C28 C29 C30 124.5(5) . . ?
N27 C30 N28 120.8(4) . . ?
N27 C30 C29 114.7(4) . . ?
N28 C30 C29 124.5(4) . . ?
N21 C31 C32 121.7(5) . . ?
N21 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
N22 C32 C31 121.5(5) . . ?
N22 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
N22 C33 C34 122.6(4) . . ?
N22 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
N21 C34 C33 119.3(4) . . ?
N21 C34 C35 116.4(4) . . ?
C33 C34 C35 124.2(4) . . ?
N23 C35 N24 125.5(4) . . ?
N23 C35 C34 114.6(4) . . ?
N24 C35 C34 119.9(4) . . ?
O13 C36 O14 118.5(5) . . ?
O13 C36 C37 121.1(6) . . ?
O14 C36 C37 120.2(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O16 C38 O15 116.4(6) . . ?
O16 C38 C39 123.0(7) . . ?
O15 C38 C39 120.6(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
N20 Ni4 O5 N19 -1.7(3) . . . . ?
N15 Ni4 O5 N19 177.7(3) . . . . ?
N20 Ni4 O5 Dy3 167.7(2) . . . . ?
N15 Ni4 O5 Dy3 -12.9(2) . . . . ?
N8 Ni1 N1 C1 -14.3(4) 2_755 . . . ?
N3 Ni1 N1 C1 167.6(4) . . . . ?
N8 Ni1 N1 C4 165.9(3) 2_755 . . . ?
N3 Ni1 N1 C4 -12.3(3) . . . . ?
Ni3 O1 N3 C5 -101.0(3) . . . . ?
Dy1 O1 N3 C5 149.5(3) . . . . ?
Dy3 O1 N3 C5 28.3(4) . . . . ?
Ni3 O1 N3 Ni1 91.1(3) . . . . ?
Dy1 O1 N3 Ni1 -18.4(4) . . . . ?
Dy3 O1 N3 Ni1 -139.6(2) . . . . ?
O2 Ni1 N3 C5 -159.1(3) 2_755 . . . ?
N1 Ni1 N3 C5 19.0(3) . . . . ?
O2 Ni1 N3 O1 8.4(3) 2_755 . . . ?
N1 Ni1 N3 O1 -173.5(3) . . . . ?
Ni1 O2 N7 C10 -2.2(4) 2_755 . . . ?
Dy1 O2 N7 C10 173.5(3) . . . . ?
Ni1 O2 N7 Dy3 173.13(15) 2_755 . . . ?
Dy1 O2 N7 Dy3 -11.3(4) . . . . ?
N28 Ni2 N9 C11 -3.2(6) 2_755 . . . ?
N11 Ni2 N9 C11 176.0(6) . . . . ?
N28 Ni2 N9 C14 175.3(4) 2_755 . . . ?
N11 Ni2 N9 C14 -5.5(4) . . . . ?
C11 N9 C14 C13 1.4(10) . . . . ?
Ni2 N9 C14 C13 -177.3(5) . . . . ?
C11 N9 C14 C15 -177.3(6) . . . . ?
Ni2 N9 C14 C15 4.0(7) . . . . ?
C14 N9 C11 C12 -1.3(10) . . . . ?
Ni2 N9 C11 C12 177.2(5) . . . . ?
N9 C11 C12 N10 -1.8(12) . . . . ?
C11 C12 N10 C13 4.7(12) . . . . ?
C12 N10 C13 C14 -4.6(11) . . . . ?
N9 C14 C13 N10 1.8(12) . . . . ?
C15 C14 C13 N10 -179.7(7) . . . . ?
Dy2 O3 N11 C15 137.8(4) . . . . ?
Dy3 O3 N11 C15 -91.4(4) . . . . ?
Dy2 O3 N11 Ni2 -39.8(4) . . . . ?
Dy3 O3 N11 Ni2 91.0(3) . . . . ?
O11 Ni2 N11 C15 -170.2(4) 2_755 . . . ?
N9 Ni2 N11 C15 6.5(4) . . . . ?
O11 Ni2 N11 O3 7.3(4) 2_755 . . . ?
N9 Ni2 N11 O3 -176.0(4) . . . . ?
N20 Ni4 N13 C16 3.4(7) . . . . ?
N15 Ni4 N13 C16 -175.9(7) . . . . ?
N20 Ni4 N13 C19 -177.9(5) . . . . ?
N15 Ni4 N13 C19 2.8(5) . . . . ?
Dy3 O4 N15 C20 -162.8(4) . . . . ?
Dy3 O4 N15 Ni4 17.3(6) . . . . ?
O5 Ni4 N15 C20 177.3(4) . . . . ?
N13 Ni4 N15 C20 -3.2(5) . . . . ?
O5 Ni4 N15 O4 -2.8(4) . . . . ?
N13 Ni4 N15 O4 176.7(4) . . . . ?
Ni4 O5 N19 C25 1.0(4) . . . . ?
Dy3 O5 N19 C25 -169.0(3) . . . . ?
Ni4 O5 N19 Ni3 -170.0(2) . . . . ?
Dy3 O5 N19 Ni3 20.0(4) . . . . ?
O5 Ni4 N20 C25 2.0(4) . . . . ?
N13 Ni4 N20 C25 -177.4(4) . . . . ?
Ni3 O10 N23 C35 105.7(3) 2_755 . . . ?
Dy1 O10 N23 C35 -132.4(3) . . . . ?
Ni3 O10 N23 Dy2 -88.8(2) 2_755 . . . ?
Dy1 O10 N23 Dy2 33.2(4) . . . . ?
Ni2 O11 N27 C30 1.7(4) 2_755 . . . ?
Dy2 O11 N27 C30 151.1(3) 2_755 . . . ?
Ni2 O11 N27 Ni3 163.5(2) 2_755 . . . ?
Dy2 O11 N27 Ni3 -47.1(4) 2_755 . . . ?
C4 N1 C1 C2 0.0(7) . . . . ?
Ni1 N1 C1 C2 -179.8(4) . . . . ?
C3 N2 C2 C1 1.7(8) . . . . ?
N1 C1 C2 N2 -1.3(8) . . . . ?
C2 N2 C3 C4 -1.0(8) . . . . ?
C1 N1 C4 C3 0.7(7) . . . . ?
Ni1 N1 C4 C3 -179.5(4) . . . . ?
C1 N1 C4 C5 -174.7(4) . . . . ?
Ni1 N1 C4 C5 5.2(5) . . . . ?
N2 C3 C4 N1 -0.2(8) . . . . ?
N2 C3 C4 C5 174.6(5) . . . . ?
Dy3 N4 C5 N3 -21.4(6) . . . . ?
Dy3 N4 C5 C4 161.8(4) . . . . ?
O1 N3 C5 N4 -5.9(6) . . . . ?
Ni1 N3 C5 N4 163.0(4) . . . . ?
O1 N3 C5 C4 171.4(3) . . . . ?
Ni1 N3 C5 C4 -19.7(5) . . . . ?
N1 C4 C5 N4 -174.2(4) . . . . ?
C3 C4 C5 N4 10.8(8) . . . . ?
N1 C4 C5 N3 8.6(5) . . . . ?
C3 C4 C5 N3 -166.4(5) . . . . ?
C9 N5 C6 C7 0.5(7) . . . . ?
Dy3 N5 C6 C7 178.8(4) . . . . ?
C8 N6 C7 C6 -1.5(9) . . . . ?
N5 C6 C7 N6 1.7(9) . . . . ?
C7 N6 C8 C9 -0.9(9) . . . . ?
C6 N5 C9 C8 -2.7(7) . . . . ?
Dy3 N5 C9 C8 178.9(4) . . . . ?
C6 N5 C9 C10 178.0(4) . . . . ?
Dy3 N5 C9 C10 -0.4(5) . . . . ?
N6 C8 C9 N5 3.1(8) . . . . ?
N6 C8 C9 C10 -177.7(5) . . . . ?
O2 N7 C10 N8 0.4(6) . . . . ?
Dy3 N7 C10 N8 -174.5(3) . . . . ?
O2 N7 C10 C9 179.7(3) . . . . ?
Dy3 N7 C10 C9 4.8(6) . . . . ?
Ni1 N8 C10 N7 1.5(5) 2_755 . . . ?
Ni1 N8 C10 C9 -177.8(3) 2_755 . . . ?
N5 C9 C10 N7 -2.5(6) . . . . ?
C8 C9 C10 N7 178.3(5) . . . . ?
N5 C9 C10 N8 176.8(4) . . . . ?
C8 C9 C10 N8 -2.4(7) . . . . ?
O3 N11 C15 N12 -1.2(7) . . . . ?
Ni2 N11 C15 N12 176.6(4) . . . . ?
O3 N11 C15 C14 176.4(4) . . . . ?
Ni2 N11 C15 C14 -5.8(6) . . . . ?
C13 C14 C15 N11 -177.7(6) . . . . ?
N9 C14 C15 N11 1.0(7) . . . . ?
C13 C14 C15 N12 0.0(10) . . . . ?
N9 C14 C15 N12 178.6(5) . . . . ?
C19 N13 C16 C17 -2.7(11) . . . . ?
Ni4 N13 C16 C17 176.0(6) . . . . ?
C18 N14 C17 C16 -1.4(13) . . . . ?
N13 C16 C17 N14 3.5(13) . . . . ?
C17 N14 C18 C19 -1.2(12) . . . . ?
C16 N13 C19 C18 0.1(10) . . . . ?
Ni4 N13 C19 C18 -178.8(5) . . . . ?
C16 N13 C19 C20 176.9(6) . . . . ?
Ni4 N13 C19 C20 -2.0(7) . . . . ?
N14 C18 C19 N13 1.9(11) . . . . ?
N14 C18 C19 C20 -174.5(7) . . . . ?
O4 N15 C20 N16 2.1(9) . . . . ?
Ni4 N15 C20 N16 -177.9(5) . . . . ?
O4 N15 C20 C19 -177.1(5) . . . . ?
Ni4 N15 C20 C19 2.9(7) . . . . ?
N13 C19 C20 N15 -0.5(9) . . . . ?
C18 C19 C20 N15 176.0(7) . . . . ?
N13 C19 C20 N16 -179.7(6) . . . . ?
C18 C19 C20 N16 -3.1(12) . . . . ?
C24 N17 C21 C22 1.1(7) . . . . ?
Ni3 N17 C21 C22 -174.6(4) . . . . ?
C23 N18 C22 C21 -1.4(8) . . . . ?
N17 C21 C22 N18 0.9(8) . . . . ?
C22 N18 C23 C24 0.1(8) . . . . ?
C21 N17 C24 C23 -2.4(7) . . . . ?
Ni3 N17 C24 C23 173.9(4) . . . . ?
C21 N17 C24 C25 177.6(4) . . . . ?
Ni3 N17 C24 C25 -6.1(5) . . . . ?
N18 C23 C24 N17 1.9(8) . . . . ?
N18 C23 C24 C25 -178.2(5) . . . . ?
O5 N19 C25 N20 0.8(7) . . . . ?
Ni3 N19 C25 N20 172.7(4) . . . . ?
O5 N19 C25 C24 -175.9(4) . . . . ?
Ni3 N19 C25 C24 -3.9(6) . . . . ?
Ni4 N20 C25 N19 -2.1(7) . . . . ?
Ni4 N20 C25 C24 174.1(4) . . . . ?
N17 C24 C25 N19 6.6(6) . . . . ?
C23 C24 C25 N19 -173.3(5) . . . . ?
N17 C24 C25 N20 -169.9(5) . . . . ?
C23 C24 C25 N20 10.2(8) . . . . ?
C29 N25 C26 C27 -0.5(7) . . . . ?
Ni3 N25 C26 C27 178.4(4) . . . . ?
C28 N26 C27 C26 0.7(9) . . . . ?
N25 C26 C27 N26 -0.6(9) . . . . ?
C27 N26 C28 C29 0.4(9) . . . . ?
C26 N25 C29 C28 1.5(7) . . . . ?
Ni3 N25 C29 C28 -177.5(4) . . . . ?
C26 N25 C29 C30 -177.1(4) . . . . ?
Ni3 N25 C29 C30 3.9(5) . . . . ?
N26 C28 C29 N25 -1.5(8) . . . . ?
N26 C28 C29 C30 177.0(5) . . . . ?
O11 N27 C30 N28 -4.2(6) . . . . ?
Ni3 N27 C30 N28 -168.7(3) . . . . ?
O11 N27 C30 C29 175.1(3) . . . . ?
Ni3 N27 C30 C29 10.6(5) . . . . ?
Ni2 N28 C30 N27 4.6(5) 2_755 . . . ?
Ni2 N28 C30 C29 -174.6(3) 2_755 . . . ?
N25 C29 C30 N27 -9.5(6) . . . . ?
C28 C29 C30 N27 171.9(5) . . . . ?
N25 C29 C30 N28 169.7(4) . . . . ?
C28 C29 C30 N28 -8.9(7) . . . . ?
C34 N21 C31 C32 1.5(8) . . . . ?
Dy2 N21 C31 C32 -169.1(4) . . . . ?
C33 N22 C32 C31 -3.8(8) . . . . ?
N21 C31 C32 N22 2.5(8) . . . . ?
C32 N22 C33 C34 1.3(7) . . . . ?
C31 N21 C34 C33 -3.9(7) . . . . ?
Dy2 N21 C34 C33 167.4(3) . . . . ?
C31 N21 C34 C35 175.8(4) . . . . ?
Dy2 N21 C34 C35 -12.9(5) . . . . ?
N22 C33 C34 N21 2.7(7) . . . . ?
N22 C33 C34 C35 -177.0(4) . . . . ?
O10 N23 C35 N24 1.1(6) . . . . ?
Dy2 N23 C35 N24 -164.0(3) . . . . ?
O10 N23 C35 C34 -176.9(3) . . . . ?
Dy2 N23 C35 C34 18.0(5) . . . . ?
N21 C34 C35 N23 -2.1(6) . . . . ?
C33 C34 C35 N23 177.6(4) . . . . ?
N21 C34 C35 N24 179.7(4) . . . . ?
C33 C34 C35 N24 -0.6(7) . . . . ?
Dy2 O13 C36 O14 -8.7(5) . . . . ?
Dy2 O13 C36 C37 165.5(6) . . . . ?
Dy2 O14 C36 O13 9.8(6) . . . . ?
Dy2 O14 C36 C37 -164.4(5) . . . . ?
Dy2 O16 C38 O15 -5.8(6) . . . . ?
Dy2 O16 C38 C39 171.3(6) . . . . ?
Dy2 O15 C38 O16 6.4(6) . . . . ?
Dy2 O15 C38 C39 -170.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C22 H22 N28 0.95 2.66 3.389(6) 134.4 5_766
C21 H21 O16 0.95 2.25 3.093(7) 148.1 2_755
C6 H6 O4 0.95 2.52 3.091(6) 118.3 .
C3 H3 N14 0.95 2.57 3.457(8) 155.7 4_655
C2 H2 N18 0.95 2.62 3.386(7) 138.2 1_565
C1 H1 N22 0.95 2.41 3.202(6) 141.2 2_765
N24 H24A O13 0.88 2.23 2.976(5) 143.0 2_755
N16 H16B N10 0.88 2.38 3.180(8) 150.6 7_665
N12 H12A O4 0.88 2.41 3.154(6) 142.3 .
C12 H12" N2 0.95 2.44 3.197(8) 136.5 6_575
N8 H8' N22 0.88 2.45 3.312(5) 168.2 1_565
N4 H4 N14 0.88 2.65 3.497(7) 162.1 4_655
O12 H12' N19 0.85 2.68 3.278(5) 128.6 .
O12 H12' O13 0.85 2.25 2.785(5) 120.9 .
O12 H12' O10 0.85 2.32 2.822(4) 118.5 2_755
C22 H22 N28 0.95 2.66 3.389(6) 134.4 5_766
C21 H21 O16 0.95 2.25 3.093(7) 148.1 2_755
C6 H6 O4 0.95 2.52 3.091(6) 118.3 .
C3 H3 N14 0.95 2.57 3.457(8) 155.7 4_655
C2 H2 N18 0.95 2.62 3.386(7) 138.2 1_565
C1 H1 N22 0.95 2.41 3.202(6) 141.2 2_765
N24 H24A O13 0.88 2.23 2.976(5) 143.0 2_755
N16 H16B N10 0.88 2.38 3.180(8) 150.6 7_665
N12 H12A O4 0.88 2.41 3.154(6) 142.3 .
C12 H12" N2 0.95 2.44 3.197(8) 136.5 6_575
N8 H8' N22 0.88 2.45 3.312(5) 168.2 1_565
N4 H4 N14 0.88 2.65 3.497(7) 162.1 4_655
O12 H12' N19 0.85 2.68 3.278(5) 128.6 .
O12 H12' O13 0.85 2.25 2.785(5) 120.9 .
O12 H12' O10 0.85 2.32 2.822(4) 118.5 2_755
O12 H12' O10 0.85 2.32 2.822(4) 118.5 2_755
O12 H12' O13 0.85 2.25 2.785(5) 120.9 .
O12 H12' N19 0.85 2.68 3.278(5) 128.6 .
N4 H4 N14 0.88 2.65 3.497(7) 162.1 4_655
N8 H8' N22 0.88 2.45 3.312(5) 168.2 1_565
C12 H12" N2 0.95 2.44 3.197(8) 136.5 6_575
N12 H12A O4 0.88 2.41 3.154(6) 142.3 .
N16 H16B N10 0.88 2.38 3.180(8) 150.6 7_665
N24 H24A O13 0.88 2.23 2.976(5) 143.0 2_755
C1 H1 N22 0.95 2.41 3.202(6) 141.2 2_765
C2 H2 N18 0.95 2.62 3.386(7) 138.2 1_565
C3 H3 N14 0.95 2.57 3.457(8) 155.7 4_655
C6 H6 O4 0.95 2.52 3.091(6) 118.3 .
C21 H21 O16 0.95 2.25 3.093(7) 148.1 2_755
C22 H22 N28 0.95 2.66 3.389(6) 134.4 5_766
O12 H12' O10 0.85 2.32 2.822(4) 118.5 2_755
O12 H12' O13 0.85 2.25 2.785(5) 120.9 .
O12 H12' N19 0.85 2.68 3.278(5) 128.6 .
N4 H4 N14 0.88 2.65 3.497(7) 162.1 4_655
N8 H8' N22 0.88 2.45 3.312(5) 168.2 1_565
C12 H12" N2 0.95 2.44 3.197(8) 136.5 6_575
N12 H12A O4 0.88 2.41 3.154(6) 142.3 .
N16 H16B N10 0.88 2.38 3.180(8) 150.6 7_665
N24 H24A O13 0.88 2.23 2.976(5) 143.0 2_755
C1 H1 N22 0.95 2.41 3.202(6) 141.2 2_765
C2 H2 N18 0.95 2.62 3.386(7) 138.2 1_565
C3 H3 N14 0.95 2.57 3.457(8) 155.7 4_655
C6 H6 O4 0.95 2.52 3.091(6) 118.3 .
C21 H21 O16 0.95 2.25 3.093(7) 148.1 2_755
C22 H22 N28 0.95 2.66 3.389(6) 134.4 5_766

_refine_diff_density_max         1.972
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.113

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1462854'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H103 Gd5 N64 Ni10 O43'
_chemical_formula_weight         4094.67

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   26.6001(8)
_cell_length_b                   26.9114(8)
_cell_length_c                   21.9768(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.7790(10)
_cell_angle_gamma                90
_cell_volume                     15454.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9313
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             8044
_exptl_transmission_factor_min   0.497
_exptl_transmission_factor_max   0.597
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    3.388
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44586
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.340
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             13633
_reflns_number_gt                11726
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
  
  
The unit cell contains 20 nitrate ions, 20 water and 12 acetonitrile 
 molecules which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions by SQUEEZE/PLATON. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0501P)²+80.6697P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13633
_refine_ls_number_parameters     803
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.103 0.209 0.203 6344.1 1103.1
_platon_squeeze_details          
; ? 
;


