# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_at2830ra
_database_code_depnum_ccdc_archive 'CCDC 1849653'
_audit_update_record             
;
2018-08-21 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84 H82 N16 Ni6 O16 Y, 0.5(Cl O4), 0.5 (N O3), 2.5(H2 O), 1.4(C2 N H3)'
_chemical_formula_sum            'C86.80 H91.20 Cl0.50 N17.90 Ni6 O22 Y'
_chemical_formula_weight         2196.07

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'
Cl Cl 0.1484 0.1585 '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'
Y Y -2.7962 3.5667 '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                   13.078(6)
_cell_length_b                   17.030(9)
_cell_length_c                   22.287(9)
_cell_angle_alpha                81.20(5)
_cell_angle_beta                 78.03(4)
_cell_angle_gamma                75.30(4)
_cell_volume                     4670(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    82(2)
_cell_measurement_reflns_used    2735
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      25.49

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             2258
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.892
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      82(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur R with Ruby CCD detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35517
_diffrn_reflns_av_unetI/netI     0.2708
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.750
_diffrn_reflns_theta_max         25.624
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17476
_reflns_number_gt                7521
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Diamond - Crystal and Molecular Structure Visualization'
_computing_publication_material  SHELXL-2018/1
_refine_special_details          
;      
The diffraction was very weak and some restrains were used during refining of this strucure.
DFIX restrains for Cl-O and O-O distances were used to obtain correct model of ClO4-. 
In the NO3- anions N-O and O-O distances were restrained (DFIX) and were forced to be in one plane(FLAT).
One of the acetonitrile molecules (N1X) were restrained (SAME instruction) to be the
same as other acetonitrile in this structure. Also ISOR restrains were used to prevent
some of the atoms (C2G C2H C1D C6G) from becoming non-positive-definite.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)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         17476
_refine_ls_number_parameters     1264
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.2277
_refine_ls_R_factor_gt           0.0962
_refine_ls_wR_factor_ref         0.1904
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y Y 0.50285(8) 0.25568(6) 0.24687(5) 0.0250(3) Uani 1 1 d . . . . .
Ni1 Ni 0.54170(10) 0.07004(8) 0.27276(6) 0.0279(4) Uani 1 1 d . . . . .
Ni2 Ni 0.51121(10) 0.17447(8) 0.37732(6) 0.0268(4) Uani 1 1 d . . . . .
Ni3 Ni 0.34666(10) 0.36834(8) 0.36721(6) 0.0280(4) Uani 1 1 d . . . . .
Ni4 Ni 0.37490(10) 0.42590(8) 0.20953(6) 0.0311(4) Uani 1 1 d . . . . .
Ni5 Ni 0.58465(10) 0.35171(8) 0.12836(6) 0.0297(4) Uani 1 1 d . . . . .
Ni6 Ni 0.65889(10) 0.14141(8) 0.12821(6) 0.0256(3) Uani 1 1 d . . . . .
C1A C 0.8360(7) 0.0179(6) 0.1630(4) 0.024(3) Uani 1 1 d . . . . .
C2A C 0.9193(8) -0.0493(7) 0.1827(5) 0.032(3) Uani 1 1 d . . . . .
C3A C 0.9216(9) -0.1102(7) 0.2324(5) 0.048(3) Uani 1 1 d . . . . .
H3A H 0.857796 -0.113340 0.261235 0.058 Uiso 1 1 calc R U . . .
C4A C 1.0169(9) -0.1661(7) 0.2397(5) 0.051(4) Uani 1 1 d . . . . .
H4A H 1.018874 -0.207411 0.273611 0.061 Uiso 1 1 calc R U . . .
C5A C 1.1098(10) -0.1611(8) 0.1967(6) 0.058(4) Uani 1 1 d . . . . .
H5A H 1.174757 -0.199813 0.201927 0.070 Uiso 1 1 calc R U . . .
C6A C 1.1110(8) -0.1020(8) 0.1468(5) 0.050(4) Uani 1 1 d . . . . .
H6A H 1.175193 -0.099301 0.118219 0.060 Uiso 1 1 calc R U . . .
C7A C 1.0149(8) -0.0467(6) 0.1400(5) 0.033(3) Uani 1 1 d . . . . .
C8A C 0.9919(9) 0.0222(6) 0.0920(5) 0.033(3) Uani 1 1 d . . . . .
C9A C 1.0049(8) 0.1133(7) 0.0087(5) 0.036(3) Uani 1 1 d . . . . .
C10A C 1.0662(8) 0.1450(7) -0.0432(5) 0.041(3) Uani 1 1 d . . . . .
H10A H 1.139963 0.118988 -0.053677 0.049 Uiso 1 1 calc R U . . .
C11A C 1.0245(8) 0.2122(7) -0.0798(5) 0.047(3) Uani 1 1 d . . . . .
H11A H 1.068375 0.232167 -0.115470 0.056 Uiso 1 1 calc R U . . .
C12A C 0.9164(8) 0.2515(7) -0.0644(5) 0.044(3) Uani 1 1 d . . . . .
H12A H 0.887128 0.298485 -0.089843 0.053 Uiso 1 1 calc R U . . .
C13A C 0.8532(8) 0.2239(6) -0.0141(5) 0.032(3) Uani 1 1 d . . . . .
H13A H 0.780034 0.251824 -0.004324 0.038 Uiso 1 1 calc R U . . .
C14A C 0.8945(8) 0.1537(6) 0.0243(5) 0.029(3) Uani 1 1 d . . . . .
C15A C 0.8821(8) 0.0609(7) 0.1086(5) 0.032(3) Uani 1 1 d . . . . .
N1A N 0.7319(6) 0.0443(5) 0.1835(4) 0.029(2) Uani 1 1 d . . . . .
N2A N 1.0548(6) 0.0456(5) 0.0437(4) 0.037(2) Uani 1 1 d . . . . .
N3A N 0.8310(6) 0.1239(5) 0.0755(4) 0.028(2) Uani 1 1 d . . . . .
O1A O 0.6827(5) 0.0031(4) 0.2315(3) 0.0293(18) Uani 1 1 d . . . . .
C1B C 0.2131(8) 0.2809(6) 0.4560(5) 0.031(3) Uani 1 1 d . . . . .
C2B C 0.1535(8) 0.2331(7) 0.5038(5) 0.036(3) Uani 1 1 d . . . . .
C3B C 0.1847(9) 0.1577(7) 0.5345(5) 0.046(3) Uani 1 1 d . . . . .
H3B H 0.257258 0.127978 0.526598 0.056 Uiso 1 1 calc R U . . .
C4B C 0.1075(9) 0.1244(7) 0.5781(6) 0.059(4) Uani 1 1 d . . . . .
H4B H 0.126663 0.071267 0.599067 0.071 Uiso 1 1 calc R U . . .
C5B C 0.0028(10) 0.1713(9) 0.5897(6) 0.065(4) Uani 1 1 d . . . . .
H5B H -0.048875 0.149776 0.619765 0.079 Uiso 1 1 calc R U . . .
C6B C -0.0291(9) 0.2483(8) 0.5591(6) 0.057(4) Uani 1 1 d . . . . .
H6B H -0.101061 0.279032 0.567810 0.068 Uiso 1 1 calc R U . . .
C7B C 0.0457(9) 0.2788(8) 0.5160(5) 0.045(3) Uani 1 1 d . . . . .
C8B C 0.0358(8) 0.3561(7) 0.4769(5) 0.038(3) Uani 1 1 d . . . . .
C9B C -0.0237(9) 0.4832(7) 0.4297(6) 0.042(3) Uani 1 1 d . . . . .
C10B C -0.1091(9) 0.5518(9) 0.4222(6) 0.058(4) Uani 1 1 d . . . . .
H10B H -0.178028 0.552364 0.446604 0.069 Uiso 1 1 calc R U . . .
C11B C -0.0943(9) 0.6173(8) 0.3805(6) 0.059(4) Uani 1 1 d . . . . .
H11B H -0.152484 0.662955 0.375745 0.071 Uiso 1 1 calc R U . . .
C12B C 0.0094(9) 0.6166(7) 0.3441(6) 0.052(4) Uani 1 1 d . . . . .
H12B H 0.019578 0.661915 0.314743 0.062 Uiso 1 1 calc R U . . .
C13B C 0.0941(8) 0.5519(6) 0.3509(5) 0.036(3) Uani 1 1 d . . . . .
H13B H 0.162564 0.553004 0.326303 0.043 Uiso 1 1 calc R U . . .
C14B C 0.0816(8) 0.4834(7) 0.3938(5) 0.039(3) Uani 1 1 d . . . . .
C15B C 0.1403(8) 0.3558(7) 0.4409(5) 0.034(3) Uani 1 1 d . . . . .
N1B N 0.3118(6) 0.2686(5) 0.4274(4) 0.030(2) Uani 1 1 d . . . . .
N2B N -0.0455(7) 0.4184(6) 0.4727(5) 0.045(3) Uani 1 1 d . . . . .
N3B N 0.1659(6) 0.4162(5) 0.4007(4) 0.030(2) Uani 1 1 d . . . . .
O1B O 0.3818(5) 0.2027(4) 0.4437(3) 0.0317(18) Uani 1 1 d . . . . .
C1C C 0.3513(7) 0.5351(6) 0.3633(5) 0.027(3) Uani 1 1 d . . . . .
C2C C 0.3289(7) 0.6244(6) 0.3611(5) 0.026(3) Uani 1 1 d . . . . .
C3C C 0.3047(8) 0.6846(6) 0.3142(5) 0.035(3) Uani 1 1 d . . . . .
H3C H 0.302747 0.671130 0.274658 0.042 Uiso 1 1 calc R U . . .
C4C C 0.2832(8) 0.7659(6) 0.3259(5) 0.035(3) Uani 1 1 d . . . . .
H4C H 0.264957 0.808356 0.294268 0.042 Uiso 1 1 calc R U . . .
C5C C 0.2881(7) 0.7859(7) 0.3842(5) 0.031(3) Uani 1 1 d . . . . .
H5C H 0.274263 0.841620 0.391040 0.037 Uiso 1 1 calc R U . . .
C6C C 0.3130(7) 0.7253(7) 0.4317(5) 0.031(3) Uani 1 1 d . . . . .
H6C H 0.315983 0.738721 0.471026 0.037 Uiso 1 1 calc R U . . .
C7C C 0.3333(8) 0.6448(6) 0.4198(5) 0.028(3) Uani 1 1 d . . . . .
C8C C 0.3529(7) 0.5678(6) 0.4609(5) 0.026(3) Uani 1 1 d . . . . .
C9C C 0.3741(7) 0.4764(6) 0.5440(5) 0.026(3) Uani 1 1 d . . . . .
C10C C 0.3799(7) 0.4582(7) 0.6080(5) 0.034(3) Uani 1 1 d . . . . .
H10C H 0.377973 0.501063 0.631184 0.041 Uiso 1 1 calc R U . . .
C11C C 0.3879(8) 0.3820(7) 0.6363(5) 0.034(3) Uani 1 1 d . . . . .
H11C H 0.389266 0.371948 0.679308 0.041 Uiso 1 1 calc R U . . .
C12C C 0.3945(7) 0.3167(7) 0.6025(5) 0.038(3) Uani 1 1 d . . . . .
H12C H 0.402199 0.262685 0.622659 0.046 Uiso 1 1 calc R U . . .
C13C C 0.3897(7) 0.3309(6) 0.5400(5) 0.027(3) Uani 1 1 d . . . . .
H13C H 0.392900 0.286895 0.517581 0.033 Uiso 1 1 calc R U . . .
C14C C 0.3800(7) 0.4110(6) 0.5097(5) 0.026(3) Uani 1 1 d . . . . .
C15C C 0.3616(7) 0.5021(6) 0.4253(5) 0.021(2) Uani 1 1 d . . . . .
N1C N 0.3567(6) 0.4829(5) 0.3251(4) 0.024(2) Uani 1 1 d . . . . .
N2C N 0.3606(6) 0.5566(5) 0.5200(4) 0.026(2) Uani 1 1 d . . . . .
N3C N 0.3735(6) 0.4257(5) 0.4486(4) 0.027(2) Uani 1 1 d . . . . .
O1C O 0.3404(5) 0.5130(4) 0.2687(3) 0.0325(18) Uani 1 1 d . . . . .
C1D C 0.6029(7) 0.1893(6) 0.0095(5) 0.022(2) Uani 1 1 d . U . . .
C2D C 0.5896(7) 0.2177(6) -0.0541(5) 0.026(3) Uani 1 1 d . . . . .
C3D C 0.5722(8) 0.2957(6) -0.0856(5) 0.034(3) Uani 1 1 d . . . . .
H3D H 0.569246 0.341956 -0.065805 0.041 Uiso 1 1 calc R U . . .
C4D C 0.5593(8) 0.3041(7) -0.1470(5) 0.039(3) Uani 1 1 d . . . . .
H4D H 0.546313 0.356736 -0.169469 0.047 Uiso 1 1 calc R U . . .
C5D C 0.5656(8) 0.2351(7) -0.1752(5) 0.035(3) Uani 1 1 d . . . . .
H5D H 0.556529 0.242418 -0.217044 0.041 Uiso 1 1 calc R U . . .
C6D C 0.5844(8) 0.1564(7) -0.1456(5) 0.037(3) Uani 1 1 d . . . . .
H6D H 0.588894 0.110474 -0.166325 0.044 Uiso 1 1 calc R U . . .
C7D C 0.5965(7) 0.1478(6) -0.0831(5) 0.026(3) Uani 1 1 d . . . . .
C8D C 0.6160(7) 0.0735(6) -0.0405(5) 0.025(3) Uani 1 1 d . . . . .
C9D C 0.6462(7) -0.0549(6) 0.0048(5) 0.029(3) Uani 1 1 d . . . . .
C10D C 0.6631(7) -0.1404(6) 0.0016(5) 0.030(3) Uani 1 1 d . . . . .
H10D H 0.665207 -0.159170 -0.036733 0.035 Uiso 1 1 calc R U . . .
C11D C 0.6761(8) -0.1955(7) 0.0516(6) 0.040(3) Uani 1 1 d . . . . .
H11D H 0.685526 -0.251982 0.048424 0.049 Uiso 1 1 calc R U . . .
C12D C 0.6757(7) -0.1684(6) 0.1087(5) 0.029(3) Uani 1 1 d . . . . .
H12D H 0.683733 -0.206944 0.144039 0.035 Uiso 1 1 calc R U . . .
C13D C 0.6637(7) -0.0868(6) 0.1135(5) 0.026(3) Uani 1 1 d . . . . .
H13D H 0.665490 -0.070008 0.151958 0.031 Uiso 1 1 calc R U . . .
C14D C 0.6489(8) -0.0280(6) 0.0627(5) 0.028(3) Uani 1 1 d . . . . .
C15D C 0.6165(7) 0.1010(6) 0.0177(5) 0.023(2) Uani 1 1 d . . . . .
N1D N 0.6087(6) 0.2239(5) 0.0565(4) 0.024(2) Uani 1 1 d . . . . .
N2D N 0.6307(6) -0.0028(5) -0.0477(4) 0.030(2) Uani 1 1 d . . . . .
N3D N 0.6362(6) 0.0528(5) 0.0677(4) 0.026(2) Uani 1 1 d . . . . .
O1D O 0.6048(5) 0.3031(4) 0.0484(3) 0.0301(18) Uani 1 1 d . . . . .
C1E C 0.4312(8) 0.1306(6) 0.1701(5) 0.031(3) Uani 1 1 d . . . . .
H1EA H 0.443026 0.138788 0.124439 0.037 Uiso 1 1 calc R U . . .
H1EB H 0.365043 0.170546 0.185617 0.037 Uiso 1 1 calc R U . . .
C2E C 0.4155(8) 0.0457(6) 0.1914(5) 0.031(3) Uani 1 1 d . . . . .
H2EA H 0.347545 0.040372 0.181274 0.037 Uiso 1 1 calc R U . . .
H2EB H 0.475250 0.005601 0.169887 0.037 Uiso 1 1 calc R U . . .
C3E C 0.3318(8) 0.1253(6) 0.3401(5) 0.034(3) Uani 1 1 d . . . . .
H3EA H 0.267119 0.168834 0.351484 0.040 Uiso 1 1 calc R U . . .
H3EB H 0.346208 0.088742 0.377922 0.040 Uiso 1 1 calc R U . . .
C4E C 0.3110(7) 0.0766(6) 0.2934(5) 0.035(3) Uani 1 1 d . . . . .
H4EA H 0.265638 0.038835 0.315345 0.042 Uiso 1 1 calc R U . . .
H4EB H 0.270888 0.114622 0.263503 0.042 Uiso 1 1 calc R U . . .
C5E C 0.4670(8) -0.0668(6) 0.3473(5) 0.033(3) Uani 1 1 d . . . . .
H5EA H 0.403512 -0.042672 0.377042 0.040 Uiso 1 1 calc R U . . .
H5EB H 0.491790 -0.125136 0.361851 0.040 Uiso 1 1 calc R U . . .
C6E C 0.4378(9) -0.0584(6) 0.2838(5) 0.040(3) Uani 1 1 d . . . . .
H6EA H 0.498748 -0.088701 0.255548 0.048 Uiso 1 1 calc R U . . .
H6EB H 0.375066 -0.081993 0.286429 0.048 Uiso 1 1 calc R U . . .
N1E N 0.4122(6) 0.0286(5) 0.2594(4) 0.027(2) Uani 1 1 d . . . . .
O1E O 0.5196(5) 0.1458(4) 0.1907(3) 0.0251(17) Uani 1 1 d . . . . .
O2E O 0.4202(5) 0.1605(4) 0.3152(3) 0.0275(17) Uani 1 1 d . . . . .
O3E O 0.5520(5) -0.0243(4) 0.3425(3) 0.0349(19) Uani 1 1 d . . . . .
H3E H 0.545707 -0.004344 0.375705 0.052 Uiso 1 1 calc R U . . .
C1F C 0.7208(8) 0.1109(6) 0.3156(5) 0.029(3) Uani 1 1 d . . . . .
H1FA H 0.778912 0.110531 0.279184 0.035 Uiso 1 1 calc R U . . .
H1FB H 0.721185 0.053591 0.332425 0.035 Uiso 1 1 calc R U . . .
C2F C 0.7421(7) 0.1565(6) 0.3650(4) 0.026(3) Uani 1 1 d . . . . .
H2FA H 0.797791 0.119900 0.386814 0.031 Uiso 1 1 calc R U . . .
H2FB H 0.769954 0.204529 0.344426 0.031 Uiso 1 1 calc R U . . .
C3F C 0.5862(7) 0.3226(6) 0.3580(4) 0.026(3) Uani 1 1 d . . . . .
H3FA H 0.564204 0.381164 0.364541 0.031 Uiso 1 1 calc R U . . .
H3FB H 0.646637 0.315675 0.322744 0.031 Uiso 1 1 calc R U . . .
C4F C 0.6234(8) 0.2730(6) 0.4154(5) 0.032(3) Uani 1 1 d . . . . .
H4FA H 0.690484 0.285945 0.420594 0.039 Uiso 1 1 calc R U . . .
H4FB H 0.568146 0.288014 0.452081 0.039 Uiso 1 1 calc R U . . .
C5F C 0.6389(8) 0.1305(6) 0.4693(5) 0.033(3) Uani 1 1 d . . . . .
H5FA H 0.579422 0.156148 0.500679 0.040 Uiso 1 1 calc R U . . .
H5FB H 0.707028 0.122002 0.484791 0.040 Uiso 1 1 calc R U . . .
C6F C 0.6220(8) 0.0486(6) 0.4586(5) 0.036(3) Uani 1 1 d . . . . .
H6FA H 0.688512 0.017717 0.434494 0.043 Uiso 1 1 calc R U . . .
H6FB H 0.606331 0.016027 0.498713 0.043 Uiso 1 1 calc R U . . .
N1F N 0.6425(6) 0.1843(5) 0.4111(4) 0.032(2) Uani 1 1 d . . . . .
O1F O 0.6206(5) 0.1486(4) 0.2973(3) 0.0279(17) Uani 1 1 d . . . . .
O2F O 0.4986(5) 0.2980(4) 0.3438(3) 0.0245(17) Uani 1 1 d . . . . .
O3F O 0.5349(5) 0.0608(4) 0.4259(3) 0.0312(18) Uani 1 1 d . . . . .
C1G C 0.3711(8) 0.3380(6) 0.1107(5) 0.037(3) Uani 1 1 d . . . . .
H1GA H 0.383268 0.286013 0.092719 0.045 Uiso 1 1 calc R U . . .
H1GB H 0.393004 0.379273 0.077534 0.045 Uiso 1 1 calc R U . . .
C2G C 0.2521(8) 0.3663(7) 0.1380(5) 0.039(3) Uani 1 1 d . U . . .
H2GA H 0.212072 0.391566 0.104082 0.047 Uiso 1 1 calc R U . . .
H2GB H 0.224083 0.318180 0.158171 0.047 Uiso 1 1 calc R U . . .
C3G C 0.2348(8) 0.3244(6) 0.2760(5) 0.038(3) Uani 1 1 d . . . . .
H3GA H 0.193235 0.310697 0.317086 0.046 Uiso 1 1 calc R U . . .
H3GB H 0.249887 0.277080 0.252063 0.046 Uiso 1 1 calc R U . . .
C4G C 0.1685(9) 0.3997(7) 0.2425(5) 0.051(3) Uani 1 1 d . . . . .
H4GA H 0.103529 0.386255 0.234465 0.061 Uiso 1 1 calc R U . . .
H4GB H 0.145023 0.444704 0.269167 0.061 Uiso 1 1 calc R U . . .
C5G C 0.2866(10) 0.5386(7) 0.1141(6) 0.053(4) Uani 1 1 d . . . . .
H5GA H 0.299923 0.510499 0.076522 0.063 Uiso 1 1 calc R U . . .
H5GB H 0.267178 0.598151 0.102145 0.063 Uiso 1 1 calc R U . . .
C6G C 0.1939(9) 0.5124(7) 0.1607(5) 0.054(4) Uani 1 1 d . U . . .
H6GA H 0.172094 0.546821 0.195303 0.065 Uiso 1 1 calc R U . . .
H6GB H 0.131123 0.518807 0.140588 0.065 Uiso 1 1 calc R U . . .
N1G N 0.2317(7) 0.4263(5) 0.1839(4) 0.040(3) Uani 1 1 d . . . . .
O1G O 0.4341(5) 0.3265(4) 0.1584(3) 0.0296(18) Uani 1 1 d . . . . .
O2G O 0.3346(5) 0.3403(4) 0.2832(3) 0.0279(17) Uani 1 1 d . . . . .
O3G O 0.3791(6) 0.5187(4) 0.1403(3) 0.043(2) Uani 1 1 d . . . . .
H3G H 0.432015 0.498375 0.114422 0.065 Uiso 1 1 calc R U . . .
C1H C 0.5865(7) 0.4503(6) 0.2199(5) 0.032(3) Uani 1 1 d . . . . .
H1HA H 0.581539 0.458291 0.263584 0.039 Uiso 1 1 calc R U . . .
H1HB H 0.548527 0.501815 0.199147 0.039 Uiso 1 1 calc R U . . .
C2H C 0.7057(8) 0.4303(6) 0.1886(5) 0.034(3) Uani 1 1 d . U . . .
H2HA H 0.731335 0.481394 0.177272 0.041 Uiso 1 1 calc R U . . .
H2HB H 0.749170 0.394616 0.218052 0.041 Uiso 1 1 calc R U . . .
C3H C 0.7608(8) 0.2477(6) 0.1826(5) 0.037(3) Uani 1 1 d . . . . .
H3HA H 0.813311 0.194432 0.181093 0.045 Uiso 1 1 calc R U . . .
H3HB H 0.750135 0.264735 0.224415 0.045 Uiso 1 1 calc R U . . .
C4H C 0.8045(8) 0.3106(7) 0.1353(5) 0.040(3) Uani 1 1 d . . . . .
H4HA H 0.868503 0.320907 0.147014 0.048 Uiso 1 1 calc R U . . .
H4HB H 0.826464 0.289532 0.094386 0.048 Uiso 1 1 calc R U . . .
C5H C 0.6317(9) 0.5044(7) 0.0685(5) 0.045(3) Uani 1 1 d . . . . .
H5HA H 0.616488 0.542761 0.100183 0.054 Uiso 1 1 calc R U . . .
H5HB H 0.636799 0.536253 0.027405 0.054 Uiso 1 1 calc R U . . .
C6H C 0.7377(8) 0.4420(6) 0.0734(5) 0.040(3) Uani 1 1 d . . . . .
H6HA H 0.759402 0.409413 0.037811 0.048 Uiso 1 1 calc R U . . .
H6HB H 0.795100 0.470186 0.073682 0.048 Uiso 1 1 calc R U . . .
N1H N 0.7207(7) 0.3881(5) 0.1317(4) 0.035(2) Uani 1 1 d . . . . .
O1H O 0.5370(5) 0.3872(4) 0.2170(3) 0.0261(17) Uani 1 1 d . . . . .