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 0.5000 0.30036(2) 0.2500 0.01515(8) Uani 1 2 d S T P . .
Gd2 Gd 0.59287(2) 0.29877(2) 0.39374(2) 0.01711(7) Uani 1 1 d . . . . .
Gd3 Gd 0.46499(2) 0.32817(2) 0.41575(2) 0.01736(7) Uani 1 1 d . . . . .
Ni1 Ni 0.42357(2) 0.42047(2) 0.21329(3) 0.01784(14) Uani 1 1 d . . . . .
Ni2 Ni 0.30847(2) 0.40273(2) 0.09046(3) 0.02251(15) Uani 1 1 d . . . . .
Ni3 Ni 0.36496(2) 0.29979(2) 0.26361(3) 0.02059(14) Uani 1 1 d . . . . .
Ni4 Ni 0.61589(2) 0.34573(2) 0.56083(3) 0.02305(15) Uani 1 1 d . . . . .
Ni5 Ni 0.38324(3) 0.22846(3) 0.45912(3) 0.03083(17) Uani 1 1 d . . . . .
O1 O 0.54521(12) 0.36604(12) 0.31591(14) 0.0191(7) Uani 1 1 d . . . . .
O2 O 0.54399(13) 0.28988(13) 0.47362(14) 0.0224(7) Uani 1 1 d . . . . .
O3 O 0.43875(15) 0.31541(14) 0.50975(16) 0.0327(9) Uani 1 1 d . . . . .
O4 O 0.40061(13) 0.26728(14) 0.39774(15) 0.0277(8) Uani 1 1 d . . . . .
O5 O 0.34292(13) 0.35120(13) 0.13406(15) 0.0246(8) Uani 1 1 d . . . . .
O6 O 0.37499(13) 0.35469(13) 0.01863(15) 0.0244(8) Uani 1 1 d . . . . .
O7 O 0.43366(12) 0.34093(12) 0.30292(14) 0.0180(7) Uani 1 1 d . . . . .
O8 O 0.66530(16) 0.25421(16) 0.4460(2) 0.0434(10) Uani 1 1 d . . . . .
O9 O 0.59791(17) 0.20933(15) 0.4141(2) 0.0473(11) Uani 1 1 d . . . . .
O10' O 0.5000 0.1714(11) 0.2500 0.0381(18) Uani 0.184(10) 2 d S T P A 1
O10 O 0.5000 0.2111(2) 0.2500 0.0381(18) Uani 0.816(10) 2 d S T P A 2
O11 O 0.50648(12) 0.27638(12) 0.35550(14) 0.0191(7) Uani 1 1 d . . . . .
H11A H 0.4928 0.2485 0.3439 0.029 Uiso 1 1 d R U . . .
O12 O 0.41190(12) 0.27107(12) 0.20915(14) 0.0212(7) Uani 1 1 d . . . . .
H12A H 0.4220 0.2420 0.2204 0.032 Uiso 1 1 d R U . . .
N1 N 0.51062(15) 0.40031(15) 0.48419(18) 0.0211(9) Uani 1 1 d . . . . .
N2 N 0.55814(16) 0.48184(17) 0.5500(2) 0.0280(10) Uani 1 1 d . . . . .
N3 N 0.56874(15) 0.45007(15) 0.36055(18) 0.0211(9) Uani 1 1 d . . . . .
H3A H 0.5779 0.4808 0.3709 0.025 Uiso 1 1 calc R U . . .
N4 N 0.53383(14) 0.37452(14) 0.37656(17) 0.0172(8) Uani 1 1 d . . . . .
N5 N 0.60637(17) 0.32528(16) 0.63995(19) 0.0259(10) Uani 1 1 d . . . . .
N6 N 0.58587(19) 0.28347(19) 0.74787(19) 0.0346(11) Uani 1 1 d . . . . .
N7 N 0.52538(18) 0.22795(17) 0.5627(2) 0.0324(11) Uani 1 1 d . . . . .
H7A H 0.5131 0.2196 0.5241 0.039 Uiso 1 1 calc R U . . .
H7B H 0.5190 0.2092 0.5932 0.039 Uiso 1 1 calc R U . . .
N8 N 0.56511(16) 0.29913(15) 0.53372(18) 0.0231(9) Uani 1 1 d . . . . .
N9 N 0.37182(18) 0.19021(18) 0.5276(2) 0.0315(11) Uani 1 1 d . . . . .
N10 N 0.3664(2) 0.14348(19) 0.6395(2) 0.0429(13) Uani 1 1 d . . . . .
N11 N 0.4380(2) 0.2875(2) 0.6265(2) 0.0407(13) Uani 1 1 d . . . . .
H11C H 0.4534 0.3156 0.6205 0.049 Uiso 1 1 calc R U . . .
H11B H 0.4368 0.2776 0.6643 0.049 Uiso 1 1 calc R U . . .
N12 N 0.41622(16) 0.27200(16) 0.51951(19) 0.0266(10) Uani 1 1 d . . . . .
N13 N 0.31212(17) 0.24145(18) 0.2362(2) 0.0300(10) Uani 1 1 d . . . . .
N14 N 0.2515(2) 0.1569(2) 0.2109(3) 0.0564(16) Uani 1 1 d . . . . .
N15 N 0.34484(19) 0.19281(19) 0.3930(2) 0.0376(12) Uani 1 1 d . . . . .
H15 H 0.3285 0.1648 0.3964 0.045 Uiso 1 1 calc R U . . .
N16 N 0.37595(17) 0.25428(17) 0.33848(18) 0.0274(10) Uani 1 1 d . . . . .
N17 N 0.31441(16) 0.34435(18) 0.3054(2) 0.0282(10) Uani 1 1 d . . . . .
N18 N 0.2493(2) 0.4121(2) 0.3477(2) 0.0497(15) Uani 1 1 d . . . . .
N19 N 0.28024(16) 0.41238(16) 0.1602(2) 0.0265(10) Uani 1 1 d . . . . .
H19 H 0.2569 0.4349 0.1638 0.032 Uiso 1 1 calc R U . . .
N20 N 0.33375(15) 0.34754(16) 0.19459(18) 0.0224(9) Uani 1 1 d . . . . .
N21 N 0.27103(18) 0.44966(16) 0.0360(2) 0.0313(10) Uani 1 1 d . . . . .
N22 N 0.2137(2) 0.5056(2) -0.0587(3) 0.0586(17) Uani 1 1 d . . . . .
N23 N 0.33417(16) 0.39414(16) -0.0813(2) 0.0259(10) Uani 1 1 d . . . . .
H23A H 0.3224 0.4052 -0.1190 0.031 Uiso 1 1 calc R U . . .
N24 N 0.33839(15) 0.39021(15) 0.02245(19) 0.0219(9) Uani 1 1 d . . . . .
N25 N 0.38764(15) 0.47072(15) 0.24674(19) 0.0212(9) Uani 1 1 d . . . . .
N26 N 0.32913(17) 0.53316(18) 0.3070(2) 0.0325(11) Uani 1 1 d . . . . .
N27 N 0.41342(15) 0.40107(17) 0.39082(19) 0.0255(10) Uani 1 1 d . . . . .
H27 H 0.3987 0.4162 0.4184 0.031 Uiso 1 1 calc R U . . .
N28 N 0.42107(15) 0.39064(15) 0.28836(18) 0.0199(9) Uani 1 1 d . . . . .
C1 C 0.50529(19) 0.4096(2) 0.5432(2) 0.0246(11) Uani 1 1 d . . . . .
H1 H 0.4850 0.3881 0.5629 0.030 Uiso 1 1 calc R U . . .
C2 C 0.52915(19) 0.4501(2) 0.5752(2) 0.0259(11) Uani 1 1 d . . . . .
H2 H 0.5248 0.4555 0.6166 0.031 Uiso 1 1 calc R U . . .
C3 C 0.56366(18) 0.47209(19) 0.4921(2) 0.0228(11) Uani 1 1 d . . . . .
H3 H 0.5843 0.4936 0.4728 0.027 Uiso 1 1 calc R U . . .
C4 C 0.54041(17) 0.43165(18) 0.4590(2) 0.0193(10) Uani 1 1 d . . . . .
C5 C 0.54802(17) 0.41991(17) 0.3956(2) 0.0173(10) Uani 1 1 d . . . . .
C6 C 0.6273(2) 0.3435(2) 0.6949(2) 0.0307(12) Uani 1 1 d . . . . .
H6 H 0.6495 0.3714 0.6975 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6168(2) 0.3219(2) 0.7487(2) 0.0335(13) Uani 1 1 d . . . . .
H7 H 0.6326 0.3354 0.7876 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5655(2) 0.2649(2) 0.6930(2) 0.0308(12) Uani 1 1 d . . . . .
H8 H 0.5435 0.2369 0.6910 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5753(2) 0.28530(19) 0.6381(2) 0.0246(11) Uani 1 1 d . . . . .
C10 C 0.55329(19) 0.26862(19) 0.5750(2) 0.0237(11) Uani 1 1 d . . . . .
C11 C 0.3494(2) 0.1465(2) 0.5287(3) 0.0346(13) Uani 1 1 d . . . . .
H11 H 0.3352 0.1305 0.4908 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3463(2) 0.1239(2) 0.5844(3) 0.0383(14) Uani 1 1 d . . . . .
H12 H 0.3290 0.0929 0.5835 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3891(2) 0.1882(2) 0.6376(3) 0.0391(14) Uani 1 1 d . . . . .
H13 H 0.4037 0.2040 0.6754 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3919(2) 0.2118(2) 0.5828(2) 0.0268(12) Uani 1 1 d . . . . .
C15 C 0.4160(2) 0.2596(2) 0.5771(2) 0.0285(12) Uani 1 1 d . . . . .
C16 C 0.2818(2) 0.2350(2) 0.1812(2) 0.0331(13) Uani 1 1 d . . . . .
H16 H 0.2802 0.2596 0.1498 0.040 Uiso 1 1 calc R U . . .
C17 C 0.2521(3) 0.1917(3) 0.1700(3) 0.0469(17) Uani 1 1 d . . . . .
H17 H 0.2313 0.1875 0.1302 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2823(3) 0.1639(3) 0.2668(3) 0.0494(17) Uani 1 1 d . . . . .
H18 H 0.2832 0.1392 0.2978 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3128(2) 0.2059(2) 0.2802(3) 0.0325(13) Uani 1 1 d . . . . .
C20 C 0.3462(2) 0.2168(2) 0.3397(2) 0.0298(12) Uani 1 1 d . . . . .
C21 C 0.3065(2) 0.3436(2) 0.3635(2) 0.0345(14) Uani 1 1 d . . . . .
H21 H 0.3234 0.3193 0.3914 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2747(2) 0.3770(3) 0.3839(3) 0.0464(17) Uani 1 1 d . . . . .
H22 H 0.2705 0.3751 0.4258 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2575(2) 0.4130(2) 0.2891(3) 0.0370(14) Uani 1 1 d . . . . .
H23 H 0.2407 0.4375 0.2614 0.044 Uiso 1 1 calc R U . . .
C24 C 0.28947(19) 0.3794(2) 0.2680(2) 0.0267(12) Uani 1 1 d . . . . .
C25 C 0.30024(18) 0.38039(19) 0.2044(2) 0.0233(11) Uani 1 1 d . . . . .
C26 C 0.2353(3) 0.4812(2) 0.0468(3) 0.0469(16) Uani 1 1 d . . . . .
H26 H 0.2295 0.4853 0.0878 0.056 Uiso 1 1 calc R U . . .
C27 C 0.2064(3) 0.5081(3) -0.0011(3) 0.061(2) Uani 1 1 d . . . . .
H27A H 0.1802 0.5293 0.0080 0.073 Uiso 1 1 calc R U . . .
C28 C 0.2508(2) 0.4748(2) -0.0695(3) 0.0406(15) Uani 1 1 d . . . . .
H28 H 0.2576 0.4724 -0.1103 0.049 Uiso 1 1 calc R U . . .
C29 C 0.2793(2) 0.44655(19) -0.0233(3) 0.0286(12) Uani 1 1 d . . . . .
C30 C 0.31893(19) 0.40950(19) -0.0304(2) 0.0228(11) Uani 1 1 d . . . . .
C31 C 0.36089(19) 0.50831(19) 0.2168(2) 0.0262(11) Uani 1 1 d . . . . .
H31 H 0.3620 0.5142 0.1745 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3318(2) 0.5385(2) 0.2471(3) 0.0328(13) Uani 1 1 d . . . . .
H32 H 0.3126 0.5644 0.2243 0.039 Uiso 1 1 calc R U . . .
C33 C 0.35631(19) 0.49599(19) 0.3360(2) 0.0254(11) Uani 1 1 d . . . . .
H33 H 0.3560 0.4910 0.3787 0.030 Uiso 1 1 calc R U . . .
C34 C 0.38523(18) 0.46400(19) 0.3067(2) 0.0214(10) Uani 1 1 d . . . . .
C35 C 0.40855(17) 0.41710(18) 0.3337(2) 0.0189(10) Uani 1 1 d . . . . .
C36 C 0.6419(2) 0.2151(2) 0.4476(3) 0.0331(13) Uani 1 1 d . . . . .
C37 C 0.6660(3) 0.1754(3) 0.4897(4) 0.0781(18) Uani 1 1 d D U . . .
C38 C 0.6369(5) 0.1666(6) 0.5398(5) 0.081(2) Uani 0.515(8) 1 d D U P B 1
H38A H 0.6331 0.1980 0.5611 0.097 Uiso 0.515(8) 1 calc R U P B 1
H38B H 0.6554 0.1427 0.5694 0.097 Uiso 0.515(8) 1 calc R U P B 1
H38C H 0.6030 0.1533 0.5221 0.097 Uiso 0.515(8) 1 calc R U P B 1
C39 C 0.7215(4) 0.1809(6) 0.5165(6) 0.078(2) Uani 0.515(8) 1 d D U P B 1
H39A H 0.7268 0.2113 0.5414 0.093 Uiso 0.515(8) 1 calc R U P B 1
H39B H 0.7410 0.1828 0.4829 0.093 Uiso 0.515(8) 1 calc R U P B 1
H39C H 0.7330 0.1521 0.5428 0.093 Uiso 0.515(8) 1 calc R U P B 1
C40 C 0.6609(5) 0.1282(5) 0.4494(6) 0.083(2) Uani 0.515(8) 1 d D U P B 1
H40A H 0.6744 0.0997 0.4749 0.100 Uiso 0.515(8) 1 calc R U P B 1
H40B H 0.6802 0.1325 0.4159 0.100 Uiso 0.515(8) 1 calc R U P B 1
H40C H 0.6247 0.1225 0.4316 0.100 Uiso 0.515(8) 1 calc R U P B 1
C38' C 0.6388(5) 0.1301(4) 0.4992(7) 0.081(2) Uani 0.485(8) 1 d D . P B 2
H38D H 0.6608 0.1013 0.4959 0.097 Uiso 0.485(8) 1 calc R U P B 2
H38E H 0.6076 0.1277 0.4677 0.097 Uiso 0.485(8) 1 calc R U P B 2
H38F H 0.6299 0.1306 0.5405 0.097 Uiso 0.485(8) 1 calc R U P B 2
C39' C 0.7194(4) 0.1616(5) 0.4817(8) 0.078(2) Uani 0.485(8) 1 d D . P B 2
H39D H 0.7332 0.1360 0.5120 0.093 Uiso 0.485(8) 1 calc R U P B 2
H39E H 0.7414 0.1910 0.4882 0.093 Uiso 0.485(8) 1 calc R U P B 2
H39F H 0.7183 0.1488 0.4397 0.093 Uiso 0.485(8) 1 calc R U P B 2
C40' C 0.6753(6) 0.2031(5) 0.5530(6) 0.083(2) Uani 0.485(8) 1 d D U P B 2
H40D H 0.6803 0.1788 0.5868 0.100 Uiso 0.485(8) 1 calc R U P B 2
H40E H 0.6456 0.2240 0.5558 0.100 Uiso 0.485(8) 1 calc R U P B 2
H40F H 0.7059 0.2240 0.5564 0.100 Uiso 0.485(8) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O11 2.382(3) 2_655 ?
Gd1 O11 2.382(3) . ?
Gd1 O10 2.402(6) . ?
Gd1 O1 2.453(3) . ?
Gd1 O1 2.453(3) 2_655 ?
Gd1 O12 2.476(3) 2_655 ?
Gd1 O12 2.476(3) . ?
Gd1 O7 2.535(3) 2_655 ?
Gd1 O7 2.535(3) . ?
Gd1 Gd2 3.6283(2) 2_655 ?
Gd1 Gd3 3.9956(2) 2_655 ?
Gd1 H11A 2.5280 . ?
Gd1 H12A 2.5881 . ?
Gd2 O12 2.362(3) 2_655 ?
Gd2 O11 2.372(3) . ?
Gd2 O8 2.375(4) . ?
Gd2 O5 2.381(3) 2_655 ?
Gd2 O2 2.384(3) . ?
Gd2 O9 2.447(4) . ?
Gd2 O6 2.468(3) 2_655 ?
Gd2 N4 2.558(4) . ?
Gd2 O1 2.646(3) . ?
Gd3 O3 2.326(3) . ?
Gd3 O11 2.337(3) . ?
Gd3 O4 2.349(3) . ?
Gd3 N27 2.398(4) . ?
Gd3 O2 2.469(3) . ?
Gd3 O7 2.488(3) . ?
Gd3 N4 2.498(4) . ?
Gd3 N1 2.612(4) . ?
Ni1 N28 1.847(4) . ?
Ni1 N3 1.853(4) 2_655 ?
Ni1 O1 1.856(3) 2_655 ?
Ni1 N25 1.883(4) . ?
Ni2 O5 1.831(4) . ?
Ni2 N19 1.848(4) . ?
Ni2 N24 1.851(4) . ?
Ni2 N21 1.891(5) . ?
Ni3 N16 2.028(4) . ?
Ni3 O12 2.037(3) . ?
Ni3 N20 2.042(4) . ?
Ni3 N13 2.118(4) . ?
Ni3 N17 2.133(4) . ?
Ni3 O7 2.173(3) . ?
Ni4 O6 1.823(3) 2_655 ?
Ni4 N23 1.855(4) 2_655 ?
Ni4 N8 1.858(4) . ?
Ni4 N5 1.885(4) . ?
Ni5 O4 1.833(3) . ?
Ni5 N12 1.862(4) . ?
Ni5 N15 1.876(5) . ?
Ni5 N9 1.894(5) . ?
O1 N4 1.439(5) . ?
O1 Ni1 1.856(3) 2_655 ?
O2 N8 1.358(5) . ?
O3 N12 1.348(6) . ?
O4 N16 1.389(5) . ?
O5 N20 1.400(5) . ?
O5 Gd2 2.381(3) 2_655 ?
O6 N24 1.378(5) . ?
O6 Ni4 1.824(3) 2_655 ?
O6 Gd2 2.468(3) 2_655 ?
O7 N28 1.402(5) . ?
O8 C36 1.227(7) . ?
O9 C36 1.270(7) . ?
O11 H11A 0.8501 . ?
O12 Gd2 2.362(3) 2_655 ?
O12 H12A 0.8500 . ?
N1 C4 1.345(6) . ?
N1 C1 1.355(6) . ?
N2 C3 1.334(6) . ?
N2 C2 1.339(7) . ?
N3 C5 1.309(6) . ?
N3 Ni1 1.853(4) 2_655 ?
N3 H3A 0.8800 . ?
N4 C5 1.323(6) . ?
N5 C6 1.325(7) . ?
N5 C9 1.353(7) . ?
N6 C7 1.320(8) . ?
N6 C8 1.324(7) . ?
N7 C10 1.322(7) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N8 C10 1.304(6) . ?
N9 C11 1.321(7) . ?
N9 C14 1.362(7) . ?
N10 C12 1.336(8) . ?
N10 C13 1.352(8) . ?
N11 C15 1.358(7) . ?
N11 H11C 0.8800 . ?
N11 H11B 0.8800 . ?
N12 C15 1.311(6) . ?
N13 C16 1.334(7) . ?
N13 C19 1.356(7) . ?
N14 C17 1.301(9) . ?
N14 C18 1.355(8) . ?
N15 C20 1.345(7) . ?
N15 H15 0.8800 . ?
N16 C20 1.286(7) . ?
N17 C21 1.333(7) . ?
N17 C24 1.341(7) . ?
N18 C22 1.334(9) . ?
N18 C23 1.346(7) . ?
N19 C25 1.331(7) . ?
N19 H19 0.8800 . ?
N20 C25 1.302(6) . ?
N21 C26 1.328(7) . ?
N21 C29 1.363(7) . ?
N22 C27 1.318(9) . ?
N22 C28 1.344(8) . ?
N23 C30 1.325(6) . ?
N23 Ni4 1.855(4) 2_655 ?
N23 H23A 0.8800 . ?
N24 C30 1.290(6) . ?
N25 C31 1.337(6) . ?
N25 C34 1.343(6) . ?
N26 C33 1.326(7) . ?
N26 C32 1.339(7) . ?
N27 C35 1.311(6) . ?
N27 H27 0.8800 . ?
N28 C35 1.317(6) . ?
C1 C2 1.385(7) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.388(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.480(6) . ?
C6 C7 1.393(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.395(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.471(7) . ?
C11 C12 1.385(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.374(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.453(7) . ?
C16 C17 1.404(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.391(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.466(8) . ?
C21 C22 1.365(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.381(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.480(7) . ?
C26 C27 1.385(9) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.377(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.481(7) . ?
C31 C32 1.377(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.390(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.481(7) . ?
C36 C37 1.479(9) . ?
C37 C38' 1.453(9) . ?
C37 C38 1.477(9) . ?
C37 C39 1.490(9) . ?
C37 C39' 1.512(9) . ?
C37 C40 1.540(9) . ?
C37 C40' 1.557(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 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
O11 Gd1 O11 148.55(16) 2_655 . ?
O11 Gd1 O10 74.27(8) 2_655 . ?
O11 Gd1 O10 74.27(8) . . ?
O11 Gd1 O1 135.10(10) 2_655 . ?
O11 Gd1 O1 71.47(11) . . ?
O10 Gd1 O1 136.10(8) . . ?
O11 Gd1 O1 71.47(11) 2_655 2_655 ?
O11 Gd1 O1 135.10(10) . 2_655 ?
O10 Gd1 O1 136.10(8) . 2_655 ?
O1 Gd1 O1 87.80(15) . 2_655 ?
O11 Gd1 O12 99.09(11) 2_655 2_655 ?
O11 Gd1 O12 70.70(10) . 2_655 ?
O10 Gd1 O12 71.44(8) . 2_655 ?
O1 Gd1 O12 71.88(11) . 2_655 ?
O1 Gd1 O12 140.33(10) 2_655 2_655 ?
O11 Gd1 O12 70.70(10) 2_655 . ?
O11 Gd1 O12 99.09(11) . . ?
O10 Gd1 O12 71.44(8) . . ?
O1 Gd1 O12 140.33(10) . . ?
O1 Gd1 O12 71.88(11) 2_655 . ?
O12 Gd1 O12 142.88(16) 2_655 . ?
O11 Gd1 O7 66.42(10) 2_655 2_655 ?
O11 Gd1 O7 129.31(10) . 2_655 ?
O10 Gd1 O7 115.51(7) . 2_655 ?
O1 Gd1 O7 69.77(10) . 2_655 ?
O1 Gd1 O7 74.05(10) 2_655 2_655 ?
O12 Gd1 O7 67.09(10) 2_655 2_655 ?
O12 Gd1 O7 131.57(10) . 2_655 ?
O11 Gd1 O7 129.31(10) 2_655 . ?
O11 Gd1 O7 66.42(10) . . ?
O10 Gd1 O7 115.51(7) . . ?
O1 Gd1 O7 74.05(10) . . ?
O1 Gd1 O7 69.76(10) 2_655 . ?
O12 Gd1 O7 131.57(10) 2_655 . ?
O12 Gd1 O7 67.09(10) . . ?
O7 Gd1 O7 128.98(14) 2_655 . ?
O11 Gd1 Gd2 40.16(8) 2_655 2_655 ?
O11 Gd1 Gd2 139.28(8) . 2_655 ?
O10 Gd1 Gd2 89.325(6) . 2_655 ?
O1 Gd1 Gd2 134.54(8) . 2_655 ?
O1 Gd1 Gd2 46.81(8) 2_655 2_655 ?
O12 Gd1 Gd2 139.11(7) 2_655 2_655 ?
O12 Gd1 Gd2 40.23(7) . 2_655 ?
O7 Gd1 Gd2 91.41(7) 2_655 2_655 ?
O7 Gd1 Gd2 89.17(7) . 2_655 ?
O11 Gd1 Gd3 31.80(8) 2_655 2_655 ?
O11 Gd1 Gd3 162.08(8) . 2_655 ?
O10 Gd1 Gd3 100.794(6) . 2_655 ?
O1 Gd1 Gd3 103.37(7) . 2_655 ?
O1 Gd1 Gd3 59.92(7) 2_655 2_655 ?
O12 Gd1 Gd3 91.38(7) 2_655 2_655 ?
O12 Gd1 Gd3 95.46(7) . 2_655 ?
O7 Gd1 Gd3 36.88(7) 2_655 2_655 ?
O7 Gd1 Gd3 129.68(7) . 2_655 ?
Gd2 Gd1 Gd3 56.312(5) 2_655 2_655 ?
O11 Gd1 H11A 130.0 2_655 . ?
O11 Gd1 H11A 19.6 . . ?
O10 Gd1 H11A 56.5 . . ?
O1 Gd1 H11A 91.1 . . ?
O1 Gd1 H11A 140.9 2_655 . ?
O12 Gd1 H11A 74.9 2_655 . ?
O12 Gd1 H11A 84.8 . . ?
O7 Gd1 H11A 141.0 2_655 . ?
O7 Gd1 H11A 72.4 . . ?
Gd2 Gd1 H11A 124.2 2_655 . ?
Gd3 Gd1 H11A 156.1 2_655 . ?
O11 Gd1 H12A 71.5 2_655 . ?
O11 Gd1 H12A 89.3 . . ?
O10 Gd1 H12A 52.6 . . ?
O1 Gd1 H12A 150.2 . . ?
O1 Gd1 H12A 90.4 2_655 . ?
O12 Gd1 H12A 123.9 2_655 . ?
O12 Gd1 H12A 19.2 . . ?
O7 Gd1 H12A 137.8 2_655 . ?
O7 Gd1 H12A 77.4 . . ?
Gd2 Gd1 H12A 52.5 2_655 . ?
Gd3 Gd1 H12A 101.4 2_655 . ?
H11A Gd1 H12A 72.0 . . ?
O12 Gd2 O11 72.88(11) 2_655 . ?
O12 Gd2 O8 101.37(13) 2_655 . ?
O11 Gd2 O8 133.42(13) . . ?
O12 Gd2 O5 81.61(11) 2_655 2_655 ?
O11 Gd2 O5 138.88(11) . 2_655 ?
O8 Gd2 O5 82.38(14) . 2_655 ?
O12 Gd2 O2 137.24(11) 2_655 . ?
O11 Gd2 O2 67.03(11) . . ?
O8 Gd2 O2 95.63(14) . . ?
O5 Gd2 O2 139.86(11) 2_655 . ?
O12 Gd2 O9 81.69(14) 2_655 . ?
O11 Gd2 O9 80.27(13) . . ?
O8 Gd2 O9 53.37(15) . . ?
O5 Gd2 O9 127.74(13) 2_655 . ?
O2 Gd2 O9 77.63(14) . . ?
O12 Gd2 O6 152.70(11) 2_655 2_655 ?
O11 Gd2 O6 127.06(11) . 2_655 ?
O8 Gd2 O6 78.42(14) . 2_655 ?
O5 Gd2 O6 71.25(11) 2_655 2_655 ?
O2 Gd2 O6 69.12(11) . 2_655 ?
O9 Gd2 O6 117.28(14) . 2_655 ?
O12 Gd2 N4 100.87(11) 2_655 . ?
O11 Gd2 N4 67.84(12) . . ?
O8 Gd2 N4 153.37(14) . . ?
O5 Gd2 N4 86.56(12) 2_655 . ?
O2 Gd2 N4 77.54(12) . . ?
O9 Gd2 N4 145.28(14) . . ?
O6 Gd2 N4 75.09(12) 2_655 . ?
O12 Gd2 O1 70.34(10) 2_655 . ?
O11 Gd2 O1 68.25(10) . . ?
O8 Gd2 O1 154.88(13) . . ?
O5 Gd2 O1 73.07(11) 2_655 . ?
O2 Gd2 O1 106.46(10) . . ?
O9 Gd2 O1 142.58(13) . . ?
O6 Gd2 O1 98.13(11) 2_655 . ?
N4 Gd2 O1 32.06(10) . . ?
O3 Gd3 O11 131.84(13) . . ?
O3 Gd3 O4 73.53(12) . . ?
O11 Gd3 O4 83.98(12) . . ?
O3 Gd3 N27 94.01(14) . . ?
O11 Gd3 N27 132.00(12) . . ?
O4 Gd3 N27 99.46(14) . . ?
O3 Gd3 O2 81.30(13) . . ?
O11 Gd3 O2 66.18(11) . . ?
O4 Gd3 O2 108.60(12) . . ?
N27 Gd3 O2 148.72(13) . . ?
O3 Gd3 O7 143.65(12) . . ?
O11 Gd3 O7 67.86(10) . . ?
O4 Gd3 O7 80.24(11) . . ?
N27 Gd3 O7 65.71(12) . . ?
O2 Gd3 O7 131.70(10) . . ?
O3 Gd3 N4 137.80(12) . . ?
O11 Gd3 N4 69.40(12) . . ?
O4 Gd3 N4 148.02(12) . . ?
N27 Gd3 N4 86.42(13) . . ?
O2 Gd3 N4 77.16(12) . . ?
O7 Gd3 N4 73.61(11) . . ?
O3 Gd3 N1 77.45(12) . . ?
O11 Gd3 N1 123.49(12) . . ?
O4 Gd3 N1 149.43(12) . . ?
N27 Gd3 N1 73.01(13) . . ?
O2 Gd3 N1 75.79(12) . . ?
O7 Gd3 N1 120.29(11) . . ?
N4 Gd3 N1 62.34(12) . . ?
N28 Ni1 N3 175.80(18) . 2_655 ?
N28 Ni1 O1 93.39(15) . 2_655 ?
N3 Ni1 O1 84.65(15) 2_655 2_655 ?
N28 Ni1 N25 81.82(17) . . ?
N3 Ni1 N25 100.39(18) 2_655 . ?
O1 Ni1 N25 173.82(16) 2_655 . ?
O5 Ni2 N19 85.03(17) . . ?
O5 Ni2 N24 92.06(16) . . ?
N19 Ni2 N24 177.08(19) . . ?
O5 Ni2 N21 171.94(18) . . ?
N19 Ni2 N21 100.62(19) . . ?
N24 Ni2 N21 82.25(18) . . ?
N16 Ni3 O12 103.67(16) . . ?
N16 Ni3 N20 163.65(17) . . ?
O12 Ni3 N20 90.62(15) . . ?
N16 Ni3 N13 76.71(18) . . ?
O12 Ni3 N13 89.94(15) . . ?
N20 Ni3 N13 95.70(18) . . ?
N16 Ni3 N17 89.84(18) . . ?
O12 Ni3 N17 166.24(16) . . ?
N20 Ni3 N17 76.39(17) . . ?
N13 Ni3 N17 95.78(17) . . ?
N16 Ni3 O7 90.13(15) . . ?
O12 Ni3 O7 82.21(12) . . ?
N20 Ni3 O7 99.77(15) . . ?
N13 Ni3 O7 162.70(16) . . ?
N17 Ni3 O7 95.36(14) . . ?
O6 Ni4 N23 85.54(17) 2_655 2_655 ?
O6 Ni4 N8 90.06(16) 2_655 . ?
N23 Ni4 N8 175.34(18) 2_655 . ?
O6 Ni4 N5 170.62(18) 2_655 . ?
N23 Ni4 N5 101.22(19) 2_655 . ?
N8 Ni4 N5 83.33(18) . . ?
O4 Ni5 N12 90.91(17) . . ?
O4 Ni5 N15 84.11(18) . . ?
N12 Ni5 N15 171.6(2) . . ?
O4 Ni5 N9 174.12(18) . . ?
N12 Ni5 N9 84.25(19) . . ?
N15 Ni5 N9 101.1(2) . . ?
N4 O1 Ni1 112.4(2) . 2_655 ?
N4 O1 Gd1 119.8(2) . . ?
Ni1 O1 Gd1 124.47(14) 2_655 . ?
N4 O1 Gd2 70.6(2) . . ?
Ni1 O1 Gd2 124.90(15) 2_655 . ?
Gd1 O1 Gd2 90.66(11) . . ?
N8 O2 Gd2 120.9(3) . . ?
N8 O2 Gd3 125.6(3) . . ?
Gd2 O2 Gd3 96.19(11) . . ?
N12 O3 Gd3 119.0(3) . . ?
N16 O4 Ni5 114.0(3) . . ?
N16 O4 Gd3 122.4(3) . . ?
Ni5 O4 Gd3 123.35(17) . . ?
N20 O5 Ni2 113.0(3) . . ?
N20 O5 Gd2 117.6(3) . 2_655 ?
Ni2 O5 Gd2 128.85(16) . 2_655 ?
N24 O6 Ni4 111.9(3) . 2_655 ?
N24 O6 Gd2 121.4(3) . 2_655 ?
Ni4 O6 Gd2 125.31(17) 2_655 2_655 ?
N28 O7 Ni3 104.4(2) . . ?
N28 O7 Gd3 112.4(2) . . ?
Ni3 O7 Gd3 115.22(13) . . ?
N28 O7 Gd1 117.6(2) . . ?
Ni3 O7 Gd1 101.78(12) . . ?
Gd3 O7 Gd1 105.41(12) . . ?
C36 O8 Gd2 94.4(3) . . ?
C36 O9 Gd2 89.9(3) . . ?
Gd3 O11 Gd2 100.17(12) . . ?
Gd3 O11 Gd1 115.73(13) . . ?
Gd2 O11 Gd1 99.49(11) . . ?
Gd3 O11 H11A 118.3 . . ?
Gd2 O11 H11A 131.4 . . ?
Gd1 O11 H11A 89.9 . . ?
Ni3 O12 Gd2 120.92(16) . 2_655 ?
Ni3 O12 Gd1 107.98(13) . . ?
Gd2 O12 Gd1 97.15(11) 2_655 . ?
Ni3 O12 H12A 111.8 . . ?
Gd2 O12 H12A 121.9 2_655 . ?
Gd1 O12 H12A 87.9 . . ?
C4 N1 C1 117.0(4) . . ?
C4 N1 Gd3 118.4(3) . . ?
C1 N1 Gd3 124.6(3) . . ?
C3 N2 C2 116.4(4) . . ?
C5 N3 Ni1 112.1(3) . 2_655 ?
C5 N3 H3A 123.9 . . ?
Ni1 N3 H3A 123.9 2_655 . ?
C5 N4 O1 110.0(4) . . ?
C5 N4 Gd3 122.4(3) . . ?
O1 N4 Gd3 122.3(2) . . ?
C5 N4 Gd2 123.9(3) . . ?
O1 N4 Gd2 77.3(2) . . ?
Gd3 N4 Gd2 91.18(13) . . ?
C6 N5 C9 118.2(4) . . ?
C6 N5 Ni4 128.7(4) . . ?
C9 N5 Ni4 113.0(3) . . ?
C7 N6 C8 117.2(5) . . ?
C10 N7 H7A 120.0 . . ?
C10 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C10 N8 O2 116.8(4) . . ?
C10 N8 Ni4 117.2(3) . . ?
O2 N8 Ni4 125.4(3) . . ?
C11 N9 C14 117.9(5) . . ?
C11 N9 Ni5 129.6(4) . . ?
C14 N9 Ni5 112.5(4) . . ?
C12 N10 C13 115.4(5) . . ?
C15 N11 H11C 120.0 . . ?
C15 N11 H11B 120.0 . . ?
H11C N11 H11B 120.0 . . ?
C15 N12 O3 117.2(4) . . ?
C15 N12 Ni5 116.2(4) . . ?
O3 N12 Ni5 126.6(3) . . ?
C16 N13 C19 118.7(5) . . ?
C16 N13 Ni3 127.6(4) . . ?
C19 N13 Ni3 113.6(4) . . ?
C17 N14 C18 116.2(5) . . ?
C20 N15 Ni5 109.3(4) . . ?
C20 N15 H15 125.4 . . ?
Ni5 N15 H15 125.4 . . ?
C20 N16 O4 111.3(4) . . ?
C20 N16 Ni3 119.7(4) . . ?
O4 N16 Ni3 125.4(3) . . ?
C21 N17 C24 116.6(5) . . ?
C21 N17 Ni3 129.0(4) . . ?
C24 N17 Ni3 114.3(3) . . ?
C22 N18 C23 115.5(5) . . ?
C25 N19 Ni2 110.2(3) . . ?
C25 N19 H19 124.9 . . ?
Ni2 N19 H19 124.9 . . ?
C25 N20 O5 110.8(4) . . ?
C25 N20 Ni3 120.0(3) . . ?
O5 N20 Ni3 129.1(3) . . ?
C26 N21 C29 117.3(5) . . ?
C26 N21 Ni2 128.5(4) . . ?
C29 N21 Ni2 113.8(4) . . ?
C27 N22 C28 116.5(6) . . ?
C30 N23 Ni4 109.4(3) . 2_655 ?
C30 N23 H23A 125.3 . . ?
Ni4 N23 H23A 125.3 2_655 . ?
C30 N24 O6 113.2(4) . . ?
C30 N24 Ni2 119.6(3) . . ?
O6 N24 Ni2 126.2(3) . . ?
C31 N25 C34 117.7(4) . . ?
C31 N25 Ni1 127.9(3) . . ?
C34 N25 Ni1 114.0(3) . . ?
C33 N26 C32 115.4(4) . . ?
C35 N27 Gd3 116.0(3) . . ?
C35 N27 H27 122.0 . . ?
Gd3 N27 H27 122.0 . . ?
C35 N28 O7 115.3(4) . . ?
C35 N28 Ni1 119.8(3) . . ?
O7 N28 Ni1 124.9(3) . . ?
N1 C1 C2 120.7(5) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
N2 C2 C1 122.5(5) . . ?
N2 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N2 C3 C4 122.4(5) . . ?
N2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
N1 C4 C3 121.1(4) . . ?
N1 C4 C5 116.6(4) . . ?
C3 C4 C5 122.3(4) . . ?
N3 C5 N4 120.9(4) . . ?
N3 C5 C4 124.7(4) . . ?
N4 C5 C4 114.4(4) . . ?
N5 C6 C7 120.2(5) . . ?
N5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
N6 C7 C6 122.5(5) . . ?
N6 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
N6 C8 C9 121.9(5) . . ?
N6 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
N5 C9 C8 119.9(5) . . ?
N5 C9 C10 113.9(4) . . ?
C8 C9 C10 126.2(5) . . ?
N8 C10 N7 125.4(5) . . ?
N8 C10 C9 111.0(4) . . ?
N7 C10 C9 123.6(5) . . ?
N9 C11 C12 120.6(5) . . ?
N9 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
N10 C12 C11 123.2(5) . . ?
N10 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N10 C13 C14 122.4(6) . . ?
N10 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
N9 C14 C13 120.5(5) . . ?
N9 C14 C15 114.0(4) . . ?
C13 C14 C15 125.5(5) . . ?
N12 C15 N11 123.4(5) . . ?
N12 C15 C14 113.0(4) . . ?
N11 C15 C14 123.5(5) . . ?
N13 C16 C17 119.4(6) . . ?
N13 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
N14 C17 C16 123.9(6) . . ?
N14 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
N14 C18 C19 122.4(6) . . ?
N14 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
N13 C19 C18 119.5(5) . . ?
N13 C19 C20 114.9(5) . . ?
C18 C19 C20 125.6(5) . . ?
N16 C20 N15 120.8(5) . . ?
N16 C20 C19 114.2(5) . . ?
N15 C20 C19 124.9(5) . . ?
N17 C21 C22 121.5(6) . . ?
N17 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
N18 C22 C21 123.1(5) . . ?
N18 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N18 C23 C24 121.9(6) . . ?
N18 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
N17 C24 C23 121.4(5) . . ?
N17 C24 C25 115.5(4) . . ?
C23 C24 C25 123.0(5) . . ?
N20 C25 N19 120.8(5) . . ?
N20 C25 C24 113.8(5) . . ?
N19 C25 C24 125.4(5) . . ?
N21 C26 C27 120.8(6) . . ?
N21 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
N22 C27 C26 122.8(6) . . ?
N22 C27 H27A 118.6 . . ?
C26 C27 H27A 118.6 . . ?
N22 C28 C29 122.1(6) . . ?
N22 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
N21 C29 C28 120.4(5) . . ?
N21 C29 C30 112.8(5) . . ?
C28 C29 C30 126.7(5) . . ?
N24 C30 N23 120.0(5) . . ?
N24 C30 C29 110.4(4) . . ?
N23 C30 C29 129.5(5) . . ?
N25 C31 C32 120.3(5) . . ?
N25 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
N26 C32 C31 123.3(5) . . ?
N26 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
N26 C33 C34 122.9(5) . . ?
N26 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
N25 C34 C33 120.2(5) . . ?
N25 C34 C35 114.5(4) . . ?
C33 C34 C35 124.7(4) . . ?
N27 C35 N28 123.6(4) . . ?
N27 C35 C34 128.6(4) . . ?
N28 C35 C34 107.7(4) . . ?
O8 C36 O9 120.3(5) . . ?
O8 C36 C37 118.3(6) . . ?
O9 C36 C37 121.3(6) . . ?
C38' C37 C36 121.8(9) . . ?
C38 C37 C36 110.8(8) . . ?
C38 C37 C39 109.8(6) . . ?
C36 C37 C39 117.2(8) . . ?
C38' C37 C39' 108.3(7) . . ?
C36 C37 C39' 114.3(8) . . ?
C38 C37 C40 107.1(6) . . ?
C36 C37 C40 104.7(8) . . ?
C39 C37 C40 106.5(6) . . ?
C38' C37 C40' 105.9(6) . . ?
C36 C37 C40' 101.0(8) . . ?
C39' C37 C40' 103.1(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 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
N12 Ni5 O4 N16 -169.2(3) . . . . ?
N15 Ni5 O4 N16 4.1(3) . . . . ?
N12 Ni5 O4 Gd3 17.0(2) . . . . ?
N15 Ni5 O4 Gd3 -169.8(3) . . . . ?
N19 Ni2 O5 N20 -3.6(3) . . . . ?
N24 Ni2 O5 N20 176.6(3) . . . . ?
N19 Ni2 O5 Gd2 -174.9(2) . . . 2_655 ?
N24 Ni2 O5 Gd2 5.4(2) . . . 2_655 ?
Ni1 O1 N4 C5 1.1(4) 2_655 . . . ?
Gd1 O1 N4 C5 -159.0(3) . . . . ?
Gd2 O1 N4 C5 121.8(3) . . . . ?
Ni1 O1 N4 Gd3 156.00(17) 2_655 . . . ?
Gd1 O1 N4 Gd3 -4.0(4) . . . . ?
Gd2 O1 N4 Gd3 -83.3(2) . . . . ?
Ni1 O1 N4 Gd2 -120.74(18) 2_655 . . . ?
Gd1 O1 N4 Gd2 79.2(2) . . . . ?
N23 Ni4 N5 C6 4.4(5) 2_655 . . . ?
N8 Ni4 N5 C6 -174.6(5) . . . . ?
N23 Ni4 N5 C9 -172.8(3) 2_655 . . . ?
N8 Ni4 N5 C9 8.2(4) . . . . ?
Gd2 O2 N8 C10 -139.1(4) . . . . ?
Gd3 O2 N8 C10 95.2(4) . . . . ?
Gd2 O2 N8 Ni4 31.9(5) . . . . ?
Gd3 O2 N8 Ni4 -93.8(4) . . . . ?
O6 Ni4 N8 C10 161.0(4) 2_655 . . . ?
N5 Ni4 N8 C10 -12.3(4) . . . . ?
O6 Ni4 N8 O2 -9.9(4) 2_655 . . . ?
N5 Ni4 N8 O2 176.7(4) . . . . ?
N12 Ni5 N9 C11 -177.7(5) . . . . ?
N15 Ni5 N9 C11 8.9(6) . . . . ?
N12 Ni5 N9 C14 0.0(4) . . . . ?
N15 Ni5 N9 C14 -173.5(4) . . . . ?
Gd3 O3 N12 C15 159.8(4) . . . . ?
Gd3 O3 N12 Ni5 -22.3(5) . . . . ?
O4 Ni5 N12 C15 -178.5(4) . . . . ?
N9 Ni5 N12 C15 -1.8(4) . . . . ?
O4 Ni5 N12 O3 3.7(4) . . . . ?
N9 Ni5 N12 O3 -179.7(4) . . . . ?
O4 Ni5 N15 C20 -6.4(4) . . . . ?
N9 Ni5 N15 C20 176.4(4) . . . . ?
Ni5 O4 N16 C20 -0.7(5) . . . . ?
Gd3 O4 N16 C20 173.2(4) . . . . ?
Ni5 O4 N16 Ni3 157.5(2) . . . . ?
Gd3 O4 N16 Ni3 -28.5(5) . . . . ?
O5 Ni2 N19 C25 2.9(3) . . . . ?
N21 Ni2 N19 C25 177.1(3) . . . . ?
Ni2 O5 N20 C25 3.6(5) . . . . ?
Gd2 O5 N20 C25 175.9(3) 2_655 . . . ?
Ni2 O5 N20 Ni3 -176.4(2) . . . . ?
Gd2 O5 N20 Ni3 -4.1(5) 2_655 . . . ?
N19 Ni2 N21 C26 1.3(6) . . . . ?
N24 Ni2 N21 C26 -179.2(6) . . . . ?
N19 Ni2 N21 C29 -172.0(4) . . . . ?
N24 Ni2 N21 C29 7.5(4) . . . . ?
Ni4 O6 N24 C30 -0.4(5) 2_655 . . . ?
Gd2 O6 N24 C30 -167.4(3) 2_655 . . . ?
Ni4 O6 N24 Ni2 167.8(2) 2_655 . . . ?
Gd2 O6 N24 Ni2 0.8(5) 2_655 . . . ?
O5 Ni2 N24 C30 164.1(4) . . . . ?
N21 Ni2 N24 C30 -10.1(4) . . . . ?
O5 Ni2 N24 O6 -3.4(4) . . . . ?
N21 Ni2 N24 O6 -177.7(4) . . . . ?
N28 Ni1 N25 C31 -163.9(4) . . . . ?
N3 Ni1 N25 C31 19.7(4) 2_655 . . . ?
N28 Ni1 N25 C34 9.0(3) . . . . ?
N3 Ni1 N25 C34 -167.4(3) 2_655 . . . ?
Ni3 O7 N28 C35 100.3(4) . . . . ?
Gd3 O7 N28 C35 -25.2(4) . . . . ?
Gd1 O7 N28 C35 -147.8(3) . . . . ?
Ni3 O7 N28 Ni1 -82.2(3) . . . . ?
Gd3 O7 N28 Ni1 152.3(2) . . . . ?
Gd1 O7 N28 Ni1 29.6(4) . . . . ?
O1 Ni1 N28 C35 169.4(4) 2_655 . . . ?
N25 Ni1 N28 C35 -14.5(4) . . . . ?
O1 Ni1 N28 O7 -7.9(3) 2_655 . . . ?
N25 Ni1 N28 O7 168.2(4) . . . . ?
C4 N1 C1 C2 0.9(7) . . . . ?
Gd3 N1 C1 C2 -177.0(3) . . . . ?
C3 N2 C2 C1 -1.0(7) . . . . ?
N1 C1 C2 N2 0.2(8) . . . . ?
C2 N2 C3 C4 0.6(7) . . . . ?
C1 N1 C4 C3 -1.2(7) . . . . ?
Gd3 N1 C4 C3 176.8(3) . . . . ?
C1 N1 C4 C5 177.2(4) . . . . ?
Gd3 N1 C4 C5 -4.8(5) . . . . ?
N2 C3 C4 N1 0.5(7) . . . . ?
N2 C3 C4 C5 -177.8(4) . . . . ?
Ni1 N3 C5 N4 -1.8(6) 2_655 . . . ?
Ni1 N3 C5 C4 175.5(3) 2_655 . . . ?
O1 N4 C5 N3 0.5(6) . . . . ?
Gd3 N4 C5 N3 -154.4(3) . . . . ?
Gd2 N4 C5 N3 88.4(5) . . . . ?
O1 N4 C5 C4 -177.0(3) . . . . ?
Gd3 N4 C5 C4 28.0(5) . . . . ?
Gd2 N4 C5 C4 -89.1(4) . . . . ?
N1 C4 C5 N3 168.6(4) . . . . ?
C3 C4 C5 N3 -13.0(7) . . . . ?
N1 C4 C5 N4 -14.0(6) . . . . ?
C3 C4 C5 N4 164.4(4) . . . . ?
C9 N5 C6 C7 -0.5(8) . . . . ?
Ni4 N5 C6 C7 -177.5(4) . . . . ?
C8 N6 C7 C6 1.5(8) . . . . ?
N5 C6 C7 N6 -0.8(9) . . . . ?
C7 N6 C8 C9 -1.0(8) . . . . ?
C6 N5 C9 C8 0.9(7) . . . . ?
Ni4 N5 C9 C8 178.4(4) . . . . ?
C6 N5 C9 C10 178.8(5) . . . . ?
Ni4 N5 C9 C10 -3.6(5) . . . . ?
N6 C8 C9 N5 -0.2(8) . . . . ?
N6 C8 C9 C10 -177.8(5) . . . . ?
O2 N8 C10 N7 4.7(7) . . . . ?
Ni4 N8 C10 N7 -167.0(4) . . . . ?
O2 N8 C10 C9 -175.3(4) . . . . ?
Ni4 N8 C10 C9 12.9(5) . . . . ?
N5 C9 C10 N8 -5.7(6) . . . . ?
C8 C9 C10 N8 172.1(5) . . . . ?
N5 C9 C10 N7 174.2(5) . . . . ?
C8 C9 C10 N7 -8.0(8) . . . . ?
C14 N9 C11 C12 0.4(8) . . . . ?
Ni5 N9 C11 C12 177.9(4) . . . . ?
C13 N10 C12 C11 1.8(9) . . . . ?
N9 C11 C12 N10 -1.8(10) . . . . ?
C12 N10 C13 C14 -0.6(9) . . . . ?
C11 N9 C14 C13 0.8(8) . . . . ?
Ni5 N9 C14 C13 -177.2(4) . . . . ?
C11 N9 C14 C15 179.6(5) . . . . ?
Ni5 N9 C14 C15 1.7(6) . . . . ?
N10 C13 C14 N9 -0.7(9) . . . . ?
N10 C13 C14 C15 -179.4(6) . . . . ?
O3 N12 C15 N11 -1.4(8) . . . . ?
Ni5 N12 C15 N11 -179.5(4) . . . . ?
O3 N12 C15 C14 -178.8(4) . . . . ?
Ni5 N12 C15 C14 3.1(6) . . . . ?
N9 C14 C15 N12 -3.1(7) . . . . ?
C13 C14 C15 N12 175.7(6) . . . . ?
N9 C14 C15 N11 179.5(5) . . . . ?
C13 C14 C15 N11 -1.7(9) . . . . ?
C19 N13 C16 C17 -0.9(8) . . . . ?
Ni3 N13 C16 C17 174.8(4) . . . . ?
C18 N14 C17 C16 -1.1(11) . . . . ?
N13 C16 C17 N14 1.3(10) . . . . ?
C17 N14 C18 C19 0.5(11) . . . . ?
C16 N13 C19 C18 0.3(8) . . . . ?
Ni3 N13 C19 C18 -175.9(5) . . . . ?
C16 N13 C19 C20 -178.4(5) . . . . ?
Ni3 N13 C19 C20 5.3(6) . . . . ?
N14 C18 C19 N13 -0.1(10) . . . . ?
N14 C18 C19 C20 178.5(6) . . . . ?
O4 N16 C20 N15 -5.2(8) . . . . ?
Ni3 N16 C20 N15 -164.9(4) . . . . ?
O4 N16 C20 C19 170.7(4) . . . . ?
Ni3 N16 C20 C19 11.1(7) . . . . ?
Ni5 N15 C20 N16 8.3(7) . . . . ?
Ni5 N15 C20 C19 -167.1(5) . . . . ?
N13 C19 C20 N16 -10.6(8) . . . . ?
C18 C19 C20 N16 170.8(6) . . . . ?
N13 C19 C20 N15 165.2(6) . . . . ?
C18 C19 C20 N15 -13.5(10) . . . . ?
C24 N17 C21 C22 -0.2(8) . . . . ?
Ni3 N17 C21 C22 176.0(4) . . . . ?
C23 N18 C22 C21 -0.7(10) . . . . ?
N17 C21 C22 N18 0.4(10) . . . . ?
C22 N18 C23 C24 0.8(9) . . . . ?
C21 N17 C24 C23 0.3(7) . . . . ?
Ni3 N17 C24 C23 -176.4(4) . . . . ?
C21 N17 C24 C25 178.1(5) . . . . ?
Ni3 N17 C24 C25 1.4(5) . . . . ?
N18 C23 C24 N17 -0.6(9) . . . . ?
N18 C23 C24 C25 -178.2(5) . . . . ?
O5 N20 C25 N19 -1.3(6) . . . . ?
Ni3 N20 C25 N19 178.8(3) . . . . ?
O5 N20 C25 C24 -178.8(4) . . . . ?
Ni3 N20 C25 C24 1.3(6) . . . . ?
Ni2 N19 C25 N20 -1.6(6) . . . . ?
Ni2 N19 C25 C24 175.6(4) . . . . ?
N17 C24 C25 N20 -1.7(6) . . . . ?
C23 C24 C25 N20 176.0(5) . . . . ?
N17 C24 C25 N19 -179.1(5) . . . . ?
C23 C24 C25 N19 -1.3(8) . . . . ?
C29 N21 C26 C27 2.5(9) . . . . ?
Ni2 N21 C26 C27 -170.6(5) . . . . ?
C28 N22 C27 C26 0.7(12) . . . . ?
N21 C26 C27 N22 -2.6(12) . . . . ?
C27 N22 C28 C29 1.0(10) . . . . ?
C26 N21 C29 C28 -0.9(8) . . . . ?
Ni2 N21 C29 C28 173.2(4) . . . . ?
C26 N21 C29 C30 -178.6(5) . . . . ?
Ni2 N21 C29 C30 -4.4(6) . . . . ?
N22 C28 C29 N21 -0.9(9) . . . . ?
N22 C28 C29 C30 176.4(6) . . . . ?
O6 N24 C30 N23 0.9(6) . . . . ?
Ni2 N24 C30 N23 -168.2(4) . . . . ?
O6 N24 C30 C29 178.9(4) . . . . ?
Ni2 N24 C30 C29 9.8(6) . . . . ?
Ni4 N23 C30 N24 -0.9(6) 2_655 . . . ?
Ni4 N23 C30 C29 -178.5(4) 2_655 . . . ?
N21 C29 C30 N24 -3.1(6) . . . . ?
C28 C29 C30 N24 179.4(5) . . . . ?
N21 C29 C30 N23 174.7(5) . . . . ?
C28 C29 C30 N23 -2.8(9) . . . . ?
C34 N25 C31 C32 -0.5(7) . . . . ?
Ni1 N25 C31 C32 172.2(4) . . . . ?
C33 N26 C32 C31 -0.7(8) . . . . ?
N25 C31 C32 N26 1.4(8) . . . . ?
C32 N26 C33 C34 -0.8(8) . . . . ?
C31 N25 C34 C33 -1.0(7) . . . . ?
Ni1 N25 C34 C33 -174.7(4) . . . . ?
C31 N25 C34 C35 170.3(4) . . . . ?
Ni1 N25 C34 C35 -3.4(5) . . . . ?
N26 C33 C34 N25 1.8(8) . . . . ?
N26 C33 C34 C35 -168.6(5) . . . . ?
Gd3 N27 C35 N28 14.1(6) . . . . ?
Gd3 N27 C35 C34 -171.3(4) . . . . ?
O7 N28 C35 N27 8.5(7) . . . . ?
Ni1 N28 C35 N27 -169.1(4) . . . . ?
O7 N28 C35 C34 -167.1(4) . . . . ?
Ni1 N28 C35 C34 15.3(5) . . . . ?
N25 C34 C35 N27 177.7(5) . . . . ?
C33 C34 C35 N27 -11.4(8) . . . . ?
N25 C34 C35 N28 -7.0(6) . . . . ?
C33 C34 C35 N28 163.8(5) . . . . ?
Gd2 O8 C36 O9 14.4(6) . . . . ?
Gd2 O8 C36 C37 -165.2(5) . . . . ?
Gd2 O9 C36 O8 -13.9(6) . . . . ?
Gd2 O9 C36 C37 165.7(5) . . . . ?
O8 C36 C37 C38' 173.6(8) . . . . ?
O9 C36 C37 C38' -6.0(10) . . . . ?
O8 C36 C37 C38 113.6(8) . . . . ?
O9 C36 C37 C38 -66.0(9) . . . . ?
O8 C36 C37 C39 -13.5(9) . . . . ?
O9 C36 C37 C39 166.9(7) . . . . ?
O8 C36 C37 C39' -53.1(9) . . . . ?
O9 C36 C37 C39' 127.3(8) . . . . ?
O8 C36 C37 C40 -131.2(7) . . . . ?
O9 C36 C37 C40 49.2(8) . . . . ?
O8 C36 C37 C40' 56.9(8) . . . . ?
O9 C36 C37 C40' -122.8(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C33 H33 N2 0.95 2.62 3.111(6) 112.6 5_666
C21 H21 N16 0.95 2.64 3.143(8) 113.4 .
C21 H21 O4 0.95 2.47 3.217(7) 135.6 .
C12 H12 N22 0.95 2.62 3.559(8) 168.3 4_545
C6 H6 N26 0.95 2.64 3.518(8) 154.7 5_666
C1 H1 O3 0.95 2.48 3.100(6) 122.7 .
N23 H23A N26 0.88 2.35 3.122(6) 146.0 6_565
N11 H11B N6 0.88 2.13 2.950(6) 154.0 2_656
O12 H12A O10 0.85 2.22 2.849(5) 131.1 .
O11 H11A O10 0.85 2.34 2.888(5) 122.9 .
C33 H33 N2 0.95 2.62 3.111(6) 112.6 5_666
C21 H21 N16 0.95 2.64 3.143(8) 113.4 .
C21 H21 O4 0.95 2.47 3.217(7) 135.6 .
C12 H12 N22 0.95 2.62 3.559(8) 168.3 4_545
C6 H6 N26 0.95 2.64 3.518(8) 154.7 5_666
C1 H1 O3 0.95 2.48 3.100(6) 122.7 .
N23 H23A N26 0.88 2.35 3.122(6) 146.0 6_565
N11 H11B N6 0.88 2.13 2.950(6) 154.0 2_656
O12 H12A O10 0.85 2.22 2.849(5) 131.1 .
O11 H11A O10 0.85 2.34 2.888(5) 122.9 .
O11 H11A O10 0.85 2.34 2.888(5) 122.9 .
O12 H12A O10 0.85 2.22 2.849(5) 131.1 .
N11 H11B N6 0.88 2.13 2.950(6) 154.0 2_656
N23 H23A N26 0.88 2.35 3.122(6) 146.0 6_565
C1 H1 O3 0.95 2.48 3.100(6) 122.7 .
C6 H6 N26 0.95 2.64 3.518(8) 154.7 5_666
C12 H12 N22 0.95 2.62 3.559(8) 168.3 4_545
C21 H21 O4 0.95 2.47 3.217(7) 135.6 .
C21 H21 N16 0.95 2.64 3.143(8) 113.4 .
C33 H33 N2 0.95 2.62 3.111(6) 112.6 5_666
O11 H11A O10 0.85 2.34 2.888(5) 122.9 .
O12 H12A O10 0.85 2.22 2.849(5) 131.1 .
N11 H11B N6 0.88 2.13 2.950(6) 154.0 2_656
N23 H23A N26 0.88 2.35 3.122(6) 146.0 6_565
C1 H1 O3 0.95 2.48 3.100(6) 122.7 .
C6 H6 N26 0.95 2.64 3.518(8) 154.7 5_666
C12 H12 N22 0.95 2.62 3.559(8) 168.3 4_545
C21 H21 O4 0.95 2.47 3.217(7) 135.6 .
C21 H21 N16 0.95 2.64 3.143(8) 113.4 .
C33 H33 N2 0.95 2.62 3.111(6) 112.6 5_666