O2H O 0.6598(5) 0.2393(4) 0.1706(3) 0.0264(17) Uani 1 1 d . . . . .
O3H O 0.5470(6) 0.4624(4) 0.0776(3) 0.0359(19) Uani 1 1 d . . . . .
N1 N 0.1680(12) -0.0202(9) 0.4427(7) 0.127(6) Uani 1 1 d D . . . .
C1 C 0.0990(14) 0.0346(10) 0.4347(8) 0.097(6) Uani 1 1 d D . . . .
C2 C 0.0213(13) 0.1042(11) 0.4287(8) 0.149(9) Uani 1 1 d D . . . .
H2A H 0.008786 0.115015 0.386003 0.224 Uiso 1 1 calc R U . . .
H2B H 0.044470 0.150017 0.439125 0.224 Uiso 1 1 calc R U . . .
H2C H -0.045282 0.097625 0.456528 0.224 Uiso 1 1 calc R U . . .
N1X N -0.1342(19) 0.4961(17) 0.2732(13) 0.067(8) Uiso 0.4 1 d D . P A 1
C1X C -0.134(3) 0.554(2) 0.2395(17) 0.084(12) Uiso 0.4 1 d D . P A 1
C2X C -0.171(3) 0.623(2) 0.2034(19) 0.138(18) Uiso 0.4 1 d D . P A 1
H2XA H -0.156672 0.669957 0.217146 0.206 Uiso 0.4 1 calc R U P A 1
H2XB H -0.249053 0.630258 0.206291 0.206 Uiso 0.4 1 calc R U P A 1
H2XC H -0.135764 0.617022 0.160502 0.206 Uiso 0.4 1 calc R U P A 1
O1W O 0.7152(7) -0.1566(6) 0.3385(5) 0.063(3) Uani 0.75 1 d . . P . .
H1WA H 0.654386 -0.123593 0.351071 0.095 Uiso 0.75 1 d R U P . .
H1WB H 0.712985 -0.173139 0.303813 0.095 Uiso 0.75 1 d R U P . .
Cl1 Cl 0.0060(9) 0.2186(10) 0.2652(7) 0.252(14) Uani 0.5 1 d D . P B 1
O1T O -0.0688(18) 0.2795(13) 0.2645(12) 0.129(10) Uiso 0.5 1 d D . P B 1
O2T O -0.0225(16) 0.1516(13) 0.2729(11) 0.152(12) Uani 0.5 1 d D . P B 1
O3T O 0.0719(18) 0.2162(15) 0.2142(9) 0.134(12) Uani 0.5 1 d D . P B 1
O4T O 0.0506(14) 0.2225(14) 0.3109(9) 0.166(14) Uani 0.5 1 d D . P B 1
N1S N -0.125(3) 0.348(3) 0.3376(16) 0.18(3) Uiso 0.25 1 d D . P C 2
O1S O -0.107(9) 0.307(4) 0.388(2) 0.44(7) Uiso 0.25 1 d D . P C 2
O2S O -0.133(4) 0.423(3) 0.331(2) 0.17(2) Uiso 0.25 1 d D . P C 2
O3S O -0.133(3) 0.314(2) 0.2947(16) 0.066(10) Uiso 0.25 1 d D . P C 2
N1O N 0.092(3) 0.170(2) 0.171(2) 0.14(3) Uiso 0.25 1 d D . P D 3
O1O O 0.095(7) 0.192(5) 0.115(2) 0.37(6) Uiso 0.25 1 d D . P D 3
O2O O 0.027(4) 0.129(3) 0.200(3) 0.19(3) Uiso 0.25 1 d D . P D 3
O3O O 0.155(4) 0.189(4) 0.197(3) 0.17(3) Uiso 0.25 1 d D . P D 3
O2W O 0.102(3) -0.018(2) 0.2884(18) 0.099(14) Uiso 0.25 1 d . . P E 4
O3W O -0.027(5) 0.301(4) 0.334(3) 0.14(2) Uiso 0.25 1 d . . P F 5
O4W O 0.079(3) 0.307(2) 0.0459(18) 0.096(13) Uiso 0.25 1 d . . P G 6
O5W O -0.088(6) 0.593(5) 0.072(4) 0.09(2) Uiso 0.125 1 d . . P H 7
O6W O 0.069(6) 0.393(5) -0.011(4) 0.09(2) Uiso 0.125 1 d . . P I 8
O7W O -0.003(3) 0.288(2) 0.2191(18) 0.074(11) Uiso 0.25 1 d . . P J 9
O8W O -0.223(3) 0.732(2) 0.2438(17) 0.081(12) Uiso 0.25 1 d . . P K 10
O10W O -0.313(4) 0.774(3) 0.259(2) 0.142(19) Uiso 0.25 1 d . . P K 10


_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
Y O1E 2.348(6) . ?
Y O2E 2.358(7) . ?
Y O2G 2.362(6) . ?
Y O1H 2.364(7) . ?
Y O2H 2.364(6) . ?
Y O2F 2.366(6) . ?
Y O1G 2.368(7) . ?
Y O1F 2.372(7) . ?
Y Ni5 3.031(2) . ?
Y Ni2 3.034(2) . ?
Y Ni4 3.045(2) . ?
Y Ni1 3.055(2) . ?
Ni1 O1A 2.024(6) . ?
Ni1 O3E 2.057(7) . ?
Ni1 O1F 2.076(7) . ?
Ni1 N1E 2.082(8) . ?
Ni1 O2E 2.091(6) . ?
Ni1 O1E 2.099(7) . ?
Ni2 O1B 2.012(6) . ?
Ni2 O3F 2.051(7) . ?
Ni2 N1F 2.066(8) . ?
Ni2 O1F 2.071(6) . ?
Ni2 O2E 2.078(7) . ?
Ni2 O2F 2.099(6) . ?
Ni3 O2G 2.048(7) . ?
Ni3 O2F 2.051(6) . ?
Ni3 N1C 2.055(8) . ?
Ni3 N1B 2.082(9) . ?
Ni3 N3B 2.299(8) . ?
Ni3 N3C 2.313(8) . ?
Ni4 O3G 2.035(8) . ?
Ni4 O1C 2.038(6) . ?
Ni4 N1G 2.067(9) . ?
Ni4 O1G 2.079(6) . ?
Ni4 O1H 2.088(6) . ?
Ni4 O2G 2.097(7) . ?
Ni5 O1D 2.018(7) . ?
Ni5 O3H 2.045(7) . ?
Ni5 N1H 2.046(8) . ?
Ni5 O1G 2.074(6) . ?
Ni5 O1H 2.078(6) . ?
Ni5 O2H 2.097(6) . ?
Ni6 O2H 2.041(7) . ?
Ni6 O1E 2.042(6) . ?
Ni6 N1A 2.057(8) . ?
Ni6 N1D 2.059(8) . ?
Ni6 N3D 2.280(8) . ?
Ni6 N3A 2.281(8) . ?
C1A N1A 1.325(11) . ?
C1A C15A 1.421(13) . ?
C1A C2A 1.450(13) . ?
C2A C3A 1.396(14) . ?
C2A C7A 1.412(12) . ?
C3A C4A 1.385(14) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.396(14) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.381(14) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.387(13) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.478(14) . ?
C8A N2A 1.287(12) . ?
C8A C15A 1.417(13) . ?
C9A N2A 1.385(12) . ?
C9A C10A 1.385(13) . ?
C9A C14A 1.428(13) . ?
C10A C11A 1.363(14) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.397(13) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.347(12) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.417(13) . ?
C13A H13A 0.9500 . ?
C14A N3A 1.376(11) . ?
C15A N3A 1.320(12) . ?
N1A O1A 1.328(9) . ?
C1B N1B 1.296(11) . ?
C1B C15B 1.426(14) . ?
C1B C2B 1.455(14) . ?
C2B C3B 1.366(14) . ?
C2B C7B 1.420(14) . ?
C3B C4B 1.414(14) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.394(15) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.388(16) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.364(14) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.455(15) . ?
C8B N2B 1.305(13) . ?
C8B C15B 1.433(13) . ?
C9B N2B 1.394(13) . ?
C9B C10B 1.413(15) . ?
C9B C14B 1.442(14) . ?
C10B C11B 1.365(16) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.426(15) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.366(14) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.412(14) . ?
C13B H13B 0.9500 . ?
C14B N3B 1.388(12) . ?
C15B N3B 1.320(12) . ?
N1B O1B 1.312(9) . ?
C1C N1C 1.302(12) . ?
C1C C15C 1.430(13) . ?
C1C C2C 1.470(13) . ?
C2C C3C 1.374(13) . ?
C2C C7C 1.421(13) . ?
C3C C4C 1.397(13) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.409(13) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.389(13) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.385(13) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.479(13) . ?
C8C N2C 1.324(12) . ?
C8C C15C 1.436(13) . ?
C9C N2C 1.369(11) . ?
C9C C14C 1.423(13) . ?
C9C C10C 1.427(13) . ?
C10C C11C 1.342(13) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.412(14) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.390(13) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.412(13) . ?
C13C H13C 0.9500 . ?
C14C N3C 1.363(12) . ?
C15C N3C 1.308(11) . ?
N1C O1C 1.322(9) . ?
C1D N1D 1.301(11) . ?
C1D C15D 1.456(13) . ?
C1D C2D 1.459(13) . ?
C2D C3D 1.392(13) . ?
C2D C7D 1.414(13) . ?
C3D C4D 1.394(13) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.392(13) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.387(13) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.416(13) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.462(13) . ?
C8D N2D 1.293(11) . ?
C8D C15D 1.448(13) . ?
C9D N2D 1.373(12) . ?
C9D C10D 1.426(13) . ?
C9D C14D 1.445(13) . ?
C10D C11D 1.352(13) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.418(14) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.377(13) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.403(13) . ?
C13D H13D 0.9500 . ?
C14D N3D 1.362(11) . ?
C15D N3D 1.308(12) . ?
N1D O1D 1.322(9) . ?
C1E O1E 1.423(11) . ?
C1E C2E 1.503(12) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2E N1E 1.492(11) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E O2E 1.411(10) . ?
C3E C4E 1.529(13) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E N1E 1.490(11) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C5E O3E 1.451(11) . ?
C5E C6E 1.517(13) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C6E N1E 1.476(12) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
O3E H3E 0.8400 . ?
C1F O1F 1.417(10) . ?
C1F C2F 1.546(12) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C2F N1F 1.502(11) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C3F O2F 1.422(10) . ?
C3F C4F 1.518(12) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C4F N1F 1.482(12) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C5F N1F 1.468(12) . ?
C5F C6F 1.528(13) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C6F O3F 1.431(12) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C1G O1G 1.436(11) . ?
C1G C2G 1.530(12) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C2G N1G 1.492(12) . ?
C2G H2GA 0.9900 . ?
C2G H2GB 0.9900 . ?
C3G O2G 1.442(10) . ?
C3G C4G 1.538(14) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C4G N1G 1.469(12) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
C5G O3G 1.394(12) . ?
C5G C6G 1.535(14) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C6G N1G 1.473(13) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
O3G H3G 0.8400 . ?
C1H O1H 1.405(11) . ?
C1H C2H 1.543(12) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C2H N1H 1.506(12) . ?
C2H H2HA 0.9900 . ?
C2H H2HB 0.9900 . ?
C3H O2H 1.446(11) . ?
C3H C4H 1.516(13) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C4H N1H 1.490(12) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C5H O3H 1.430(11) . ?
C5H C6H 1.531(13) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C6H N1H 1.482(12) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
N1 C1 1.143(17) . ?
C1 C2 1.360(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N1X C1X 1.15(2) . ?
C1X C2X 1.35(2) . ?
C2X H2XA 0.9800 . ?
C2X H2XB 0.9800 . ?
C2X H2XC 0.9800 . ?
O1W H1WA 0.8698 . ?
O1W H1WB 0.8700 . ?
Cl1 O1T 1.233(19) . ?
Cl1 O2T 1.266(18) . ?
Cl1 O3T 1.275(18) . ?
Cl1 O4T 1.293(19) . ?
N1S O3S 1.233(18) . ?
N1S O2S 1.238(18) . ?
N1S O1S 1.252(18) . ?
N1O O3O 1.233(18) . ?
N1O O2O 1.248(18) . ?
N1O O1O 1.252(18) . ?
O8W O10W 1.22(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1E Y O2E 73.9(2) . . ?
O1E Y O2G 122.3(2) . . ?
O2E Y O2G 79.2(2) . . ?
O1E Y O1H 132.2(2) . . ?
O2E Y O1H 152.6(2) . . ?
O2G Y O1H 78.4(2) . . ?
O1E Y O2H 68.4(2) . . ?
O2E Y O2H 132.1(2) . . ?
O2G Y O2H 146.9(2) . . ?
O1H Y O2H 73.7(2) . . ?
O1E Y O2F 146.8(2) . . ?
O2E Y O2F 78.3(2) . . ?
O2G Y O2F 68.4(2) . . ?
O1H Y O2F 78.9(2) . . ?
O2H Y O2F 121.8(2) . . ?
O1E Y O1G 79.8(2) . . ?
O2E Y O1G 122.7(2) . . ?
O2G Y O1G 73.6(2) . . ?
O1H Y O1G 64.8(2) . . ?
O2H Y O1G 78.6(2) . . ?
O2F Y O1G 131.6(2) . . ?
O1E Y O1F 77.7(2) . . ?
O2E Y O1F 64.6(2) . . ?
O2G Y O1F 132.1(2) . . ?
O1H Y O1F 122.5(2) . . ?
O2H Y O1F 79.0(2) . . ?
O2F Y O1F 74.2(2) . . ?
O1G Y O1F 152.7(2) . . ?
O1E Y Ni5 89.10(16) . . ?
O2E Y Ni5 160.74(16) . . ?
O2G Y Ni5 103.35(17) . . ?
O1H Y Ni5 43.12(16) . . ?
O2H Y Ni5 43.59(15) . . ?
O2F Y Ni5 120.64(16) . . ?
O1G Y Ni5 43.03(16) . . ?
O1F Y Ni5 121.28(16) . . ?
O1E Y Ni2 103.17(17) . . ?
O2E Y Ni2 43.12(16) . . ?
O2G Y Ni2 89.25(16) . . ?
O1H Y Ni2 120.97(17) . . ?
O2H Y Ni2 120.36(16) . . ?
O2F Y Ni2 43.61(16) . . ?
O1G Y Ni2 160.78(15) . . ?
O1F Y Ni2 42.91(15) . . ?
Ni5 Y Ni2 154.25(6) . . ?
O1E Y Ni4 121.28(16) . . ?
O2E Y Ni4 121.23(16) . . ?
O2G Y Ni4 43.39(16) . . ?
O1H Y Ni4 43.16(15) . . ?
O2H Y Ni4 103.53(16) . . ?
O2F Y Ni4 88.68(16) . . ?
O1G Y Ni4 42.95(15) . . ?
O1F Y Ni4 160.71(16) . . ?
Ni5 Y Ni4 60.16(6) . . ?
Ni2 Y Ni4 126.59(6) . . ?
O1E Y Ni1 43.29(16) . . ?
O2E Y Ni1 43.08(14) . . ?
O2G Y Ni1 120.80(17) . . ?
O1H Y Ni1 160.43(15) . . ?
O2H Y Ni1 88.99(16) . . ?
O2F Y Ni1 103.48(17) . . ?
O1G Y Ni1 121.55(17) . . ?
O1F Y Ni1 42.71(16) . . ?
Ni5 Y Ni1 126.64(6) . . ?
Ni2 Y Ni1 60.02(6) . . ?
Ni4 Y Ni1 154.66(6) . . ?
O1A Ni1 O3E 84.8(3) . . ?
O1A Ni1 O1F 90.9(3) . . ?
O3E Ni1 O1F 103.6(3) . . ?
O1A Ni1 N1E 111.2(3) . . ?
O3E Ni1 N1E 83.9(3) . . ?
O1F Ni1 N1E 157.4(3) . . ?
O1A Ni1 O2E 165.2(3) . . ?
O3E Ni1 O2E 101.7(3) . . ?
O1F Ni1 O2E 74.7(2) . . ?
N1E Ni1 O2E 82.9(3) . . ?
O1A Ni1 O1E 91.9(3) . . ?
O3E Ni1 O1E 165.8(3) . . ?
O1F Ni1 O1E 90.3(2) . . ?
N1E Ni1 O1E 84.5(3) . . ?
O2E Ni1 O1E 84.9(3) . . ?
O1A Ni1 Y 117.4(2) . . ?
O3E Ni1 Y 142.9(2) . . ?
O1F Ni1 Y 50.80(18) . . ?
N1E Ni1 Y 111.3(2) . . ?
O2E Ni1 Y 50.39(18) . . ?
O1E Ni1 Y 50.09(17) . . ?
O1B Ni2 O3F 84.8(3) . . ?
O1B Ni2 N1F 107.1(3) . . ?
O3F Ni2 N1F 84.1(3) . . ?
O1B Ni2 O1F 167.9(3) . . ?
O3F Ni2 O1F 99.6(3) . . ?
N1F Ni2 O1F 84.6(3) . . ?
O1B Ni2 O2E 93.1(3) . . ?
O3F Ni2 O2E 101.2(3) . . ?
N1F Ni2 O2E 159.6(3) . . ?
O1F Ni2 O2E 75.1(3) . . ?
O1B Ni2 O2F 91.4(3) . . ?
O3F Ni2 O2F 167.3(3) . . ?
N1F Ni2 O2F 85.4(3) . . ?
O1F Ni2 O2F 86.5(2) . . ?
O2E Ni2 O2F 91.1(2) . . ?
O1B Ni2 Y 119.1(2) . . ?
O3F Ni2 Y 140.7(2) . . ?
N1F Ni2 Y 113.7(2) . . ?
O1F Ni2 Y 51.25(18) . . ?
O2E Ni2 Y 50.85(18) . . ?
O2F Ni2 Y 51.02(18) . . ?
O2G Ni3 O2F 80.8(2) . . ?
O2G Ni3 N1C 87.3(3) . . ?
O2F Ni3 N1C 104.1(3) . . ?
O2G Ni3 N1B 103.3(3) . . ?
O2F Ni3 N1B 87.3(3) . . ?
N1C Ni3 N1B 165.7(3) . . ?
O2G Ni3 N3B 96.8(3) . . ?
O2F Ni3 N3B 165.8(3) . . ?
N1C Ni3 N3B 89.7(3) . . ?
N1B Ni3 N3B 79.6(3) . . ?
O2G Ni3 N3C 166.7(3) . . ?
O2F Ni3 N3C 98.9(3) . . ?
N1C Ni3 N3C 79.8(3) . . ?
N1B Ni3 N3C 89.9(3) . . ?
N3B Ni3 N3C 86.6(3) . . ?
O2G Ni3 Y 40.36(17) . . ?
O2F Ni3 Y 40.49(18) . . ?
N1C Ni3 Y 98.0(2) . . ?
N1B Ni3 Y 96.3(2) . . ?
N3B Ni3 Y 135.3(2) . . ?
N3C Ni3 Y 138.07(19) . . ?
O3G Ni4 O1C 86.5(3) . . ?
O3G Ni4 N1G 83.3(4) . . ?
O1C Ni4 N1G 106.5(3) . . ?
O3G Ni4 O1G 99.8(3) . . ?
O1C Ni4 O1G 169.0(3) . . ?
N1G Ni4 O1G 83.4(3) . . ?
O3G Ni4 O1H 101.2(3) . . ?
O1C Ni4 O1H 95.0(3) . . ?
N1G Ni4 O1H 158.3(3) . . ?
O1G Ni4 O1H 75.0(3) . . ?
O3G Ni4 O2G 167.6(3) . . ?
O1C Ni4 O2G 90.2(3) . . ?
N1G Ni4 O2G 86.2(3) . . ?
O1G Ni4 O2G 85.4(3) . . ?
O1H Ni4 O2G 91.0(3) . . ?
O3G Ni4 Y 140.5(2) . . ?
O1C Ni4 Y 119.0(2) . . ?
N1G Ni4 Y 113.5(3) . . ?
O1G Ni4 Y 50.89(19) . . ?
O1H Ni4 Y 50.74(18) . . ?
O2G Ni4 Y 50.70(16) . . ?
O1D Ni5 O3H 85.7(3) . . ?
O1D Ni5 N1H 109.0(3) . . ?
O3H Ni5 N1H 83.5(3) . . ?
O1D Ni5 O1G 92.4(3) . . ?
O3H Ni5 O1G 101.2(3) . . ?
N1H Ni5 O1G 158.5(3) . . ?
O1D Ni5 O1H 167.1(3) . . ?
O3H Ni5 O1H 100.2(3) . . ?
N1H Ni5 O1H 83.2(3) . . ?
O1G Ni5 O1H 75.3(2) . . ?
O1D Ni5 O2H 91.0(3) . . ?
O3H Ni5 O2H 166.7(3) . . ?
N1H Ni5 O2H 85.3(3) . . ?
O1G Ni5 O2H 91.8(3) . . ?
O1H Ni5 O2H 85.6(2) . . ?
O1D Ni5 Y 117.95(19) . . ?
O3H Ni5 Y 141.1(2) . . ?
N1H Ni5 Y 113.2(3) . . ?
O1G Ni5 Y 51.18(19) . . ?
O1H Ni5 Y 51.04(18) . . ?
O2H Ni5 Y 51.02(17) . . ?
O2H Ni6 O1E 80.9(2) . . ?
O2H Ni6 N1A 102.6(3) . . ?
O1E Ni6 N1A 88.5(3) . . ?
O2H Ni6 N1D 87.1(3) . . ?
O1E Ni6 N1D 102.2(3) . . ?
N1A Ni6 N1D 166.6(3) . . ?
O2H Ni6 N3D 167.6(3) . . ?
O1E Ni6 N3D 98.3(3) . . ?
N1A Ni6 N3D 89.8(3) . . ?
N1D Ni6 N3D 81.0(3) . . ?
O2H Ni6 N3A 96.6(3) . . ?
O1E Ni6 N3A 168.1(3) . . ?
N1A Ni6 N3A 80.6(3) . . ?
N1D Ni6 N3A 89.2(3) . . ?
N3D Ni6 N3A 86.7(3) . . ?
O2H Ni6 Y 40.68(17) . . ?
O1E Ni6 Y 40.20(17) . . ?
N1A Ni6 Y 97.0(2) . . ?
N1D Ni6 Y 96.3(2) . . ?
N3D Ni6 Y 137.26(19) . . ?
N3A Ni6 Y 136.1(2) . . ?
N1A C1A C15A 117.3(9) . . ?
N1A C1A C2A 134.5(10) . . ?
C15A C1A C2A 108.2(9) . . ?
C3A C2A C7A 118.8(10) . . ?
C3A C2A C1A 133.8(10) . . ?
C7A C2A C1A 107.4(9) . . ?
C4A C3A C2A 120.2(11) . . ?
C4A C3A H3A 119.9 . . ?
C2A C3A H3A 119.9 . . ?
C3A C4A C5A 119.3(11) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C6A C5A C4A 122.5(11) . . ?
C6A C5A H5A 118.8 . . ?
C4A C5A H5A 118.8 . . ?
C5A C6A C7A 117.6(10) . . ?
C5A C6A H6A 121.2 . . ?
C7A C6A H6A 121.2 . . ?
C6A C7A C2A 121.7(10) . . ?
C6A C7A C8A 129.6(10) . . ?
C2A C7A C8A 108.7(9) . . ?
N2A C8A C15A 124.3(10) . . ?
N2A C8A C7A 129.6(10) . . ?
C15A C8A C7A 106.2(9) . . ?
N2A C9A C10A 118.2(10) . . ?
N2A C9A C14A 123.5(10) . . ?
C10A C9A C14A 118.2(10) . . ?
C11A C10A C9A 122.3(10) . . ?
C11A C10A H10A 118.8 . . ?
C9A C10A H10A 118.8 . . ?
C10A C11A C12A 119.3(10) . . ?
C10A C11A H11A 120.4 . . ?
C12A C11A H11A 120.4 . . ?
C13A C12A C11A 121.0(11) . . ?
C13A C12A H12A 119.5 . . ?
C11A C12A H12A 119.5 . . ?
C12A C13A C14A 120.7(10) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
N3A C14A C13A 121.6(9) . . ?
N3A C14A C9A 119.9(10) . . ?
C13A C14A C9A 118.5(9) . . ?
N3A C15A C8A 124.0(10) . . ?
N3A C15A C1A 126.3(9) . . ?
C8A C15A C1A 109.6(10) . . ?
C1A N1A O1A 120.0(8) . . ?
C1A N1A Ni6 113.5(7) . . ?
O1A N1A Ni6 126.1(6) . . ?
C8A N2A C9A 113.5(9) . . ?
C15A N3A C14A 114.6(9) . . ?
C15A N3A Ni6 102.2(6) . . ?
C14A N3A Ni6 143.1(7) . . ?
N1A O1A Ni1 113.4(5) . . ?
N1B C1B C15B 118.9(10) . . ?
N1B C1B C2B 133.9(10) . . ?
C15B C1B C2B 107.3(9) . . ?