_refine_diff_density_max         1.688
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.129

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1462853'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H112 Gd5 N63 Ni8 O39'
_chemical_formula_weight         3980.37

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   34.454(5)
_cell_length_b                   13.9258(19)
_cell_length_c                   28.157(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.218(2)
_cell_angle_gamma                90
_cell_volume                     13036(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9194
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_F_000             7844
_exptl_transmission_factor_min   0.553
_exptl_transmission_factor_max   0.586
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.734
_shelx_estimated_absorpt_T_min   0.553
_shelx_estimated_absorpt_T_max   0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34795
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.225
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             11392
_reflns_number_gt                9249
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
  
The unit cell contains 12 nitrate ions, 16 acetoniteile molecules 
and 24 mathanol molecules which have been treated as a diffuse 
contribution to the overall scattering without specific atom 
 positions by SQUEEZE/PLATON. 
  
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0564P)²+267.4775P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11392
_refine_ls_number_parameters     773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 54.7 25.9
2 0.229 0.735 -0.015 3405.3 1044.8
3 0.500 0.500 0.000 54.8 25.9
4 0.000 0.000 0.500 54.8 26.0
5 0.500 0.500 0.500 54.8 26.0
_platon_squeeze_details          
; ? 
;


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 0.0000 0.62529(3) 0.2500 0.01550(13) Uani 1 2 d S T P . .
Gd2 Gd 0.07805(2) 0.49407(3) 0.37270(2) 0.02203(12) Uani 1 1 d . . . . .
Gd3 Gd 0.11469(2) 0.67554(3) 0.28967(2) 0.02119(11) Uani 1 1 d . . . . .
Ni1 Ni -0.00418(3) 0.84208(6) 0.32848(3) 0.0200(2) Uani 1 1 d . . . . .
Ni2 Ni 0.07177(3) 0.72173(7) 0.42797(4) 0.0251(2) Uani 1 1 d . . . . .
Ni3 Ni 0.04941(3) 0.57546(7) 0.16213(3) 0.0207(2) Uani 1 1 d . . . . .
Ni4 Ni 0.17703(4) 0.48229(9) 0.25654(4) 0.0364(3) Uani 1 1 d . . . . .
O1 O 0.02472(15) 0.7586(3) 0.30182(18) 0.0193(11) Uani 1 1 d . . . . .
O2 O -0.05446(16) 0.6832(3) 0.28206(18) 0.0201(11) Uani 1 1 d . . . . .
O3 O -0.04113(17) 0.6336(4) 0.11409(18) 0.0236(12) Uani 1 1 d . . . . .
O4 O 0.13121(17) 0.5527(4) 0.2398(2) 0.0256(12) Uani 1 1 d . . . . .
O5 O 0.1838(2) 0.6491(5) 0.3177(3) 0.0463(18) Uani 1 1 d . . . . .
O6 O 0.12061(18) 0.6261(4) 0.3739(2) 0.0268(13) Uani 1 1 d . . . . .
O7 O -0.01731(16) 0.4996(3) 0.29872(19) 0.0217(12) Uani 1 1 d . . . . .
O8 O 0.06488(16) 0.5634(4) 0.29337(18) 0.0203(11) Uani 1 1 d . . . . .
H8 H 0.0696 0.5095 0.2721 0.024 Uiso 1 1 calc R U . . .
O9 O 0.1252(2) 0.4824(5) 0.4541(2) 0.0412(16) Uani 1 1 d . . . . .
O10 O 0.0623(2) 0.4815(4) 0.4564(2) 0.0380(15) Uani 1 1 d . . . . .
O11 O 0.1380(2) 0.4100(5) 0.3639(3) 0.0496(18) Uani 1 1 d . . . . .
O12 O 0.0867(2) 0.3720(4) 0.3047(2) 0.0397(16) Uani 1 1 d . . . . .
N1 N 0.1417(2) 0.8355(5) 0.3360(2) 0.0274(16) Uani 1 1 d . . . . .
N2 N 0.1661(3) 1.0076(6) 0.3851(4) 0.051(2) Uani 1 1 d . . . . .
N3 N 0.0655(2) 0.7816(5) 0.3115(2) 0.0242(15) Uani 1 1 d . . . . .
N4 N 0.0436(2) 0.9081(5) 0.3499(2) 0.0248(15) Uani 1 1 d . . . . .
H4A H 0.0405 0.9733 0.3353 0.037 Uiso 1 1 d R U . . .
N5 N -0.0392(2) 0.9228(5) 0.3509(2) 0.0281(16) Uani 1 1 d . . . . .
N6 N -0.0978(3) 1.0337(7) 0.3744(4) 0.058(3) Uani 1 1 d . . . . .
N7 N -0.05124(19) 0.7728(4) 0.3045(2) 0.0216(14) Uani 1 1 d . . . . .
N8 N -0.1205(2) 0.7883(5) 0.2734(3) 0.0290(16) Uani 1 1 d . . . . .
H8' H -0.1365 0.8444 0.2577 0.043 Uiso 1 1 d R U . . .
N9 N 0.0540(2) 0.4561(5) 0.1191(2) 0.0266(16) Uani 1 1 d . . . . .
N10 N 0.0660(3) 0.2843(6) 0.0750(3) 0.044(2) Uani 1 1 d . . . . .
N11 N 0.1022(2) 0.5175(5) 0.1993(2) 0.0266(16) Uani 1 1 d . . . . .
N12 N 0.1508(3) 0.4038(6) 0.2055(3) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.1671 0.3990 0.1814 0.064 Uiso 1 1 d R U . . .
N13 N 0.0751(2) 0.6644(5) 0.1190(2) 0.0287(16) Uani 1 1 d . . . . .
N14 N 0.1006(3) 0.7837(7) 0.0537(3) 0.054(3) Uani 1 1 d . . . . .
N15 N -0.0001(2) 0.6335(4) 0.1137(2) 0.0230(15) Uani 1 1 d . . . . .
N16 N -0.0245(2) 0.7522(5) 0.0574(2) 0.0281(16) Uani 1 1 d . . . . .
H16A H -0.0300 0.7962 0.0331 0.042 Uiso 1 1 d R U . . .
N17 N 0.2260(3) 0.4161(7) 0.2781(3) 0.051(2) Uani 1 1 d . . . . .
N18 N 0.3016(3) 0.3394(9) 0.3195(5) 0.087(4) Uani 1 1 d . . . . .
N19 N 0.2006(2) 0.5669(6) 0.3072(3) 0.0394(19) Uani 1 1 d . . . . .
N20 N 0.2551(3) 0.5969(9) 0.3739(4) 0.074(4) Uani 1 1 d . . . . .
H20A H 0.2441 0.6498 0.3815 0.089 Uiso 1 1 calc R U . . .
H20B H 0.2789 0.5785 0.3918 0.089 Uiso 1 1 calc R U . . .
N21 N 0.1074(3) 0.8041(6) 0.4711(3) 0.043(2) Uani 1 1 d . . . . .
N22 N 0.1681(4) 0.9146(10) 0.5318(5) 0.097(5) Uani 1 1 d . . . . .
N23 N 0.1183(2) 0.6879(5) 0.4111(2) 0.0288(16) Uani 1 1 d . . . . .
N24 N 0.1881(3) 0.7017(6) 0.4295(3) 0.046(2) Uani 1 1 d . . . . .
H24A H 0.1900 0.6610 0.4062 0.056 Uiso 1 1 calc R U . . .
H24B H 0.2100 0.7284 0.4482 0.056 Uiso 1 1 calc R U . . .
N25 N 0.0607(2) 0.3214(5) 0.3897(2) 0.0296(17) Uani 1 1 d . . . . .
N26 N 0.0466(3) 0.1274(5) 0.3928(3) 0.0381(19) Uani 1 1 d . . . . .
N27 N 0.0105(2) 0.4394(4) 0.3300(2) 0.0203(14) Uani 1 1 d . . . . .
N28 N -0.0321(2) 0.3138(5) 0.2921(2) 0.0289(16) Uani 1 1 d . . . . .
H28A H -0.0488 0.3529 0.2722 0.035 Uiso 1 1 calc R U . . .
H28B H -0.0367 0.2516 0.2907 0.035 Uiso 1 1 calc R U . . .
C1 C 0.1799(3) 0.8650(7) 0.3462(4) 0.040(2) Uani 1 1 d . . . . .
H1 H 0.1993 0.8263 0.3367 0.048 Uiso 1 1 calc R U . . .
C2 C 0.1917(3) 0.9511(7) 0.3702(4) 0.049(3) Uani 1 1 d . . . . .
H2 H 0.2190 0.9705 0.3761 0.058 Uiso 1 1 calc R U . . .
C3 C 0.1279(3) 0.9779(6) 0.3741(4) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.1089 1.0170 0.3841 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1143(2) 0.8940(5) 0.3491(3) 0.0224(17) Uani 1 1 d . . . . .
C5 C 0.0734(3) 0.8624(5) 0.3366(3) 0.0254(18) Uani 1 1 d . . . . .
C6 C -0.0592(4) 1.0493(8) 0.3940(4) 0.051(3) Uani 1 1 d . . . . .
H6 H -0.0517 1.1000 0.4172 0.061 Uiso 1 1 calc R U . . .
C7 C -0.0294(3) 0.9967(6) 0.3829(3) 0.035(2) Uani 1 1 d . . . . .
H7 H -0.0020 1.0119 0.3976 0.042 Uiso 1 1 calc R U . . .
C8 C -0.1070(3) 0.9583(7) 0.3427(4) 0.047(3) Uani 1 1 d . . . . .
H8A H -0.1344 0.9422 0.3289 0.056 Uiso 1 1 calc R U . . .
C9 C -0.0784(3) 0.9060(6) 0.3303(3) 0.029(2) Uani 1 1 d . . . . .
C10 C -0.0853(3) 0.8181(6) 0.2996(3) 0.0269(19) Uani 1 1 d . . . . .
C11 C 0.1135(3) 0.6766(7) 0.1217(3) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.1331 0.6441 0.1466 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1261(3) 0.7356(9) 0.0890(4) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.1541 0.7418 0.0920 0.067 Uiso 1 1 calc R U . . .
C13 C 0.0616(3) 0.7706(7) 0.0512(3) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.0421 0.8024 0.0258 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0484(3) 0.7133(6) 0.0837(3) 0.028(2) Uani 1 1 d . . . . .
C15 C 0.0057(3) 0.7003(6) 0.0834(3) 0.0270(19) Uani 1 1 d . . . . .
C16 C 0.0352(3) 0.3407(7) 0.0555(4) 0.041(2) Uani 1 1 d . . . . .
H16 H 0.0169 0.3226 0.0252 0.050 Uiso 1 1 calc R U . . .
C17 C 0.0288(3) 0.4259(6) 0.0781(3) 0.031(2) Uani 1 1 d . . . . .
H17 H 0.0057 0.4633 0.0636 0.037 Uiso 1 1 calc R U . . .
C18 C 0.0923(3) 0.3156(7) 0.1157(4) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.1156 0.2783 0.1297 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0864(3) 0.4020(6) 0.1381(3) 0.029(2) Uani 1 1 d . . . . .
C20 C 0.1149(3) 0.4391(6) 0.1829(3) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.2769(4) 0.3013(11) 0.2794(6) 0.083(5) Uani 1 1 d . . . . .
H21 H 0.2856 0.2478 0.2640 0.099 Uiso 1 1 calc R U . . .
C22 C 0.2385(4) 0.3388(8) 0.2598(5) 0.061(3) Uani 1 1 d . . . . .
H22 H 0.2209 0.3077 0.2325 0.073 Uiso 1 1 calc R U . . .
C23 C 0.2883(3) 0.4167(10) 0.3386(5) 0.067(4) Uani 1 1 d . . . . .
H23 H 0.3053 0.4455 0.3672 0.081 Uiso 1 1 calc R U . . .
C24 C 0.2509(3) 0.4563(9) 0.3185(4) 0.054(3) Uani 1 1 d . . . . .
C25 C 0.2355(3) 0.5439(9) 0.3349(4) 0.053(3) Uani 1 1 d . . . . .
C26 C 0.1300(5) 0.9243(13) 0.5307(6) 0.104(7) Uani 1 1 d . . . . .
H26 H 0.1232 0.9708 0.5518 0.125 Uiso 1 1 calc R U . . .
C27 C 0.0994(4) 0.8714(9) 0.5010(5) 0.075(4) Uani 1 1 d . . . . .
H27 H 0.0723 0.8828 0.5017 0.090 Uiso 1 1 calc R U . . .
C28 C 0.1757(4) 0.8479(9) 0.5025(4) 0.064(4) Uani 1 1 d . . . . .
H28 H 0.2028 0.8367 0.5022 0.077 Uiso 1 1 calc R U . . .
C29 C 0.1459(3) 0.7939(7) 0.4725(3) 0.041(2) Uani 1 1 d . . . . .
C30 C 0.1519(3) 0.7230(6) 0.4364(3) 0.034(2) Uani 1 1 d . . . . .
C31 C 0.0847(3) 0.2660(6) 0.4221(3) 0.034(2) Uani 1 1 d . . . . .
H31 H 0.1079 0.2928 0.4441 0.041 Uiso 1 1 calc R U . . .
C32 C 0.0769(3) 0.1688(6) 0.4248(3) 0.034(2) Uani 1 1 d . . . . .
H32 H 0.0937 0.1313 0.4502 0.040 Uiso 1 1 calc R U . . .
C33 C 0.0220(3) 0.1850(6) 0.3597(3) 0.0283(19) Uani 1 1 d . . . . .
H33 H -0.0004 0.1575 0.3365 0.034 Uiso 1 1 calc R U . . .
C34 C 0.0283(3) 0.2828(5) 0.3585(3) 0.0226(17) Uani 1 1 d . . . . .
C35 C 0.0004(3) 0.3489(5) 0.3245(3) 0.0211(17) Uani 1 1 d . . . . .
C36 C 0.0985(3) 0.4845(6) 0.4784(3) 0.037(2) Uani 1 1 d . . . . .
C37 C 0.1111(4) 0.4930(9) 0.5315(4) 0.058(3) Uani 1 1 d . . . . .
H37A H 0.1195 0.5592 0.5405 0.087 Uiso 1 1 calc R U . . .
H37B H 0.1337 0.4494 0.5447 0.087 Uiso 1 1 calc R U . . .
H37C H 0.0886 0.4763 0.5452 0.087 Uiso 1 1 calc R U . . .
C38 C 0.1218(3) 0.3574(6) 0.3276(4) 0.036(2) Uani 1 1 d . . . . .
C39 C 0.1449(4) 0.2739(9) 0.3144(5) 0.065(3) Uani 1 1 d . . . . .
H39A H 0.1388 0.2156 0.3307 0.097 Uiso 1 1 calc R U . . .
H39B H 0.1738 0.2873 0.3254 0.097 Uiso 1 1 calc R U . . .
H39C H 0.1370 0.2645 0.2787 0.097 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
Gd1 O1 2.377(5) 2 ?
Gd1 O1 2.377(5) . ?
Gd1 O7 2.393(5) 2 ?
Gd1 O7 2.393(5) . ?
Gd1 O8 2.408(5) 2 ?
Gd1 O8 2.408(5) . ?
Gd1 O2 2.424(5) . ?
Gd1 O2 2.424(5) 2 ?
Gd1 Ni3 3.4222(10) 2 ?
Gd1 Gd3 3.8776(7) 2 ?
Gd2 O6 2.346(6) . ?
Gd2 O8 2.365(5) . ?
Gd2 O3 2.405(5) 2 ?
Gd2 O9 2.441(6) . ?
Gd2 O11 2.442(7) . ?
Gd2 N27 2.443(7) . ?
Gd2 N25 2.553(7) . ?
Gd2 O10 2.560(6) . ?
Gd2 O12 2.636(6) . ?
Gd3 O5 2.334(7) . ?
Gd3 O8 2.343(5) . ?
Gd3 O4 2.374(5) . ?
Gd3 N8 2.419(7) 2 ?
Gd3 O6 2.427(6) . ?
Gd3 N3 2.446(7) . ?
Gd3 O2 2.489(5) 2 ?
Gd3 N1 2.625(7) . ?
Ni1 O1 1.816(5) . ?
Ni1 N4 1.844(7) . ?
Ni1 N7 1.855(7) . ?
Ni1 N5 1.876(7) . ?
Ni2 N16 1.832(7) 2 ?
Ni2 O3 1.835(5) 2 ?
Ni2 N23 1.848(8) . ?
Ni2 N21 1.876(8) . ?
Ni3 N11 2.015(7) . ?
Ni3 O7 2.047(5) 2 ?
Ni3 N15 2.050(7) . ?
Ni3 N9 2.087(6) . ?
Ni3 N13 2.088(7) . ?
Ni3 O2 2.147(5) 2 ?
Ni4 O4 1.813(6) . ?
Ni4 N12 1.843(8) . ?
Ni4 N19 1.864(8) . ?
Ni4 N17 1.879(9) . ?
O1 N3 1.395(8) . ?
O2 N7 1.390(8) . ?
O2 Ni3 2.147(5) 2 ?
O2 Gd3 2.490(5) 2 ?
O3 N15 1.416(9) . ?
O3 Ni2 1.835(5) 2 ?
O3 Gd2 2.405(5) 2 ?
O4 N11 1.393(8) . ?
O5 N19 1.350(10) . ?
O6 N23 1.374(8) . ?
O7 N27 1.399(8) . ?
O7 Ni3 2.048(5) 2 ?
O8 H8 1.0000 . ?
O9 C36 1.283(13) . ?
O10 C36 1.238(12) . ?
O11 C38 1.263(11) . ?
O12 C38 1.227(11) . ?
N1 C1 1.335(12) . ?
N1 C4 1.368(11) . ?
N2 C2 1.330(14) . ?
N2 C3 1.336(13) . ?
N3 C5 1.319(10) . ?
N4 C5 1.340(11) . ?
N4 H4A 0.9900 . ?
N5 C9 1.345(12) . ?
N5 C7 1.351(11) . ?
N6 C6 1.318(15) . ?
N6 C8 1.360(13) . ?
N7 C10 1.308(10) . ?
N8 C10 1.310(11) . ?
N8 Gd3 2.419(7) 2 ?
N8 H8' 0.9900 . ?
N9 C17 1.317(11) . ?
N9 C19 1.338(11) . ?
N10 C16 1.318(13) . ?
N10 C18 1.334(13) . ?
N11 C20 1.305(11) . ?
N12 C20 1.328(12) . ?
N12 H12A 0.9900 . ?
N13 C11 1.315(12) . ?
N13 C14 1.349(11) . ?
N14 C12 1.321(15) . ?
N14 C13 1.341(13) . ?
N15 C15 1.312(10) . ?
N16 C15 1.320(11) . ?
N16 Ni2 1.832(7) 2 ?
N16 H16A 0.9002 . ?
N17 C22 1.314(14) . ?
N17 C24 1.351(14) . ?
N18 C21 1.331(17) . ?
N18 C23 1.337(17) . ?
N19 C25 1.291(13) . ?
N20 C25 1.349(13) . ?
N20 H20A 0.8800 . ?
N20 H20B 0.8800 . ?
N21 C29 1.322(13) . ?
N21 C27 1.337(13) . ?
N22 C26 1.311(18) . ?
N22 C28 1.314(16) . ?
N23 C30 1.287(11) . ?
N24 C30 1.345(13) . ?
N24 H24A 0.8800 . ?
N24 H24B 0.8800 . ?
N25 C31 1.310(11) . ?
N25 C34 1.338(11) . ?
N26 C32 1.319(12) . ?
N26 C33 1.348(11) . ?
N27 C35 1.307(10) . ?
N28 C35 1.336(11) . ?
N28 H28A 0.8800 . ?
N28 H28B 0.8800 . ?
C1 C2 1.383(13) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.380(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.431(12) . ?
C6 C7 1.363(14) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.342(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.481(11) . ?
C11 C12 1.385(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.379(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.481(13) . ?
C16 C17 1.391(13) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.398(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.474(12) . ?
C21 C22 1.395(17) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.379(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.452(15) . ?
C26 C27 1.377(17) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.373(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.471(13) . ?
C31 C32 1.385(13) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.382(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.485(11) . ?
C36 C37 1.449(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.510(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
O1 Gd1 O1 77.3(2) 2 . ?
O1 Gd1 O7 108.81(17) 2 2 ?
O1 Gd1 O7 145.07(18) . 2 ?
O1 Gd1 O7 145.07(18) 2 . ?
O1 Gd1 O7 108.80(17) . . ?
O7 Gd1 O7 86.1(2) 2 . ?
O1 Gd1 O8 80.40(17) 2 2 ?
O1 Gd1 O8 136.58(17) . 2 ?
O7 Gd1 O8 77.61(18) 2 2 ?
O7 Gd1 O8 72.00(17) . 2 ?
O1 Gd1 O8 136.58(17) 2 . ?
O1 Gd1 O8 80.39(17) . . ?
O7 Gd1 O8 72.00(17) 2 . ?
O7 Gd1 O8 77.61(18) . . ?
O8 Gd1 O8 138.0(2) 2 . ?
O1 Gd1 O2 77.35(17) 2 . ?
O1 Gd1 O2 72.48(17) . . ?
O7 Gd1 O2 142.23(17) 2 . ?
O7 Gd1 O2 72.31(17) . . ?
O8 Gd1 O2 66.53(17) 2 . ?
O8 Gd1 O2 129.54(17) . . ?
O1 Gd1 O2 72.49(17) 2 2 ?
O1 Gd1 O2 77.35(17) . 2 ?
O7 Gd1 O2 72.31(17) 2 2 ?
O7 Gd1 O2 142.23(17) . 2 ?
O8 Gd1 O2 129.54(17) 2 2 ?
O8 Gd1 O2 66.53(17) . 2 ?
O2 Gd1 O2 141.1(2) . 2 ?
O1 Gd1 Ni3 115.86(13) 2 2 ?
O1 Gd1 Ni3 83.15(12) . 2 ?
O7 Gd1 Ni3 120.81(12) 2 2 ?
O7 Gd1 Ni3 36.03(12) . 2 ?
O8 Gd1 Ni3 73.87(12) 2 2 ?
O8 Gd1 Ni3 97.61(12) . 2 ?
O2 Gd1 Ni3 38.53(12) . 2 ?
O2 Gd1 Ni3 156.53(12) 2 2 ?
O1 Gd1 Gd3 60.55(12) 2 2 ?
O1 Gd1 Gd3 102.10(12) . 2 ?
O7 Gd1 Gd3 110.81(13) 2 2 ?
O7 Gd1 Gd3 84.75(13) . 2 ?
O8 Gd1 Gd3 34.75(12) 2 2 ?
O8 Gd1 Gd3 161.97(12) . 2 ?
O2 Gd1 Gd3 38.49(12) . 2 ?
O2 Gd1 Gd3 131.50(12) 2 2 ?
Ni3 Gd1 Gd3 65.302(19) 2 2 ?
O6 Gd2 O8 70.03(18) . . ?
O6 Gd2 O3 73.63(19) . 2 ?
O8 Gd2 O3 80.69(17) . 2 ?
O6 Gd2 O9 77.2(2) . . ?
O8 Gd2 O9 146.0(2) . . ?
O3 Gd2 O9 99.0(2) 2 . ?
O6 Gd2 O11 80.5(2) . . ?
O8 Gd2 O11 93.3(2) . . ?
O3 Gd2 O11 154.0(2) 2 . ?
O9 Gd2 O11 72.0(2) . . ?
O6 Gd2 N27 139.7(2) . . ?
O8 Gd2 N27 74.99(19) . . ?
O3 Gd2 N27 81.58(19) 2 . ?
O9 Gd2 N27 138.9(2) . . ?
O11 Gd2 N27 121.5(2) . . ?
O6 Gd2 N25 155.7(2) . . ?
O8 Gd2 N25 124.41(19) . . ?
O3 Gd2 N25 124.9(2) 2 . ?
O9 Gd2 N25 83.8(2) . . ?
O11 Gd2 N25 79.3(3) . . ?
N27 Gd2 N25 63.8(2) . . ?
O6 Gd2 O10 108.82(19) . . ?
O8 Gd2 O10 149.66(19) . . ?
O3 Gd2 O10 70.38(19) 2 . ?
O9 Gd2 O10 51.7(2) . . ?
O11 Gd2 O10 116.7(2) . . ?
N27 Gd2 O10 91.5(2) . . ?
N25 Gd2 O10 69.3(2) . . ?
O6 Gd2 O12 109.0(2) . . ?
O8 Gd2 O12 66.87(18) . . ?
O3 Gd2 O12 143.05(19) 2 . ?
O9 Gd2 O12 117.7(2) . . ?
O11 Gd2 O12 50.0(2) . . ?
N27 Gd2 O12 73.6(2) . . ?
N25 Gd2 O12 66.8(2) . . ?
O10 Gd2 O12 135.8(2) . . ?
O5 Gd3 O8 125.1(2) . . ?
O5 Gd3 O4 72.8(2) . . ?
O8 Gd3 O4 80.68(18) . . ?
O5 Gd3 N8 94.4(3) . 2 ?
O8 Gd3 N8 132.0(2) . 2 ?
O4 Gd3 N8 87.4(2) . 2 ?
O5 Gd3 O6 79.0(2) . . ?
O8 Gd3 O6 69.02(18) . . ?
O4 Gd3 O6 113.69(18) . . ?
N8 Gd3 O6 154.2(2) 2 . ?
O5 Gd3 N3 136.4(2) . . ?
O8 Gd3 N3 80.0(2) . . ?
O4 Gd3 N3 150.8(2) . . ?
N8 Gd3 N3 89.4(2) 2 . ?
O6 Gd3 N3 79.1(2) . . ?
O5 Gd3 O2 147.2(2) . 2 ?
O8 Gd3 O2 66.45(17) . 2 ?
O4 Gd3 O2 80.18(17) . 2 ?
N8 Gd3 O2 65.7(2) 2 2 ?
O6 Gd3 O2 130.05(18) . 2 ?
N3 Gd3 O2 72.09(19) . 2 ?
O5 Gd3 N1 76.6(2) . . ?
O8 Gd3 N1 135.4(2) . . ?
O4 Gd3 N1 142.8(2) . . ?
N8 Gd3 N1 74.2(2) 2 . ?
O6 Gd3 N1 80.03(19) . . ?
N3 Gd3 N1 62.7(2) . . ?
O2 Gd3 N1 118.56(19) 2 . ?
O1 Ni1 N4 85.1(3) . . ?
O1 Ni1 N7 92.2(2) . . ?
N4 Ni1 N7 177.1(3) . . ?
O1 Ni1 N5 173.5(3) . . ?
N4 Ni1 N5 100.9(3) . . ?
N7 Ni1 N5 81.7(3) . . ?
N16 Ni2 O3 84.6(3) 2 2 ?
N16 Ni2 N23 177.7(3) 2 . ?
O3 Ni2 N23 93.1(3) 2 . ?
N16 Ni2 N21 100.5(3) 2 . ?
O3 Ni2 N21 174.4(3) 2 . ?
N23 Ni2 N21 81.8(3) . . ?
N11 Ni3 O7 93.2(3) . 2 ?
N11 Ni3 N15 169.8(3) . . ?
O7 Ni3 N15 95.1(2) 2 . ?
N11 Ni3 N9 77.7(3) . . ?
O7 Ni3 N9 92.1(2) 2 . ?
N15 Ni3 N9 96.0(3) . . ?
N11 Ni3 N13 94.4(3) . . ?
O7 Ni3 N13 172.2(3) 2 . ?
N15 Ni3 N13 77.6(3) . . ?
N9 Ni3 N13 91.5(3) . . ?
N11 Ni3 O2 90.6(2) . 2 ?
O7 Ni3 O2 85.3(2) 2 2 ?
N15 Ni3 O2 96.0(2) . 2 ?
N9 Ni3 O2 167.9(2) . 2 ?
N13 Ni3 O2 92.6(2) . 2 ?
O4 Ni4 N12 84.5(3) . . ?
O4 Ni4 N19 91.8(3) . . ?
N12 Ni4 N19 176.2(3) . . ?
O4 Ni4 N17 175.4(3) . . ?
N12 Ni4 N17 100.2(4) . . ?
N19 Ni4 N17 83.6(4) . . ?
N3 O1 Ni1 113.9(4) . . ?
N3 O1 Gd1 118.6(4) . . ?
Ni1 O1 Gd1 127.3(3) . . ?
N7 O2 Ni3 108.3(4) . 2 ?
N7 O2 Gd1 119.4(4) . . ?
Ni3 O2 Gd1 96.8(2) 2 . ?
N7 O2 Gd3 110.9(4) . 2 ?
Ni3 O2 Gd3 117.0(2) 2 2 ?
Gd1 O2 Gd3 104.21(18) . 2 ?
N15 O3 Ni2 113.7(4) . 2 ?
N15 O3 Gd2 124.7(4) . 2 ?
Ni2 O3 Gd2 113.7(3) 2 2 ?
N11 O4 Ni4 114.2(4) . . ?
N11 O4 Gd3 120.4(4) . . ?
Ni4 O4 Gd3 124.3(3) . . ?
N19 O5 Gd3 121.2(5) . . ?
N23 O6 Gd2 110.0(4) . . ?
N23 O6 Gd3 124.1(4) . . ?
Gd2 O6 Gd3 108.4(2) . . ?
N27 O7 Ni3 110.3(4) . 2 ?
N27 O7 Gd1 124.6(4) . . ?
Ni3 O7 Gd1 100.53(19) 2 . ?
Gd3 O8 Gd2 110.7(2) . . ?
Gd3 O8 Gd1 109.4(2) . . ?
Gd2 O8 Gd1 123.2(2) . . ?
Gd3 O8 H8 103.8 . . ?
Gd2 O8 H8 103.8 . . ?
Gd1 O8 H8 103.8 . . ?
C36 O9 Gd2 96.1(5) . . ?
C36 O10 Gd2 91.7(6) . . ?
C38 O11 Gd2 98.9(6) . . ?
C38 O12 Gd2 90.5(5) . . ?
C1 N1 C4 117.9(7) . . ?
C1 N1 Gd3 124.7(6) . . ?
C4 N1 Gd3 117.4(5) . . ?
C2 N2 C3 115.9(8) . . ?
C5 N3 O1 110.8(6) . . ?
C5 N3 Gd3 126.2(6) . . ?
O1 N3 Gd3 122.8(4) . . ?
C5 N4 Ni1 110.8(5) . . ?
C5 N4 H4A 109.2 . . ?
Ni1 N4 H4A 109.3 . . ?
C9 N5 C7 117.9(8) . . ?
C9 N5 Ni1 114.4(5) . . ?
C7 N5 Ni1 127.6(7) . . ?
C6 N6 C8 115.9(9) . . ?
C10 N7 O2 115.0(7) . . ?
C10 N7 Ni1 117.5(6) . . ?
O2 N7 Ni1 126.2(5) . . ?
C10 N8 Gd3 112.0(5) . 2 ?
C10 N8 H8' 109.0 . . ?
Gd3 N8 H8' 109.1 2 . ?
C17 N9 C19 117.3(7) . . ?
C17 N9 Ni3 129.1(6) . . ?
C19 N9 Ni3 113.5(5) . . ?
C16 N10 C18 117.1(8) . . ?
C20 N11 O4 110.5(7) . . ?
C20 N11 Ni3 119.4(6) . . ?
O4 N11 Ni3 129.8(5) . . ?
C20 N12 Ni4 111.0(6) . . ?
C20 N12 H12A 108.7 . . ?
Ni4 N12 H12A 109.0 . . ?
C11 N13 C14 117.3(8) . . ?
C11 N13 Ni3 128.1(7) . . ?
C14 N13 Ni3 114.5(6) . . ?
C12 N14 C13 115.5(9) . . ?
C15 N15 O3 109.0(7) . . ?
C15 N15 Ni3 118.0(6) . . ?
O3 N15 Ni3 130.8(4) . . ?
C15 N16 Ni2 111.4(5) . 2 ?
C15 N16 H16A 140.6 . . ?
Ni2 N16 H16A 107.8 2 . ?
C22 N17 C24 118.0(10) . . ?
C22 N17 Ni4 129.3(8) . . ?
C24 N17 Ni4 112.7(7) . . ?
C21 N18 C23 116.9(12) . . ?
C25 N19 O5 117.6(8) . . ?
C25 N19 Ni4 117.0(7) . . ?
O5 N19 Ni4 125.3(6) . . ?
C25 N20 H20A 120.0 . . ?
C25 N20 H20B 120.0 . . ?
H20A N20 H20B 120.0 . . ?
C29 N21 C27 115.5(10) . . ?
C29 N21 Ni2 115.7(6) . . ?
C27 N21 Ni2 128.8(9) . . ?
C26 N22 C28 115.0(11) . . ?
C30 N23 O6 115.8(8) . . ?
C30 N23 Ni2 118.5(6) . . ?
O6 N23 Ni2 125.7(5) . . ?
C30 N24 H24A 120.0 . . ?
C30 N24 H24B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
C31 N25 C34 119.0(7) . . ?
C31 N25 Gd2 123.3(6) . . ?
C34 N25 Gd2 116.8(5) . . ?
C32 N26 C33 116.9(7) . . ?
C35 N27 O7 112.7(6) . . ?
C35 N27 Gd2 123.3(5) . . ?
O7 N27 Gd2 122.0(4) . . ?
C35 N28 H28A 120.0 . . ?
C35 N28 H28B 120.0 . . ?
H28A N28 H28B 120.0 . . ?
N1 C1 C2 121.2(10) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
N2 C2 C1 122.2(9) . . ?
N2 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
N2 C3 C4 124.2(9) . . ?
N2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
N1 C4 C3 118.4(8) . . ?
N1 C4 C5 117.1(7) . . ?
C3 C4 C5 124.5(8) . . ?
N3 C5 N4 119.3(8) . . ?
N3 C5 C4 116.5(8) . . ?
N4 C5 C4 124.2(7) . . ?
N6 C6 C7 123.7(10) . . ?
N6 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
N5 C7 C6 119.3(10) . . ?
N5 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 N6 122.0(11) . . ?
C9 C8 H8A 119.0 . . ?
N6 C8 H8A 119.0 . . ?
C8 C9 N5 121.0(8) . . ?
C8 C9 C10 125.8(9) . . ?
N5 C9 C10 112.6(7) . . ?
N7 C10 N8 125.4(8) . . ?
N7 C10 C9 109.6(8) . . ?
N8 C10 C9 124.9(8) . . ?
N13 C11 C12 121.6(10) . . ?
N13 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
N14 C12 C11 122.6(10) . . ?
N14 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N14 C13 C14 122.9(10) . . ?
N14 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
N13 C14 C13 120.1(9) . . ?
N13 C14 C15 115.3(7) . . ?
C13 C14 C15 124.6(8) . . ?
N15 C15 N16 121.2(8) . . ?
N15 C15 C14 113.8(8) . . ?
N16 C15 C14 124.9(7) . . ?
N10 C16 C17 121.5(9) . . ?
N10 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
N9 C17 C16 121.9(9) . . ?
N9 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
N10 C18 C19 121.4(10) . . ?
N10 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
N9 C19 C18 120.6(8) . . ?
N9 C19 C20 116.3(7) . . ?
C18 C19 C20 123.0(9) . . ?
N11 C20 N12 119.8(8) . . ?
N11 C20 C19 112.8(8) . . ?
N12 C20 C19 127.4(8) . . ?
N18 C21 C22 120.9(13) . . ?
N18 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
N17 C22 C21 121.7(12) . . ?
N17 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
N18 C23 C24 122.6(12) . . ?
N18 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
N17 C24 C23 119.8(11) . . ?
N17 C24 C25 114.3(9) . . ?
C23 C24 C25 125.7(11) . . ?
N19 C25 N20 123.0(10) . . ?
N19 C25 C24 112.1(9) . . ?
N20 C25 C24 124.9(10) . . ?
N22 C26 C27 124.2(12) . . ?
N22 C26 H26 117.9 . . ?
C27 C26 H26 117.9 . . ?
N21 C27 C26 120.3(13) . . ?
N21 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
N22 C28 C29 122.2(13) . . ?
N22 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
N21 C29 C28 122.8(10) . . ?
N21 C29 C30 112.0(8) . . ?
C28 C29 C30 125.1(10) . . ?
N23 C30 N24 124.8(8) . . ?
N23 C30 C29 111.5(9) . . ?
N24 C30 C29 123.6(8) . . ?
N25 C31 C32 121.2(9) . . ?
N25 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
N26 C32 C31 121.3(8) . . ?
N26 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
N26 C33 C34 122.0(8) . . ?
N26 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
N25 C34 C33 119.3(7) . . ?
N25 C34 C35 117.5(7) . . ?
C33 C34 C35 123.2(8) . . ?
N27 C35 N28 125.7(7) . . ?
N27 C35 C34 114.4(7) . . ?
N28 C35 C34 119.9(7) . . ?
O10 C36 O9 120.1(8) . . ?
O10 C36 C37 120.6(11) . . ?
O9 C36 C37 119.3(9) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O12 C38 O11 119.6(8) . . ?
O12 C38 C39 120.6(9) . . ?
O11 C38 C39 119.7(9) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
N4 Ni1 O1 N3 2.2(5) . . . . ?
N7 Ni1 O1 N3 -178.9(5) . . . . ?
N4 Ni1 O1 Gd1 -173.8(4) . . . . ?
N7 Ni1 O1 Gd1 5.1(3) . . . . ?
N12 Ni4 O4 N11 -2.0(5) . . . . ?
N19 Ni4 O4 N11 177.9(5) . . . . ?
N12 Ni4 O4 Gd3 166.2(4) . . . . ?
N19 Ni4 O4 Gd3 -13.9(4) . . . . ?
Ni1 O1 N3 C5 -2.6(7) . . . . ?
Gd1 O1 N3 C5 173.7(5) . . . . ?
Ni1 O1 N3 Gd3 172.7(3) . . . . ?
Gd1 O1 N3 Gd3 -11.0(6) . . . . ?
O1 Ni1 N4 C5 -1.3(5) . . . . ?
N5 Ni1 N4 C5 -178.9(5) . . . . ?
N4 Ni1 N5 C9 164.2(6) . . . . ?
N7 Ni1 N5 C9 -14.6(6) . . . . ?
N4 Ni1 N5 C7 -12.6(8) . . . . ?
N7 Ni1 N5 C7 168.7(7) . . . . ?
Ni3 O2 N7 C10 -102.0(6) 2 . . . ?
Gd1 O2 N7 C10 148.8(5) . . . . ?
Gd3 O2 N7 C10 27.6(7) 2 . . . ?
Ni3 O2 N7 Ni1 91.2(5) 2 . . . ?
Gd1 O2 N7 Ni1 -18.0(7) . . . . ?
Gd3 O2 N7 Ni1 -139.1(4) 2 . . . ?
O1 Ni1 N7 C10 -158.1(6) . . . . ?
N5 Ni1 N7 C10 19.7(6) . . . . ?
O1 Ni1 N7 O2 8.4(6) . . . . ?
N5 Ni1 N7 O2 -173.9(6) . . . . ?
Ni4 O4 N11 C20 1.0(8) . . . . ?
Gd3 O4 N11 C20 -167.7(6) . . . . ?
Ni4 O4 N11 Ni3 -173.0(4) . . . . ?
Gd3 O4 N11 Ni3 18.3(8) . . . . ?
O4 Ni4 N12 C20 2.5(7) . . . . ?
N17 Ni4 N12 C20 -177.9(7) . . . . ?
Ni2 O3 N15 C15 1.7(7) 2 . . . ?
Gd2 O3 N15 C15 148.8(5) 2 . . . ?
Ni2 O3 N15 Ni3 164.5(4) 2 . . . ?
Gd2 O3 N15 Ni3 -48.5(7) 2 . . . ?
N12 Ni4 N17 C22 3.5(12) . . . . ?
N19 Ni4 N17 C22 -176.4(12) . . . . ?
N12 Ni4 N17 C24 -176.2(9) . . . . ?
N19 Ni4 N17 C24 3.8(9) . . . . ?
Gd3 O5 N19 C25 -159.6(8) . . . . ?
Gd3 O5 N19 Ni4 19.3(10) . . . . ?
O4 Ni4 N19 C25 175.5(9) . . . . ?
N17 Ni4 N19 C25 -4.2(9) . . . . ?
O4 Ni4 N19 O5 -3.4(8) . . . . ?
N17 Ni4 N19 O5 177.0(8) . . . . ?
N16 Ni2 N21 C29 174.6(7) 2 . . . ?
N23 Ni2 N21 C29 -5.7(7) . . . . ?
N16 Ni2 N21 C27 -4.8(11) 2 . . . ?
N23 Ni2 N21 C27 174.9(11) . . . . ?
Gd2 O6 N23 C30 137.7(6) . . . . ?
Gd3 O6 N23 C30 -91.6(8) . . . . ?
Gd2 O6 N23 Ni2 -41.0(7) . . . . ?
Gd3 O6 N23 Ni2 89.7(6) . . . . ?
O3 Ni2 N23 C30 -171.2(7) 2 . . . ?
N21 Ni2 N23 C30 6.5(7) . . . . ?
O3 Ni2 N23 O6 7.5(6) 2 . . . ?
N21 Ni2 N23 O6 -174.8(7) . . . . ?
Ni3 O7 N27 C35 107.8(6) 2 . . . ?
Gd1 O7 N27 C35 -132.8(5) . . . . ?
Ni3 O7 N27 Gd2 -87.8(5) 2 . . . ?
Gd1 O7 N27 Gd2 31.6(6) . . . . ?
C4 N1 C1 C2 1.4(14) . . . . ?
Gd3 N1 C1 C2 179.0(8) . . . . ?
C3 N2 C2 C1 -2.2(16) . . . . ?
N1 C1 C2 N2 1.3(17) . . . . ?
C2 N2 C3 C4 0.5(15) . . . . ?
C1 N1 C4 C3 -3.1(12) . . . . ?
Gd3 N1 C4 C3 179.2(6) . . . . ?
C1 N1 C4 C5 178.1(8) . . . . ?
Gd3 N1 C4 C5 0.4(9) . . . . ?
N2 C3 C4 N1 2.2(14) . . . . ?
N2 C3 C4 C5 -179.1(9) . . . . ?
O1 N3 C5 N4 1.6(10) . . . . ?
Gd3 N3 C5 N4 -173.5(5) . . . . ?
O1 N3 C5 C4 179.7(6) . . . . ?
Gd3 N3 C5 C4 4.7(10) . . . . ?
Ni1 N4 C5 N3 0.1(9) . . . . ?
Ni1 N4 C5 C4 -177.9(6) . . . . ?
N1 C4 C5 N3 -3.0(11) . . . . ?
C3 C4 C5 N3 178.3(8) . . . . ?
N1 C4 C5 N4 175.1(7) . . . . ?
C3 C4 C5 N4 -3.7(13) . . . . ?
C8 N6 C6 C7 2.1(17) . . . . ?
C9 N5 C7 C6 1.7(12) . . . . ?
Ni1 N5 C7 C6 178.4(7) . . . . ?
N6 C6 C7 N5 -1.5(16) . . . . ?
C6 N6 C8 C9 -3.2(16) . . . . ?
N6 C8 C9 N5 3.7(15) . . . . ?
N6 C8 C9 C10 174.4(9) . . . . ?
C7 N5 C9 C8 -2.8(12) . . . . ?
Ni1 N5 C9 C8 -179.9(7) . . . . ?
C7 N5 C9 C10 -174.7(7) . . . . ?
Ni1 N5 C9 C10 8.2(9) . . . . ?
O2 N7 C10 N8 -4.3(11) . . . . ?
Ni1 N7 C10 N8 163.6(6) . . . . ?
O2 N7 C10 C9 172.7(6) . . . . ?
Ni1 N7 C10 C9 -19.4(8) . . . . ?
Gd3 N8 C10 N7 -22.4(10) 2 . . . ?
Gd3 N8 C10 C9 161.1(6) 2 . . . ?
C8 C9 C10 N7 -164.7(9) . . . . ?
N5 C9 C10 N7 6.7(10) . . . . ?
C8 C9 C10 N8 12.3(14) . . . . ?
N5 C9 C10 N8 -176.3(7) . . . . ?
C14 N13 C11 C12 -1.2(13) . . . . ?
Ni3 N13 C11 C12 177.3(7) . . . . ?
C13 N14 C12 C11 -0.8(16) . . . . ?
N13 C11 C12 N14 0.7(16) . . . . ?
C12 N14 C13 C14 1.7(15) . . . . ?
C11 N13 C14 C13 2.0(12) . . . . ?
Ni3 N13 C14 C13 -176.7(6) . . . . ?
C11 N13 C14 C15 -177.7(7) . . . . ?
Ni3 N13 C14 C15 3.6(9) . . . . ?
N14 C13 C14 N13 -2.4(14) . . . . ?
N14 C13 C14 C15 177.3(8) . . . . ?
O3 N15 C15 N16 -2.9(9) . . . . ?
Ni3 N15 C15 N16 -168.2(5) . . . . ?
O3 N15 C15 C14 174.3(6) . . . . ?
Ni3 N15 C15 C14 9.1(8) . . . . ?
Ni2 N16 C15 N15 2.7(9) 2 . . . ?
Ni2 N16 C15 C14 -174.2(6) 2 . . . ?
N13 C14 C15 N15 -8.2(10) . . . . ?
C13 C14 C15 N15 172.1(8) . . . . ?
N13 C14 C15 N16 168.9(7) . . . . ?
C13 C14 C15 N16 -10.8(13) . . . . ?
C18 N10 C16 C17 -4.4(15) . . . . ?
C19 N9 C17 C16 0.7(13) . . . . ?
Ni3 N9 C17 C16 -175.7(7) . . . . ?
N10 C16 C17 N9 2.5(15) . . . . ?
C16 N10 C18 C19 3.2(15) . . . . ?
C17 N9 C19 C18 -1.8(12) . . . . ?
Ni3 N9 C19 C18 175.1(7) . . . . ?
C17 N9 C19 C20 177.8(8) . . . . ?
Ni3 N9 C19 C20 -5.2(9) . . . . ?
N10 C18 C19 N9 -0.2(15) . . . . ?
N10 C18 C19 C20 -179.8(9) . . . . ?
O4 N11 C20 N12 1.1(12) . . . . ?
Ni3 N11 C20 N12 175.8(7) . . . . ?
O4 N11 C20 C19 -176.4(7) . . . . ?
Ni3 N11 C20 C19 -1.7(10) . . . . ?
Ni4 N12 C20 N11 -2.7(12) . . . . ?
Ni4 N12 C20 C19 174.4(7) . . . . ?
N9 C19 C20 N11 4.6(11) . . . . ?
C18 C19 C20 N11 -175.8(9) . . . . ?
N9 C19 C20 N12 -172.7(9) . . . . ?
C18 C19 C20 N12 7.0(15) . . . . ?
C23 N18 C21 C22 -2(2) . . . . ?
C24 N17 C22 C21 -3(2) . . . . ?
Ni4 N17 C22 C21 177.1(11) . . . . ?
N18 C21 C22 N17 4(2) . . . . ?
C21 N18 C23 C24 0(2) . . . . ?
C22 N17 C24 C23 0.9(18) . . . . ?
Ni4 N17 C24 C23 -179.3(10) . . . . ?
C22 N17 C24 C25 177.2(11) . . . . ?
Ni4 N17 C24 C25 -3.1(14) . . . . ?
N18 C23 C24 N17 1(2) . . . . ?
N18 C23 C24 C25 -175.2(14) . . . . ?
O5 N19 C25 N20 1.6(18) . . . . ?
Ni4 N19 C25 N20 -177.3(10) . . . . ?
O5 N19 C25 C24 -177.6(9) . . . . ?
Ni4 N19 C25 C24 3.4(14) . . . . ?
N17 C24 C25 N19 -0.2(16) . . . . ?
C23 C24 C25 N19 175.8(13) . . . . ?
N17 C24 C25 N20 -179.4(12) . . . . ?
C23 C24 C25 N20 -3(2) . . . . ?
C28 N22 C26 C27 -1(3) . . . . ?
C29 N21 C27 C26 0(2) . . . . ?
Ni2 N21 C27 C26 179.1(12) . . . . ?
N22 C26 C27 N21 1(3) . . . . ?
C26 N22 C28 C29 1(2) . . . . ?
C27 N21 C29 C28 0.3(16) . . . . ?
Ni2 N21 C29 C28 -179.2(9) . . . . ?
C27 N21 C29 C30 -176.4(10) . . . . ?
Ni2 N21 C29 C30 4.1(11) . . . . ?
N22 C28 C29 N21 -1(2) . . . . ?
N22 C28 C29 C30 175.5(12) . . . . ?
O6 N23 C30 N24 -1.6(13) . . . . ?
Ni2 N23 C30 N24 177.3(7) . . . . ?
O6 N23 C30 C29 175.4(7) . . . . ?
Ni2 N23 C30 C29 -5.8(10) . . . . ?
N21 C29 C30 N23 0.9(12) . . . . ?
C28 C29 C30 N23 -175.7(10) . . . . ?
N21 C29 C30 N24 177.9(9) . . . . ?
C28 C29 C30 N24 1.3(16) . . . . ?
C34 N25 C31 C32 -0.6(13) . . . . ?
Gd2 N25 C31 C32 -169.9(7) . . . . ?
C33 N26 C32 C31 -4.6(14) . . . . ?
N25 C31 C32 N26 4.6(15) . . . . ?
C32 N26 C33 C34 0.9(14) . . . . ?
C31 N25 C34 C33 -3.0(12) . . . . ?
Gd2 N25 C34 C33 167.0(6) . . . . ?
C31 N25 C34 C35 176.3(8) . . . . ?
Gd2 N25 C34 C35 -13.7(9) . . . . ?
N26 C33 C34 N25 2.9(13) . . . . ?
N26 C33 C34 C35 -176.4(8) . . . . ?
O7 N27 C35 N28 1.5(11) . . . . ?
Gd2 N27 C35 N28 -162.6(6) . . . . ?
O7 N27 C35 C34 -177.5(6) . . . . ?
Gd2 N27 C35 C34 18.3(9) . . . . ?
N25 C34 C35 N27 -1.9(10) . . . . ?
C33 C34 C35 N27 177.4(8) . . . . ?
N25 C34 C35 N28 179.1(7) . . . . ?
C33 C34 C35 N28 -1.7(12) . . . . ?
Gd2 O10 C36 O9 -6.6(8) . . . . ?
Gd2 O10 C36 C37 171.7(8) . . . . ?
Gd2 O9 C36 O10 6.9(9) . . . . ?
Gd2 O9 C36 C37 -171.3(8) . . . . ?
Gd2 O12 C38 O11 -9.8(10) . . . . ?
Gd2 O12 C38 C39 166.8(9) . . . . ?
Gd2 O11 C38 O12 10.7(11) . . . . ?
Gd2 O11 C38 C39 -165.9(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C26 H26 N6 0.95 2.46 3.203(16) 135.5 5_576
C17 H17 O10 0.95 2.28 3.131(12) 149.4 2
C16 H16 N16 0.95 2.62 3.360(11) 134.6 5_565
C11 H11 N11 0.95 2.70 3.207(12) 114.4 .
C8 H8A N18 0.95 2.58 3.466(17) 154.7 3_455
C7 H7 N26 0.95 2.35 3.139(13) 140.3 1_565
C6 H6 N10 0.95 2.63 3.411(13) 139.4 2_565
C1 H1 O5 0.95 2.55 3.124(12) 119.0 .
N28 H28A O12 0.88 2.23 2.990(9) 144.1 2
N24 H24A O5 0.88 2.45 3.197(11) 142.7 .
N20 H20B N22 0.88 2.43 3.222(16) 150.0 7_566
N4 H4A N26 0.99 2.66 3.275(9) 120.3 1_565
O8 H8 N11 1.00 2.59 3.296(8) 127.9 .
O8 H8 O12 1.00 2.14 2.765(8) 119.0 .
O8 H8 O7 1.00 2.31 2.822(7) 110.5 2
C26 H26 N6 0.95 2.46 3.203(16) 135.5 5_576
C17 H17 O10 0.95 2.28 3.131(12) 149.4 2
C16 H16 N16 0.95 2.62 3.360(11) 134.6 5_565
C11 H11 N11 0.95 2.70 3.207(12) 114.4 .
C8 H8A N18 0.95 2.58 3.466(17) 154.7 3_455
C7 H7 N26 0.95 2.35 3.139(13) 140.3 1_565
C6 H6 N10 0.95 2.63 3.411(13) 139.4 2_565
C1 H1 O5 0.95 2.55 3.124(12) 119.0 .
N28 H28A O12 0.88 2.23 2.990(9) 144.1 2
N24 H24A O5 0.88 2.45 3.197(11) 142.7 .
N20 H20B N22 0.88 2.43 3.222(16) 150.0 7_566
N4 H4A N26 0.99 2.66 3.275(9) 120.3 1_565
O8 H8 N11 1.00 2.59 3.296(8) 127.9 .
O8 H8 O12 1.00 2.14 2.765(8) 119.0 .
O8 H8 O7 1.00 2.31 2.822(7) 110.5 2
C26 H26 N6 0.95 2.46 3.203(16) 135.5 5_576
C17 H17 O10 0.95 2.28 3.131(12) 149.4 2
C16 H16 N16 0.95 2.62 3.360(11) 134.6 5_565
C11 H11 N11 0.95 2.70 3.207(12) 114.4 .
C8 H8A N18 0.95 2.58 3.466(17) 154.7 3_455
C7 H7 N26 0.95 2.35 3.139(13) 140.3 1_565
C6 H6 N10 0.95 2.63 3.411(13) 139.4 2_565
C3 H3 N26 0.95 2.70 3.638(13) 168.3 1_565
C1 H1 O5 0.95 2.55 3.124(12) 119.0 .
N28 H28A O12 0.88 2.23 2.990(9) 144.1 2
N24 H24A O5 0.88 2.45 3.197(11) 142.7 .
N20 H20B N22 0.88 2.43 3.222(16) 150.0 7_566
N4 H4A N26 0.99 2.66 3.275(9) 120.3 1_565
O8 H8 N11 1.00 2.59 3.296(8) 127.9 .
O8 H8 O12 1.00 2.14 2.765(8) 119.0 .
O8 H8 O7 1.00 2.31 2.822(7) 110.5 2
O8 H8 O7 1.00 2.31 2.822(7) 110.5 2
O8 H8 O12 1.00 2.14 2.765(8) 119.0 .
O8 H8 N11 1.00 2.59 3.296(8) 127.9 .
N4 H4A N26 0.99 2.66 3.275(9) 120.3 1_565
N20 H20B N22 0.88 2.43 3.222(16) 150.0 7_566
N24 H24A O5 0.88 2.45 3.197(11) 142.7 .
N28 H28A O12 0.88 2.23 2.990(9) 144.1 2
C1 H1 O5 0.95 2.55 3.124(12) 119.0 .
C6 H6 N10 0.95 2.63 3.411(13) 139.4 2_565
C7 H7 N26 0.95 2.35 3.139(13) 140.3 1_565
C8 H8A N18 0.95 2.58 3.466(17) 154.7 3_455
C11 H11 N11 0.95 2.70 3.207(12) 114.4 .
C16 H16 N16 0.95 2.62 3.360(11) 134.6 5_565
C17 H17 O10 0.95 2.28 3.131(12) 149.4 2
C26 H26 N6 0.95 2.46 3.203(16) 135.5 5_576
O8 H8 O7 1.00 2.31 2.822(7) 110.5 2
O8 H8 O12 1.00 2.14 2.765(8) 119.0 .
O8 H8 N11 1.00 2.59 3.296(8) 127.9 .
N4 H4A N26 0.99 2.66 3.275(9) 120.3 1_565
N20 H20B N22 0.88 2.43 3.222(16) 150.0 7_566
N24 H24A O5 0.88 2.45 3.197(11) 142.7 .
N28 H28A O12 0.88 2.23 2.990(9) 144.1 2
C1 H1 O5 0.95 2.55 3.124(12) 119.0 .
C6 H6 N10 0.95 2.63 3.411(13) 139.4 2_565
C7 H7 N26 0.95 2.35 3.139(13) 140.3 1_565
C8 H8A N18 0.95 2.58 3.466(17) 154.7 3_455
C11 H11 N11 0.95 2.70 3.207(12) 114.4 .
C16 H16 N16 0.95 2.62 3.360(11) 134.6 5_565
C17 H17 O10 0.95 2.28 3.131(12) 149.4 2
C26 H26 N6 0.95 2.46 3.203(16) 135.5 5_576
O8 H8 O7 1.00 2.31 2.822(7) 110.5 2
O8 H8 O12 1.00 2.14 2.765(8) 119.0 .
O8 H8 N11 1.00 2.59 3.296(8) 127.9 .
N4 H4A N26 0.99 2.66 3.275(9) 120.3 1_565
N20 H20B N22 0.88 2.43 3.222(16) 150.0 7_566
N24 H24A O5 0.88 2.45 3.197(11) 142.7 .
N28 H28A O12 0.88 2.23 2.990(9) 144.1 2
C1 H1 O5 0.95 2.55 3.124(12) 119.0 .
C6 H6 N10 0.95 2.63 3.411(13) 139.4 2_565
C7 H7 N26 0.95 2.35 3.139(13) 140.3 1_565
C8 H8A N18 0.95 2.58 3.466(17) 154.7 3_455
C11 H11 N11 0.95 2.70 3.207(12) 114.4 .
C16 H16 N16 0.95 2.62 3.360(11) 134.6 5_565
C17 H17 O10 0.95 2.28 3.131(12) 149.4 2
C26 H26 N6 0.95 2.46 3.203(16) 135.5 5_576
O8 H8 O7 1.00 2.31 2.822(7) 110.5 2
O8 H8 O12 1.00 2.14 2.765(8) 119.0 .
O8 H8 N11 1.00 2.59 3.296(8) 127.9 .
N4 H4A N26 0.99 2.66 3.275(9) 120.3 1_565
N20 H20B N22 0.88 2.43 3.222(16) 150.0 7_566
N24 H24A O5 0.88 2.45 3.197(11) 142.7 .
N28 H28A O12 0.88 2.23 2.990(9) 144.1 2
C1 H1 O5 0.95 2.55 3.124(12) 119.0 .
C6 H6 N10 0.95 2.63 3.411(13) 139.4 2_565
C7 H7 N26 0.95 2.35 3.139(13) 140.3 1_565
C8 H8A N18 0.95 2.58 3.466(17) 154.7 3_455
C11 H11 N11 0.95 2.70 3.207(12) 114.4 .
C16 H16 N16 0.95 2.62 3.360(11) 134.6 5_565
C17 H17 O10 0.95 2.28 3.131(12) 149.4 2
C26 H26 N6 0.95 2.46 3.203(16) 135.5 5_576