C3B C2B C7B 120.9(11) . . ?
C3B C2B C1B 131.3(10) . . ?
C7B C2B C1B 107.8(11) . . ?
C2B C3B C4B 119.2(10) . . ?
C2B C3B H3B 120.4 . . ?
C4B C3B H3B 120.4 . . ?
C5B C4B C3B 118.4(12) . . ?
C5B C4B H4B 120.8 . . ?
C3B C4B H4B 120.8 . . ?
C6B C5B C4B 122.6(12) . . ?
C6B C5B H5B 118.7 . . ?
C4B C5B H5B 118.7 . . ?
C7B C6B C5B 118.2(12) . . ?
C7B C6B H6B 120.9 . . ?
C5B C6B H6B 120.9 . . ?
C6B C7B C2B 120.6(12) . . ?
C6B C7B C8B 130.4(11) . . ?
C2B C7B C8B 108.9(10) . . ?
N2B C8B C15B 122.1(11) . . ?
N2B C8B C7B 131.6(10) . . ?
C15B C8B C7B 106.3(10) . . ?
N2B C9B C10B 117.7(11) . . ?
N2B C9B C14B 122.9(10) . . ?
C10B C9B C14B 119.3(12) . . ?
C11B C10B C9B 121.1(12) . . ?
C11B C10B H10B 119.4 . . ?
C9B C10B H10B 119.4 . . ?
C10B C11B C12B 119.4(11) . . ?
C10B C11B H11B 120.3 . . ?
C12B C11B H11B 120.3 . . ?
C13B C12B C11B 121.0(12) . . ?
C13B C12B H12B 119.5 . . ?
C11B C12B H12B 119.5 . . ?
C12B C13B C14B 120.9(11) . . ?
C12B C13B H13B 119.5 . . ?
C14B C13B H13B 119.5 . . ?
N3B C14B C13B 122.0(10) . . ?
N3B C14B C9B 119.8(10) . . ?
C13B C14B C9B 118.1(10) . . ?
N3B C15B C1B 125.0(10) . . ?
N3B C15B C8B 125.3(10) . . ?
C1B C15B C8B 109.6(10) . . ?
C1B N1B O1B 119.8(9) . . ?
C1B N1B Ni3 113.5(7) . . ?
O1B N1B Ni3 126.0(6) . . ?
C8B N2B C9B 115.1(9) . . ?
C15B N3B C14B 114.8(9) . . ?
C15B N3B Ni3 102.8(7) . . ?
C14B N3B Ni3 142.4(8) . . ?
N1B O1B Ni2 113.0(5) . . ?
N1C C1C C15C 116.3(9) . . ?
N1C C1C C2C 136.1(10) . . ?
C15C C1C C2C 107.4(9) . . ?
C3C C2C C7C 120.6(9) . . ?
C3C C2C C1C 130.8(10) . . ?
C7C C2C C1C 108.6(9) . . ?
C2C C3C C4C 118.4(10) . . ?
C2C C3C H3C 120.8 . . ?
C4C C3C H3C 120.8 . . ?
C3C C4C C5C 120.8(10) . . ?
C3C C4C H4C 119.6 . . ?
C5C C4C H4C 119.6 . . ?
C6C C5C C4C 121.0(10) . . ?
C6C C5C H5C 119.5 . . ?
C4C C5C H5C 119.5 . . ?
C7C C6C C5C 117.8(10) . . ?
C7C C6C H6C 121.1 . . ?
C5C C6C H6C 121.1 . . ?
C6C C7C C2C 121.4(10) . . ?
C6C C7C C8C 131.1(10) . . ?
C2C C7C C8C 107.4(9) . . ?
N2C C8C C15C 123.3(10) . . ?
N2C C8C C7C 129.1(10) . . ?
C15C C8C C7C 107.6(9) . . ?
N2C C9C C14C 124.4(10) . . ?
N2C C9C C10C 117.4(10) . . ?
C14C C9C C10C 118.2(10) . . ?
C11C C10C C9C 121.8(11) . . ?
C11C C10C H10C 119.1 . . ?
C9C C10C H10C 119.1 . . ?
C10C C11C C12C 120.3(10) . . ?
C10C C11C H11C 119.9 . . ?
C12C C11C H11C 119.9 . . ?
C13C C12C C11C 120.4(11) . . ?
C13C C12C H12C 119.8 . . ?
C11C C12C H12C 119.8 . . ?
C12C C13C C14C 119.9(10) . . ?
C12C C13C H13C 120.1 . . ?
C14C C13C H13C 120.1 . . ?
N3C C14C C13C 120.3(10) . . ?
N3C C14C C9C 120.2(10) . . ?
C13C C14C C9C 119.5(10) . . ?
N3C C15C C1C 127.7(10) . . ?
N3C C15C C8C 123.4(10) . . ?
C1C C15C C8C 108.9(9) . . ?
C1C N1C O1C 116.9(8) . . ?
C1C N1C Ni3 113.9(7) . . ?
O1C N1C Ni3 126.7(7) . . ?
C8C N2C C9C 112.9(9) . . ?
C15C N3C C14C 115.7(9) . . ?
C15C N3C Ni3 100.2(7) . . ?
C14C N3C Ni3 143.0(7) . . ?
N1C O1C Ni4 113.2(6) . . ?
N1D C1D C15D 117.2(9) . . ?
N1D C1D C2D 135.0(10) . . ?
C15D C1D C2D 107.7(9) . . ?
C3D C2D C7D 121.8(10) . . ?
C3D C2D C1D 131.4(10) . . ?
C7D C2D C1D 106.9(9) . . ?
C2D C3D C4D 118.3(10) . . ?
C2D C3D H3D 120.8 . . ?
C4D C3D H3D 120.8 . . ?
C5D C4D C3D 119.6(10) . . ?
C5D C4D H4D 120.2 . . ?
C3D C4D H4D 120.2 . . ?
C6D C5D C4D 123.7(10) . . ?
C6D C5D H5D 118.1 . . ?
C4D C5D H5D 118.1 . . ?
C5D C6D C7D 116.7(10) . . ?
C5D C6D H6D 121.7 . . ?
C7D C6D H6D 121.7 . . ?
C2D C7D C6D 119.9(10) . . ?
C2D C7D C8D 111.1(9) . . ?
C6D C7D C8D 129.0(10) . . ?
N2D C8D C15D 122.7(10) . . ?
N2D C8D C7D 132.0(10) . . ?
C15D C8D C7D 105.2(9) . . ?
N2D C9D C10D 118.4(10) . . ?
N2D C9D C14D 123.5(9) . . ?
C10D C9D C14D 118.1(10) . . ?
C11D C10D C9D 122.0(10) . . ?
C11D C10D H10D 119.0 . . ?
C9D C10D H10D 119.0 . . ?
C10D C11D C12D 119.6(10) . . ?
C10D C11D H11D 120.2 . . ?
C12D C11D H11D 120.2 . . ?
C13D C12D C11D 120.6(10) . . ?
C13D C12D H12D 119.7 . . ?
C11D C12D H12D 119.7 . . ?
C12D C13D C14D 121.2(10) . . ?
C12D C13D H13D 119.4 . . ?
C14D C13D H13D 119.4 . . ?
N3D C14D C13D 121.1(10) . . ?
N3D C14D C9D 120.5(10) . . ?
C13D C14D C9D 118.4(9) . . ?
N3D C15D C8D 124.7(9) . . ?
N3D C15D C1D 126.0(9) . . ?
C8D C15D C1D 109.0(9) . . ?
C1D N1D O1D 118.0(8) . . ?
C1D N1D Ni6 113.1(6) . . ?
O1D N1D Ni6 127.2(6) . . ?
C8D N2D C9D 114.1(9) . . ?
C15D N3D C14D 114.4(9) . . ?
C15D N3D Ni6 101.7(6) . . ?
C14D N3D Ni6 143.2(7) . . ?
N1D O1D Ni5 113.0(6) . . ?
O1E C1E C2E 112.5(8) . . ?
O1E C1E H1EA 109.1 . . ?
C2E C1E H1EA 109.1 . . ?
O1E C1E H1EB 109.1 . . ?
C2E C1E H1EB 109.1 . . ?
H1EA C1E H1EB 107.8 . . ?
N1E C2E C1E 109.7(8) . . ?
N1E C2E H2EA 109.7 . . ?
C1E C2E H2EA 109.7 . . ?
N1E C2E H2EB 109.7 . . ?
C1E C2E H2EB 109.7 . . ?
H2EA C2E H2EB 108.2 . . ?
O2E C3E C4E 110.7(8) . . ?
O2E C3E H3EA 109.5 . . ?
C4E C3E H3EA 109.5 . . ?
O2E C3E H3EB 109.5 . . ?
C4E C3E H3EB 109.5 . . ?
H3EA C3E H3EB 108.1 . . ?
N1E C4E C3E 112.4(8) . . ?
N1E C4E H4EA 109.1 . . ?
C3E C4E H4EA 109.1 . . ?
N1E C4E H4EB 109.1 . . ?
C3E C4E H4EB 109.1 . . ?
H4EA C4E H4EB 107.9 . . ?
O3E C5E C6E 107.9(8) . . ?
O3E C5E H5EA 110.1 . . ?
C6E C5E H5EA 110.1 . . ?
O3E C5E H5EB 110.1 . . ?
C6E C5E H5EB 110.1 . . ?
H5EA C5E H5EB 108.4 . . ?
N1E C6E C5E 109.9(8) . . ?
N1E C6E H6EA 109.7 . . ?
C5E C6E H6EA 109.7 . . ?
N1E C6E H6EB 109.7 . . ?
C5E C6E H6EB 109.7 . . ?
H6EA C6E H6EB 108.2 . . ?
C6E N1E C4E 113.4(8) . . ?
C6E N1E C2E 116.0(8) . . ?
C4E N1E C2E 110.8(8) . . ?
C6E N1E Ni1 102.9(6) . . ?
C4E N1E Ni1 109.2(6) . . ?
C2E N1E Ni1 103.4(6) . . ?
C1E O1E Ni6 117.1(6) . . ?
C1E O1E Ni1 108.1(5) . . ?
Ni6 O1E Ni1 112.8(3) . . ?
C1E O1E Y 122.6(5) . . ?
Ni6 O1E Y 105.6(3) . . ?
Ni1 O1E Y 86.6(2) . . ?
C3E O2E Ni2 116.4(6) . . ?
C3E O2E Ni1 107.0(5) . . ?
Ni2 O2E Ni1 93.9(3) . . ?
C3E O2E Y 152.1(6) . . ?
Ni2 O2E Y 86.0(2) . . ?
Ni1 O2E Y 86.5(2) . . ?
C5E O3E Ni1 110.6(6) . . ?
C5E O3E H3E 109.5 . . ?
Ni1 O3E H3E 107.9 . . ?
O1F C1F C2F 111.2(7) . . ?
O1F C1F H1FA 109.4 . . ?
C2F C1F H1FA 109.4 . . ?
O1F C1F H1FB 109.4 . . ?
C2F C1F H1FB 109.4 . . ?
H1FA C1F H1FB 108.0 . . ?
N1F C2F C1F 112.2(8) . . ?
N1F C2F H2FA 109.2 . . ?
C1F C2F H2FA 109.2 . . ?
N1F C2F H2FB 109.2 . . ?
C1F C2F H2FB 109.2 . . ?
H2FA C2F H2FB 107.9 . . ?
O2F C3F C4F 111.5(8) . . ?
O2F C3F H3FA 109.3 . . ?
C4F C3F H3FA 109.3 . . ?
O2F C3F H3FB 109.3 . . ?
C4F C3F H3FB 109.3 . . ?
H3FA C3F H3FB 108.0 . . ?
N1F C4F C3F 111.1(8) . . ?
N1F C4F H4FA 109.4 . . ?
C3F C4F H4FA 109.4 . . ?
N1F C4F H4FB 109.4 . . ?
C3F C4F H4FB 109.4 . . ?
H4FA C4F H4FB 108.0 . . ?
N1F C5F C6F 109.4(9) . . ?
N1F C5F H5FA 109.8 . . ?
C6F C5F H5FA 109.8 . . ?
N1F C5F H5FB 109.8 . . ?
C6F C5F H5FB 109.8 . . ?
H5FA C5F H5FB 108.2 . . ?
O3F C6F C5F 110.4(8) . . ?
O3F C6F H6FA 109.6 . . ?
C5F C6F H6FA 109.6 . . ?
O3F C6F H6FB 109.6 . . ?
C5F C6F H6FB 109.6 . . ?
H6FA C6F H6FB 108.1 . . ?
C5F N1F C4F 117.0(8) . . ?
C5F N1F C2F 112.6(8) . . ?
C4F N1F C2F 110.4(7) . . ?
C5F N1F Ni2 103.8(6) . . ?
C4F N1F Ni2 103.5(6) . . ?
C2F N1F Ni2 108.5(6) . . ?
C1F O1F Ni2 106.5(5) . . ?
C1F O1F Ni1 115.4(6) . . ?
Ni2 O1F Ni1 94.5(3) . . ?
C1F O1F Y 153.2(6) . . ?
Ni2 O1F Y 85.8(2) . . ?
Ni1 O1F Y 86.5(2) . . ?
C3F O2F Ni3 118.4(5) . . ?
C3F O2F Ni2 107.8(5) . . ?
Ni3 O2F Ni2 112.8(3) . . ?
C3F O2F Y 122.5(5) . . ?
Ni3 O2F Y 105.3(3) . . ?
Ni2 O2F Y 85.4(2) . . ?
C6F O3F Ni2 110.4(5) . . ?
O1G C1G C2G 109.5(8) . . ?
O1G C1G H1GA 109.8 . . ?
C2G C1G H1GA 109.8 . . ?
O1G C1G H1GB 109.8 . . ?
C2G C1G H1GB 109.8 . . ?
H1GA C1G H1GB 108.2 . . ?
N1G C2G C1G 113.2(8) . . ?
N1G C2G H2GA 108.9 . . ?
C1G C2G H2GA 108.9 . . ?
N1G C2G H2GB 108.9 . . ?
C1G C2G H2GB 108.9 . . ?
H2GA C2G H2GB 107.7 . . ?
O2G C3G C4G 110.3(8) . . ?
O2G C3G H3GA 109.6 . . ?
C4G C3G H3GA 109.6 . . ?
O2G C3G H3GB 109.6 . . ?
C4G C3G H3GB 109.6 . . ?
H3GA C3G H3GB 108.1 . . ?
N1G C4G C3G 111.0(9) . . ?
N1G C4G H4GA 109.4 . . ?
C3G C4G H4GA 109.4 . . ?
N1G C4G H4GB 109.4 . . ?
C3G C4G H4GB 109.4 . . ?
H4GA C4G H4GB 108.0 . . ?
O3G C5G C6G 109.7(10) . . ?
O3G C5G H5GA 109.7 . . ?
C6G C5G H5GA 109.7 . . ?
O3G C5G H5GB 109.7 . . ?
C6G C5G H5GB 109.7 . . ?
H5GA C5G H5GB 108.2 . . ?
N1G C6G C5G 107.9(9) . . ?
N1G C6G H6GA 110.1 . . ?
C5G C6G H6GA 110.1 . . ?
N1G C6G H6GB 110.1 . . ?
C5G C6G H6GB 110.1 . . ?
H6GA C6G H6GB 108.4 . . ?
C4G N1G C6G 114.5(8) . . ?
C4G N1G C2G 111.3(9) . . ?
C6G N1G C2G 115.5(9) . . ?
C4G N1G Ni4 102.2(7) . . ?
C6G N1G Ni4 102.5(7) . . ?
C2G N1G Ni4 109.3(6) . . ?
C1G O1G Ni5 114.4(6) . . ?
C1G O1G Ni4 107.5(5) . . ?
Ni5 O1G Ni4 94.3(3) . . ?
C1G O1G Y 153.9(6) . . ?
Ni5 O1G Y 85.8(2) . . ?
Ni4 O1G Y 86.2(2) . . ?
C3G O2G Ni3 118.4(6) . . ?
C3G O2G Ni4 106.9(6) . . ?
Ni3 O2G Ni4 113.6(3) . . ?
C3G O2G Y 122.1(6) . . ?
Ni3 O2G Y 105.5(3) . . ?
Ni4 O2G Y 85.9(2) . . ?
C5G O3G Ni4 111.7(7) . . ?
C5G O3G H3G 109.5 . . ?
Ni4 O3G H3G 102.5 . . ?
O1H C1H C2H 111.0(8) . . ?
O1H C1H H1HA 109.4 . . ?
C2H C1H H1HA 109.4 . . ?
O1H C1H H1HB 109.4 . . ?
C2H C1H H1HB 109.4 . . ?
H1HA C1H H1HB 108.0 . . ?
N1H C2H C1H 111.2(8) . . ?
N1H C2H H2HA 109.4 . . ?
C1H C2H H2HA 109.4 . . ?
N1H C2H H2HB 109.4 . . ?
C1H C2H H2HB 109.4 . . ?
H2HA C2H H2HB 108.0 . . ?
O2H C3H C4H 110.5(9) . . ?
O2H C3H H3HA 109.5 . . ?
C4H C3H H3HA 109.5 . . ?
O2H C3H H3HB 109.5 . . ?
C4H C3H H3HB 109.5 . . ?
H3HA C3H H3HB 108.1 . . ?
N1H C4H C3H 109.9(8) . . ?
N1H C4H H4HA 109.7 . . ?
C3H C4H H4HA 109.7 . . ?
N1H C4H H4HB 109.7 . . ?
C3H C4H H4HB 109.7 . . ?
H4HA C4H H4HB 108.2 . . ?
O3H C5H C6H 109.1(8) . . ?
O3H C5H H5HA 109.9 . . ?
C6H C5H H5HA 109.9 . . ?
O3H C5H H5HB 109.9 . . ?
C6H C5H H5HB 109.9 . . ?
H5HA C5H H5HB 108.3 . . ?
N1H C6H C5H 107.6(8) . . ?
N1H C6H H6HA 110.2 . . ?
C5H C6H H6HA 110.2 . . ?
N1H C6H H6HB 110.2 . . ?
C5H C6H H6HB 110.2 . . ?
H6HA C6H H6HB 108.5 . . ?
C6H N1H C4H 114.3(8) . . ?
C6H N1H C2H 113.5(8) . . ?
C4H N1H C2H 109.8(8) . . ?
C6H N1H Ni5 103.9(6) . . ?
C4H N1H Ni5 104.3(6) . . ?
C2H N1H Ni5 110.5(6) . . ?
C1H O1H Ni5 107.8(6) . . ?
C1H O1H Ni4 114.5(5) . . ?
Ni5 O1H Ni4 94.0(3) . . ?
C1H O1H Y 153.6(6) . . ?
Ni5 O1H Y 85.8(2) . . ?
Ni4 O1H Y 86.1(2) . . ?
C3H O2H Ni6 118.7(5) . . ?
C3H O2H Ni5 107.7(5) . . ?
Ni6 O2H Ni5 113.7(3) . . ?
C3H O2H Y 121.7(6) . . ?
Ni6 O2H Y 105.1(3) . . ?
Ni5 O2H Y 85.4(2) . . ?
C5H O3H Ni5 111.0(6) . . ?
N1 C1 C2 174(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1X C1X C2X 159(4) . . ?
C1X C2X H2XA 109.5 . . ?
C1X C2X H2XB 109.5 . . ?
H2XA C2X H2XB 109.5 . . ?
C1X C2X H2XC 109.5 . . ?
H2XA C2X H2XC 109.5 . . ?
H2XB C2X H2XC 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?
O1T Cl1 O2T 114.3(13) . . ?
O1T Cl1 O3T 111.8(14) . . ?
O2T Cl1 O3T 104.4(16) . . ?
O1T Cl1 O4T 105.5(16) . . ?
O2T Cl1 O4T 108.8(13) . . ?
O3T Cl1 O4T 112.2(12) . . ?
O3S N1S O2S 119(2) . . ?
O3S N1S O1S 120(2) . . ?
O2S N1S O1S 121(2) . . ?
O3O N1O O2O 121(2) . . ?
O3O N1O O1O 118(2) . . ?
O2O N1O O1O 121(2) . . ?

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.129


# start Validation Reply Form
_vrf_CELLZ01_at2830ra            
;
PROBLEM:  WARNING: H atoms missing from atom site list. Is this intentional?
RESPONSE: The hydrogen atoms from disordered water molecules were not found. 
;
# end Validation Reply Form

####################################################################### 
# 
# 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_at2436a
_database_code_depnum_ccdc_archive 'CCDC 1849654'
_audit_update_record             
;
2018-08-21 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84 H84 Dy N16 Ni6 O16, 2.5(Cl O4), 0.5(N O3), 5.5 (N C2 H3), H2 O'
_chemical_formula_sum            'C95 H102.50 Cl2.50 Dy N22 Ni6 O28.50'
_chemical_formula_weight         2611.87

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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   16.797(5)
_cell_length_b                   27.342(8)
_cell_length_c                   22.871(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.16(3)
_cell_angle_gamma                90
_cell_volume                     10339(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    7144
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             5324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.936
_shelx_estimated_absorpt_T_min   0.476
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur R with Ruby CCD detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44623
_diffrn_reflns_av_unetI/netI     0.1823
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.776
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23714
_reflns_number_gt                12769
_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       'CrysAlisCCD (Agilent)'
_computing_cell_refinement       'CrysAlisRED (Agilent)'
_computing_data_reduction        'CrysAlisRED (Agilent)'
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Diamond - Crystal and Molecular Structure Visualization'
_computing_publication_material  SHELXL-2018/1
_refine_special_details          
; 
The acetonitrile molecule(N2) was restrained (SAME instruction) to be the
same as all other acetonitrile in the structure. Due to close apparent distance
between O21 and O1W the same anisotropic displacement parameters were 
used for both of atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+58.0461P] 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         23714
_refine_ls_number_parameters     1443
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.0929
_refine_ls_wR_factor_ref         0.1959
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy Dy 0.80720(3) 0.73681(2) 0.88783(2) 0.01831(11) Uani 1 1 d . . . . .
Ni1 Ni 0.90703(7) 0.64425(4) 0.89990(6) 0.0219(3) Uani 1 1 d . . . . .
Ni2 Ni 0.72199(7) 0.63856(4) 0.86672(6) 0.0210(3) Uani 1 1 d . . . . .
Ni3 Ni 0.61144(7) 0.72771(4) 0.92304(5) 0.0200(3) Uani 1 1 d . . . . .
Ni4 Ni 0.73866(7) 0.82784(5) 0.93482(6) 0.0230(3) Uani 1 1 d . . . . .
Ni5 Ni 0.86011(7) 0.83569(4) 0.84803(6) 0.0202(3) Uani 1 1 d . . . . .
Ni6 Ni 1.00214(7) 0.74408(4) 0.85140(5) 0.0173(3) Uani 1 1 d . . . . .
C1A C 1.0378(6) 0.6687(4) 0.7741(5) 0.025(2) Uani 1 1 d . . . . .
C2A C 1.0652(5) 0.6281(4) 0.7415(5) 0.025(2) Uani 1 1 d . . . . .
C3A C 1.0580(6) 0.5777(4) 0.7481(5) 0.034(3) Uani 1 1 d . . . . .
H3A H 1.031571 0.564417 0.777937 0.041 Uiso 1 1 calc R U . . .
C4A C 1.0905(7) 0.5477(4) 0.7099(6) 0.040(3) Uani 1 1 d . . . . .
H4A H 1.084656 0.513301 0.713065 0.048 Uiso 1 1 calc R U . . .
C5A C 1.1314(7) 0.5660(4) 0.6669(5) 0.042(3) Uani 1 1 d . . . . .
H5A H 1.154488 0.544113 0.642285 0.050 Uiso 1 1 calc R U . . .
C6A C 1.1389(6) 0.6163(4) 0.6596(5) 0.032(3) Uani 1 1 d . . . . .
H6A H 1.165637 0.629216 0.629680 0.039 Uiso 1 1 calc R U . . .
C7A C 1.1064(6) 0.6467(4) 0.6971(5) 0.025(2) Uani 1 1 d . . . . .
C8A C 1.1076(6) 0.7010(4) 0.7019(5) 0.024(2) Uani 1 1 d . . . . .
C9A C 1.1331(6) 0.7809(4) 0.6910(4) 0.024(2) Uani 1 1 d . . . . .
C10A C 1.1693(6) 0.8176(4) 0.6618(4) 0.026(2) Uani 1 1 d . . . . .
H10A H 1.199956 0.808957 0.632180 0.031 Uiso 1 1 calc R U . . .
C11A C 1.1607(6) 0.8661(4) 0.6757(5) 0.031(3) Uani 1 1 d . . . . .
H11A H 1.184985 0.890944 0.655713 0.038 Uiso 1 1 calc R U . . .
C12A C 1.1156(6) 0.8783(4) 0.7197(5) 0.029(2) Uani 1 1 d . . . . .
H12A H 1.108968 0.911887 0.728382 0.035 Uiso 1 1 calc R U . . .
C13A C 1.0804(5) 0.8436(3) 0.7512(4) 0.023(2) Uani 1 1 d . . . . .
H13A H 1.051057 0.852995 0.781251 0.028 Uiso 1 1 calc R U . . .
C14A C 1.0895(5) 0.7934(3) 0.7372(4) 0.020(2) Uani 1 1 d . . . . .
C15A C 1.0652(5) 0.7130(3) 0.7491(4) 0.019(2) Uani 1 1 d . . . . .
N1A N 1.0029(4) 0.6733(3) 0.8188(4) 0.0226(19) Uani 1 1 d . . . . .
N2A N 1.1429(5) 0.7332(3) 0.6728(4) 0.0251(19) Uani 1 1 d . . . . .
N3A N 1.0563(5) 0.7582(3) 0.7673(3) 0.0234(19) Uani 1 1 d . . . . .
O1A O 0.9864(4) 0.6324(2) 0.8472(3) 0.0261(16) Uani 1 1 d . . . . .
C1B C 0.5846(6) 0.6453(4) 0.9938(5) 0.026(2) Uani 1 1 d . . . . .
C2B C 0.5655(6) 0.6007(4) 1.0243(5) 0.031(3) Uani 1 1 d . . . . .
C3B C 0.5902(7) 0.5527(4) 1.0199(5) 0.039(3) Uani 1 1 d . . . . .
H3B H 0.623627 0.543877 0.992133 0.046 Uiso 1 1 calc R U . . .
C4B C 0.5656(8) 0.5179(5) 1.0566(6) 0.048(3) Uani 1 1 d . . . . .
H4B H 0.584305 0.485226 1.055258 0.058 Uiso 1 1 calc R U . . .
C5B C 0.5142(8) 0.5300(5) 1.0953(6) 0.055(4) Uani 1 1 d . . . . .
H5B H 0.496634 0.505181 1.119189 0.066 Uiso 1 1 calc R U . . .
C6B C 0.4874(6) 0.5781(5) 1.0998(5) 0.039(3) Uani 1 1 d . . . . .
H6B H 0.451302 0.586060 1.125991 0.047 Uiso 1 1 calc R U . . .
C7B C 0.5148(6) 0.6137(4) 1.0651(5) 0.033(3) Uani 1 1 d . . . . .
C8B C 0.5035(6) 0.6668(4) 1.0628(5) 0.028(2) Uani 1 1 d . . . . .
C9B C 0.4620(6) 0.7436(4) 1.0781(5) 0.032(3) Uani 1 1 d . . . . .
C10B C 0.4195(6) 0.7765(4) 1.1066(5) 0.036(3) Uani 1 1 d . . . . .
H10B H 0.387100 0.764296 1.133495 0.043 Uiso 1 1 calc R U . . .
C11B C 0.4222(6) 0.8258(5) 1.0979(5) 0.041(3) Uani 1 1 d . . . . .
H11B H 0.391242 0.847140 1.117843 0.049 Uiso 1 1 calc R U . . .
C12B C 0.4725(6) 0.8455(5) 1.0580(5) 0.039(3) Uani 1 1 d . . . . .
H12B H 0.477478 0.879845 1.053222 0.047 Uiso 1 1 calc R U . . .
C13B C 0.5122(6) 0.8137(4) 1.0276(5) 0.028(2) Uani 1 1 d . . . . .
H13B H 0.543046 0.826275 1.000009 0.033 Uiso 1 1 calc R U . . .
C14B C 0.5092(6) 0.7627(4) 1.0357(4) 0.027(2) Uani 1 1 d . . . . .
C15B C 0.5483(6) 0.6856(4) 1.0200(4) 0.028(2) Uani 1 1 d . . . . .
N1B N 0.6216(5) 0.6559(3) 0.9494(4) 0.0224(19) Uani 1 1 d . . . . .
N2B N 0.4607(5) 0.6950(4) 1.0914(4) 0.033(2) Uani 1 1 d . . . . .
N3B N 0.5519(4) 0.7320(3) 1.0052(3) 0.0254(19) Uani 1 1 d . . . . .
O1B O 0.6465(4) 0.6189(2) 0.9205(3) 0.0242(16) Uani 1 1 d . . . . .
C1C C 0.5021(6) 0.8027(4) 0.8783(5) 0.025(2) Uani 1 1 d . . . . .
C2C C 0.4442(6) 0.8439(4) 0.8613(5) 0.029(3) Uani 1 1 d . . . . .
C3C C 0.4541(7) 0.8939(4) 0.8711(5) 0.037(3) Uani 1 1 d . . . . .
H3C H 0.503084 0.907166 0.892160 0.045 Uiso 1 1 calc R U . . .
C4C C 0.3882(8) 0.9234(4) 0.8485(6) 0.047(3) Uani 1 1 d . . . . .
H4C H 0.392689 0.957754 0.854562 0.056 Uiso 1 1 calc R U . . .
C5C C 0.3175(8) 0.9049(4) 0.8178(6) 0.047(3) Uani 1 1 d . . . . .
H5C H 0.274503 0.926480 0.802617 0.056 Uiso 1 1 calc R U . . .
C6C C 0.3072(7) 0.8543(4) 0.8083(5) 0.039(3) Uani 1 1 d . . . . .
H6C H 0.257881 0.841230 0.787489 0.047 Uiso 1 1 calc R U . . .
C7C C 0.3720(6) 0.8242(4) 0.8305(5) 0.028(2) Uani 1 1 d . . . . .
C8C C 0.3784(6) 0.7708(4) 0.8291(4) 0.025(2) Uani 1 1 d . . . . .
C9C C 0.3543(6) 0.6904(4) 0.8127(5) 0.025(2) Uani 1 1 d . . . . .
C10C C 0.3035(6) 0.6529(4) 0.7867(5) 0.036(3) Uani 1 1 d . . . . .
H10C H 0.252777 0.661330 0.763482 0.043 Uiso 1 1 calc R U . . .
C11C C 0.3241(6) 0.6043(4) 0.7934(5) 0.038(3) Uani 1 1 d . . . . .
H11C H 0.287484 0.579625 0.776257 0.045 Uiso 1 1 calc R U . . .
C12C C 0.4004(6) 0.5917(4) 0.8262(5) 0.035(3) Uani 1 1 d . . . . .
H12C H 0.415833 0.558314 0.830210 0.042 Uiso 1 1 calc R U . . .
C13C C 0.4533(6) 0.6275(4) 0.8526(5) 0.026(2) Uani 1 1 d . . . . .
H13C H 0.503841 0.618379 0.875649 0.031 Uiso 1 1 calc R U . . .
C14C C 0.4324(6) 0.6771(3) 0.8455(4) 0.022(2) Uani 1 1 d . . . . .
C15C C 0.4589(6) 0.7581(4) 0.8591(4) 0.025(2) Uani 1 1 d . . . . .
N1C N 0.5781(5) 0.7989(3) 0.9021(4) 0.0220(19) Uani 1 1 d . . . . .
N2C N 0.4854(5) 0.7145(3) 0.8700(3) 0.0208(18) Uani 1 1 d . . . . .
N3C N 0.3269(5) 0.7378(3) 0.8053(4) 0.029(2) Uani 1 1 d . . . . .
O1C O 0.6192(4) 0.8390(2) 0.9207(3) 0.0254(16) Uani 1 1 d . . . . .
C1D C 1.1001(5) 0.8236(3) 0.8997(4) 0.020(2) Uani 1 1 d . . . . .
C2D C 1.1494(6) 0.8672(3) 0.9178(4) 0.023(2) Uani 1 1 d . . . . .
C3D C 1.1300(6) 0.9157(4) 0.9173(5) 0.035(3) Uani 1 1 d . . . . .
H3D H 1.076653 0.926602 0.902322 0.041 Uiso 1 1 calc R U . . .
C4D C 1.1921(7) 0.9491(4) 0.9398(5) 0.039(3) Uani 1 1 d . . . . .
H4D H 1.179994 0.983001 0.941205 0.046 Uiso 1 1 calc R U . . .
C5D C 1.2701(6) 0.9332(4) 0.9599(5) 0.042(3) Uani 1 1 d . . . . .
H5D H 1.311218 0.956539 0.972947 0.050 Uiso 1 1 calc R U . . .
C6D C 1.2900(6) 0.8840(4) 0.9614(5) 0.036(3) Uani 1 1 d . . . . .
H6D H 1.343540 0.873538 0.976728 0.044 Uiso 1 1 calc R U . . .
C7D C 1.2307(6) 0.8506(4) 0.9401(5) 0.028(2) Uani 1 1 d . . . . .
C8D C 1.2322(6) 0.7974(4) 0.9363(4) 0.022(2) Uani 1 1 d . . . . .
C9D C 1.2718(6) 0.7182(3) 0.9399(4) 0.023(2) Uani 1 1 d . . . . .
C10D C 1.3312(6) 0.6825(4) 0.9553(5) 0.030(3) Uani 1 1 d . . . . .
H10D H 1.384336 0.692500 0.972586 0.036 Uiso 1 1 calc R U . . .
C11D C 1.3161(6) 0.6344(4) 0.9465(5) 0.033(3) Uani 1 1 d . . . . .
H11D H 1.358136 0.611286 0.958148 0.039 Uiso 1 1 calc R U . . .
C12D C 1.2395(6) 0.6184(4) 0.9204(5) 0.032(3) Uani 1 1 d . . . . .
H12D H 1.229649 0.584468 0.913983 0.038 Uiso 1 1 calc R U . . .
C13D C 1.1771(6) 0.6517(4) 0.9037(5) 0.027(2) Uani 1 1 d . . . . .
H13D H 1.124876 0.640626 0.885689 0.032 Uiso 1 1 calc R U . . .
C14D C 1.1920(6) 0.7026(4) 0.9138(4) 0.025(2) Uani 1 1 d . . . . .
C15D C 1.1522(6) 0.7813(4) 0.9111(4) 0.025(2) Uani 1 1 d . . . . .
N1D N 1.0251(5) 0.8155(3) 0.8778(4) 0.0231(19) Uani 1 1 d . . . . .
N2D N 1.2933(5) 0.7667(3) 0.9503(4) 0.027(2) Uani 1 1 d . . . . .
N3D N 1.1306(4) 0.7365(3) 0.8979(3) 0.0192(17) Uani 1 1 d . . . . .
O1D O 0.9765(4) 0.8539(2) 0.8634(3) 0.0234(15) Uani 1 1 d . . . . .
C1E C 0.9846(5) 0.7203(4) 0.9766(4) 0.022(2) Uani 1 1 d . . . . .
H1E1 H 0.945010 0.728989 1.002242 0.026 Uiso 1 1 calc R U . . .
H1E2 H 1.025592 0.746684 0.980009 0.026 Uiso 1 1 calc R U . . .
C2E C 1.0257(6) 0.6723(3) 0.9978(5) 0.025(2) Uani 1 1 d . . . . .
H2E1 H 1.072485 0.666749 0.977578 0.030 Uiso 1 1 calc R U . . .
H2E2 H 1.046043 0.673887 1.041068 0.030 Uiso 1 1 calc R U . . .
C3E C 0.8160(6) 0.6307(4) 0.9917(4) 0.030(3) Uani 1 1 d . . . . .
H3E1 H 0.801064 0.596404 0.981153 0.036 Uiso 1 1 calc R U . . .
H3E2 H 0.778723 0.643388 1.017116 0.036 Uiso 1 1 calc R U . . .
C4E C 0.9046(6) 0.6331(4) 1.0257(5) 0.030(3) Uani 1 1 d . . . . .
H4E1 H 0.911999 0.663697 1.049093 0.036 Uiso 1 1 calc R U . . .
H4E2 H 0.914075 0.605338 1.053842 0.036 Uiso 1 1 calc R U . . .
C5E C 0.9467(7) 0.5457(4) 0.9548(5) 0.041(3) Uani 1 1 d . . . . .
H5E1 H 0.975555 0.515618 0.946411 0.049 Uiso 1 1 calc R U . . .
H5E2 H 0.909242 0.537107 0.982150 0.049 Uiso 1 1 calc R U . . .
C6E C 1.0058(6) 0.5829(4) 0.9829(5) 0.033(3) Uani 1 1 d . . . . .
H6E1 H 1.028648 0.572531 1.023872 0.040 Uiso 1 1 calc R U . . .
H6E2 H 1.050740 0.585205 0.960252 0.040 Uiso 1 1 calc R U . . .
N1E N 0.9676(5) 0.6312(3) 0.9845(4) 0.027(2) Uani 1 1 d . . . . .
O1E O 0.9441(4) 0.7166(2) 0.9163(3) 0.0194(14) Uani 1 1 d . . . . .
O2E O 0.8096(4) 0.6596(2) 0.9390(3) 0.0194(15) Uani 1 1 d . . . . .
O3E O 0.9011(4) 0.5655(2) 0.8995(3) 0.0324(18) Uani 1 1 d . . . . .
H3E H 0.915308 0.551287 0.870461 0.049 Uiso 1 1 d R U . . .
C1F C 0.8143(5) 0.6389(3) 0.7742(4) 0.020(2) Uani 1 1 d . . . . .
H1F1 H 0.833695 0.604886 0.781848 0.024 Uiso 1 1 calc R U . . .
H1F2 H 0.850238 0.655373 0.750410 0.024 Uiso 1 1 calc R U . . .
C2F C 0.7294(5) 0.6383(3) 0.7402(4) 0.021(2) Uani 1 1 d . . . . .
H2F1 H 0.718045 0.670019 0.719474 0.025 Uiso 1 1 calc R U . . .
H2F2 H 0.724612 0.612337 0.709632 0.025 Uiso 1 1 calc R U . . .
C3F C 0.6354(5) 0.7155(3) 0.7960(5) 0.023(2) Uani 1 1 d . . . . .
H3F1 H 0.674762 0.729195 0.772867 0.028 Uiso 1 1 calc R U . . .
H3F2 H 0.590212 0.739089 0.794069 0.028 Uiso 1 1 calc R U . . .
C4F C 0.6030(5) 0.6668(3) 0.7688(5) 0.024(2) Uani 1 1 d . . . . .
H4F1 H 0.557063 0.655852 0.787257 0.028 Uiso 1 1 calc R U . . .
H4F2 H 0.583398 0.670974 0.725630 0.028 Uiso 1 1 calc R U . . .
C5F C 0.7009(6) 0.5432(3) 0.8018(5) 0.030(3) Uani 1 1 d . . . . .
H5F1 H 0.676857 0.510734 0.806671 0.036 Uiso 1 1 calc R U . . .
H5F2 H 0.742027 0.539538 0.775977 0.036 Uiso 1 1 calc R U . . .
C6F C 0.6362(6) 0.5788(3) 0.7746(5) 0.027(2) Uani 1 1 d . . . . .
H6F1 H 0.617186 0.570203 0.732421 0.033 Uiso 1 1 calc R U . . .
H6F2 H 0.589606 0.576594 0.795589 0.033 Uiso 1 1 calc R U . . .
N1F N 0.6681(5) 0.6298(3) 0.7786(4) 0.0217(19) Uani 1 1 d . . . . .
O1F O 0.8174(4) 0.6641(2) 0.8297(3) 0.0223(15) Uani 1 1 d . . . . .
O2F O 0.6740(4) 0.7091(2) 0.8569(3) 0.0185(14) Uani 1 1 d . . . . .
O3F O 0.7378(4) 0.5626(2) 0.8590(3) 0.0262(16) Uani 1 1 d . . . . .
H3F H 0.787716 0.565657 0.859926 0.039 Uiso 1 1 d R U . . .
C1G C 0.9076(6) 0.8386(4) 0.9807(4) 0.027(2) Uani 1 1 d . . . . .
H1G1 H 0.911819 0.873092 0.968570 0.032 Uiso 1 1 calc R U . . .
H1G2 H 0.962630 0.824363 0.988703 0.032 Uiso 1 1 calc R U . . .
C2G C 0.8687(6) 0.8358(4) 1.0378(4) 0.033(3) Uani 1 1 d . . . . .
H2G1 H 0.885308 0.804937 1.059085 0.039 Uiso 1 1 calc R U . . .
H2G2 H 0.889122 0.863285 1.064497 0.039 Uiso 1 1 calc R U . . .
C3G C 0.7516(6) 0.7511(3) 1.0202(4) 0.024(2) Uani 1 1 d . . . . .
H3G1 H 0.809891 0.742691 1.027474 0.028 Uiso 1 1 calc R U . . .
H3G2 H 0.722403 0.724266 1.036368 0.028 Uiso 1 1 calc R U . . .
C4G C 0.7396(7) 0.7981(4) 1.0526(5) 0.038(3) Uani 1 1 d . . . . .
H4G1 H 0.681191 0.804480 1.050561 0.045 Uiso 1 1 calc R U . . .
H4G2 H 0.765312 0.795424 1.094893 0.045 Uiso 1 1 calc R U . . .
C5G C 0.7681(7) 0.9245(4) 0.9922(6) 0.045(3) Uani 1 1 d . . . . .
H5G1 H 0.738737 0.955466 0.995563 0.053 Uiso 1 1 calc R U . . .
H5G2 H 0.826899 0.931359 1.000626 0.053 Uiso 1 1 calc R U . . .
C6G C 0.7472(7) 0.8881(4) 1.0349(5) 0.040(3) Uani 1 1 d . . . . .
H6G1 H 0.687708 0.887124 1.032040 0.048 Uiso 1 1 calc R U . . .
H6G2 H 0.771078 0.898388 1.075784 0.048 Uiso 1 1 calc R U . . .
N1G N 0.7770(5) 0.8381(3) 1.0237(4) 0.031(2) Uani 1 1 d . . . . .
O1G O 0.8579(4) 0.8118(2) 0.9343(3) 0.0210(15) Uani 1 1 d . . . . .
O2G O 0.7237(3) 0.7545(2) 0.9579(3) 0.0202(15) Uani 1 1 d . . . . .
O3G O 0.7453(4) 0.9043(2) 0.9329(3) 0.0336(19) Uani 1 1 d . . . . .
H3G H 0.785300 0.904822 0.915504 0.050 Uiso 1 1 d R U . . .
C1H C 0.6922(6) 0.8398(4) 0.8027(5) 0.030(3) Uani 1 1 d . . . . .
H1H1 H 0.685640 0.873439 0.817192 0.036 Uiso 1 1 calc R U . . .
H1H2 H 0.638069 0.824353 0.794003 0.036 Uiso 1 1 calc R U . . .
C2H C 0.7277(6) 0.8417(4) 0.7475(5) 0.032(3) Uani 1 1 d . . . . .
H2H1 H 0.701659 0.868510 0.721870 0.038 Uiso 1 1 calc R U . . .
H2H2 H 0.715795 0.810653 0.725456 0.038 Uiso 1 1 calc R U . . .
C3H C 0.8566(6) 0.7641(4) 0.7559(4) 0.025(2) Uani 1 1 d . . . . .
H3H1 H 0.800016 0.752289 0.748364 0.030 Uiso 1 1 calc R U . . .
H3H2 H 0.889769 0.740422 0.737848 0.030 Uiso 1 1 calc R U . . .
C4H C 0.8606(5) 0.8131(3) 0.7272(4) 0.023(2) Uani 1 1 d . . . . .
H4H1 H 0.834549 0.811443 0.684902 0.028 Uiso 1 1 calc R U . . .
H4H2 H 0.917666 0.823000 0.729226 0.028 Uiso 1 1 calc R U . . .
C5H C 0.8156(7) 0.9340(4) 0.7959(5) 0.035(3) Uani 1 1 d . . . . .
H5H1 H 0.839669 0.966829 0.793320 0.043 Uiso 1 1 calc R U . . .
H5H2 H 0.755979 0.937630 0.788492 0.043 Uiso 1 1 calc R U . . .
C6H C 0.8405(6) 0.9006(4) 0.7491(5) 0.028(2) Uani 1 1 d . . . . .
H6H1 H 0.813778 0.911315 0.709083 0.034 Uiso 1 1 calc R U . . .
H6H2 H 0.899777 0.902649 0.750952 0.034 Uiso 1 1 calc R U . . .
N1H N 0.8174(5) 0.8497(3) 0.7595(4) 0.0225(19) Uani 1 1 d . . . . .
O1H O 0.7442(3) 0.8121(2) 0.8478(3) 0.0186(14) Uani 1 1 d . . . . .
O2H O 0.8855(3) 0.7662(2) 0.8192(3) 0.0182(14) Uani 1 1 d . . . . .
O3H O 0.8422(4) 0.9140(2) 0.8541(3) 0.0262(16) Uani 1 1 d . . . . .
H3H H 0.878981 0.931643 0.872943 0.039 Uiso 1 1 d R U . . .
Cl1 Cl 0.92200(19) 0.45729(10) 0.81985(14) 0.0422(7) Uani 1 1 d . . . . .
O1 O 0.9225(7) 0.4338(3) 0.7643(4) 0.073(3) Uani 1 1 d . . . . .
O2 O 0.9576(7) 0.4270(4) 0.8668(5) 0.093(4) Uani 1 1 d . . . . .
O3 O 0.9578(7) 0.5042(3) 0.8205(6) 0.095(4) Uani 1 1 d . . . . .
O4 O 0.8381(5) 0.4645(3) 0.8277(5) 0.082(4) Uani 1 1 d . . . . .
Cl2 Cl 0.6680(2) 0.75028(13) 0.60308(15) 0.0579(10) Uani 1 1 d . . . . .
O5 O 0.6588(7) 0.7346(6) 0.5462(4) 0.133(6) Uani 1 1 d . . . . .
O6 O 0.7311(6) 0.7244(4) 0.6418(4) 0.080(3) Uani 1 1 d . . . . .
O7 O 0.6878(14) 0.8010(4) 0.6009(9) 0.286(16) Uani 1 1 d . . . . .
O8 O 0.5963(9) 0.7443(7) 0.6242(7) 0.188(9) Uani 1 1 d . . . . .
N1 N 0.9877(7) 0.9824(4) 0.7436(6) 0.062(4) Uani 1 1 d D . . . .
C1 C 1.0369(8) 1.0040(5) 0.7768(6) 0.053(4) Uani 1 1 d D . . . .
C2 C 1.0959(9) 1.0300(6) 0.8177(6) 0.083(5) Uani 1 1 d D . . . .
H2A H 1.149908 1.023153 0.809017 0.125 Uiso 1 1 calc R U . . .
H2B H 1.093300 1.019506 0.858274 0.125 Uiso 1 1 calc R U . . .
H2C H 1.085069 1.065176 0.813852 0.125 Uiso 1 1 calc R U . . .
N2 N 1.2767(8) 0.4874(5) 0.7958(6) 0.081(4) Uani 1 1 d D . . . .
C3 C 1.2282(11) 0.4791(6) 0.8275(8) 0.083(6) Uani 1 1 d D . . . .
C4 C 1.1714(10) 0.4679(6) 0.8660(8) 0.099(7) Uani 1 1 d D . . . .
H4E H 1.155854 0.433414 0.861546 0.148 Uiso 1 1 calc R U . . .
H4F H 1.123168 0.488479 0.855241 0.148 Uiso 1 1 calc R U . . .
H4G H 1.196403 0.474387 0.907266 0.148 Uiso 1 1 calc R U . . .
N3 N 0.7751(10) 0.4842(5) 0.9829(8) 0.114(7) Uani 1 1 d D . . . .
C5 C 0.7697(10) 0.4457(6) 0.9588(8) 0.086(6) Uani 1 1 d D . . . .
C6 C 0.7664(10) 0.4004(6) 0.9268(7) 0.084(5) Uani 1 1 d D . . . .
H6E H 0.799460 0.402908 0.895656 0.126 Uiso 1 1 calc R U . . .
H6F H 0.710229 0.393346 0.908681 0.126 Uiso 1 1 calc R U . . .
H6G H 0.787162 0.373931 0.954205 0.126 Uiso 1 1 calc R U . . .
N4 N 0.5279(11) 0.6013(11) 0.6313(9) 0.208(13) Uani 1 1 d D . . . .
C7 C 0.5783(11) 0.6083(6) 0.6019(8) 0.084(6) Uani 1 1 d D . . . .
C8 C 0.6403(11) 0.6163(8) 0.5693(8) 0.131(9) Uani 1 1 d D . . . .
H8A H 0.617247 0.618245 0.526888 0.197 Uiso 1 1 calc R U . . .
H8B H 0.679090 0.589188 0.576019 0.197 Uiso 1 1 calc R U . . .
H8C H 0.668069 0.646997 0.582101 0.197 Uiso 1 1 calc R U . . .
N5 N 0.7573(13) 0.5355(6) 0.6487(9) 0.181(11) Uani 1 1 d D . . . .
C9 C 0.8209(11) 0.5184(6) 0.6450(8) 0.085(6) Uani 1 1 d D . . . .
C10 C 0.8914(9) 0.4924(7) 0.6373(8) 0.099(6) Uani 1 1 d D . . . .
H10E H 0.875758 0.462135 0.615284 0.148 Uiso 1 1 calc R U . . .
H10F H 0.923384 0.484465 0.676210 0.148 Uiso 1 1 calc R U . . .
H10G H 0.923754 0.512666 0.614944 0.148 Uiso 1 1 calc R U . . .