_refine_diff_density_max         2.365
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.193

_shelxl_version_number           2013-2

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1462856'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H128 Gd8 N68 Ni6 O54'
_chemical_formula_weight         4708.92

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.693(2)
_cell_length_b                   17.018(2)
_cell_length_c                   18.075(3)
_cell_angle_alpha                108.147(2)
_cell_angle_beta                 97.822(3)
_cell_angle_gamma                99.020(3)
_cell_volume                     3875.5(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5510
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.22

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_F_000             2292
_exptl_transmission_factor_min   0.488
_exptl_transmission_factor_max   0.520
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.182
_shelx_estimated_absorpt_T_min   0.488
_shelx_estimated_absorpt_T_max   0.520
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20019
_diffrn_reflns_av_unetI/netI     0.1179
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.536
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             13531
_reflns_number_gt                7649
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
  
The unit cell contains 4 nitrate ions, 4 acetonitrile molecules 
and 4 methanol molecules which have been treated as a diffuse 
contribution to the overall scattering without specific 
atom positions by SQUEEZE/PLATON. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0959P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13531
_refine_ls_number_parameters     904
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1973
_refine_ls_wR_factor_gt          0.1745
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.086 0.004 0.001 1277.6 288.2
_platon_squeeze_details          
; ? 
;