Cl3 Cl 0.4866(5) 1.0100(3) 0.9961(6) 0.045(2) Uani 0.5 1 d . . P A -1
O9 O 0.5185(18) 0.9895(12) 1.0537(11) 0.098(9) Uani 0.5 1 d . . P A -1
O10 O 0.4176(11) 1.0388(7) 1.0007(10) 0.071(6) Uani 0.5 1 d . . P A -1
O11 O 0.5456(12) 1.0425(8) 0.9812(11) 0.074(6) Uani 0.5 1 d . . P A -1
O12 O 0.4614(15) 0.9733(10) 0.9529(16) 0.109(13) Uani 0.5 1 d . . P A -1
N11 N 0.9737(12) 0.9904(8) 0.9501(9) 0.038(5) Uani 0.5 1 d . . P B -2
O21 O 0.962(4) 0.979(4) 0.894(4) 0.049(9) Uani 0.5 1 d . . P B -2
O31 O 0.9459(14) 0.9660(8) 0.9850(11) 0.086(8) Uani 0.5 1 d . . P B -2
O41 O 1.0301(10) 1.0212(7) 0.9648(8) 0.056(5) Uani 0.5 1 d . . P B -2
O1W O 0.944(4) 0.977(3) 0.906(4) 0.049(9) Uani 0.5 1 d . . P C 6
H1W H 0.993360 0.977430 0.925126 0.073 Uiso 0.5 1 d R U P C 6
H2W H 0.918960 1.001856 0.916772 0.073 Uiso 0.5 1 d R U P C 6
N6 N 0.8532(13) 0.6834(10) 0.1382(12) 0.091(9) Uiso 0.5 1 d D . P D 3
C11 C 0.9166(11) 0.6910(7) 0.1692(9) 0.028(5) Uiso 0.5 1 d D . P D 3
C12 C 0.9919(12) 0.6769(11) 0.2043(12) 0.020(6) Uiso 0.5 1 d D . P D 3
H12E H 1.011579 0.647080 0.187642 0.031 Uiso 0.5 1 calc R U P D 3
H12F H 0.984450 0.670605 0.245124 0.031 Uiso 0.5 1 calc R U P D 3
H12G H 1.031523 0.703170 0.204079 0.031 Uiso 0.5 1 calc R U P D 3
O2W O 0.8697(18) 0.7230(11) 0.1428(14) 0.039(8) Uiso 0.25 1 d . . P E 5
O3W O 0.989(3) 0.6886(17) 0.202(2) 0.056(17) Uiso 0.25 1 d . . P F 5


_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
Dy O1E 2.343(6) . ?
Dy O2F 2.350(6) . ?
Dy O2G 2.358(6) . ?
Dy O2H 2.359(6) . ?
Dy O1G 2.397(6) . ?
Dy O2E 2.412(6) . ?
Dy O1F 2.414(6) . ?
Dy O1H 2.419(6) . ?
Dy Ni4 3.0186(15) . ?
Dy Ni1 3.0214(14) . ?
Dy Ni5 3.0354(15) . ?
Dy Ni2 3.0420(15) . ?
Ni1 O1A 1.975(7) . ?
Ni1 O2E 2.042(6) . ?
Ni1 N1E 2.051(8) . ?
Ni1 O1F 2.070(6) . ?
Ni1 O1E 2.088(6) . ?
Ni1 O3E 2.154(7) . ?
Ni2 O1B 1.990(7) . ?
Ni2 O1F 2.063(7) . ?
Ni2 N1F 2.071(8) . ?
Ni2 O2F 2.086(6) . ?
Ni2 O2E 2.092(6) . ?
Ni2 O3F 2.106(6) . ?
Ni3 O2G 2.049(6) . ?
Ni3 N1B 2.052(8) . ?
Ni3 O2F 2.052(6) . ?
Ni3 N1C 2.059(8) . ?
Ni3 N2C 2.276(8) . ?
Ni3 N3B 2.281(8) . ?
Ni4 O1C 1.999(6) . ?
Ni4 N1G 2.042(9) . ?
Ni4 O1G 2.052(6) . ?
Ni4 O1H 2.055(7) . ?
Ni4 O3G 2.095(7) . ?
Ni4 O2G 2.098(6) . ?
Ni5 O1D 1.988(7) . ?
Ni5 O1H 2.051(6) . ?
Ni5 N1H 2.063(8) . ?
Ni5 O2H 2.081(6) . ?
Ni5 O1G 2.084(6) . ?
Ni5 O3H 2.170(6) . ?
Ni6 O1E 2.056(6) . ?
Ni6 O2H 2.059(6) . ?
Ni6 N1D 2.060(8) . ?
Ni6 N1A 2.074(8) . ?
Ni6 N3D 2.241(7) . ?
Ni6 N3A 2.301(8) . ?
C1A N1A 1.270(12) . ?
C1A C15A 1.448(14) . ?
C1A C2A 1.456(13) . ?
C2A C3A 1.395(13) . ?
C2A C7A 1.419(14) . ?
C3A C4A 1.379(15) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.389(16) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.394(14) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.374(14) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.490(13) . ?
C8A N2A 1.306(12) . ?
C8A C15A 1.432(13) . ?
C9A N2A 1.388(12) . ?
C9A C10A 1.402(14) . ?
C9A C14A 1.429(13) . ?
C10A C11A 1.376(14) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.403(14) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.385(13) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.423(13) . ?
C13A H13A 0.9500 . ?
C14A N3A 1.358(12) . ?
C15A N3A 1.323(11) . ?
N1A O1A 1.348(10) . ?
C1B N1B 1.313(12) . ?
C1B C15B 1.441(14) . ?
C1B C2B 1.468(14) . ?
C2B C3B 1.386(15) . ?
C2B C7B 1.416(15) . ?
C3B C4B 1.378(15) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.381(17) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.399(16) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.386(14) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.463(15) . ?
C8B N2B 1.306(13) . ?
C8B C15B 1.430(14) . ?
C9B N2B 1.363(13) . ?
C9B C10B 1.383(14) . ?
C9B C14B 1.453(14) . ?
C10B C11B 1.364(15) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.452(16) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.360(14) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.408(14) . ?
C13B H13B 0.9500 . ?
C14B N3B 1.372(12) . ?
C15B N3B 1.319(13) . ?
N1B O1B 1.317(10) . ?
C1C N1C 1.300(12) . ?
C1C C15C 1.446(13) . ?
C1C C2C 1.494(13) . ?
C2C C3C 1.388(14) . ?
C2C C7C 1.400(14) . ?
C3C C4C 1.394(15) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.367(17) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.405(16) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.387(13) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.462(14) . ?
C8C N3C 1.301(12) . ?
C8C C15C 1.447(13) . ?
C9C N3C 1.377(12) . ?
C9C C10C 1.397(13) . ?
C9C C14C 1.438(13) . ?
C10C C11C 1.375(14) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.408(14) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.386(13) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.404(13) . ?
C13C H13C 0.9500 . ?
C14C N2C 1.405(12) . ?
C15C N2C 1.282(12) . ?
N1C O1C 1.325(9) . ?
C1D N1D 1.291(11) . ?
C1D C15D 1.446(13) . ?
C1D C2D 1.469(12) . ?
C2D C3D 1.363(13) . ?
C2D C7D 1.444(13) . ?
C3D C4D 1.414(14) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.380(14) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.384(14) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.375(14) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.458(13) . ?
C8D N2D 1.322(12) . ?
C8D C15D 1.435(13) . ?
C9D N2D 1.383(12) . ?
C9D C10D 1.396(13) . ?
C9D C14D 1.433(13) . ?
C10D C11D 1.348(14) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.391(14) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.389(13) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.426(13) . ?
C13D H13D 0.9500 . ?
C14D N3D 1.386(11) . ?
C15D N3D 1.299(12) . ?
N1D O1D 1.335(9) . ?
C1E O1E 1.431(10) . ?
C1E C2E 1.522(12) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E N1E 1.484(11) . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C3E O2E 1.427(11) . ?
C3E C4E 1.553(13) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E N1E 1.537(12) . ?
C4E H4E1 0.9900 . ?
C4E H4E2 0.9900 . ?
C5E O3E 1.463(12) . ?
C5E C6E 1.486(14) . ?
C5E H5E1 0.9900 . ?
C5E H5E2 0.9900 . ?
C6E N1E 1.473(12) . ?
C6E H6E1 0.9900 . ?
C6E H6E2 0.9900 . ?
O3E H3E 0.8400 . ?
C1F O1F 1.437(11) . ?
C1F C2F 1.499(12) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F N1F 1.486(11) . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C3F O2F 1.441(11) . ?
C3F C4F 1.529(12) . ?
C3F H3F1 0.9900 . ?
C3F H3F2 0.9900 . ?
C4F N1F 1.479(11) . ?
C4F H4F1 0.9900 . ?
C4F H4F2 0.9900 . ?
C5F O3F 1.445(11) . ?
C5F C6F 1.510(13) . ?
C5F H5F1 0.9900 . ?
C5F H5F2 0.9900 . ?
C6F N1F 1.489(11) . ?
C6F H6F1 0.9900 . ?
C6F H6F2 0.9900 . ?
O3F H3F 0.8400 . ?
C1G O1G 1.429(10) . ?
C1G C2G 1.563(13) . ?
C1G H1G1 0.9900 . ?
C1G H1G2 0.9900 . ?
C2G N1G 1.517(12) . ?
C2G H2G1 0.9900 . ?
C2G H2G2 0.9900 . ?
C3G O2G 1.422(11) . ?
C3G C4G 1.515(14) . ?
C3G H3G1 0.9900 . ?
C3G H3G2 0.9900 . ?
C4G N1G 1.476(13) . ?
C4G H4G1 0.9900 . ?
C4G H4G2 0.9900 . ?
C5G O3G 1.451(13) . ?
C5G C6G 1.479(16) . ?
C5G H5G1 0.9900 . ?
C5G H5G2 0.9900 . ?
C6G N1G 1.493(13) . ?
C6G H6G1 0.9900 . ?
C6G H6G2 0.9900 . ?
O3G H3G 0.8400 . ?
C1H O1H 1.444(11) . ?
C1H C2H 1.490(14) . ?
C1H H1H1 0.9900 . ?
C1H H1H2 0.9900 . ?
C2H N1H 1.499(12) . ?
C2H H2H1 0.9900 . ?
C2H H2H2 0.9900 . ?
C3H O2H 1.444(10) . ?
C3H C4H 1.499(13) . ?
C3H H3H1 0.9900 . ?
C3H H3H2 0.9900 . ?
C4H N1H 1.504(12) . ?
C4H H4H1 0.9900 . ?
C4H H4H2 0.9900 . ?
C5H O3H 1.438(12) . ?
C5H C6H 1.520(14) . ?
C5H H5H1 0.9900 . ?
C5H H5H2 0.9900 . ?
C6H N1H 1.475(12) . ?
C6H H6H1 0.9900 . ?
C6H H6H2 0.9900 . ?
O3H H3H 0.8400 . ?
Cl1 O2 1.403(9) . ?
Cl1 O3 1.416(9) . ?
Cl1 O1 1.425(9) . ?
Cl1 O4 1.465(9) . ?
Cl2 O5 1.353(10) . ?
Cl2 O8 1.385(13) . ?
Cl2 O7 1.430(12) . ?
Cl2 O6 1.441(9) . ?
N1 C1 1.178(12) . ?
C1 C2 1.426(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C3 1.204(13) . ?
C3 C4 1.440(14) . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9800 . ?
C4 H4G 0.9800 . ?
N3 C5 1.183(14) . ?
C5 C6 1.437(14) . ?
C6 H6E 0.9800 . ?
C6 H6F 0.9800 . ?
C6 H6G 0.9800 . ?
N4 C7 1.186(14) . ?
C7 C8 1.401(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N5 C9 1.182(14) . ?
C9 C10 1.419(14) . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C10 H10G 0.9800 . ?
Cl3 O11 1.42(2) . ?
Cl3 O12 1.42(3) . ?
Cl3 O10 1.420(18) . ?
Cl3 O9 1.44(3) . ?
N11 O31 1.20(3) . ?
N11 O41 1.27(2) . ?
N11 O21 1.31(9) . ?
O1W H1W 0.8600 . ?
O1W H2W 0.8601 . ?
N6 C11 1.188(15) . ?
C11 C12 1.428(16) . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C12 H12G 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
O1E Dy O2F 147.5(2) . . ?
O1E Dy O2G 122.2(2) . . ?
O2F Dy O2G 67.8(2) . . ?
O1E Dy O2H 68.3(2) . . ?
O2F Dy O2H 121.5(2) . . ?
O2G Dy O2H 148.2(2) . . ?
O1E Dy O1G 79.9(2) . . ?
O2F Dy O1G 130.9(2) . . ?
O2G Dy O1G 74.3(2) . . ?
O2H Dy O1G 78.9(2) . . ?
O1E Dy O2E 74.2(2) . . ?
O2F Dy O2E 78.3(2) . . ?
O2G Dy O2E 79.1(2) . . ?
O2H Dy O2E 131.1(2) . . ?
O1G Dy O2E 124.0(2) . . ?
O1E Dy O1F 78.3(2) . . ?
O2F Dy O1F 74.1(2) . . ?
O2G Dy O1F 130.7(2) . . ?
O2H Dy O1F 79.1(2) . . ?
O1G Dy O1F 153.5(2) . . ?
O2E Dy O1F 63.3(2) . . ?
O1E Dy O1H 130.4(2) . . ?
O2F Dy O1H 80.3(2) . . ?
O2G Dy O1H 79.0(2) . . ?
O2H Dy O1H 73.5(2) . . ?
O1G Dy O1H 62.4(2) . . ?
O2E Dy O1H 153.8(2) . . ?
O1F Dy O1H 124.1(2) . . ?
O1E Dy Ni4 120.86(15) . . ?
O2F Dy Ni4 88.31(15) . . ?
O2G Dy Ni4 43.83(15) . . ?
O2H Dy Ni4 104.40(15) . . ?
O1G Dy Ni4 42.63(15) . . ?
O2E Dy Ni4 121.59(15) . . ?
O1F Dy Ni4 160.66(15) . . ?
O1H Dy Ni4 42.65(15) . . ?
O1E Dy Ni1 43.55(15) . . ?
O2F Dy Ni1 103.93(14) . . ?
O2G Dy Ni1 119.82(16) . . ?
O2H Dy Ni1 88.87(15) . . ?
O1G Dy Ni1 121.90(16) . . ?
O2E Dy Ni1 42.33(15) . . ?
O1F Dy Ni1 42.99(15) . . ?
O1H Dy Ni1 161.06(15) . . ?
Ni4 Dy Ni1 153.95(4) . . ?
O1E Dy Ni5 88.19(15) . . ?
O2F Dy Ni5 120.72(14) . . ?
O2G Dy Ni5 105.14(15) . . ?
O2H Dy Ni5 43.15(15) . . ?
O1G Dy Ni5 43.16(15) . . ?
O2E Dy Ni5 160.87(15) . . ?
O1F Dy Ni5 121.00(16) . . ?
O1H Dy Ni5 42.31(14) . . ?
Ni4 Dy Ni5 61.48(4) . . ?
Ni1 Dy Ni5 125.90(4) . . ?
O1E Dy Ni2 104.30(15) . . ?
O2F Dy Ni2 43.19(14) . . ?
O2G Dy Ni2 88.27(15) . . ?
O2H Dy Ni2 119.78(15) . . ?
O1G Dy Ni2 161.20(15) . . ?
O2E Dy Ni2 43.20(15) . . ?
O1F Dy Ni2 42.51(16) . . ?
O1H Dy Ni2 121.93(14) . . ?
Ni4 Dy Ni2 125.90(4) . . ?
Ni1 Dy Ni2 60.85(4) . . ?
Ni5 Dy Ni2 153.31(4) . . ?
O1A Ni1 O2E 168.6(3) . . ?
O1A Ni1 N1E 105.7(3) . . ?
O2E Ni1 N1E 85.7(3) . . ?
O1A Ni1 O1F 92.7(3) . . ?
O2E Ni1 O1F 76.0(3) . . ?
N1E Ni1 O1F 161.5(3) . . ?
O1A Ni1 O1E 93.0(3) . . ?
O2E Ni1 O1E 87.9(2) . . ?
N1E Ni1 O1E 85.0(3) . . ?
O1F Ni1 O1E 92.5(2) . . ?
O1A Ni1 O3E 82.5(3) . . ?
O2E Ni1 O3E 99.6(3) . . ?
N1E Ni1 O3E 81.1(3) . . ?
O1F Ni1 O3E 103.4(3) . . ?
O1E Ni1 O3E 163.6(3) . . ?
O1A Ni1 Dy 120.36(19) . . ?
O2E Ni1 Dy 52.67(17) . . ?
N1E Ni1 Dy 114.0(2) . . ?
O1F Ni1 Dy 52.66(17) . . ?
O1E Ni1 Dy 50.66(16) . . ?
O3E Ni1 Dy 144.26(19) . . ?
O1B Ni2 O1F 166.3(3) . . ?
O1B Ni2 N1F 110.6(3) . . ?
O1F Ni2 N1F 83.0(3) . . ?
O1B Ni2 O2F 92.3(3) . . ?
O1F Ni2 O2F 87.5(2) . . ?
N1F Ni2 O2F 84.8(3) . . ?
O1B Ni2 O2E 91.3(3) . . ?
O1F Ni2 O2E 75.1(2) . . ?
N1F Ni2 O2E 157.9(3) . . ?
O2F Ni2 O2E 92.0(2) . . ?
O1B Ni2 O3F 83.6(3) . . ?
O1F Ni2 O3F 100.5(3) . . ?
N1F Ni2 O3F 81.0(3) . . ?
O2F Ni2 O3F 162.7(3) . . ?
O2E Ni2 O3F 104.8(2) . . ?
O1B Ni2 Dy 118.3(2) . . ?
O1F Ni2 Dy 52.26(17) . . ?
N1F Ni2 Dy 111.7(2) . . ?
O2F Ni2 Dy 50.43(17) . . ?
O2E Ni2 Dy 52.12(16) . . ?
O3F Ni2 Dy 145.28(19) . . ?
O2G Ni3 N1B 101.8(3) . . ?
O2G Ni3 O2F 79.6(2) . . ?
N1B Ni3 O2F 87.2(3) . . ?
O2G Ni3 N1C 86.9(3) . . ?
N1B Ni3 N1C 168.0(3) . . ?
O2F Ni3 N1C 102.5(3) . . ?
O2G Ni3 N2C 165.9(3) . . ?
N1B Ni3 N2C 91.5(3) . . ?
O2F Ni3 N2C 96.7(3) . . ?
N1C Ni3 N2C 80.6(3) . . ?
O2G Ni3 N3B 99.7(3) . . ?
N1B Ni3 N3B 80.4(3) . . ?
O2F Ni3 N3B 167.2(3) . . ?
N1C Ni3 N3B 90.1(3) . . ?
N2C Ni3 N3B 86.9(3) . . ?
O1C Ni4 N1G 105.8(3) . . ?
O1C Ni4 O1G 169.9(3) . . ?
N1G Ni4 O1G 84.2(3) . . ?
O1C Ni4 O1H 95.2(3) . . ?
N1G Ni4 O1H 159.0(3) . . ?
O1G Ni4 O1H 74.9(2) . . ?
O1C Ni4 O3G 84.3(3) . . ?
N1G Ni4 O3G 82.8(3) . . ?
O1G Ni4 O3G 99.0(3) . . ?
O1H Ni4 O3G 100.2(3) . . ?
O1C Ni4 O2G 91.4(2) . . ?
N1G Ni4 O2G 85.0(3) . . ?
O1G Ni4 O2G 87.6(2) . . ?
O1H Ni4 O2G 94.1(2) . . ?
O3G Ni4 O2G 165.4(3) . . ?
O1C Ni4 Dy 120.21(19) . . ?
N1G Ni4 Dy 113.3(3) . . ?
O1G Ni4 Dy 52.29(17) . . ?
O1H Ni4 Dy 52.91(16) . . ?
O3G Ni4 Dy 142.3(2) . . ?
O2G Ni4 Dy 51.11(17) . . ?
O1D Ni5 O1H 169.5(3) . . ?
O1D Ni5 N1H 106.7(3) . . ?
O1H Ni5 N1H 83.7(3) . . ?
O1D Ni5 O2H 92.0(2) . . ?
O1H Ni5 O2H 87.7(2) . . ?
N1H Ni5 O2H 85.1(3) . . ?
O1D Ni5 O1G 95.3(3) . . ?
O1H Ni5 O1G 74.2(2) . . ?
N1H Ni5 O1G 157.9(3) . . ?
O2H Ni5 O1G 93.1(2) . . ?
O1D Ni5 O3H 83.4(3) . . ?
O1H Ni5 O3H 99.7(2) . . ?
N1H Ni5 O3H 81.4(3) . . ?
O2H Ni5 O3H 163.8(3) . . ?
O1G Ni5 O3H 102.8(3) . . ?
O1D Ni5 Dy 120.07(19) . . ?
O1H Ni5 Dy 52.58(17) . . ?
N1H Ni5 Dy 113.0(2) . . ?
O2H Ni5 Dy 50.84(17) . . ?
O1G Ni5 Dy 51.87(16) . . ?
O3H Ni5 Dy 143.94(18) . . ?
O1E Ni6 O2H 79.8(2) . . ?
O1E Ni6 N1D 102.9(3) . . ?
O2H Ni6 N1D 86.8(3) . . ?
O1E Ni6 N1A 87.3(3) . . ?
O2H Ni6 N1A 102.2(3) . . ?
N1D Ni6 N1A 167.6(3) . . ?
O1E Ni6 N3D 99.4(3) . . ?
O2H Ni6 N3D 166.7(3) . . ?
N1D Ni6 N3D 80.5(3) . . ?
N1A Ni6 N3D 91.0(3) . . ?
O1E Ni6 N3A 166.5(3) . . ?
O2H Ni6 N3A 98.2(3) . . ?
N1D Ni6 N3A 90.3(3) . . ?
N1A Ni6 N3A 80.1(3) . . ?
N3D Ni6 N3A 85.5(3) . . ?
N1A C1A C15A 117.3(9) . . ?
N1A C1A C2A 136.0(10) . . ?
C15A C1A C2A 106.4(9) . . ?
C3A C2A C7A 119.5(9) . . ?
C3A C2A C1A 131.1(10) . . ?
C7A C2A C1A 109.4(9) . . ?
C4A C3A C2A 117.9(11) . . ?
C4A C3A H3A 121.0 . . ?
C2A C3A H3A 121.0 . . ?
C3A C4A C5A 122.3(10) . . ?
C3A C4A H4A 118.8 . . ?
C5A C4A H4A 118.8 . . ?
C4A C5A C6A 120.5(10) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C7A C6A C5A 117.8(10) . . ?
C7A C6A H6A 121.1 . . ?
C5A C6A H6A 121.1 . . ?
C6A C7A C2A 121.9(9) . . ?
C6A C7A C8A 130.2(10) . . ?
C2A C7A C8A 107.8(9) . . ?
N2A C8A C15A 124.1(9) . . ?
N2A C8A C7A 129.5(10) . . ?
C15A C8A C7A 106.3(8) . . ?
N2A C9A C10A 116.5(9) . . ?
N2A C9A C14A 123.3(9) . . ?
C10A C9A C14A 120.3(9) . . ?
C11A C10A C9A 120.5(10) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C10A C11A C12A 119.1(10) . . ?
C10A C11A H11A 120.4 . . ?
C12A C11A H11A 120.4 . . ?
C13A C12A C11A 122.9(10) . . ?
C13A C12A H12A 118.5 . . ?
C11A C12A H12A 118.5 . . ?
C12A C13A C14A 118.2(10) . . ?
C12A C13A H13A 120.9 . . ?
C14A C13A H13A 120.9 . . ?
N3A C14A C13A 119.9(9) . . ?
N3A C14A C9A 121.1(9) . . ?
C13A C14A C9A 119.0(9) . . ?
N3A C15A C8A 123.3(9) . . ?
N3A C15A C1A 126.6(9) . . ?
C8A C15A C1A 110.0(8) . . ?
C1A N1A O1A 118.0(9) . . ?
C1A N1A Ni6 114.5(7) . . ?
O1A N1A Ni6 125.9(6) . . ?
C8A N2A C9A 113.1(9) . . ?
C15A N3A C14A 115.0(9) . . ?
C15A N3A Ni6 100.9(6) . . ?
C14A N3A Ni6 143.2(7) . . ?
N1A O1A Ni1 112.1(6) . . ?
N1B C1B C15B 116.5(9) . . ?
N1B C1B C2B 136.5(10) . . ?
C15B C1B C2B 107.0(10) . . ?
C3B C2B C7B 120.6(10) . . ?
C3B C2B C1B 131.2(11) . . ?
C7B C2B C1B 108.2(10) . . ?
C4B C3B C2B 118.9(12) . . ?
C4B C3B H3B 120.6 . . ?
C2B C3B H3B 120.6 . . ?
C3B C4B C5B 120.9(13) . . ?
C3B C4B H4B 119.5 . . ?
C5B C4B H4B 119.5 . . ?
C4B C5B C6B 121.1(12) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B H5B 119.4 . . ?
C7B C6B C5B 118.4(12) . . ?
C7B C6B H6B 120.8 . . ?
C5B C6B H6B 120.8 . . ?
C6B C7B C2B 120.0(11) . . ?
C6B C7B C8B 131.7(11) . . ?
C2B C7B C8B 108.3(9) . . ?
N2B C8B C15B 122.2(10) . . ?
N2B C8B C7B 130.3(10) . . ?
C15B C8B C7B 107.5(9) . . ?
N2B C9B C10B 119.9(10) . . ?
N2B C9B C14B 122.1(9) . . ?
C10B C9B C14B 117.9(11) . . ?
C11B C10B C9B 122.7(11) . . ?
C11B C10B H10B 118.6 . . ?
C9B C10B H10B 118.6 . . ?
C10B C11B C12B 119.8(10) . . ?
C10B C11B H11B 120.1 . . ?
C12B C11B H11B 120.1 . . ?
C13B C12B C11B 118.4(11) . . ?
C13B C12B H12B 120.8 . . ?
C11B C12B H12B 120.8 . . ?
C12B C13B C14B 122.3(11) . . ?
C12B C13B H13B 118.8 . . ?
C14B C13B H13B 118.8 . . ?
N3B C14B C13B 120.3(9) . . ?
N3B C14B C9B 121.0(10) . . ?
C13B C14B C9B 118.7(9) . . ?
N3B C15B C8B 125.2(10) . . ?
N3B C15B C1B 125.9(10) . . ?
C8B C15B C1B 108.8(10) . . ?
C1B N1B O1B 116.9(8) . . ?
C1B N1B Ni3 114.4(7) . . ?
O1B N1B Ni3 127.3(6) . . ?
C8B N2B C9B 115.6(9) . . ?
C15B N3B C14B 113.9(9) . . ?
C15B N3B Ni3 102.1(7) . . ?
C14B N3B Ni3 142.7(7) . . ?
N1B O1B Ni2 113.3(5) . . ?
N1C C1C C15C 117.5(9) . . ?
N1C C1C C2C 135.6(9) . . ?
C15C C1C C2C 106.8(8) . . ?
C3C C2C C7C 121.9(10) . . ?
C3C C2C C1C 130.3(10) . . ?
C7C C2C C1C 107.8(9) . . ?
C2C C3C C4C 116.5(11) . . ?
C2C C3C H3C 121.7 . . ?
C4C C3C H3C 121.7 . . ?
C5C C4C C3C 122.4(11) . . ?
C5C C4C H4C 118.8 . . ?
C3C C4C H4C 118.8 . . ?
C4C C5C C6C 121.1(11) . . ?
C4C C5C H5C 119.5 . . ?
C6C C5C H5C 119.5 . . ?
C7C C6C C5C 117.5(11) . . ?
C7C C6C H6C 121.3 . . ?
C5C C6C H6C 121.3 . . ?
C6C C7C C2C 120.6(11) . . ?
C6C C7C C8C 129.8(10) . . ?
C2C C7C C8C 109.6(8) . . ?
N3C C8C C15C 121.9(9) . . ?
N3C C8C C7C 130.9(9) . . ?
C15C C8C C7C 107.2(8) . . ?
N3C C9C C10C 118.2(9) . . ?
N3C C9C C14C 123.7(9) . . ?
C10C C9C C14C 118.0(9) . . ?
C11C C10C C9C 122.6(10) . . ?
C11C C10C H10C 118.7 . . ?
C9C C10C H10C 118.7 . . ?
C10C C11C C12C 118.8(10) . . ?
C10C C11C H11C 120.6 . . ?
C12C C11C H11C 120.6 . . ?
C13C C12C C11C 120.9(10) . . ?
C13C C12C H12C 119.6 . . ?
C11C C12C H12C 119.6 . . ?
C12C C13C C14C 120.2(10) . . ?
C12C C13C H13C 119.9 . . ?
C14C C13C H13C 119.9 . . ?
C13C C14C N2C 121.9(9) . . ?
C13C C14C C9C 119.3(9) . . ?
N2C C14C C9C 118.7(8) . . ?
N2C C15C C1C 126.0(9) . . ?
N2C C15C C8C 125.3(9) . . ?
C1C C15C C8C 108.5(9) . . ?
C1C N1C O1C 119.0(8) . . ?
C1C N1C Ni3 112.4(6) . . ?
O1C N1C Ni3 127.0(6) . . ?
C15C N2C C14C 115.2(8) . . ?
C15C N2C Ni3 102.3(6) . . ?
C14C N2C Ni3 142.4(6) . . ?
C8C N3C C9C 114.8(8) . . ?
N1C O1C Ni4 112.2(5) . . ?
N1D C1D C15D 116.8(8) . . ?
N1D C1D C2D 135.4(9) . . ?
C15D C1D C2D 107.8(8) . . ?
C3D C2D C7D 121.1(9) . . ?
C3D C2D C1D 131.7(9) . . ?
C7D C2D C1D 107.1(8) . . ?
C2D C3D C4D 117.8(10) . . ?
C2D C3D H3D 121.1 . . ?
C4D C3D H3D 121.1 . . ?
C5D C4D C3D 120.8(10) . . ?
C5D C4D H4D 119.6 . . ?
C3D C4D H4D 119.6 . . ?
C4D C5D C6D 121.8(10) . . ?
C4D C5D H5D 119.1 . . ?
C6D C5D H5D 119.1 . . ?
C7D C6D C5D 118.6(10) . . ?
C7D C6D H6D 120.7 . . ?
C5D C6D H6D 120.7 . . ?
C6D C7D C2D 119.9(10) . . ?
C6D C7D C8D 131.6(10) . . ?
C2D C7D C8D 108.5(8) . . ?
N2D C8D C15D 122.3(9) . . ?
N2D C8D C7D 129.9(9) . . ?
C15D C8D C7D 107.8(9) . . ?
N2D C9D C10D 118.3(9) . . ?
N2D C9D C14D 123.6(8) . . ?
C10D C9D C14D 118.1(9) . . ?
C11D C10D C9D 122.5(10) . . ?
C11D C10D H10D 118.7 . . ?
C9D C10D H10D 118.7 . . ?
C10D C11D C12D 120.4(9) . . ?
C10D C11D H11D 119.8 . . ?
C12D C11D H11D 119.8 . . ?
C13D C12D C11D 120.6(10) . . ?
C13D C12D H12D 119.7 . . ?
C11D C12D H12D 119.7 . . ?
C12D C13D C14D 119.5(10) . . ?
C12D C13D H13D 120.3 . . ?
C14D C13D H13D 120.3 . . ?
N3D C14D C13D 120.5(9) . . ?
N3D C14D C9D 120.5(9) . . ?
C13D C14D C9D 118.9(9) . . ?
N3D C15D C8D 125.9(9) . . ?
N3D C15D C1D 125.3(8) . . ?
C8D C15D C1D 108.7(9) . . ?
C1D N1D O1D 118.2(8) . . ?
C1D N1D Ni6 113.3(6) . . ?
O1D N1D Ni6 126.8(6) . . ?
C8D N2D C9D 113.5(8) . . ?
C15D N3D C14D 113.9(8) . . ?
C15D N3D Ni6 103.2(6) . . ?
C14D N3D Ni6 142.8(7) . . ?
N1D O1D Ni5 112.7(5) . . ?
O1E C1E C2E 110.9(8) . . ?
O1E C1E H1E1 109.5 . . ?
C2E C1E H1E1 109.5 . . ?
O1E C1E H1E2 109.5 . . ?
C2E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 108.0 . . ?
N1E C2E C1E 110.0(8) . . ?
N1E C2E H2E1 109.7 . . ?
C1E C2E H2E1 109.7 . . ?
N1E C2E H2E2 109.7 . . ?
C1E C2E H2E2 109.7 . . ?
H2E1 C2E H2E2 108.2 . . ?
O2E C3E C4E 108.8(8) . . ?
O2E C3E H3E1 109.9 . . ?
C4E C3E H3E1 109.9 . . ?
O2E C3E H3E2 109.9 . . ?
C4E C3E H3E2 109.9 . . ?
H3E1 C3E H3E2 108.3 . . ?
N1E C4E C3E 113.2(8) . . ?
N1E C4E H4E1 108.9 . . ?
C3E C4E H4E1 108.9 . . ?
N1E C4E H4E2 108.9 . . ?
C3E C4E H4E2 108.9 . . ?
H4E1 C4E H4E2 107.8 . . ?
O3E C5E C6E 109.1(8) . . ?
O3E C5E H5E1 109.9 . . ?
C6E C5E H5E1 109.9 . . ?
O3E C5E H5E2 109.9 . . ?
C6E C5E H5E2 109.9 . . ?
H5E1 C5E H5E2 108.3 . . ?
N1E C6E C5E 111.4(8) . . ?
N1E C6E H6E1 109.3 . . ?
C5E C6E H6E1 109.3 . . ?
N1E C6E H6E2 109.3 . . ?
C5E C6E H6E2 109.3 . . ?
H6E1 C6E H6E2 108.0 . . ?
C6E N1E C2E 114.2(8) . . ?
C6E N1E C4E 113.2(8) . . ?
C2E N1E C4E 110.5(8) . . ?
C6E N1E Ni1 106.1(6) . . ?
C2E N1E Ni1 105.1(6) . . ?
C4E N1E Ni1 107.0(6) . . ?
C1E O1E Ni6 117.7(5) . . ?
C1E O1E Ni1 108.5(5) . . ?
Ni6 O1E Ni1 112.4(3) . . ?
C1E O1E Dy 121.8(5) . . ?
Ni6 O1E Dy 106.3(3) . . ?
Ni1 O1E Dy 85.8(2) . . ?
C3E O2E Ni1 108.0(6) . . ?
C3E O2E Ni2 116.9(5) . . ?
Ni1 O2E Ni2 95.9(3) . . ?
C3E O2E Dy 152.4(6) . . ?
Ni1 O2E Dy 85.0(2) . . ?
Ni2 O2E Dy 84.7(2) . . ?
C5E O3E Ni1 110.5(6) . . ?
C5E O3E H3E 109.4 . . ?
Ni1 O3E H3E 116.6 . . ?
O1F C1F C2F 110.3(7) . . ?
O1F C1F H1F1 109.6 . . ?
C2F C1F H1F1 109.6 . . ?
O1F C1F H1F2 109.6 . . ?
C2F C1F H1F2 109.6 . . ?
H1F1 C1F H1F2 108.1 . . ?
N1F C2F C1F 112.9(8) . . ?
N1F C2F H2F1 109.0 . . ?
C1F C2F H2F1 109.0 . . ?
N1F C2F H2F2 109.0 . . ?
C1F C2F H2F2 109.0 . . ?
H2F1 C2F H2F2 107.8 . . ?
O2F C3F C4F 110.7(8) . . ?
O2F C3F H3F1 109.5 . . ?
C4F C3F H3F1 109.5 . . ?
O2F C3F H3F2 109.5 . . ?
C4F C3F H3F2 109.5 . . ?
H3F1 C3F H3F2 108.1 . . ?
N1F C4F C3F 109.6(7) . . ?
N1F C4F H4F1 109.8 . . ?
C3F C4F H4F1 109.8 . . ?
N1F C4F H4F2 109.8 . . ?
C3F C4F H4F2 109.8 . . ?
H4F1 C4F H4F2 108.2 . . ?
O3F C5F C6F 107.4(8) . . ?
O3F C5F H5F1 110.2 . . ?
C6F C5F H5F1 110.2 . . ?
O3F C5F H5F2 110.2 . . ?
C6F C5F H5F2 110.2 . . ?
H5F1 C5F H5F2 108.5 . . ?
N1F C6F C5F 110.7(8) . . ?
N1F C6F H6F1 109.5 . . ?
C5F C6F H6F1 109.5 . . ?
N1F C6F H6F2 109.5 . . ?
C5F C6F H6F2 109.5 . . ?
H6F1 C6F H6F2 108.1 . . ?
C4F N1F C2F 111.9(8) . . ?
C4F N1F C6F 112.6(7) . . ?
C2F N1F C6F 112.9(7) . . ?
C4F N1F Ni2 104.7(5) . . ?
C2F N1F Ni2 109.1(6) . . ?
C6F N1F Ni2 105.0(6) . . ?
C1F O1F Ni2 106.8(5) . . ?
C1F O1F Ni1 117.8(5) . . ?
Ni2 O1F Ni1 96.0(3) . . ?
C1F O1F Dy 152.5(5) . . ?
Ni2 O1F Dy 85.2(2) . . ?
Ni1 O1F Dy 84.3(2) . . ?
C3F O2F Ni3 118.7(5) . . ?
C3F O2F Ni2 108.5(5) . . ?
Ni3 O2F Ni2 112.9(3) . . ?
C3F O2F Dy 119.6(5) . . ?
Ni3 O2F Dy 106.4(3) . . ?
Ni2 O2F Dy 86.4(2) . . ?
C5F O3F Ni2 113.4(5) . . ?
C5F O3F H3F 109.0 . . ?
Ni2 O3F H3F 92.2 . . ?
O1G C1G C2G 108.7(8) . . ?
O1G C1G H1G1 109.9 . . ?
C2G C1G H1G1 109.9 . . ?
O1G C1G H1G2 109.9 . . ?
C2G C1G H1G2 109.9 . . ?
H1G1 C1G H1G2 108.3 . . ?
N1G C2G C1G 112.3(8) . . ?
N1G C2G H2G1 109.2 . . ?
C1G C2G H2G1 109.2 . . ?
N1G C2G H2G2 109.2 . . ?
C1G C2G H2G2 109.2 . . ?
H2G1 C2G H2G2 107.9 . . ?
O2G C3G C4G 112.6(8) . . ?
O2G C3G H3G1 109.1 . . ?
C4G C3G H3G1 109.1 . . ?
O2G C3G H3G2 109.1 . . ?
C4G C3G H3G2 109.1 . . ?
H3G1 C3G H3G2 107.8 . . ?
N1G C4G C3G 107.9(8) . . ?
N1G C4G H4G1 110.1 . . ?
C3G C4G H4G1 110.1 . . ?
N1G C4G H4G2 110.1 . . ?
C3G C4G H4G2 110.1 . . ?
H4G1 C4G H4G2 108.4 . . ?
O3G C5G C6G 107.9(9) . . ?
O3G C5G H5G1 110.1 . . ?
C6G C5G H5G1 110.1 . . ?
O3G C5G H5G2 110.1 . . ?
C6G C5G H5G2 110.1 . . ?
H5G1 C5G H5G2 108.4 . . ?
C5G C6G N1G 112.1(9) . . ?
C5G C6G H6G1 109.2 . . ?
N1G C6G H6G1 109.2 . . ?
C5G C6G H6G2 109.2 . . ?
N1G C6G H6G2 109.2 . . ?
H6G1 C6G H6G2 107.9 . . ?
C4G N1G C6G 114.9(9) . . ?
C4G N1G C2G 111.7(9) . . ?
C6G N1G C2G 111.1(8) . . ?
C4G N1G Ni4 105.0(6) . . ?
C6G N1G Ni4 103.9(7) . . ?
C2G N1G Ni4 109.6(6) . . ?
C1G O1G Ni4 109.2(5) . . ?
C1G O1G Ni5 115.9(6) . . ?
Ni4 O1G Ni5 96.9(3) . . ?
C1G O1G Dy 151.9(6) . . ?
Ni4 O1G Dy 85.1(2) . . ?
Ni5 O1G Dy 85.0(2) . . ?
C3G O2G Ni3 119.0(5) . . ?
C3G O2G Ni4 106.4(5) . . ?
Ni3 O2G Ni4 112.8(3) . . ?
C3G O2G Dy 122.4(5) . . ?
Ni3 O2G Dy 106.2(3) . . ?
Ni4 O2G Dy 85.1(2) . . ?
C5G O3G Ni4 111.5(7) . . ?
C5G O3G H3G 109.6 . . ?
Ni4 O3G H3G 94.3 . . ?
O1H C1H C2H 110.0(8) . . ?
O1H C1H H1H1 109.7 . . ?
C2H C1H H1H1 109.7 . . ?
O1H C1H H1H2 109.7 . . ?
C2H C1H H1H2 109.7 . . ?
H1H1 C1H H1H2 108.2 . . ?
C1H C2H N1H 113.0(9) . . ?
C1H C2H H2H1 109.0 . . ?
N1H C2H H2H1 109.0 . . ?
C1H C2H H2H2 109.0 . . ?
N1H C2H H2H2 109.0 . . ?
H2H1 C2H H2H2 107.8 . . ?
O2H C3H C4H 111.8(8) . . ?
O2H C3H H3H1 109.3 . . ?
C4H C3H H3H1 109.3 . . ?
O2H C3H H3H2 109.3 . . ?
C4H C3H H3H2 109.3 . . ?
H3H1 C3H H3H2 107.9 . . ?
C3H C4H N1H 108.6(8) . . ?
C3H C4H H4H1 110.0 . . ?
N1H C4H H4H1 110.0 . . ?
C3H C4H H4H2 110.0 . . ?
N1H C4H H4H2 110.0 . . ?
H4H1 C4H H4H2 108.4 . . ?
O3H C5H C6H 110.1(8) . . ?
O3H C5H H5H1 109.6 . . ?
C6H C5H H5H1 109.6 . . ?
O3H C5H H5H2 109.6 . . ?
C6H C5H H5H2 109.6 . . ?
H5H1 C5H H5H2 108.2 . . ?
N1H C6H C5H 109.9(8) . . ?
N1H C6H H6H1 109.7 . . ?
C5H C6H H6H1 109.7 . . ?
N1H C6H H6H2 109.7 . . ?
C5H C6H H6H2 109.7 . . ?
H6H1 C6H H6H2 108.2 . . ?
C6H N1H C2H 113.2(7) . . ?
C6H N1H C4H 112.7(8) . . ?
C2H N1H C4H 111.6(8) . . ?
C6H N1H Ni5 106.1(6) . . ?
C2H N1H Ni5 108.5(6) . . ?
C4H N1H Ni5 104.1(5) . . ?
C1H O1H Ni5 106.9(6) . . ?
C1H O1H Ni4 117.2(6) . . ?
Ni5 O1H Ni4 97.8(3) . . ?
C1H O1H Dy 152.4(6) . . ?
Ni5 O1H Dy 85.1(2) . . ?
Ni4 O1H Dy 84.4(2) . . ?
C3H O2H Ni6 118.5(6) . . ?
C3H O2H Ni5 107.6(5) . . ?
Ni6 O2H Ni5 112.9(3) . . ?
C3H O2H Dy 121.7(5) . . ?
Ni6 O2H Dy 105.6(2) . . ?
Ni5 O2H Dy 86.0(2) . . ?
C5H O3H Ni5 109.9(6) . . ?
C5H O3H H3H 109.6 . . ?
Ni5 O3H H3H 120.2 . . ?
O2 Cl1 O3 113.8(8) . . ?
O2 Cl1 O1 110.4(6) . . ?
O3 Cl1 O1 110.4(7) . . ?
O2 Cl1 O4 105.9(7) . . ?
O3 Cl1 O4 107.0(6) . . ?
O1 Cl1 O4 109.2(7) . . ?
O5 Cl2 O8 109.8(10) . . ?
O5 Cl2 O7 105.2(11) . . ?
O8 Cl2 O7 110.4(14) . . ?
O5 Cl2 O6 112.5(7) . . ?
O8 Cl2 O6 108.5(8) . . ?
O7 Cl2 O6 110.4(7) . . ?
N1 C1 C2 179.2(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 178(2) . . ?
C3 C4 H4E 109.5 . . ?
C3 C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
C3 C4 H4G 109.5 . . ?
H4E C4 H4G 109.5 . . ?
H4F C4 H4G 109.5 . . ?
N3 C5 C6 176.2(19) . . ?
C5 C6 H6E 109.5 . . ?
C5 C6 H6F 109.5 . . ?
H6E C6 H6F 109.5 . . ?
C5 C6 H6G 109.5 . . ?
H6E C6 H6G 109.5 . . ?
H6F C6 H6G 109.5 . . ?
N4 C7 C8 178(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 C10 172(2) . . ?
C9 C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9 C10 H10G 109.5 . . ?
H10E C10 H10G 109.5 . . ?
H10F C10 H10G 109.5 . . ?
O11 Cl3 O12 114.2(17) . . ?
O11 Cl3 O10 106.6(13) . . ?
O12 Cl3 O10 107.3(15) . . ?
O11 Cl3 O9 107.5(15) . . ?
O12 Cl3 O9 112.2(15) . . ?
O10 Cl3 O9 108.9(16) . . ?
O31 N11 O41 124(2) . . ?
O31 N11 O21 121(4) . . ?
O41 N11 O21 113(4) . . ?
H1W O1W H2W 109.0 . . ?
N6 C11 C12 154(2) . . ?
C11 C12 H12E 109.5 . . ?
C11 C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C11 C12 H12G 109.5 . . ?
H12E C12 H12G 109.5 . . ?
H12F C12 H12G 109.5 . . ?

_refine_diff_density_max         1.933
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.170

_vrf_CELLZ01_at2436a             
;
PROBLEM:  WARNING: H atoms missing from atom site list. Is this intentional?
RESPONSE: The hydrogen atoms from disordered water molecules were not found. 
;
####################################################################### 
# 
# 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_at2816aa
_database_code_depnum_ccdc_archive 'CCDC 1849655'
_audit_update_record             
;
2018-08-21 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84 H82 Gd N16 Ni6 O16, Cl O4, 4(C2 H3 N), H2 O'
_chemical_formula_sum            'C92 H96 Cl Gd N20 Ni6 O21'
_chemical_formula_weight         2362.84

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

_space_group_crystal_system      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                   13.217(6)
_cell_length_b                   17.084(6)
_cell_length_c                   22.417(9)
_cell_angle_alpha                81.23(8)
_cell_angle_beta                 78.33(7)
_cell_angle_gamma                74.33(6)
_cell_volume                     4747(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2847
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      37.50

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             2410
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.963
_shelx_estimated_absorpt_T_min   0.493
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'KUMA diffractometer with Sapphire2 CCD detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43539
_diffrn_reflns_av_unetI/netI     0.4198
_diffrn_reflns_av_R_equivalents  0.2651
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.850
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16682
_reflns_number_gt                5170
_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Diamond - Crystal and Molecular Structure Visualization'
_computing_publication_material  SHELXL-2018/1
_refine_special_details          
;
The diffraction was very weak and some restrains were used during refining of this strucure.
The ClO4- was refined as disordered over two possitions with occupation factors 0.5.
Addtionally DFIX restrain for Cl-O and O-O distances were used for both parts of ClO4-. 
The acetonitrile molecules were restrained (SAME instruction) to be the
same as all other acetonitrile in the structure. Also ISOR restrains were used to prevent
atoms (C15D C13C N1C N3A C3F N1A N1D C5D C13D C14B C3G C10B O1G) from 
becoming non-positive-definite.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)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         16682
_refine_ls_number_parameters     1218
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.2535
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.1995
_refine_ls_wR_factor_gt          0.1565
_refine_ls_goodness_of_fit_ref   0.770
_refine_ls_restrained_S_all      0.772
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd Gd 0.50390(7) 0.25708(5) 0.24582(4) 0.0282(3) Uani 1 1 d . . . . .
Ni1 Ni 0.54417(16) 0.06912(13) 0.27125(9) 0.0329(6) Uani 1 1 d . . . . .
Ni2 Ni 0.50946(15) 0.17480(12) 0.37670(9) 0.0301(5) Uani 1 1 d . . . . .
Ni3 Ni 0.34482(15) 0.37138(12) 0.36595(9) 0.0292(5) Uani 1 1 d . . . . .
Ni4 Ni 0.37681(16) 0.42943(12) 0.20797(9) 0.0326(5) Uani 1 1 d . . . . .
Ni5 Ni 0.58815(15) 0.35225(12) 0.12721(9) 0.0323(5) Uani 1 1 d . . . . .
Ni6 Ni 0.66195(15) 0.14050(12) 0.12650(9) 0.0262(5) Uani 1 1 d . . . . .
C1A C 0.8386(12) 0.0158(10) 0.1622(7) 0.031(4) Uani 1 1 d . . . . .
C2A C 0.9241(12) -0.0482(9) 0.1828(7) 0.022(4) Uani 1 1 d . . . . .
C3A C 0.9265(13) -0.1047(12) 0.2319(8) 0.046(5) Uani 1 1 d . . . . .
H3A H 0.862805 -0.106159 0.260284 0.056 Uiso 1 1 calc R U . . .
C4A C 1.0223(16) -0.1615(11) 0.2415(8) 0.056(5) Uani 1 1 d . . . . .
H4A H 1.024198 -0.199978 0.276849 0.068 Uiso 1 1 calc R U . . .
C5A C 1.1192(15) -0.1608(13) 0.1966(9) 0.067(6) Uani 1 1 d . . . . .