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 0.59969(5) -0.00721(4) 0.64989(4) 0.0252(2) Uani 1 1 d . . . . .
Gd2 Gd 0.56864(5) 0.12511(4) 0.53465(4) 0.0258(2) Uani 1 1 d . . . . .
Gd3 Gd 0.55505(5) -0.23937(4) 0.57315(4) 0.0284(2) Uani 1 1 d . . . . .
Gd4 Gd 0.78531(6) 0.18945(4) 0.69500(4) 0.0307(2) Uani 1 1 d . . . . .
Ni1 Ni 0.67630(15) 0.34657(11) 0.61008(11) 0.0332(5) Uani 1 1 d . . . . .
Ni2 Ni 0.69734(14) 0.00101(11) 0.85055(11) 0.0313(5) Uani 1 1 d . . . . .
Ni3 Ni 0.80318(19) 0.38246(13) 0.87353(12) 0.0537(7) Uani 1 1 d . . . . .
O1 O 0.6019(7) -0.1151(5) 0.5312(5) 0.028(2) Uani 1 1 d . . . . .
O2 O 0.6953(7) 0.0637(5) 0.5784(5) 0.025(2) Uani 1 1 d . . . . .
O3 O 0.5373(7) -0.0168(5) 0.4359(5) 0.029(2) Uani 1 1 d . . . . .
O4 O 0.6122(7) 0.1486(5) 0.6780(5) 0.032(2) Uani 1 1 d . . . . .
H4A H 0.6053 0.1866 0.7194 0.047 Uiso 1 1 d R U . . .
O5 O 0.4515(7) -0.1400(6) 0.5952(5) 0.034(2) Uani 1 1 d . . . . .
H5A H 0.4415 -0.1250 0.5546 0.051 Uiso 1 1 d R U . . .
O6 O 0.4140(8) -0.3350(6) 0.5597(6) 0.041(3) Uani 1 1 d . . . . .
O7 O 0.6530(7) -0.1201(6) 0.6789(5) 0.033(2) Uani 1 1 d . U . . .
O8 O 0.5097(8) 0.0248(6) 0.7500(6) 0.043(3) Uani 1 1 d . . . . .
O9 O 0.7673(7) 0.0625(6) 0.7233(5) 0.032(2) Uani 1 1 d . . . . .
O10 O 0.8684(9) 0.2284(7) 0.8280(6) 0.054(3) Uani 1 1 d . . . . .
O11 O 0.7583(8) 0.3214(6) 0.7681(6) 0.042(3) Uani 1 1 d . U . . .
O12 O 0.7238(7) 0.2362(6) 0.5878(5) 0.031(2) Uani 1 1 d . . . . .
H12A H 0.7797 0.2343 0.5725 0.047 Uiso 1 1 d R U . . .
O13 O 0.5354(7) 0.2644(6) 0.5690(6) 0.031(2) Uani 1 1 d . . . . .
O14 O 0.6199(10) -0.3704(7) 0.5579(7) 0.053(3) Uani 1 1 d . . . . .
O15 O 0.7303(9) -0.2596(8) 0.5690(8) 0.063(4) Uani 1 1 d . . . . .
O16 O 0.7819(12) -0.3752(10) 0.5651(11) 0.115(7) Uani 1 1 d . . . . .
O17 O 0.9382(9) 0.1460(7) 0.6555(7) 0.058(3) Uani 1 1 d . . . . .
O18 O 0.9490(9) 0.2825(8) 0.6945(9) 0.073(4) Uani 1 1 d . . . . .
O19 O 1.0796(16) 0.2304(13) 0.6732(19) 0.193(13) Uani 1 1 d . . . . .
N1 N 0.1812(10) -0.4209(8) 0.3766(7) 0.042(3) Uani 1 1 d . . . . .
N2 N 0.0072(11) -0.5290(12) 0.3774(9) 0.077(6) Uani 1 1 d . . . . .
N3 N 0.3318(9) -0.3620(7) 0.4982(7) 0.031(3) Uani 1 1 d . . . . .
N4 N 0.2485(11) -0.4239(9) 0.5765(8) 0.055(4) Uani 1 1 d . . . . .
H4C H 0.2992 -0.4027 0.6174 0.066 Uiso 1 1 calc R U . . .
H4B H 0.1932 -0.4558 0.5797 0.066 Uiso 1 1 calc R U . . .
N5 N 0.6102(10) -0.0740(8) 0.8997(7) 0.043(4) Uani 1 1 d . . . . .
N6 N 0.5025(14) -0.1952(11) 0.9509(10) 0.076(5) Uani 1 1 d . . . . .
N7 N 0.6383(8) -0.1081(7) 0.7575(6) 0.027(3) Uani 1 1 d . U . . .
N8 N 0.5453(10) -0.2422(7) 0.7061(7) 0.042(3) Uani 1 1 d . . . . .
H8 H 0.5173 -0.2887 0.7134 0.050 Uiso 1 1 calc R U . . .
N9 N 0.7294(10) 0.1176(8) 0.9429(7) 0.043(4) Uani 1 1 d . . . . .
N10 N 0.7606(11) 0.2845(9) 1.0486(8) 0.054(4) Uani 1 1 d . . . . .
N11 N 0.5870(9) 0.0582(8) 0.8156(7) 0.037(3) Uani 1 1 d . . . . .
N12 N 0.5266(10) 0.1824(8) 0.8379(8) 0.051(4) Uani 1 1 d . . . . .
H12C H 0.4782 0.1593 0.7954 0.062 Uiso 1 1 calc R U . . .
H12B H 0.5326 0.2354 0.8679 0.062 Uiso 1 1 calc R U . . .
N13 N 0.8264(9) -0.0388(6) 0.8894(7) 0.033(3) Uani 1 1 d . . . . .
N14 N 1.0049(12) -0.0959(10) 0.9174(9) 0.063(4) Uani 1 1 d . U . . .
N15 N 0.7994(8) 0.0401(6) 0.7890(6) 0.020(2) Uani 1 1 d . U . . .
N16 N 0.9443(14) 0.0161(12) 0.7393(10) 0.090(6) Uani 1 1 d . U . . .
H16A H 0.9304 0.0401 0.7036 0.109 Uiso 1 1 calc R U . . .
H16B H 0.9992 -0.0046 0.7420 0.109 Uiso 1 1 calc R U . . .
N17 N 0.8629(11) 0.4380(8) 0.9818(8) 0.052(4) Uani 1 1 d . . . . .
N18 N 0.9801(12) 0.5064(10) 1.1368(9) 0.063(4) Uani 1 1 d . . . . .
N19 N 0.8705(11) 0.3015(8) 0.8837(8) 0.053(4) Uani 1 1 d . . . . .
N20 N 1.0000(12) 0.2675(9) 0.9610(9) 0.072(5) Uani 1 1 d . . . . .
H20A H 0.9984 0.2201 0.9226 0.086 Uiso 1 1 calc R U . . .
H20B H 1.0426 0.2817 1.0064 0.086 Uiso 1 1 calc R U . . .
N21 N 0.6133(10) 0.4520(7) 0.6574(8) 0.042(3) Uani 1 1 d . . . . .
N22 N 0.5193(13) 0.5760(8) 0.7346(9) 0.062(5) Uani 1 1 d . . . . .
N23 N 0.6956(10) 0.3613(7) 0.7272(7) 0.036(3) Uani 1 1 d . . . . .
N24 N 0.7264(11) 0.4597(8) 0.8552(7) 0.049(4) Uani 1 1 d . . . . .
H24 H 0.7184 0.5052 0.8916 0.059 Uiso 1 1 calc R U . . .
N25 N 0.2664(8) 0.3555(6) 0.6155(6) 0.094(3) Uani 0.303(13) 1 d D U P A 1
C32 C 0.2077(10) 0.4101(9) 0.6405(10) 0.094(3) Uani 0.303(13) 1 d D U P A 1
H32 H 0.1536 0.4144 0.6041 0.113 Uiso 0.303(13) 1 calc R U P A 1
C31 C 0.2256(12) 0.4585(10) 0.7168(10) 0.095(3) Uani 0.303(13) 1 d D U P A 1
H31 H 0.1840 0.4975 0.7348 0.113 Uiso 0.303(13) 1 calc R U P A 1
N26 N 0.3016(12) 0.4526(9) 0.7679(8) 0.095(3) Uani 0.303(13) 1 d D U P A 1
C33 C 0.3601(9) 0.3980(6) 0.7429(5) 0.095(3) Uani 0.303(13) 1 d D U P A 1
H33 H 0.4143 0.3937 0.7792 0.113 Uiso 0.303(13) 1 calc R U P A 1
C34 C 0.3422(6) 0.3495(4) 0.6665(5) 0.094(3) Uani 0.303(13) 1 d D U P A 1
C32' C 0.3004(10) 0.3910(5) 0.6183(7) 0.094(3) Uani 0.697(13) 1 d D U P A 2
H32' H 0.3297 0.4001 0.5761 0.113 Uiso 0.697(13) 1 calc R U P A 2
N25' N 0.2156(9) 0.4175(5) 0.6329(7) 0.094(3) Uani 0.697(13) 1 d D U P A 2
C31' C 0.1759(8) 0.4040(5) 0.6922(8) 0.095(3) Uani 0.697(13) 1 d D U P A 2
H31' H 0.1158 0.4226 0.7030 0.113 Uiso 0.697(13) 1 calc R U P A 2
C33' C 0.2194(10) 0.3648(5) 0.7366(7) 0.095(3) Uani 0.697(13) 1 d D U P A 2
H33' H 0.1901 0.3556 0.7787 0.113 Uiso 0.697(13) 1 calc R U P A 2
N26' N 0.3041(9) 0.3382(5) 0.7221(7) 0.095(3) Uani 0.697(13) 1 d D U P A 2
C34' C 0.3436(7) 0.3518(5) 0.6626(8) 0.094(3) Uani 0.697(13) 1 d D U P A 2
N27 N 0.4552(14) 0.3006(12) 0.5767(11) 0.080(5) Uani 1 1 d . . . . .
N28 N 0.4749(13) 0.2924(10) 0.7098(9) 0.081(6) Uani 1 1 d . . . . .
H28A H 0.5298 0.2718 0.7054 0.098 Uiso 1 1 calc R U . . .
H28B H 0.4513 0.3010 0.7539 0.098 Uiso 1 1 calc R U . . .
N29 N 0.7064(14) -0.3380(11) 0.5637(12) 0.078(5) Uani 1 1 d . . . . .
N30 N 0.9893(15) 0.2160(13) 0.6715(12) 0.085(6) Uani 1 1 d . . . . .
C1 C 0.1044(13) -0.4524(11) 0.3150(10) 0.053(5) Uani 1 1 d . . . . .
H1 H 0.1085 -0.4371 0.2690 0.064 Uiso 1 1 calc R U . . .
C2 C 0.0183(14) -0.5069(12) 0.3159(11) 0.069(7) Uani 1 1 d . . . . .
H2 H -0.0342 -0.5288 0.2702 0.083 Uiso 1 1 calc R U . . .
C3 C 0.0826(12) -0.4977(14) 0.4396(11) 0.065(6) Uani 1 1 d . . . . .
H3 H 0.0764 -0.5125 0.4855 0.078 Uiso 1 1 calc R U . . .
C4 C 0.1691(11) -0.4446(11) 0.4402(9) 0.042(4) Uani 1 1 d . . . . .
C5 C 0.2555(12) -0.4071(9) 0.5080(9) 0.036(4) Uani 1 1 d . . . . .
C6 C 0.5434(16) -0.1157(14) 0.9994(11) 0.066(6) Uani 1 1 d . . . . .
H6 H 0.5346 -0.1006 1.0529 0.079 Uiso 1 1 calc R U . . .
C7 C 0.5984(13) -0.0534(12) 0.9764(11) 0.053(5) Uani 1 1 d . . . . .
H7 H 0.6265 0.0018 1.0135 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5179(15) -0.2113(12) 0.8755(11) 0.064(6) Uani 1 1 d . . . . .
H8A H 0.4899 -0.2664 0.8382 0.076 Uiso 1 1 calc R U . . .
C9 C 0.5719(12) -0.1526(9) 0.8493(9) 0.036(4) Uani 1 1 d . . . . .
C10 C 0.5837(12) -0.1711(10) 0.7671(9) 0.041(4) Uani 1 1 d . U . . .
C11 C 0.8382(12) -0.0787(10) 0.9412(9) 0.047(5) Uani 1 1 d . . . . .
H11 H 0.7870 -0.0890 0.9697 0.057 Uiso 1 1 calc R U . . .
C12 C 0.9311(14) -0.1057(11) 0.9524(10) 0.055(5) Uani 1 1 d . U . . .
H12 H 0.9389 -0.1340 0.9899 0.066 Uiso 1 1 calc R U . . .
C13 C 0.9880(15) -0.0537(12) 0.8640(11) 0.063(5) Uani 1 1 d . U . . .
H13 H 1.0389 -0.0436 0.8352 0.075 Uiso 1 1 calc R U . . .
C14 C 0.9010(12) -0.0263(11) 0.8514(10) 0.045(4) Uani 1 1 d . . . . .
C15 C 0.8807(12) 0.0109(10) 0.7904(9) 0.041(4) Uani 1 1 d . U . . .
C16 C 0.7990(13) 0.1475(11) 1.0094(9) 0.047(4) Uani 1 1 d . . . . .
H16 H 0.8397 0.1114 1.0221 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8135(13) 0.2286(12) 1.0599(10) 0.056(5) Uani 1 1 d . . . . .
H17 H 0.8648 0.2463 1.1062 0.068 Uiso 1 1 calc R U . . .
C18 C 0.6891(14) 0.2561(12) 0.9827(10) 0.056(5) Uani 1 1 d . . . . .
H18 H 0.6480 0.2925 0.9713 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6745(12) 0.1734(10) 0.9307(8) 0.039(4) Uani 1 1 d . . . . .
C20 C 0.5914(12) 0.1366(10) 0.8571(9) 0.038(4) Uani 1 1 d . . . . .
C21 C 0.9120(17) 0.5455(13) 1.1109(12) 0.073(6) Uani 1 1 d . . . . .
H21 H 0.9024 0.5972 1.1457 0.087 Uiso 1 1 calc R U . . .
C22 C 0.8523(17) 0.5098(12) 1.0298(12) 0.071(6) Uani 1 1 d . . . . .
H22 H 0.8057 0.5392 1.0122 0.085 Uiso 1 1 calc R U . . .
C23 C 0.9922(13) 0.4314(11) 1.0837(10) 0.050(4) Uani 1 1 d . U . . .
H23 H 1.0408 0.4025 1.0995 0.060 Uiso 1 1 calc R U . . .
C24 C 0.9333(15) 0.3982(11) 1.0072(11) 0.064(6) Uani 1 1 d . . . . .
C25 C 0.9366(14) 0.3187(10) 0.9503(9) 0.047(5) Uani 1 1 d . . . . .
C26 C 0.5566(11) 0.4872(9) 0.6189(9) 0.036(4) Uani 1 1 d . . . . .
H26 H 0.5464 0.4679 0.5625 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5108(12) 0.5511(10) 0.6559(10) 0.044(4) Uani 1 1 d . . . . .
H27 H 0.4736 0.5772 0.6257 0.053 Uiso 1 1 calc R U . . .
C28 C 0.5773(13) 0.5406(11) 0.7768(11) 0.056(5) Uani 1 1 d . . . . .
H28 H 0.5848 0.5588 0.8329 0.067 Uiso 1 1 calc R U . . .
C29 C 0.6253(12) 0.4787(8) 0.7390(8) 0.032(4) Uani 1 1 d . . . . .
C30 C 0.6863(12) 0.4339(10) 0.7781(9) 0.040(4) Uani 1 1 d . U . . .
C35 C 0.4268(11) 0.3109(11) 0.6485(12) 0.077(7) Uani 1 1 d D . . . .
C36 C 0.6907(11) -0.1147(9) 0.4968(8) 0.031(4) Uani 1 1 d . . . . .
H36A H 0.6849 -0.1715 0.4575 0.037 Uiso 1 1 calc R U . . .
H36B H 0.7499 -0.1047 0.5393 0.037 Uiso 1 1 calc R U . . .
C37 C 0.7529(13) 0.0379(10) 0.5196(9) 0.045(4) Uani 1 1 d . . . . .
H37A H 0.8212 0.0383 0.5462 0.054 Uiso 1 1 calc R U . . .
H37B H 0.7603 0.0804 0.4926 0.054 Uiso 1 1 calc R U . . .
C38 C 0.7106(11) -0.0494(9) 0.4562(9) 0.036(4) Uani 1 1 d . . . . .
C39 C 0.6163(10) -0.0524(9) 0.3989(7) 0.027(3) Uani 1 1 d . . . . .
H39A H 0.6366 -0.0216 0.3633 0.032 Uiso 1 1 calc R U . . .
H39B H 0.5876 -0.1121 0.3655 0.032 Uiso 1 1 calc R U . . .
C40 C 0.7890(13) -0.0768(11) 0.4087(10) 0.047(4) Uani 1 1 d . . . . .
H40A H 0.8410 -0.0906 0.4435 0.057 Uiso 1 1 calc R U . . .
H40B H 0.7562 -0.1301 0.3649 0.057 Uiso 1 1 calc R U . . .
C41 C 0.8413(18) -0.0202(15) 0.3738(13) 0.093(8) Uani 1 1 d . . . . .
H41A H 0.7931 0.0077 0.3518 0.140 Uiso 1 1 calc R U . . .
H41B H 0.8715 -0.0527 0.3314 0.140 Uiso 1 1 calc R U . . .
H41C H 0.8944 0.0227 0.4148 0.140 Uiso 1 1 calc R U . . .
C42 C 0.3421(18) -0.1566(16) 0.6067(15) 0.104(8) Uani 1 1 d . U . . .
H42A H 0.3014 -0.2038 0.5610 0.156 Uiso 1 1 calc R U . . .
H42B H 0.3147 -0.1058 0.6114 0.156 Uiso 1 1 calc R U . . .
H42C H 0.3403 -0.1707 0.6552 0.156 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
Gd1 O8 2.300(11) . ?
Gd1 O7 2.336(9) . ?
Gd1 O1 2.357(9) . ?
Gd1 O9 2.403(9) . ?
Gd1 O2 2.404(9) . ?
Gd1 O3 2.434(8) 2_656 ?
Gd1 O4 2.513(9) . ?
Gd1 O5 2.612(9) . ?
Gd1 N11 2.893(12) . ?
Gd1 Gd2 3.5711(10) 2_656 ?
Gd2 O2 2.331(9) . ?
Gd2 O13 2.390(9) . ?
Gd2 O3 2.402(9) 2_656 ?
Gd2 O5 2.422(9) 2_656 ?
Gd2 O1 2.427(9) 2_656 ?
Gd2 O3 2.446(9) . ?
Gd2 O12 2.463(9) . ?
Gd2 O4 2.468(9) . ?
Gd2 Gd1 3.5711(10) 2_656 ?
Gd2 Gd3 3.5974(9) 2_656 ?
Gd3 O6 2.253(10) . ?
Gd3 O5 2.348(9) . ?
Gd3 O7 2.368(9) . ?
Gd3 N8 2.440(12) . ?
Gd3 O14 2.478(11) . ?
Gd3 O1 2.484(9) . ?
Gd3 O15 2.485(11) . ?
Gd3 N27 2.56(2) 2_656 ?
Gd3 O13 2.569(9) 2_656 ?
Gd3 Gd2 3.5973(9) 2_656 ?
Gd4 O4 2.313(10) . ?
Gd4 O11 2.339(10) . ?
Gd4 O10 2.354(10) . ?
Gd4 O9 2.355(9) . ?
Gd4 O12 2.414(8) . ?
Gd4 O17 2.450(13) . ?
Gd4 O2 2.490(8) . ?
Gd4 O18 2.537(12) . ?
Gd4 H4A 2.5587 . ?
Gd4 H12A 2.5528 . ?
Ni1 O12 2.023(9) . ?
Ni1 N23 2.028(12) . ?
Ni1 N3 2.045(11) 2_656 ?
Ni1 O13 2.085(10) . ?
Ni1 N1 2.091(13) 2_656 ?
Ni1 N21 2.103(13) . ?
Ni2 N7 2.035(11) . ?
Ni2 N11 2.052(11) . ?
Ni2 N15 2.055(11) . ?
Ni2 N5 2.088(14) . ?
Ni2 N9 2.092(12) . ?
Ni2 N13 2.100(11) . ?
Ni3 N19 1.814(14) . ?
Ni3 O11 1.826(10) . ?
Ni3 N24 1.884(13) . ?
Ni3 N17 1.887(13) . ?
O1 C36 1.439(17) . ?
O1 Gd2 2.427(9) 2_656 ?
O2 C37 1.410(18) . ?
O3 C39 1.462(16) . ?
O3 Gd2 2.402(9) 2_656 ?
O3 Gd1 2.434(8) 2_656 ?
O4 H4A 0.8500 . ?
O5 C42 1.54(3) . ?
O5 Gd2 2.422(9) 2_656 ?
O5 H5A 0.8500 . ?
O6 N3 1.376(14) . ?
O7 N7 1.417(14) . ?
O8 N11 1.378(14) . ?
O9 N15 1.395(13) . ?
O10 N19 1.327(16) . ?
O11 N23 1.439(14) . ?
O12 H12A 0.8500 . ?
O13 N27 1.34(2) . ?
O13 Gd3 2.569(9) 2_656 ?
O14 N29 1.200(19) . ?
O15 N29 1.293(19) . ?
O16 N29 1.296(19) . ?
O17 N30 1.21(2) . ?
O18 N30 1.31(2) . ?
O19 N30 1.22(2) . ?
N1 C1 1.329(19) . ?
N1 C4 1.353(19) . ?
N1 Ni1 2.091(13) 2_656 ?
N2 C2 1.30(2) . ?
N2 C3 1.32(2) . ?
N3 C5 1.262(18) . ?
N3 Ni1 2.045(11) 2_656 ?
N4 C5 1.367(18) . ?
N4 H4C 0.8800 . ?
N4 H4B 0.8800 . ?
N5 C9 1.336(18) . ?
N5 C7 1.36(2) . ?
N6 C6 1.34(2) . ?
N6 C8 1.36(2) . ?
N7 C10 1.280(19) . ?
N8 C10 1.331(19) . ?
N8 H8 0.8800 . ?
N9 C16 1.330(18) . ?
N9 C19 1.350(18) . ?
N10 C17 1.33(2) . ?
N10 C18 1.34(2) . ?
N11 C20 1.298(19) . ?
N12 C20 1.349(18) . ?
N12 H12C 0.8800 . ?
N12 H12B 0.8800 . ?
N13 C11 1.324(18) . ?
N13 C14 1.331(19) . ?
N14 C12 1.28(2) . ?
N14 C13 1.39(2) . ?
N15 C15 1.288(18) . ?
N16 C15 1.37(2) . ?
N16 H16A 0.8800 . ?
N16 H16B 0.8800 . ?
N17 C22 1.30(2) . ?
N17 C24 1.37(2) . ?
N18 C21 1.34(2) . ?
N18 C23 1.39(2) . ?
N19 C25 1.325(18) . ?
N20 C25 1.36(2) . ?
N20 H20A 0.8800 . ?
N20 H20B 0.8800 . ?
N21 C26 1.307(17) . ?
N21 C29 1.381(18) . ?
N22 C27 1.33(2) . ?
N22 C28 1.36(2) . ?
N23 C30 1.327(19) . ?
N24 C30 1.330(18) . ?
N24 H24 0.8800 . ?
N25 C34 1.330(8) . ?
N25 C32 1.336(8) . ?
C32 C31 1.334(9) . ?
C32 H32 0.9500 . ?
C31 N26 1.333(9) . ?
C31 H31 0.9500 . ?
N26 C33 1.334(8) . ?
C33 C34 1.334(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.445(9) . ?
C32' C34' 1.327(8) . ?
C32' N25' 1.340(8) . ?
C32' H32' 0.9500 . ?
N25' C31' 1.332(8) . ?
C31' C33' 1.331(8) . ?
C31' H31' 0.9500 . ?
C33' N26' 1.339(8) . ?
C33' H33' 0.9500 . ?
N26' C34' 1.334(8) . ?
C34' C35 1.437(9) . ?
N27 C35 1.37(2) . ?
N27 Gd3 2.56(2) 2_656 ?
N28 C35 1.36(2) . ?
N28 H28A 0.8800 . ?
N28 H28B 0.8800 . ?
C1 C2 1.39(2) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.48(2) . ?
C6 C7 1.41(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.39(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.46(2) . ?
C11 C12 1.43(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.36(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.45(2) . ?
C16 C17 1.36(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.39(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.52(2) . ?
C21 C22 1.47(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.40(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.43(2) . ?
C26 C27 1.38(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.38(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.47(2) . ?
C36 C38 1.521(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.53(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C40 1.51(2) . ?
C38 C39 1.525(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.46(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
O8 Gd1 O7 95.6(3) . . ?
O8 Gd1 O1 141.5(3) . . ?
O7 Gd1 O1 70.2(3) . . ?
O8 Gd1 O9 100.2(3) . . ?
O7 Gd1 O9 80.3(3) . . ?
O1 Gd1 O9 111.6(3) . . ?
O8 Gd1 O2 139.0(3) . . ?
O7 Gd1 O2 119.0(3) . . ?
O1 Gd1 O2 75.4(3) . . ?
O9 Gd1 O2 67.7(3) . . ?
O8 Gd1 O3 87.9(3) . 2_656 ?
O7 Gd1 O3 138.8(3) . 2_656 ?
O1 Gd1 O3 81.7(3) . 2_656 ?
O9 Gd1 O3 139.5(3) . 2_656 ?
O2 Gd1 O3 80.1(3) . 2_656 ?
O8 Gd1 O4 78.9(3) . . ?
O7 Gd1 O4 151.2(3) . . ?
O1 Gd1 O4 130.0(3) . . ?
O9 Gd1 O4 73.1(3) . . ?
O2 Gd1 O4 60.2(3) . . ?
O3 Gd1 O4 69.7(3) 2_656 . ?
O8 Gd1 O5 80.5(3) . . ?
O7 Gd1 O5 70.8(3) . . ?
O1 Gd1 O5 61.1(3) . . ?
O9 Gd1 O5 150.9(3) . . ?
O2 Gd1 O5 129.3(3) . . ?
O3 Gd1 O5 69.4(3) 2_656 . ?
O4 Gd1 O5 134.5(3) . . ?
O8 Gd1 N11 27.9(3) . . ?
O7 Gd1 N11 86.2(3) . . ?
O1 Gd1 N11 154.2(3) . . ?
O9 Gd1 N11 72.8(3) . . ?
O2 Gd1 N11 127.1(3) . . ?
O3 Gd1 N11 112.0(3) 2_656 . ?
O4 Gd1 N11 75.8(3) . . ?
O5 Gd1 N11 102.0(3) . . ?
O8 Gd1 Gd2 109.7(2) . 2_656 ?
O7 Gd1 Gd2 98.4(2) . 2_656 ?
O1 Gd1 Gd2 42.5(2) . 2_656 ?
O9 Gd1 Gd2 150.0(2) . 2_656 ?
O2 Gd1 Gd2 87.62(19) . 2_656 ?
O3 Gd1 Gd2 43.1(2) 2_656 2_656 ?
O4 Gd1 Gd2 110.13(19) . 2_656 ?
O5 Gd1 Gd2 42.7(2) . 2_656 ?
N11 Gd1 Gd2 137.3(2) . 2_656 ?
O2 Gd2 O13 135.5(3) . . ?
O2 Gd2 O3 82.3(3) . 2_656 ?
O13 Gd2 O3 119.8(3) . 2_656 ?
O2 Gd2 O5 121.6(3) . 2_656 ?
O13 Gd2 O5 80.5(3) . 2_656 ?
O3 Gd2 O5 123.1(3) 2_656 2_656 ?
O2 Gd2 O1 151.3(3) . 2_656 ?
O13 Gd2 O1 71.8(3) . 2_656 ?
O3 Gd2 O1 73.7(3) 2_656 2_656 ?
O5 Gd2 O1 63.1(3) 2_656 2_656 ?
O2 Gd2 O3 75.4(3) . . ?
O13 Gd2 O3 147.6(3) . . ?
O3 Gd2 O3 64.8(4) 2_656 . ?
O5 Gd2 O3 72.5(3) 2_656 . ?
O1 Gd2 O3 80.1(3) 2_656 . ?
O2 Gd2 O12 72.8(3) . . ?
O13 Gd2 O12 67.4(3) . . ?
O3 Gd2 O12 143.2(3) 2_656 . ?
O5 Gd2 O12 93.3(3) 2_656 . ?
O1 Gd2 O12 135.7(3) 2_656 . ?
O3 Gd2 O12 130.5(3) . . ?
O2 Gd2 O4 61.8(3) . . ?
O13 Gd2 O4 87.9(3) . . ?
O3 Gd2 O4 71.0(3) 2_656 . ?
O5 Gd2 O4 165.1(3) 2_656 . ?
O1 Gd2 O4 122.0(3) 2_656 . ?
O3 Gd2 O4 121.2(3) . . ?
O12 Gd2 O4 73.5(3) . . ?
O2 Gd2 Gd1 118.1(2) . 2_656 ?
O13 Gd2 Gd1 105.1(2) . 2_656 ?
O3 Gd2 Gd1 76.1(2) 2_656 2_656 ?
O5 Gd2 Gd1 47.0(2) 2_656 2_656 ?
O1 Gd2 Gd1 41.0(2) 2_656 2_656 ?
O3 Gd2 Gd1 42.84(19) . 2_656 ?
O12 Gd2 Gd1 139.7(2) . 2_656 ?
O4 Gd2 Gd1 146.8(2) . 2_656 ?
O2 Gd2 Gd3 158.2(2) . 2_656 ?
O13 Gd2 Gd3 45.5(2) . 2_656 ?
O3 Gd2 Gd3 117.0(2) 2_656 2_656 ?
O5 Gd2 Gd3 40.3(2) 2_656 2_656 ?
O1 Gd2 Gd3 43.5(2) 2_656 2_656 ?
O3 Gd2 Gd3 102.51(19) . 2_656 ?
O12 Gd2 Gd3 93.8(2) . 2_656 ?
O4 Gd2 Gd3 131.9(2) . 2_656 ?
Gd1 Gd2 Gd3 61.681(19) 2_656 2_656 ?
O6 Gd3 O5 85.4(4) . . ?
O6 Gd3 O7 134.4(4) . . ?
O5 Gd3 O7 75.1(3) . . ?
O6 Gd3 N8 73.7(4) . . ?
O5 Gd3 N8 87.0(4) . . ?
O7 Gd3 N8 64.6(4) . . ?
O6 Gd3 O14 77.8(4) . . ?
O5 Gd3 O14 162.5(4) . . ?
O7 Gd3 O14 113.7(4) . . ?
N8 Gd3 O14 83.8(4) . . ?
O6 Gd3 O1 137.0(3) . . ?
O5 Gd3 O1 63.3(3) . . ?
O7 Gd3 O1 67.5(3) . . ?
N8 Gd3 O1 128.6(3) . . ?
O14 Gd3 O1 133.5(3) . . ?
O6 Gd3 O15 129.4(4) . . ?
O5 Gd3 O15 145.1(4) . . ?
O7 Gd3 O15 77.0(4) . . ?
N8 Gd3 O15 99.5(4) . . ?
O14 Gd3 O15 51.6(4) . . ?
O1 Gd3 O15 86.9(4) . . ?
O6 Gd3 N27 88.9(5) . 2_656 ?
O5 Gd3 N27 107.4(5) . 2_656 ?
O7 Gd3 N27 136.0(5) . 2_656 ?
N8 Gd3 N27 156.6(5) . 2_656 ?
O14 Gd3 N27 77.3(5) . 2_656 ?
O1 Gd3 N27 74.7(4) . 2_656 ?
O15 Gd3 N27 79.3(5) . 2_656 ?
O6 Gd3 O13 77.9(3) . 2_656 ?
O5 Gd3 O13 78.3(3) . 2_656 ?
O7 Gd3 O13 134.8(3) . 2_656 ?
N8 Gd3 O13 148.9(4) . 2_656 ?
O14 Gd3 O13 102.4(4) . 2_656 ?
O1 Gd3 O13 68.0(3) . 2_656 ?
O15 Gd3 O13 108.2(4) . 2_656 ?