H5A H 1.183963 -0.200081 0.201585 0.081 Uiso 1 1 calc R U . . .
C6A C 1.1152(14) -0.1022(12) 0.1468(8) 0.052(5) Uani 1 1 d . . . . .
H6A H 1.177372 -0.100918 0.117201 0.062 Uiso 1 1 calc R U . . .
C7A C 1.0211(12) -0.0460(10) 0.1404(8) 0.032(4) Uani 1 1 d . . . . .
C8A C 0.9981(12) 0.0193(10) 0.0913(8) 0.032(4) Uani 1 1 d . . . . .
C9A C 1.0060(13) 0.1137(10) 0.0078(7) 0.034(4) Uani 1 1 d . . . . .
C10A C 1.0639(12) 0.1450(10) -0.0448(7) 0.034(4) Uani 1 1 d . . . . .
H10A H 1.136322 0.117021 -0.056287 0.041 Uiso 1 1 calc R U . . .
C11A C 1.0238(13) 0.2126(10) -0.0805(7) 0.040(4) Uani 1 1 d . . . . .
H11A H 1.067938 0.234503 -0.114105 0.048 Uiso 1 1 calc R U . . .
C12A C 0.9152(12) 0.2493(10) -0.0664(7) 0.034(4) Uani 1 1 d . . . . .
H12A H 0.883780 0.294959 -0.092349 0.040 Uiso 1 1 calc R U . . .
C13A C 0.8552(12) 0.2214(10) -0.0172(7) 0.033(4) Uani 1 1 d . . . . .
H13A H 0.781835 0.248749 -0.008621 0.040 Uiso 1 1 calc R U . . .
C14A C 0.8961(12) 0.1513(9) 0.0239(7) 0.027(4) Uani 1 1 d . . . . .
C15A C 0.8833(12) 0.0607(10) 0.1060(7) 0.028(4) Uani 1 1 d . . . . .
N1A N 0.7346(10) 0.0428(7) 0.1839(5) 0.026(3) Uani 1 1 d . U . . .
N2A N 1.0548(10) 0.0474(9) 0.0414(6) 0.043(4) Uani 1 1 d . . . . .
N3A N 0.8334(9) 0.1228(7) 0.0731(5) 0.017(3) Uani 1 1 d . U . . .
O1A O 0.6895(8) 0.0025(6) 0.2297(4) 0.032(3) Uani 1 1 d . . . . .
C1B C 0.2115(15) 0.2854(12) 0.4554(8) 0.050(5) Uani 1 1 d . . . . .
C2B C 0.1515(12) 0.2394(10) 0.5000(7) 0.028(4) Uani 1 1 d . . . . .
C3B C 0.1828(13) 0.1666(12) 0.5345(7) 0.051(5) Uani 1 1 d . . . . .
H3B H 0.255772 0.137821 0.530316 0.061 Uiso 1 1 calc R U . . .
C4B C 0.1049(16) 0.1349(11) 0.5763(8) 0.056(5) Uani 1 1 d . . . . .
H4B H 0.123695 0.081513 0.596801 0.068 Uiso 1 1 calc R U . . .
C5B C -0.0013(14) 0.1828(12) 0.5876(8) 0.053(5) Uani 1 1 d . . . . .
H5B H -0.052010 0.162976 0.618264 0.064 Uiso 1 1 calc R U . . .
C6B C -0.0325(14) 0.2586(11) 0.5545(8) 0.046(5) Uani 1 1 d . . . . .
H6B H -0.104658 0.289256 0.560319 0.055 Uiso 1 1 calc R U . . .
C7B C 0.0455(15) 0.2879(12) 0.5128(8) 0.052(6) Uani 1 1 d . . . . .
C8B C 0.0331(14) 0.3636(11) 0.4720(8) 0.037(5) Uani 1 1 d . . . . .
C9B C -0.0256(13) 0.4889(10) 0.4256(7) 0.028(4) Uani 1 1 d . . . . .
C10B C -0.1055(14) 0.5583(12) 0.4179(8) 0.051(5) Uani 1 1 d . U . . .
H10B H -0.173588 0.559804 0.442328 0.061 Uiso 1 1 calc R U . . .
C11B C -0.0939(13) 0.6272(11) 0.3765(8) 0.048(5) Uani 1 1 d . . . . .
H11B H -0.151992 0.673578 0.372489 0.057 Uiso 1 1 calc R U . . .
C12B C 0.0083(15) 0.6243(13) 0.3412(8) 0.055(5) Uani 1 1 d . . . . .
H12B H 0.019054 0.669165 0.312167 0.066 Uiso 1 1 calc R U . . .
C13B C 0.0911(14) 0.5588(11) 0.3481(7) 0.040(5) Uani 1 1 d . . . . .
H13B H 0.159062 0.559064 0.324087 0.048 Uiso 1 1 calc R U . . .
C14B C 0.0792(12) 0.4910(10) 0.3893(6) 0.026(4) Uani 1 1 d . U . . .
C15B C 0.1392(13) 0.3611(11) 0.4376(7) 0.030(4) Uani 1 1 d . . . . .
N1B N 0.3115(11) 0.2734(8) 0.4241(5) 0.036(4) Uani 1 1 d . . . . .
N2B N -0.0438(11) 0.4265(10) 0.4672(6) 0.041(4) Uani 1 1 d . . . . .
N3B N 0.1638(10) 0.4206(9) 0.3978(6) 0.035(4) Uani 1 1 d . . . . .
O1B O 0.3780(8) 0.2059(7) 0.4416(5) 0.034(3) Uani 1 1 d . . . . .
C1C C 0.3525(11) 0.5372(9) 0.3620(8) 0.031(4) Uani 1 1 d . . . . .
C2C C 0.3333(11) 0.6266(10) 0.3591(7) 0.030(4) Uani 1 1 d . . . . .
C3C C 0.3049(11) 0.6882(10) 0.3142(7) 0.031(4) Uani 1 1 d . . . . .
H3C H 0.297833 0.675560 0.275678 0.037 Uiso 1 1 calc R U . . .
C4C C 0.2865(12) 0.7692(11) 0.3252(8) 0.044(5) Uani 1 1 d . . . . .
H4C H 0.270277 0.811948 0.293588 0.053 Uiso 1 1 calc R U . . .
C5C C 0.2918(12) 0.7874(11) 0.3828(8) 0.043(5) Uani 1 1 d . . . . .
H5C H 0.280082 0.843023 0.389319 0.052 Uiso 1 1 calc R U . . .
C6C C 0.3132(11) 0.7284(10) 0.4304(7) 0.029(4) Uani 1 1 d . . . . .
H6C H 0.313409 0.741178 0.470125 0.035 Uiso 1 1 calc R U . . .
C7C C 0.3349(11) 0.6477(10) 0.4163(7) 0.025(4) Uani 1 1 d . . . . .
C8C C 0.3527(11) 0.5707(11) 0.4582(8) 0.036(5) Uani 1 1 d . . . . .
C9C C 0.3726(11) 0.4786(10) 0.5441(7) 0.026(4) Uani 1 1 d . . . . .
C10C C 0.3772(12) 0.4615(10) 0.6051(7) 0.036(4) Uani 1 1 d . . . . .
H10C H 0.373263 0.504826 0.628160 0.043 Uiso 1 1 calc R U . . .
C11C C 0.3875(12) 0.3805(11) 0.6356(7) 0.040(5) Uani 1 1 d . . . . .
H11C H 0.394202 0.368137 0.677630 0.048 Uiso 1 1 calc R U . . .
C12C C 0.3872(11) 0.3209(10) 0.5993(7) 0.033(4) Uani 1 1 d . . . . .
H12C H 0.388913 0.267122 0.618518 0.039 Uiso 1 1 calc R U . . .
C13C C 0.3848(11) 0.3349(11) 0.5401(8) 0.037(4) Uani 1 1 d . U . . .
H13C H 0.387457 0.290805 0.518121 0.045 Uiso 1 1 calc R U . . .
C14C C 0.3785(11) 0.4113(9) 0.5092(6) 0.021(4) Uani 1 1 d . . . . .
C15C C 0.3615(11) 0.5048(9) 0.4238(7) 0.025(4) Uani 1 1 d . . . . .
N1C N 0.3578(8) 0.4858(7) 0.3239(5) 0.019(3) Uani 1 1 d . U . . .
N2C N 0.3586(9) 0.5602(8) 0.5170(6) 0.036(4) Uani 1 1 d . . . . .
N3C N 0.3708(9) 0.4299(8) 0.4465(6) 0.031(4) Uani 1 1 d . . . . .
O1C O 0.3437(7) 0.5161(6) 0.2667(4) 0.030(3) Uani 1 1 d . . . . .
C1D C 0.6047(10) 0.1893(9) 0.0088(7) 0.025(4) Uani 1 1 d . . . . .
C2D C 0.5875(10) 0.2177(9) -0.0544(6) 0.021(4) Uani 1 1 d . . . . .
C3D C 0.5692(11) 0.2944(9) -0.0844(6) 0.025(4) Uani 1 1 d . . . . .
H3D H 0.564995 0.340426 -0.064187 0.030 Uiso 1 1 calc R U . . .
C4D C 0.5565(12) 0.3038(10) -0.1464(7) 0.037(4) Uani 1 1 d . . . . .
H4D H 0.544660 0.356487 -0.168681 0.045 Uiso 1 1 calc R U . . .
C5D C 0.5617(11) 0.2336(10) -0.1755(6) 0.030(4) Uani 1 1 d . U . . .
H5D H 0.550624 0.239854 -0.216739 0.036 Uiso 1 1 calc R U . . .
C6D C 0.5828(11) 0.1571(9) -0.1439(7) 0.027(4) Uani 1 1 d . . . . .
H6D H 0.589096 0.110489 -0.164015 0.033 Uiso 1 1 calc R U . . .
C7D C 0.5948(12) 0.1472(9) -0.0840(7) 0.031(4) Uani 1 1 d . . . . .
C8D C 0.6139(10) 0.0746(10) -0.0401(6) 0.021(4) Uani 1 1 d . . . . .
C9D C 0.6478(11) -0.0567(10) 0.0039(8) 0.030(4) Uani 1 1 d . . . . .
C10D C 0.6646(12) -0.1419(11) 0.0010(8) 0.039(5) Uani 1 1 d . . . . .
H10D H 0.667248 -0.160807 -0.037095 0.047 Uiso 1 1 calc R U . . .
C11D C 0.6773(11) -0.1990(10) 0.0528(8) 0.034(4) Uani 1 1 d . . . . .
H11D H 0.686132 -0.255653 0.050835 0.041 Uiso 1 1 calc R U . . .
C12D C 0.6762(11) -0.1675(10) 0.1091(7) 0.030(4) Uani 1 1 d . . . . .
H12D H 0.683963 -0.204863 0.144868 0.036 Uiso 1 1 calc R U . . .
C13D C 0.6646(11) -0.0873(10) 0.1134(7) 0.031(4) Uani 1 1 d . U . . .
H13D H 0.665829 -0.070021 0.151545 0.038 Uiso 1 1 calc R U . . .
C14D C 0.6509(11) -0.0295(9) 0.0623(6) 0.019(4) Uani 1 1 d . . . . .
C15D C 0.6206(10) 0.0993(9) 0.0179(7) 0.021(4) Uani 1 1 d . U . . .
N1D N 0.6085(9) 0.2235(8) 0.0563(5) 0.027(3) Uani 1 1 d . U . . .
N2D N 0.6296(8) -0.0029(8) -0.0468(5) 0.025(3) Uani 1 1 d . . . . .
N3D N 0.6388(9) 0.0514(8) 0.0656(5) 0.027(3) Uani 1 1 d . . . . .
O1D O 0.6053(7) 0.3033(7) 0.0469(4) 0.034(3) Uani 1 1 d . . . . .
C1E C 0.4341(12) 0.1365(10) 0.1667(7) 0.035(4) Uani 1 1 d . . . . .
H1EA H 0.446979 0.143226 0.121368 0.042 Uiso 1 1 calc R U . . .
H1EB H 0.369220 0.178242 0.181449 0.042 Uiso 1 1 calc R U . . .
C2E C 0.4188(11) 0.0469(10) 0.1916(6) 0.036(4) Uani 1 1 d . . . . .
H2EA H 0.351887 0.041496 0.181141 0.043 Uiso 1 1 calc R U . . .
H2EB H 0.478532 0.006102 0.170698 0.043 Uiso 1 1 calc R U . . .
C3E C 0.3344(12) 0.1248(10) 0.3379(7) 0.036(4) Uani 1 1 d . . . . .
H3EA H 0.270844 0.168622 0.351047 0.043 Uiso 1 1 calc R U . . .
H3EB H 0.350373 0.085853 0.374277 0.043 Uiso 1 1 calc R U . . .
C4E C 0.3105(11) 0.0797(9) 0.2893(7) 0.028(4) Uani 1 1 d . . . . .
H4EA H 0.264077 0.043201 0.309438 0.034 Uiso 1 1 calc R U . . .
H4EB H 0.272700 0.120046 0.259442 0.034 Uiso 1 1 calc R U . . .
C5E C 0.4699(14) -0.0671(11) 0.3440(8) 0.054(5) Uani 1 1 d . . . . .
H5EA H 0.407757 -0.045144 0.374991 0.064 Uiso 1 1 calc R U . . .
H5EB H 0.498304 -0.125729 0.356796 0.064 Uiso 1 1 calc R U . . .
C6E C 0.4369(13) -0.0570(10) 0.2827(8) 0.044(5) Uani 1 1 d . . . . .
H6EA H 0.494151 -0.090394 0.254514 0.052 Uiso 1 1 calc R U . . .
H6EB H 0.371992 -0.077144 0.286920 0.052 Uiso 1 1 calc R U . . .
N1E N 0.4150(10) 0.0297(8) 0.2560(6) 0.037(4) Uani 1 1 d . . . . .
O1E O 0.5220(8) 0.1456(6) 0.1887(5) 0.041(3) Uani 1 1 d . . . . .
O2E O 0.4238(8) 0.1597(5) 0.3131(4) 0.030(3) Uani 1 1 d . . . . .
O3E O 0.5532(8) -0.0221(7) 0.3394(5) 0.056(4) Uani 1 1 d . . . . .
H3E H 0.544911 -0.000656 0.371875 0.083 Uiso 1 1 calc R U . . .
C1F C 0.7220(12) 0.1061(10) 0.3183(7) 0.036(4) Uani 1 1 d . . . . .
H1FA H 0.781191 0.102783 0.282961 0.043 Uiso 1 1 calc R U . . .
H1FB H 0.720296 0.049904 0.336598 0.043 Uiso 1 1 calc R U . . .
C2F C 0.7387(12) 0.1544(10) 0.3653(7) 0.035(4) Uani 1 1 d . . . . .
H2FA H 0.760733 0.203738 0.343731 0.042 Uiso 1 1 calc R U . . .
H2FB H 0.797768 0.120707 0.386029 0.042 Uiso 1 1 calc R U . . .
C3F C 0.5844(12) 0.3202(9) 0.3597(7) 0.031(4) Uani 1 1 d . U . . .
H3FA H 0.562411 0.378719 0.366730 0.038 Uiso 1 1 calc R U . . .
H3FB H 0.644827 0.313031 0.325129 0.038 Uiso 1 1 calc R U . . .
C4F C 0.6199(11) 0.2704(9) 0.4156(7) 0.031(4) Uani 1 1 d . . . . .
H4FA H 0.686139 0.282829 0.421168 0.037 Uiso 1 1 calc R U . . .
H4FB H 0.564760 0.286898 0.451498 0.037 Uiso 1 1 calc R U . . .
C5F C 0.6343(13) 0.1276(9) 0.4707(7) 0.036(4) Uani 1 1 d . . . . .
H5FA H 0.574048 0.153858 0.501095 0.043 Uiso 1 1 calc R U . . .
H5FB H 0.700815 0.118281 0.487490 0.043 Uiso 1 1 calc R U . . .
C6F C 0.6188(13) 0.0454(9) 0.4598(8) 0.046(5) Uani 1 1 d . . . . .
H6FA H 0.685579 0.013019 0.437399 0.055 Uiso 1 1 calc R U . . .
H6FB H 0.599842 0.013889 0.499449 0.055 Uiso 1 1 calc R U . . .
N1F N 0.6400(10) 0.1810(8) 0.4140(6) 0.035(3) Uani 1 1 d . . . . .
O1F O 0.6217(8) 0.1476(6) 0.2982(4) 0.030(3) Uani 1 1 d . . . . .
O2F O 0.4982(7) 0.2978(7) 0.3441(4) 0.036(3) Uani 1 1 d . . . . .
O3F O 0.5319(8) 0.0620(7) 0.4233(4) 0.042(3) Uani 1 1 d . . . . .
C1G C 0.3740(12) 0.3447(10) 0.1069(7) 0.039(4) Uani 1 1 d . . . . .
H1GA H 0.386309 0.293648 0.087671 0.047 Uiso 1 1 calc R U . . .
H1GB H 0.396280 0.386464 0.074987 0.047 Uiso 1 1 calc R U . . .
C2G C 0.2551(13) 0.3743(10) 0.1331(7) 0.039(4) Uani 1 1 d . . . . .
H2GA H 0.226902 0.326684 0.152548 0.046 Uiso 1 1 calc R U . . .
H2GB H 0.215554 0.400969 0.099340 0.046 Uiso 1 1 calc R U . . .
C3G C 0.2361(12) 0.3292(10) 0.2705(7) 0.036(4) Uani 1 1 d . U . . .
H3GA H 0.193628 0.314289 0.310287 0.043 Uiso 1 1 calc R U . . .
H3GB H 0.253571 0.282848 0.245529 0.043 Uiso 1 1 calc R U . . .
C4G C 0.1691(11) 0.4060(10) 0.2372(7) 0.039(4) Uani 1 1 d . . . . .
H4GA H 0.107551 0.392454 0.225941 0.047 Uiso 1 1 calc R U . . .
H4GB H 0.141248 0.449784 0.264842 0.047 Uiso 1 1 calc R U . . .
C5G C 0.2909(12) 0.5453(9) 0.1119(8) 0.041(4) Uani 1 1 d . . . . .
H5GA H 0.303834 0.518575 0.073919 0.049 Uiso 1 1 calc R U . . .
H5GB H 0.271619 0.605299 0.101239 0.049 Uiso 1 1 calc R U . . .
C6G C 0.2005(13) 0.5188(10) 0.1581(7) 0.047(5) Uani 1 1 d . . . . .
H6GA H 0.178579 0.553346 0.192432 0.056 Uiso 1 1 calc R U . . .
H6GB H 0.137994 0.525790 0.138019 0.056 Uiso 1 1 calc R U . . .
N1G N 0.2361(10) 0.4353(8) 0.1809(6) 0.040(4) Uani 1 1 d . . . . .
O1G O 0.4354(7) 0.3302(6) 0.1547(4) 0.025(2) Uani 1 1 d . U . . .
O2G O 0.3341(7) 0.3439(6) 0.2810(5) 0.040(3) Uani 1 1 d . . . . .
O3G O 0.3851(8) 0.5214(6) 0.1401(4) 0.038(3) Uani 1 1 d . . . . .
H3G H 0.435466 0.493249 0.116991 0.057 Uiso 1 1 calc R U . . .
C1H C 0.5888(11) 0.4523(9) 0.2177(6) 0.030(4) Uani 1 1 d . . . . .
H1HA H 0.581135 0.462922 0.260759 0.037 Uiso 1 1 calc R U . . .
H1HB H 0.553326 0.503060 0.194650 0.037 Uiso 1 1 calc R U . . .
C2H C 0.7092(12) 0.4266(10) 0.1893(7) 0.039(5) Uani 1 1 d . . . . .
H2HA H 0.738555 0.475476 0.180654 0.047 Uiso 1 1 calc R U . . .
H2HB H 0.748206 0.387599 0.219215 0.047 Uiso 1 1 calc R U . . .
C3H C 0.7629(13) 0.2449(11) 0.1843(7) 0.045(5) Uani 1 1 d . . . . .
H3HA H 0.814323 0.190710 0.185159 0.054 Uiso 1 1 calc R U . . .
H3HB H 0.750611 0.264954 0.224962 0.054 Uiso 1 1 calc R U . . .
C4H C 0.8085(11) 0.3062(10) 0.1336(7) 0.039(5) Uani 1 1 d . . . . .
H4HA H 0.874980 0.313669 0.143147 0.046 Uiso 1 1 calc R U . . .
H4HB H 0.825341 0.284136 0.093413 0.046 Uiso 1 1 calc R U . . .
C5H C 0.6356(14) 0.5016(11) 0.0679(7) 0.051(5) Uani 1 1 d . . . . .
H5HA H 0.620382 0.541919 0.097941 0.061 Uiso 1 1 calc R U . . .
H5HB H 0.641917 0.531111 0.026313 0.061 Uiso 1 1 calc R U . . .
C6H C 0.7420(14) 0.4375(9) 0.0753(7) 0.041(5) Uani 1 1 d . . . . .
H6HA H 0.764775 0.403689 0.040526 0.050 Uiso 1 1 calc R U . . .
H6HB H 0.798369 0.465607 0.075459 0.050 Uiso 1 1 calc R U . . .
N1H N 0.7266(10) 0.3876(8) 0.1308(5) 0.035(4) Uani 1 1 d . . . . .
O1H O 0.5405(7) 0.3883(6) 0.2150(4) 0.029(3) Uani 1 1 d . . . . .
O2H O 0.6649(8) 0.2383(6) 0.1707(4) 0.030(3) Uani 1 1 d . . . . .
O3H O 0.5504(9) 0.4622(7) 0.0775(5) 0.052(3) Uani 1 1 d . . . . .
N1 N 1.1748(17) -0.0209(14) 0.4405(14) 0.199(13) Uani 1 1 d D . . . .
C1 C 1.0986(18) 0.0379(13) 0.4301(13) 0.132(11) Uiso 1 1 d D . . . .
C2 C 1.0113(16) 0.1090(13) 0.4363(12) 0.123(10) Uani 1 1 d D . . . .
H2A H 0.985386 0.126428 0.397261 0.185 Uiso 1 1 calc R U . . .
H2B H 1.035387 0.153216 0.447917 0.185 Uiso 1 1 calc R U . . .
H2C H 0.953615 0.096123 0.468069 0.185 Uiso 1 1 calc R U . . .
N1Y N 0.888(2) 0.5313(12) 0.2448(11) 0.171(10) Uiso 1 1 d D . . . .
C1Y C 0.847(3) 0.6021(11) 0.2237(15) 0.228(19) Uiso 1 1 d D . . . .
C2Y C 0.803(2) 0.6871(11) 0.2314(12) 0.129(10) Uiso 1 1 d D . . . .
H2YA H 0.797534 0.695439 0.274370 0.193 Uiso 1 1 calc R U . . .
H2YB H 0.731817 0.704610 0.219999 0.193 Uiso 1 1 calc R U . . .
H2YC H 0.849365 0.719180 0.205293 0.193 Uiso 1 1 calc R U . . .
O1W O 0.7196(11) -0.1606(10) 0.3301(7) 0.121(6) Uani 1 1 d . . . . .
H1W1 H 0.669008 -0.116676 0.332778 0.181 Uiso 1 1 d R U . . .
H1W2 H 0.740205 -0.169040 0.292209 0.181 Uiso 1 1 d R U . . .
N1R N 1.153(2) 0.1986(15) 0.1338(10) 0.190(12) Uiso 1 1 d D . . A 2
C1R C 1.1109(19) 0.1593(13) 0.1792(10) 0.125(10) Uiso 1 1 d D . . A 2
C2R C 1.056(2) 0.1101(14) 0.2248(11) 0.159(12) Uiso 1 1 d D . . A 2
H2RA H 1.017664 0.082086 0.205073 0.238 Uiso 1 1 calc R U . A 2
H2RB H 1.004249 0.145095 0.253812 0.238 Uiso 1 1 calc R U . A 2
H2RC H 1.106925 0.069564 0.246788 0.238 Uiso 1 1 calc R U . A 2
N1X N 1.040(2) 0.4478(14) -0.0728(10) 0.187(11) Uiso 1 1 d D . . B 2
C1X C 1.055(2) 0.3951(14) -0.0282(9) 0.151(12) Uiso 1 1 d D . . B 2
C2X C 1.0598(18) 0.3429(12) 0.0282(8) 0.101(8) Uiso 1 1 d D . . B 2
H2XA H 1.025663 0.375413 0.062569 0.151 Uiso 1 1 calc R U . B 2
H2XB H 1.134377 0.317228 0.031962 0.151 Uiso 1 1 calc R U . B 2
H2XC H 1.022321 0.300542 0.028552 0.151 Uiso 1 1 calc R U . B 2
Cl1 Cl 0.9261(15) 0.3170(11) 0.3022(9) 0.153(7) Uiso 0.5 1 d D . P C 1
O01 O 0.994(2) 0.354(2) 0.3342(14) 0.140(9) Uiso 0.5 1 d D . P C 1
O02 O 0.965(2) 0.3258(18) 0.2341(9) 0.115(11) Uiso 0.5 1 d D . P C 1
O03 O 0.952(3) 0.2251(13) 0.3229(18) 0.28(3) Uiso 0.5 1 d D . P C 1
O04 O 0.8133(17) 0.3591(18) 0.3220(13) 0.130(13) Uiso 0.5 1 d D . P C 1
Cl12 Cl 0.9394(11) 0.3012(9) 0.3342(7) 0.106(5) Uiso 0.5 1 d D . P D 2
O12 O 0.952(3) 0.3875(12) 0.3289(14) 0.140(9) Uiso 0.5 1 d D . P D 2
O22 O 0.8825(18) 0.2785(15) 0.3964(8) 0.090(9) Uiso 0.5 1 d D . P D 2
O32 O 1.0486(16) 0.2397(15) 0.3250(12) 0.107(10) Uiso 0.5 1 d D . P D 2
O42 O 0.883(2) 0.294(2) 0.2828(11) 0.157(17) Uiso 0.5 1 d D . P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd O1E 2.386(9) . ?