N27 Gd3 O13 30.4(4) 2_656 2_656 ?
O6 Gd3 Gd2 94.8(2) . 2_656 ?
O5 Gd3 Gd2 41.8(2) . 2_656 ?
O7 Gd3 Gd2 97.1(2) . 2_656 ?
N8 Gd3 Gd2 128.7(3) . 2_656 ?
O14 Gd3 Gd2 143.7(3) . 2_656 ?
O1 Gd3 Gd2 42.3(2) . 2_656 ?
O15 Gd3 Gd2 123.7(3) . 2_656 ?
N27 Gd3 Gd2 67.0(4) 2_656 2_656 ?
O13 Gd3 Gd2 41.6(2) 2_656 2_656 ?
O4 Gd4 O11 83.5(3) . . ?
O4 Gd4 O10 112.9(4) . . ?
O11 Gd4 O10 70.4(4) . . ?
O4 Gd4 O9 77.7(3) . . ?
O11 Gd4 O9 129.7(4) . . ?
O10 Gd4 O9 74.9(3) . . ?
O4 Gd4 O12 77.2(3) . . ?
O11 Gd4 O12 80.2(3) . . ?
O10 Gd4 O12 147.0(3) . . ?
O9 Gd4 O12 137.6(3) . . ?
O4 Gd4 O17 145.1(4) . . ?
O11 Gd4 O17 131.1(4) . . ?
O10 Gd4 O17 87.8(4) . . ?
O9 Gd4 O17 81.4(4) . . ?
O12 Gd4 O17 101.0(4) . . ?
O4 Gd4 O2 61.7(3) . . ?
O11 Gd4 O2 138.4(3) . . ?
O10 Gd4 O2 141.9(3) . . ?
O9 Gd4 O2 67.1(3) . . ?
O12 Gd4 O2 71.0(3) . . ?
O17 Gd4 O2 84.5(4) . . ?
O4 Gd4 O18 155.5(4) . . ?
O11 Gd4 O18 80.6(4) . . ?
O10 Gd4 O18 78.9(5) . . ?
O9 Gd4 O18 126.8(4) . . ?
O12 Gd4 O18 81.8(4) . . ?
O17 Gd4 O18 51.9(4) . . ?
O2 Gd4 O18 122.5(4) . . ?
O4 Gd4 H4A 19.3 . . ?
O11 Gd4 H4A 66.1 . . ?
O10 Gd4 H4A 97.9 . . ?
O9 Gd4 H4A 84.3 . . ?
O12 Gd4 H4A 83.1 . . ?
O17 Gd4 H4A 162.7 . . ?
O2 Gd4 H4A 80.9 . . ?
O18 Gd4 H4A 145.3 . . ?
O4 Gd4 H12A 95.0 . . ?
O11 Gd4 H12A 89.8 . . ?
O10 Gd4 H12A 142.7 . . ?
O9 Gd4 H12A 137.6 . . ?
O12 Gd4 H12A 19.4 . . ?
O17 Gd4 H12A 81.9 . . ?
O2 Gd4 H12A 72.8 . . ?
O18 Gd4 H12A 66.5 . . ?
H4A Gd4 H12A 102.4 . . ?
O12 Ni1 N23 90.1(4) . . ?
O12 Ni1 N3 100.9(4) . 2_656 ?
N23 Ni1 N3 166.5(5) . 2_656 ?
O12 Ni1 O13 81.9(4) . . ?
N23 Ni1 O13 100.1(5) . . ?
N3 Ni1 O13 89.5(4) 2_656 . ?
O12 Ni1 N1 95.0(4) . 2_656 ?
N23 Ni1 N1 92.8(5) . 2_656 ?
N3 Ni1 N1 78.4(5) 2_656 2_656 ?
O13 Ni1 N1 166.7(4) . 2_656 ?
O12 Ni1 N21 164.9(5) . . ?
N23 Ni1 N21 77.0(5) . . ?
N3 Ni1 N21 93.1(5) 2_656 . ?
O13 Ni1 N21 92.6(4) . . ?
N1 Ni1 N21 93.3(5) 2_656 . ?
N7 Ni2 N11 91.5(5) . . ?
N7 Ni2 N15 91.4(4) . . ?
N11 Ni2 N15 96.3(5) . . ?
N7 Ni2 N5 76.4(5) . . ?
N11 Ni2 N5 97.5(5) . . ?
N15 Ni2 N5 161.8(5) . . ?
N7 Ni2 N9 168.7(5) . . ?
N11 Ni2 N9 78.2(5) . . ?
N15 Ni2 N9 94.2(5) . . ?
N5 Ni2 N9 100.3(5) . . ?
N7 Ni2 N13 95.2(4) . . ?
N11 Ni2 N13 170.7(5) . . ?
N15 Ni2 N13 77.2(5) . . ?
N5 Ni2 N13 90.3(5) . . ?
N9 Ni2 N13 95.5(4) . . ?
N19 Ni3 O11 89.5(5) . . ?
N19 Ni3 N24 175.2(5) . . ?
O11 Ni3 N24 86.0(5) . . ?
N19 Ni3 N17 83.8(6) . . ?
O11 Ni3 N17 172.7(6) . . ?
N24 Ni3 N17 100.8(6) . . ?
C36 O1 Gd1 120.4(8) . . ?
C36 O1 Gd2 126.9(7) . 2_656 ?
Gd1 O1 Gd2 96.6(3) . 2_656 ?
C36 O1 Gd3 114.0(7) . . ?
Gd1 O1 Gd3 98.7(3) . . ?
Gd2 O1 Gd3 94.2(3) 2_656 . ?
C37 O2 Gd2 110.7(8) . . ?
C37 O2 Gd1 134.3(8) . . ?
Gd2 O2 Gd1 97.0(3) . . ?
C37 O2 Gd4 114.2(8) . . ?
Gd2 O2 Gd4 97.1(3) . . ?
Gd1 O2 Gd4 96.8(3) . . ?
C39 O3 Gd2 108.7(7) . 2_656 ?
C39 O3 Gd1 117.4(7) . 2_656 ?
Gd2 O3 Gd1 94.3(3) 2_656 2_656 ?
C39 O3 Gd2 123.0(7) . . ?
Gd2 O3 Gd2 115.2(4) 2_656 . ?
Gd1 O3 Gd2 94.1(3) 2_656 . ?
Gd4 O4 Gd2 98.2(4) . . ?
Gd4 O4 Gd1 98.5(3) . . ?
Gd2 O4 Gd1 90.8(3) . . ?
Gd4 O4 H4A 96.9 . . ?
Gd2 O4 H4A 133.5 . . ?
Gd1 O4 H4A 129.8 . . ?
C42 O5 Gd3 125.9(11) . . ?
C42 O5 Gd2 102.3(11) . 2_656 ?
Gd3 O5 Gd2 97.9(4) . 2_656 ?
C42 O5 Gd1 133.6(10) . . ?
Gd3 O5 Gd1 95.5(3) . . ?
Gd2 O5 Gd1 90.3(3) 2_656 . ?
C42 O5 H5A 98.5 . . ?
Gd3 O5 H5A 108.9 . . ?
Gd2 O5 H5A 11.9 2_656 . ?
Gd1 O5 H5A 84.9 . . ?
N3 O6 Gd3 126.4(8) . . ?
N7 O7 Gd1 104.2(7) . . ?
N7 O7 Gd3 119.5(7) . . ?
Gd1 O7 Gd3 102.7(3) . . ?
N11 O8 Gd1 100.7(8) . . ?
N15 O9 Gd4 135.2(7) . . ?
N15 O9 Gd1 115.8(7) . . ?
Gd4 O9 Gd1 100.6(3) . . ?
N19 O10 Gd4 124.0(8) . . ?
N23 O11 Ni3 113.2(8) . . ?
N23 O11 Gd4 117.7(7) . . ?
Ni3 O11 Gd4 129.1(5) . . ?
Ni1 O12 Gd4 120.8(4) . . ?
Ni1 O12 Gd2 105.0(4) . . ?
Gd4 O12 Gd2 95.7(3) . . ?
Ni1 O12 H12A 117.7 . . ?
Gd4 O12 H12A 89.6 . . ?
Gd2 O12 H12A 126.2 . . ?
N27 O13 Ni1 116.0(10) . . ?
N27 O13 Gd2 137.8(10) . . ?
Ni1 O13 Gd2 105.6(4) . . ?
N27 O13 Gd3 74.2(9) . 2_656 ?
Ni1 O13 Gd3 117.6(4) . 2_656 ?
Gd2 O13 Gd3 92.9(3) . 2_656 ?
N29 O14 Gd3 95.4(10) . . ?
N29 O15 Gd3 92.7(10) . . ?
N30 O17 Gd4 97.4(12) . . ?
N30 O18 Gd4 90.6(11) . . ?
C1 N1 C4 115.7(14) . . ?
C1 N1 Ni1 130.8(12) . 2_656 ?
C4 N1 Ni1 113.3(9) . 2_656 ?
C2 N2 C3 117.0(16) . . ?
C5 N3 O6 115.6(12) . . ?
C5 N3 Ni1 116.7(10) . 2_656 ?
O6 N3 Ni1 127.5(9) . 2_656 ?
C5 N4 H4C 120.0 . . ?
C5 N4 H4B 120.0 . . ?
H4C N4 H4B 120.0 . . ?
C9 N5 C7 119.6(14) . . ?
C9 N5 Ni2 113.0(11) . . ?
C7 N5 Ni2 127.0(11) . . ?
C6 N6 C8 114.0(17) . . ?
C10 N7 O7 115.5(11) . . ?
C10 N7 Ni2 120.8(10) . . ?
O7 N7 Ni2 123.7(8) . . ?
C10 N8 Gd3 117.7(11) . . ?
C10 N8 H8 121.2 . . ?
Gd3 N8 H8 121.2 . . ?
C16 N9 C19 114.6(13) . . ?
C16 N9 Ni2 130.6(11) . . ?
C19 N9 Ni2 114.7(9) . . ?
C17 N10 C18 115.3(15) . . ?
C20 N11 O8 114.4(11) . . ?
C20 N11 Ni2 117.6(10) . . ?
O8 N11 Ni2 127.9(9) . . ?
C20 N11 Gd1 126.5(10) . . ?
O8 N11 Gd1 51.4(6) . . ?
Ni2 N11 Gd1 93.3(5) . . ?
C20 N12 H12C 120.0 . . ?
C20 N12 H12B 120.0 . . ?
H12C N12 H12B 120.0 . . ?
C11 N13 C14 118.5(14) . . ?
C11 N13 Ni2 128.0(12) . . ?
C14 N13 Ni2 113.3(9) . . ?
C12 N14 C13 113.0(17) . . ?
C15 N15 O9 117.0(11) . . ?
C15 N15 Ni2 116.4(10) . . ?
O9 N15 Ni2 120.6(7) . . ?
C15 N16 H16A 120.0 . . ?
C15 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
C22 N17 C24 119.0(16) . . ?
C22 N17 Ni3 128.9(14) . . ?
C24 N17 Ni3 111.7(12) . . ?
C21 N18 C23 117.4(16) . . ?
C25 N19 O10 114.8(13) . . ?
C25 N19 Ni3 118.1(11) . . ?
O10 N19 Ni3 126.8(9) . . ?
C25 N20 H20A 120.0 . . ?
C25 N20 H20B 120.0 . . ?
H20A N20 H20B 120.0 . . ?
C26 N21 C29 118.0(13) . . ?
C26 N21 Ni1 128.0(11) . . ?
C29 N21 Ni1 113.5(9) . . ?
C27 N22 C28 119.1(15) . . ?
C30 N23 O11 109.3(11) . . ?
C30 N23 Ni1 118.8(10) . . ?
O11 N23 Ni1 126.4(9) . . ?
C30 N24 Ni3 108.7(10) . . ?
C30 N24 H24 125.6 . . ?
Ni3 N24 H24 125.6 . . ?
C34 N25 C32 120.0(7) . . ?
C31 C32 N25 119.7(7) . . ?
C31 C32 H32 120.1 . . ?
N25 C32 H32 120.1 . . ?
N26 C31 C32 120.2(7) . . ?
N26 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 N26 C33 120.0(7) . . ?
C34 C33 N26 119.7(7) . . ?
C34 C33 H33 120.2 . . ?
N26 C33 H33 120.1 . . ?
N25 C34 C33 120.3(6) . . ?
N25 C34 C35 127.6(11) . . ?
C33 C34 C35 110.4(11) . . ?
C34' C32' N25' 120.1(7) . . ?
C34' C32' H32' 119.9 . . ?
N25' C32' H32' 119.9 . . ?
C31' N25' C32' 119.0(7) . . ?
C33' C31' N25' 120.8(7) . . ?
C33' C31' H31' 119.6 . . ?
N25' C31' H31' 119.6 . . ?
C31' C33' N26' 120.3(7) . . ?
C31' C33' H33' 119.8 . . ?
N26' C33' H33' 119.8 . . ?
C34' N26' C33' 118.6(7) . . ?
C32' C34' N26' 121.1(7) . . ?
C32' C34' C35 126.5(13) . . ?
N26' C34' C35 111.9(12) . . ?
O13 N27 C35 113.2(13) . . ?
O13 N27 Gd3 75.3(10) . 2_656 ?
C35 N27 Gd3 158.0(14) . 2_656 ?
C35 N28 H28A 120.0 . . ?
C35 N28 H28B 120.0 . . ?
H28A N28 H28B 120.0 . . ?
O14 N29 O15 120.1(14) . . ?
O14 N29 O16 125.5(18) . . ?
O15 N29 O16 114.4(18) . . ?
O17 N30 O19 124(2) . . ?
O17 N30 O18 119.8(19) . . ?
O19 N30 O18 116(2) . . ?
N1 C1 C2 121.8(16) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N2 C2 C1 122.1(15) . . ?
N2 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
N2 C3 C4 122.3(18) . . ?
N2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
N1 C4 C3 121.1(14) . . ?
N1 C4 C5 114.0(13) . . ?
C3 C4 C5 124.9(15) . . ?
N3 C5 N4 124.2(14) . . ?
N3 C5 C4 117.3(13) . . ?
N4 C5 C4 118.4(14) . . ?
N6 C6 C7 124.4(18) . . ?
N6 C6 H6 117.8 . . ?
C7 C6 H6 117.8 . . ?
N5 C7 C6 118.3(17) . . ?
N5 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
N6 C8 C9 124.3(16) . . ?
N6 C8 H8A 117.9 . . ?
C9 C8 H8A 117.9 . . ?
N5 C9 C8 119.4(15) . . ?
N5 C9 C10 117.7(13) . . ?
C8 C9 C10 122.8(15) . . ?
N7 C10 N8 120.6(15) . . ?
N7 C10 C9 111.6(13) . . ?
N8 C10 C9 127.8(15) . . ?
N13 C11 C12 117.2(17) . . ?
N13 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
N14 C12 C11 127.1(18) . . ?
N14 C12 H12 116.5 . . ?
C11 C12 H12 116.5 . . ?
C14 C13 N14 122.3(18) . . ?
C14 C13 H13 118.9 . . ?
N14 C13 H13 118.9 . . ?
N13 C14 C13 122.0(16) . . ?
N13 C14 C15 116.2(13) . . ?
C13 C14 C15 121.6(16) . . ?
N15 C15 N16 122.6(16) . . ?
N15 C15 C14 115.1(14) . . ?
N16 C15 C14 122.3(16) . . ?
N9 C16 C17 121.8(16) . . ?
N9 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
N10 C17 C16 124.3(14) . . ?
N10 C17 H17 117.8 . . ?
C16 C17 H17 117.8 . . ?
N10 C18 C19 120.4(17) . . ?
N10 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
N9 C19 C18 123.4(14) . . ?
N9 C19 C20 113.9(13) . . ?
C18 C19 C20 122.6(14) . . ?
N11 C20 N12 123.3(14) . . ?
N11 C20 C19 115.0(13) . . ?
N12 C20 C19 121.7(14) . . ?
N18 C21 C22 121.2(18) . . ?
N18 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
N17 C22 C21 120(2) . . ?
N17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N18 C23 C24 120.3(17) . . ?
N18 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
N17 C24 C23 121.8(18) . . ?
N17 C24 C25 114.2(14) . . ?
C23 C24 C25 123.9(16) . . ?
N19 C25 N20 123.4(15) . . ?
N19 C25 C24 111.1(14) . . ?
N20 C25 C24 125.5(14) . . ?
N21 C26 C27 123.2(15) . . ?
N21 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
N22 C27 C26 119.4(15) . . ?
N22 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
N22 C28 C29 120.7(16) . . ?
N22 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 N21 119.4(13) . . ?
C28 C29 C30 125.4(14) . . ?
N21 C29 C30 115.2(13) . . ?
N23 C30 N24 122.5(14) . . ?
N23 C30 C29 111.7(12) . . ?
N24 C30 C29 125.8(14) . . ?
N28 C35 N27 126.1(13) . . ?
N28 C35 C34' 116.9(16) . . ?
N27 C35 C34' 116.7(16) . . ?
N28 C35 C34 113.6(16) . . ?
N27 C35 C34 120.2(15) . . ?
O1 C36 C38 115.5(11) . . ?
O1 C36 H36A 108.4 . . ?
C38 C36 H36A 108.4 . . ?
O1 C36 H36B 108.4 . . ?
C38 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
O2 C37 C38 116.0(13) . . ?
O2 C37 H37A 108.3 . . ?
C38 C37 H37A 108.3 . . ?
O2 C37 H37B 108.3 . . ?
C38 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C40 C38 C36 104.4(12) . . ?
C40 C38 C39 108.3(13) . . ?
C36 C38 C39 111.1(12) . . ?
C40 C38 C37 110.2(13) . . ?
C36 C38 C37 109.1(12) . . ?
C39 C38 C37 113.3(12) . . ?
O3 C39 C38 115.5(11) . . ?
O3 C39 H39A 108.4 . . ?
C38 C39 H39A 108.4 . . ?
O3 C39 H39B 108.4 . . ?
C38 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C41 C40 C38 119.9(16) . . ?
C41 C40 H40A 107.4 . . ?
C38 C40 H40A 107.4 . . ?
C41 C40 H40B 107.4 . . ?
C38 C40 H40B 107.4 . . ?
H40A C40 H40B 106.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O5 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
N19 Ni3 O11 N23 -179.6(10) . . . . ?
N24 Ni3 O11 N23 2.1(10) . . . . ?
N19 Ni3 O11 Gd4 2.3(8) . . . . ?
N24 Ni3 O11 Gd4 -176.0(8) . . . . ?
Gd3 O6 N3 C5 -170.6(10) . . . . ?
Gd3 O6 N3 Ni1 15.5(15) . . . 2_656 ?
Gd1 O7 N7 C10 125.1(11) . . . . ?
Gd3 O7 N7 C10 11.2(15) . . . . ?
Gd1 O7 N7 Ni2 -54.5(9) . . . . ?
Gd3 O7 N7 Ni2 -168.4(5) . . . . ?
Gd1 O8 N11 C20 118.2(12) . . . . ?
Gd1 O8 N11 Ni2 -58.2(11) . . . . ?
Gd4 O9 N15 C15 -96.3(14) . . . . ?
Gd1 O9 N15 C15 122.8(11) . . . . ?
Gd4 O9 N15 Ni2 111.8(9) . . . . ?
Gd1 O9 N15 Ni2 -29.0(10) . . . . ?
N19 Ni3 N17 C22 -178.0(18) . . . . ?
N24 Ni3 N17 C22 0.4(19) . . . . ?
N19 Ni3 N17 C24 8.9(13) . . . . ?
N24 Ni3 N17 C24 -172.6(13) . . . . ?
Gd4 O10 N19 C25 -167.5(12) . . . . ?
Gd4 O10 N19 Ni3 5.6(19) . . . . ?
O11 Ni3 N19 C25 168.3(15) . . . . ?
N17 Ni3 N19 C25 -9.0(15) . . . . ?
O11 Ni3 N19 O10 -4.6(14) . . . . ?
N17 Ni3 N19 O10 178.2(15) . . . . ?
Ni3 O11 N23 C30 -0.1(15) . . . . ?
Gd4 O11 N23 C30 178.1(10) . . . . ?
Ni3 O11 N23 Ni1 153.2(7) . . . . ?
Gd4 O11 N23 Ni1 -28.5(14) . . . . ?
O11 Ni3 N24 C30 -3.5(12) . . . . ?
N17 Ni3 N24 C30 173.9(12) . . . . ?
C34 N25 C32 C31 0.00(8) . . . . ?
N25 C32 C31 N26 0.00(10) . . . . ?
C32 C31 N26 C33 0.00(10) . . . . ?
C31 N26 C33 C34 0.00(8) . . . . ?
C32 N25 C34 C33 0.00(3) . . . . ?
C32 N25 C34 C35 -163.7(14) . . . . ?
N26 C33 C34 N25 0.00(3) . . . . ?
N26 C33 C34 C35 166.3(12) . . . . ?
C34' C32' N25' C31' 0.00(3) . . . . ?
C32' N25' C31' C33' 0.00(3) . . . . ?
N25' C31' C33' N26' 0.00(3) . . . . ?
C31' C33' N26' C34' 0.00(3) . . . . ?
N25' C32' C34' N26' 0.00(3) . . . . ?
N25' C32' C34' C35 171.9(12) . . . . ?
C33' N26' C34' C32' 0.00(3) . . . . ?
C33' N26' C34' C35 -173.0(11) . . . . ?
Ni1 O13 N27 C35 -88.1(16) . . . . ?
Gd2 O13 N27 C35 82(2) . . . . ?
Gd3 O13 N27 C35 158.5(16) 2_656 . . . ?
Ni1 O13 N27 Gd3 113.4(6) . . . 2_656 ?
Gd2 O13 N27 Gd3 -76.6(12) . . . 2_656 ?
Gd3 O14 N29 O15 -5(2) . . . . ?
Gd3 O14 N29 O16 176(2) . . . . ?
Gd3 O15 N29 O14 5(2) . . . . ?
Gd3 O15 N29 O16 -175.6(16) . . . . ?
Gd4 O17 N30 O19 169(3) . . . . ?
Gd4 O17 N30 O18 -5(2) . . . . ?
Gd4 O18 N30 O17 5(2) . . . . ?
Gd4 O18 N30 O19 -170(2) . . . . ?
C4 N1 C1 C2 -1(3) . . . . ?
Ni1 N1 C1 C2 174.3(15) 2_656 . . . ?
C3 N2 C2 C1 -1(4) . . . . ?
N1 C1 C2 N2 1(3) . . . . ?
C2 N2 C3 C4 0(3) . . . . ?
C1 N1 C4 C3 0(3) . . . . ?
Ni1 N1 C4 C3 -176.1(14) 2_656 . . . ?
C1 N1 C4 C5 -179.0(15) . . . . ?
Ni1 N1 C4 C5 5.0(18) 2_656 . . . ?
N2 C3 C4 N1 1(3) . . . . ?
N2 C3 C4 C5 179.5(18) . . . . ?
O6 N3 C5 N4 5(2) . . . . ?
Ni1 N3 C5 N4 179.9(12) 2_656 . . . ?
O6 N3 C5 C4 -173.9(12) . . . . ?
Ni1 N3 C5 C4 0.7(19) 2_656 . . . ?
N1 C4 C5 N3 -4(2) . . . . ?
C3 C4 C5 N3 177.2(17) . . . . ?
N1 C4 C5 N4 176.8(15) . . . . ?
C3 C4 C5 N4 -2(3) . . . . ?
C8 N6 C6 C7 -1(3) . . . . ?
C9 N5 C7 C6 -2(2) . . . . ?
Ni2 N5 C7 C6 -174.4(13) . . . . ?
N6 C6 C7 N5 1(3) . . . . ?
C6 N6 C8 C9 1(3) . . . . ?
C7 N5 C9 C8 2(2) . . . . ?
Ni2 N5 C9 C8 175.7(13) . . . . ?
C7 N5 C9 C10 178.1(14) . . . . ?
Ni2 N5 C9 C10 -8.1(17) . . . . ?
N6 C8 C9 N5 -2(3) . . . . ?
N6 C8 C9 C10 -177.6(17) . . . . ?
O7 N7 C10 N8 0(2) . . . . ?
Ni2 N7 C10 N8 180.0(10) . . . . ?
O7 N7 C10 C9 -179.3(11) . . . . ?
Ni2 N7 C10 C9 0.2(18) . . . . ?
Gd3 N8 C10 N7 -11(2) . . . . ?
Gd3 N8 C10 C9 168.4(12) . . . . ?
N5 C9 C10 N7 5(2) . . . . ?
C8 C9 C10 N7 -178.5(16) . . . . ?
N5 C9 C10 N8 -174.3(15) . . . . ?
C8 C9 C10 N8 2(3) . . . . ?
C14 N13 C11 C12 0(2) . . . . ?
Ni2 N13 C11 C12 174.6(10) . . . . ?
C13 N14 C12 C11 0(3) . . . . ?
N13 C11 C12 N14 0(3) . . . . ?
C12 N14 C13 C14 0(3) . . . . ?
C11 N13 C14 C13 0(3) . . . . ?
Ni2 N13 C14 C13 -175.0(15) . . . . ?
C11 N13 C14 C15 174.7(14) . . . . ?
Ni2 N13 C14 C15 -0.7(19) . . . . ?
N14 C13 C14 N13 0(3) . . . . ?
N14 C13 C14 C15 -174.4(16) . . . . ?
O9 N15 C15 N16 12(2) . . . . ?
Ni2 N15 C15 N16 165.4(13) . . . . ?
O9 N15 C15 C14 -168.9(12) . . . . ?
Ni2 N15 C15 C14 -15.8(18) . . . . ?
N13 C14 C15 N15 11(2) . . . . ?
C13 C14 C15 N15 -174.8(16) . . . . ?
N13 C14 C15 N16 -170.4(16) . . . . ?
C13 C14 C15 N16 4(3) . . . . ?
C19 N9 C16 C17 -1(3) . . . . ?
Ni2 N9 C16 C17 174.6(13) . . . . ?
C18 N10 C17 C16 0(3) . . . . ?
N9 C16 C17 N10 1(3) . . . . ?
C17 N10 C18 C19 -1(3) . . . . ?
C16 N9 C19 C18 1(3) . . . . ?
Ni2 N9 C19 C18 -175.7(13) . . . . ?
C16 N9 C19 C20 -176.6(15) . . . . ?
Ni2 N9 C19 C20 7.2(18) . . . . ?
N10 C18 C19 N9 0(3) . . . . ?
N10 C18 C19 C20 177.2(16) . . . . ?
O8 N11 C20 N12 0(2) . . . . ?
Ni2 N11 C20 N12 176.5(12) . . . . ?
Gd1 N11 C20 N12 59(2) . . . . ?
O8 N11 C20 C19 178.5(13) . . . . ?
Ni2 N11 C20 C19 -4.7(18) . . . . ?
Gd1 N11 C20 C19 -122.6(12) . . . . ?
N9 C19 C20 N11 -2(2) . . . . ?
C18 C19 C20 N11 -178.9(16) . . . . ?
N9 C19 C20 N12 177.0(15) . . . . ?
C18 C19 C20 N12 0(3) . . . . ?
C23 N18 C21 C22 1(3) . . . . ?
C24 N17 C22 C21 -3(3) . . . . ?
Ni3 N17 C22 C21 -175.2(15) . . . . ?
N18 C21 C22 N17 2(3) . . . . ?
C21 N18 C23 C24 -1(3) . . . . ?
C22 N17 C24 C23 2(3) . . . . ?
Ni3 N17 C24 C23 175.5(15) . . . . ?
C22 N17 C24 C25 178.4(17) . . . . ?
Ni3 N17 C24 C25 -8(2) . . . . ?
N18 C23 C24 N17 0(3) . . . . ?
N18 C23 C24 C25 -176.0(17) . . . . ?
O10 N19 C25 N20 2(3) . . . . ?
Ni3 N19 C25 N20 -171.9(15) . . . . ?
O10 N19 C25 C24 -179.6(15) . . . . ?
Ni3 N19 C25 C24 7(2) . . . . ?
N17 C24 C25 N19 1(2) . . . . ?
C23 C24 C25 N19 177.8(18) . . . . ?
N17 C24 C25 N20 179.6(18) . . . . ?
C23 C24 C25 N20 -4(3) . . . . ?
C29 N21 C26 C27 2(2) . . . . ?
Ni1 N21 C26 C27 173.3(12) . . . . ?
C28 N22 C27 C26 3(3) . . . . ?
N21 C26 C27 N22 -4(3) . . . . ?
C27 N22 C28 C29 -1(3) . . . . ?
N22 C28 C29 N21 -1(3) . . . . ?
N22 C28 C29 C30 -177.4(16) . . . . ?
C26 N21 C29 C28 0(2) . . . . ?
Ni1 N21 C29 C28 -172.3(12) . . . . ?
C26 N21 C29 C30 177.5(14) . . . . ?
Ni1 N21 C29 C30 4.8(16) . . . . ?
O11 N23 C30 N24 -3(2) . . . . ?
Ni1 N23 C30 N24 -158.9(13) . . . . ?
O11 N23 C30 C29 178.3(12) . . . . ?
Ni1 N23 C30 C29 22.7(18) . . . . ?
Ni3 N24 C30 N23 5(2) . . . . ?
Ni3 N24 C30 C29 -176.9(13) . . . . ?
C28 C29 C30 N23 159.7(16) . . . . ?
N21 C29 C30 N23 -17(2) . . . . ?
C28 C29 C30 N24 -19(3) . . . . ?
N21 C29 C30 N24 164.3(15) . . . . ?
O13 N27 C35 N28 4(3) . . . . ?
Gd3 N27 C35 N28 113(3) 2_656 . . . ?
O13 N27 C35 C34' 177.9(13) . . . . ?
Gd3 N27 C35 C34' -73(4) 2_656 . . . ?
O13 N27 C35 C34 179.5(13) . . . . ?
Gd3 N27 C35 C34 -72(4) 2_656 . . . ?
C32' C34' C35 N28 164.8(12) . . . . ?
N26' C34' C35 N28 -22.7(19) . . . . ?
C32' C34' C35 N27 -10(2) . . . . ?
N26' C34' C35 N27 162.6(14) . . . . ?
C32' C34' C35 C34 -168(8) . . . . ?
N26' C34' C35 C34 4(7) . . . . ?
N25 C34 C35 N28 -161.7(12) . . . . ?
C33 C34 C35 N28 33.3(18) . . . . ?
N25 C34 C35 N27 22(2) . . . . ?
C33 C34 C35 N27 -142.9(15) . . . . ?
N25 C34 C35 C34' 44(7) . . . . ?
C33 C34 C35 C34' -121(7) . . . . ?
Gd1 O1 C36 C38 -74.3(12) . . . . ?
Gd2 O1 C36 C38 53.0(15) 2_656 . . . ?
Gd3 O1 C36 C38 168.8(9) . . . . ?
Gd2 O2 C37 C38 -84.7(12) . . . . ?
Gd1 O2 C37 C38 38.7(18) . . . . ?
Gd4 O2 C37 C38 166.9(9) . . . . ?
O1 C36 C38 C40 -165.9(12) . . . . ?
O1 C36 C38 C39 -49.4(17) . . . . ?
O1 C36 C38 C37 76.2(16) . . . . ?
O2 C37 C38 C40 -167.7(12) . . . . ?
O2 C37 C38 C36 -53.6(17) . . . . ?
O2 C37 C38 C39 70.8(16) . . . . ?
Gd2 O3 C39 C38 -86.8(11) 2_656 . . . ?
Gd1 O3 C39 C38 167.9(9) 2_656 . . . ?
Gd2 O3 C39 C38 52.3(13) . . . . ?
C40 C38 C39 O3 -172.0(11) . . . . ?
C36 C38 C39 O3 73.9(15) . . . . ?
C37 C38 C39 O3 -49.4(17) . . . . ?
C36 C38 C40 C41 -168.0(16) . . . . ?
C39 C38 C40 C41 73(2) . . . . ?
C37 C38 C40 C41 -51(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
C39 H39B O4 0.99 2.66 3.193(16) 114.1 2_656
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
C42 H42A N3 0.98 2.70 3.40(3) 129.2 .
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656

_refine_diff_density_max         4.458
_refine_diff_density_min         -3.162
_refine_diff_density_rms         0.291

_shelxl_version_number           2013-2