Gd O2E 2.387(9) . ?
Gd O2G 2.388(9) . ?
Gd O1H 2.391(10) . ?
Gd O2F 2.391(9) . ?
Gd O1F 2.409(10) . ?
Gd O2H 2.411(9) . ?
Gd O1G 2.432(9) . ?
Gd Ni4 3.058(3) . ?
Gd Ni2 3.060(3) . ?
Gd Ni5 3.068(3) . ?
Gd Ni1 3.092(3) . ?
Ni1 O3E 2.006(13) . ?
Ni1 O1A 2.066(10) . ?
Ni1 O2E 2.077(10) . ?
Ni1 N1E 2.100(12) . ?
Ni1 O1F 2.110(9) . ?
Ni1 O1E 2.119(12) . ?
Ni2 O3F 2.024(11) . ?
Ni2 O1B 2.032(11) . ?
Ni2 O2E 2.074(10) . ?
Ni2 O1F 2.081(10) . ?
Ni2 O2F 2.093(11) . ?
Ni2 N1F 2.097(13) . ?
Ni3 N1B 2.048(14) . ?
Ni3 O2G 2.070(10) . ?
Ni3 N1C 2.072(12) . ?
Ni3 O2F 2.083(10) . ?
Ni3 N3B 2.312(13) . ?
Ni3 N3C 2.315(12) . ?
Ni4 O3G 2.023(11) . ?
Ni4 O1C 2.031(10) . ?
Ni4 N1G 2.043(14) . ?
Ni4 O1G 2.106(9) . ?
Ni4 O2G 2.116(12) . ?
Ni4 O1H 2.118(10) . ?
Ni5 O3H 2.024(13) . ?
Ni5 O1D 2.045(9) . ?
Ni5 O1H 2.076(9) . ?
Ni5 N1H 2.095(12) . ?
Ni5 O1G 2.107(9) . ?
Ni5 O2H 2.127(11) . ?
Ni6 N1D 2.054(13) . ?
Ni6 O1E 2.069(10) . ?
Ni6 O2H 2.080(9) . ?
Ni6 N1A 2.083(13) . ?
Ni6 N3A 2.302(11) . ?
Ni6 N3D 2.308(13) . ?
C1A N1A 1.339(17) . ?
C1A C2A 1.44(2) . ?
C1A C15A 1.47(2) . ?
C2A C3A 1.35(2) . ?
C2A C7A 1.439(19) . ?
C3A C4A 1.41(2) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.46(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.38(2) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.37(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.46(2) . ?
C8A N2A 1.316(19) . ?
C8A C15A 1.48(2) . ?
C9A N2A 1.346(19) . ?
C9A C10A 1.39(2) . ?
C9A C14A 1.42(2) . ?
C10A C11A 1.35(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.39(2) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.329(19) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.45(2) . ?
C13A H13A 0.9500 . ?
C14A N3A 1.351(17) . ?
C15A N3A 1.297(18) . ?
N1A O1A 1.281(13) . ?
C1B N1B 1.343(19) . ?
C1B C2B 1.42(2) . ?
C1B C15B 1.44(2) . ?
C2B C3B 1.37(2) . ?
C2B C7B 1.42(2) . ?
C3B C4B 1.41(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.42(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.39(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.39(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.46(2) . ?
C8B N2B 1.27(2) . ?
C8B C15B 1.45(2) . ?
C9B N2B 1.345(19) . ?
C9B C10B 1.37(2) . ?
C9B C14B 1.46(2) . ?
C10B C11B 1.41(2) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.41(2) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.35(2) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.39(2) . ?
C13B H13B 0.9500 . ?
C14B N3B 1.422(18) . ?
C15B N3B 1.312(19) . ?
N1B O1B 1.307(14) . ?
C1C N1C 1.295(17) . ?
C1C C15C 1.43(2) . ?
C1C C2C 1.47(2) . ?
C2C C3C 1.37(2) . ?
C2C C7C 1.388(19) . ?
C3C C4C 1.390(19) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.39(2) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.37(2) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.401(19) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.49(2) . ?
C8C N2C 1.318(18) . ?
C8C C15C 1.43(2) . ?
C9C C10C 1.36(2) . ?
C9C N2C 1.413(19) . ?
C9C C14C 1.463(19) . ?
C10C C11C 1.43(2) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.40(2) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.32(2) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.37(2) . ?
C13C H13C 0.9500 . ?
C14C N3C 1.412(17) . ?
C15C N3C 1.285(17) . ?
N1C O1C 1.337(13) . ?
C1D N1D 1.306(17) . ?
C1D C2D 1.467(19) . ?
C1D C15D 1.48(2) . ?
C2D C3D 1.362(18) . ?
C2D C7D 1.434(18) . ?
C3D C4D 1.414(19) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.429(19) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.375(19) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.363(19) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.46(2) . ?
C8D N2D 1.311(17) . ?
C8D C15D 1.452(19) . ?
C9D N2D 1.367(19) . ?
C9D C10D 1.42(2) . ?
C9D C14D 1.47(2) . ?
C10D C11D 1.40(2) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.44(2) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.354(19) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.402(19) . ?
C13D H13D 0.9500 . ?
C14D N3D 1.360(17) . ?
C15D N3D 1.266(17) . ?
N1D O1D 1.337(14) . ?
C1E O1E 1.404(17) . ?
C1E C2E 1.60(2) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2E N1E 1.423(17) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E O2E 1.441(16) . ?
C3E C4E 1.551(18) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E N1E 1.528(17) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C5E O3E 1.482(18) . ?
C5E C6E 1.50(2) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C6E N1E 1.483(19) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
O3E H3E 0.8400 . ?
C1F O1F 1.448(16) . ?
C1F C2F 1.52(2) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C2F N1F 1.535(17) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C3F O2F 1.416(16) . ?
C3F C4F 1.49(2) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C4F N1F 1.483(17) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C5F N1F 1.449(18) . ?
C5F C6F 1.533(19) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C6F O3F 1.483(18) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C1G O1G 1.425(16) . ?
C1G C2G 1.54(2) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C2G N1G 1.544(18) . ?
C2G H2GA 0.9900 . ?
C2G H2GB 0.9900 . ?
C3G O2G 1.453(16) . ?
C3G C4G 1.55(2) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C4G N1G 1.491(18) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
C5G O3G 1.443(17) . ?
C5G C6G 1.53(2) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C6G N1G 1.425(19) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
O3G H3G 0.8400 . ?
C1H O1H 1.421(16) . ?
C1H C2H 1.558(18) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C2H N1H 1.509(18) . ?
C2H H2HA 0.9900 . ?
C2H H2HB 0.9900 . ?
C3H O2H 1.426(16) . ?
C3H C4H 1.57(2) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C4H N1H 1.515(19) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C5H O3H 1.43(2) . ?
C5H C6H 1.55(2) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C6H N1H 1.409(18) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
N1 C1 1.248(15) . ?
C1 C2 1.433(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N1Y C1Y 1.248(15) . ?
C1Y C2Y 1.433(14) . ?
C2Y H2YA 0.9800 . ?
C2Y H2YB 0.9800 . ?
C2Y H2YC 0.9800 . ?
O1W H1W1 0.8601 . ?
O1W H1W2 0.8600 . ?
N1R C1R 1.248(15) . ?
C1R C2R 1.433(14) . ?
C2R H2RA 0.9800 . ?
C2R H2RB 0.9800 . ?
C2R H2RC 0.9800 . ?
N1X C1X 1.248(15) . ?
C1X C2X 1.433(14) . ?
C2X H2XA 0.9800 . ?
C2X H2XB 0.9800 . ?
C2X H2XC 0.9800 . ?
Cl1 O04 1.479(16) . ?
Cl1 O02 1.507(16) . ?
Cl1 O03 1.533(16) . ?
Cl1 O01 1.563(17) . ?
Cl12 O22 1.492(15) . ?
Cl12 O12 1.510(15) . ?
Cl12 O42 1.530(16) . ?
Cl12 O32 1.535(15) . ?

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
O1E Gd O2E 73.1(3) . . ?
O1E Gd O2G 122.0(3) . . ?
O2E Gd O2G 80.2(4) . . ?
O1E Gd O1H 131.4(3) . . ?
O2E Gd O1H 154.6(3) . . ?
O2G Gd O1H 79.6(4) . . ?
O1E Gd O2F 146.0(4) . . ?
O2E Gd O2F 78.0(3) . . ?
O2G Gd O2F 68.9(3) . . ?
O1H Gd O2F 80.4(3) . . ?
O1E Gd O1F 78.1(4) . . ?
O2E Gd O1F 63.5(3) . . ?
O2G Gd O1F 131.8(3) . . ?
O1H Gd O1F 122.1(3) . . ?
O2F Gd O1F 73.1(3) . . ?
O1E Gd O2H 68.8(3) . . ?
O2E Gd O2H 130.8(3) . . ?
O2G Gd O2H 147.4(4) . . ?
O1H Gd O2H 72.7(3) . . ?
O2F Gd O2H 121.4(3) . . ?
O1F Gd O2H 78.9(3) . . ?
O1E Gd O1G 79.6(4) . . ?
O2E Gd O1G 123.2(3) . . ?
O2G Gd O1G 73.7(3) . . ?
O1H Gd O1G 64.7(3) . . ?
O2F Gd O1G 132.5(3) . . ?
O1F Gd O1G 152.9(3) . . ?
O2H Gd O1G 79.0(3) . . ?
O1E Gd Ni4 121.4(3) . . ?
O2E Gd Ni4 122.5(2) . . ?
O2G Gd Ni4 43.6(3) . . ?
O1H Gd Ni4 43.6(2) . . ?
O2F Gd Ni4 89.3(3) . . ?
O1F Gd Ni4 160.2(2) . . ?
O2H Gd Ni4 103.8(3) . . ?
O1G Gd Ni4 43.3(2) . . ?
O1E Gd Ni2 103.0(3) . . ?
O2E Gd Ni2 42.6(2) . . ?
O2G Gd Ni2 89.1(3) . . ?
O1H Gd Ni2 121.8(2) . . ?
O2F Gd Ni2 43.0(3) . . ?
O1F Gd Ni2 42.7(2) . . ?
O2H Gd Ni2 120.0(3) . . ?
O1G Gd Ni2 160.6(2) . . ?
Ni4 Gd Ni2 126.50(9) . . ?
O1E Gd Ni5 88.9(3) . . ?
O2E Gd Ni5 160.4(2) . . ?
O2G Gd Ni5 103.8(3) . . ?
O1H Gd Ni5 42.5(2) . . ?
O2F Gd Ni5 121.5(3) . . ?
O1F Gd Ni5 121.3(2) . . ?
O2H Gd Ni5 43.7(3) . . ?
O1G Gd Ni5 43.1(2) . . ?
Ni4 Gd Ni5 60.45(9) . . ?
Ni2 Gd Ni5 154.53(7) . . ?
O1E Gd Ni1 43.2(3) . . ?
O2E Gd Ni1 42.1(2) . . ?
O2G Gd Ni1 120.8(3) . . ?
O1H Gd Ni1 159.4(2) . . ?
O2F Gd Ni1 102.8(3) . . ?
O1F Gd Ni1 42.9(2) . . ?
O2H Gd Ni1 88.7(2) . . ?
O1G Gd Ni1 121.3(2) . . ?
Ni4 Gd Ni1 154.94(6) . . ?
Ni2 Gd Ni1 60.03(9) . . ?
Ni5 Gd Ni1 126.11(9) . . ?
O3E Ni1 O1A 86.4(4) . . ?
O3E Ni1 O2E 100.8(4) . . ?
O1A Ni1 O2E 163.5(4) . . ?
O3E Ni1 N1E 84.4(5) . . ?
O1A Ni1 N1E 112.7(5) . . ?
O2E Ni1 N1E 82.9(5) . . ?
O3E Ni1 O1F 102.7(4) . . ?
O1A Ni1 O1F 89.9(4) . . ?
O2E Ni1 O1F 74.1(4) . . ?
N1E Ni1 O1F 156.9(5) . . ?
O3E Ni1 O1E 165.9(4) . . ?
O1A Ni1 O1E 91.1(4) . . ?
O2E Ni1 O1E 85.3(4) . . ?
N1E Ni1 O1E 83.8(5) . . ?
O1F Ni1 O1E 91.1(4) . . ?
O3E Ni1 Gd 142.3(3) . . ?
O1A Ni1 Gd 115.9(3) . . ?
O2E Ni1 Gd 50.5(3) . . ?
N1E Ni1 Gd 110.9(4) . . ?
O1F Ni1 Gd 51.0(3) . . ?
O1E Ni1 Gd 50.4(3) . . ?
O3F Ni2 O1B 85.8(4) . . ?
O3F Ni2 O2E 99.7(4) . . ?
O1B Ni2 O2E 93.9(4) . . ?
O3F Ni2 O1F 99.0(4) . . ?
O1B Ni2 O1F 168.3(4) . . ?
O2E Ni2 O1F 74.8(4) . . ?
O3F Ni2 O2F 167.6(4) . . ?
O1B Ni2 O2F 91.0(4) . . ?
O2E Ni2 O2F 92.4(4) . . ?
O1F Ni2 O2F 86.5(4) . . ?
O3F Ni2 N1F 83.5(4) . . ?
O1B Ni2 N1F 106.7(4) . . ?
O2E Ni2 N1F 159.3(4) . . ?
O1F Ni2 N1F 84.6(4) . . ?
O2F Ni2 N1F 86.0(4) . . ?
O3F Ni2 Gd 140.1(3) . . ?
O1B Ni2 Gd 118.6(3) . . ?
O2E Ni2 Gd 51.1(3) . . ?
O1F Ni2 Gd 51.7(3) . . ?
O2F Ni2 Gd 51.2(3) . . ?
N1F Ni2 Gd 114.7(3) . . ?
N1B Ni3 O2G 103.5(5) . . ?
N1B Ni3 N1C 166.6(4) . . ?
O2G Ni3 N1C 87.1(4) . . ?
N1B Ni3 O2F 86.5(5) . . ?
O2G Ni3 O2F 81.2(4) . . ?
N1C Ni3 O2F 103.5(4) . . ?
N1B Ni3 N3B 79.7(5) . . ?
O2G Ni3 N3B 96.5(4) . . ?
N1C Ni3 N3B 91.1(5) . . ?
O2F Ni3 N3B 165.1(5) . . ?
N1B Ni3 N3C 91.0(5) . . ?
O2G Ni3 N3C 165.5(5) . . ?
N1C Ni3 N3C 78.8(5) . . ?
O2F Ni3 N3C 98.7(4) . . ?
N3B Ni3 N3C 87.2(4) . . ?
O3G Ni4 O1C 86.3(4) . . ?
O3G Ni4 N1G 83.3(5) . . ?
O1C Ni4 N1G 106.1(4) . . ?
O3G Ni4 O1G 98.6(4) . . ?
O1C Ni4 O1G 169.7(4) . . ?
N1G Ni4 O1G 83.6(4) . . ?
O3G Ni4 O2G 168.3(4) . . ?
O1C Ni4 O2G 90.4(4) . . ?
N1G Ni4 O2G 86.8(5) . . ?
O1G Ni4 O2G 86.5(4) . . ?
O3G Ni4 O1H 99.0(4) . . ?
O1C Ni4 O1H 95.0(4) . . ?
N1G Ni4 O1H 158.9(4) . . ?
O1G Ni4 O1H 75.3(4) . . ?
O2G Ni4 O1H 92.5(4) . . ?
O3G Ni4 Gd 139.7(3) . . ?
O1C Ni4 Gd 118.7(3) . . ?
N1G Ni4 Gd 115.1(4) . . ?
O1G Ni4 Gd 52.3(3) . . ?
O2G Ni4 Gd 51.1(3) . . ?
O1H Ni4 Gd 51.2(3) . . ?
O3H Ni5 O1D 85.8(4) . . ?
O3H Ni5 O1H 99.9(4) . . ?
O1D Ni5 O1H 166.1(4) . . ?
O3H Ni5 N1H 83.5(5) . . ?
O1D Ni5 N1H 109.8(4) . . ?
O1H Ni5 N1H 83.6(4) . . ?
O3H Ni5 O1G 99.8(4) . . ?
O1D Ni5 O1G 90.4(4) . . ?
O1H Ni5 O1G 76.2(4) . . ?
N1H Ni5 O1G 159.8(4) . . ?
O3H Ni5 O2H 166.6(4) . . ?
O1D Ni5 O2H 92.1(4) . . ?
O1H Ni5 O2H 85.2(4) . . ?
N1H Ni5 O2H 84.8(5) . . ?
O1G Ni5 O2H 93.4(4) . . ?
O3H Ni5 Gd 140.4(3) . . ?
O1D Ni5 Gd 117.4(3) . . ?
O1H Ni5 Gd 51.0(3) . . ?
N1H Ni5 Gd 113.9(4) . . ?
O1G Ni5 Gd 52.1(3) . . ?
O2H Ni5 Gd 51.5(3) . . ?
N1D Ni6 O1E 101.1(5) . . ?
N1D Ni6 O2H 88.1(4) . . ?
O1E Ni6 O2H 81.6(4) . . ?
N1D Ni6 N1A 168.6(5) . . ?
O1E Ni6 N1A 87.6(5) . . ?
O2H Ni6 N1A 100.4(4) . . ?
N1D Ni6 N3A 89.5(4) . . ?
O1E Ni6 N3A 168.9(4) . . ?
O2H Ni6 N3A 95.8(4) . . ?
N1A Ni6 N3A 82.3(5) . . ?
N1D Ni6 N3D 81.0(5) . . ?
O1E Ni6 N3D 97.6(4) . . ?
O2H Ni6 N3D 168.8(4) . . ?
N1A Ni6 N3D 90.7(4) . . ?
N3A Ni6 N3D 87.0(4) . . ?
N1A C1A C2A 134.5(15) . . ?
N1A C1A C15A 117.3(15) . . ?
C2A C1A C15A 108.1(13) . . ?
C3A C2A C7A 119.3(15) . . ?
C3A C2A C1A 131.9(15) . . ?
C7A C2A C1A 108.7(13) . . ?
C2A C3A C4A 120.5(16) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A C5A 119.5(17) . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
C6A C5A C4A 119.1(18) . . ?
C6A C5A H5A 120.5 . . ?
C4A C5A H5A 120.5 . . ?
C7A C6A C5A 119.7(17) . . ?
C7A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
C6A C7A C2A 121.8(16) . . ?
C6A C7A C8A 129.0(15) . . ?
C2A C7A C8A 109.1(13) . . ?
N2A C8A C7A 134.9(15) . . ?
N2A C8A C15A 118.3(15) . . ?
C7A C8A C15A 106.8(14) . . ?
N2A C9A C10A 119.3(16) . . ?
N2A C9A C14A 121.6(14) . . ?
C10A C9A C14A 119.1(16) . . ?
C11A C10A C9A 124.1(16) . . ?
C11A C10A H10A 118.0 . . ?
C9A C10A H10A 118.0 . . ?
C10A C11A C12A 117.7(15) . . ?
C10A C11A H11A 121.2 . . ?
C12A C11A H11A 121.2 . . ?
C13A C12A C11A 120.8(16) . . ?
C13A C12A H12A 119.6 . . ?
C11A C12A H12A 119.6 . . ?
C12A C13A C14A 123.2(14) . . ?
C12A C13A H13A 118.4 . . ?
C14A C13A H13A 118.4 . . ?
N3A C14A C9A 122.7(15) . . ?
N3A C14A C13A 122.3(13) . . ?
C9A C14A C13A 115.0(13) . . ?
N3A C15A C1A 127.9(14) . . ?
N3A C15A C8A 125.0(14) . . ?
C1A C15A C8A 107.1(14) . . ?
O1A N1A C1A 120.1(13) . . ?
O1A N1A Ni6 127.8(9) . . ?
C1A N1A Ni6 111.4(10) . . ?
C8A N2A C9A 118.0(14) . . ?
C15A N3A C14A 114.4(13) . . ?
C15A N3A Ni6 101.0(9) . . ?
C14A N3A Ni6 144.6(11) . . ?
N1A O1A Ni1 113.7(9) . . ?
N1B C1B C2B 136.9(19) . . ?
N1B C1B C15B 115.5(16) . . ?
C2B C1B C15B 107.4(15) . . ?
C3B C2B C7B 120.2(15) . . ?
C3B C2B C1B 131.0(16) . . ?
C7B C2B C1B 108.2(16) . . ?
C2B C3B C4B 118.9(17) . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B H3B 120.5 . . ?
C3B C4B C5B 119.9(18) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 121.0(16) . . ?
C6B C5B H5B 119.5 . . ?
C4B C5B H5B 119.5 . . ?
C7B C6B C5B 117.8(17) . . ?
C7B C6B H6B 121.1 . . ?
C5B C6B H6B 121.1 . . ?
C6B C7B C2B 121.3(18) . . ?
C6B C7B C8B 128.4(18) . . ?
C2B C7B C8B 109.9(14) . . ?
N2B C8B C15B 121.7(17) . . ?
N2B C8B C7B 133.4(16) . . ?
C15B C8B C7B 104.5(16) . . ?
N2B C9B C10B 120.5(17) . . ?
N2B C9B C14B 123.7(15) . . ?
C10B C9B C14B 115.7(15) . . ?
C9B C10B C11B 124.8(17) . . ?
C9B C10B H10B 117.6 . . ?
C11B C10B H10B 117.6 . . ?
C10B C11B C12B 116.8(17) . . ?
C10B C11B H11B 121.6 . . ?
C12B C11B H11B 121.6 . . ?
C13B C12B C11B 121.3(19) . . ?
C13B C12B H12B 119.4 . . ?
C11B C12B H12B 119.4 . . ?
C12B C13B C14B 121.6(16) . . ?
C12B C13B H13B 119.2 . . ?
C14B C13B H13B 119.2 . . ?
C13B C14B N3B 123.6(15) . . ?
C13B C14B C9B 119.8(15) . . ?
N3B C14B C9B 116.6(14) . . ?
N3B C15B C1B 126.3(15) . . ?
N3B C15B C8B 124.0(17) . . ?
C1B C15B C8B 109.7(15) . . ?
O1B N1B C1B 115.4(15) . . ?
O1B N1B Ni3 128.3(10) . . ?
C1B N1B Ni3 115.3(12) . . ?
C8B N2B C9B 117.7(15) . . ?
C15B N3B C14B 116.2(14) . . ?
C15B N3B Ni3 102.8(11) . . ?
C14B N3B Ni3 141.0(11) . . ?
N1B O1B Ni2 112.2(9) . . ?
N1C C1C C15C 117.0(14) . . ?
N1C C1C C2C 135.6(15) . . ?
C15C C1C C2C 107.2(14) . . ?
C3C C2C C7C 118.2(15) . . ?
C3C C2C C1C 132.0(14) . . ?
C7C C2C C1C 109.4(15) . . ?
C2C C3C C4C 119.8(15) . . ?
C2C C3C H3C 120.1 . . ?
C4C C3C H3C 120.1 . . ?
C3C C4C C5C 119.8(17) . . ?
C3C C4C H4C 120.1 . . ?
C5C C4C H4C 120.1 . . ?
C6C C5C C4C 122.7(16) . . ?
C6C C5C H5C 118.7 . . ?
C4C C5C H5C 118.7 . . ?
C5C C6C C7C 115.2(14) . . ?
C5C C6C H6C 122.4 . . ?
C7C C6C H6C 122.4 . . ?
C2C C7C C6C 124.1(15) . . ?
C2C C7C C8C 107.1(14) . . ?
C6C C7C C8C 128.5(14) . . ?
N2C C8C C15C 122.8(17) . . ?
N2C C8C C7C 129.3(14) . . ?
C15C C8C C7C 107.9(14) . . ?
C10C C9C N2C 119.7(14) . . ?
C10C C9C C14C 118.3(14) . . ?
N2C C9C C14C 121.9(13) . . ?
C9C C10C C11C 122.2(14) . . ?
C9C C10C H10C 118.9 . . ?
C11C C10C H10C 118.9 . . ?
C12C C11C C10C 115.4(14) . . ?
C12C C11C H11C 122.3 . . ?
C10C C11C H11C 122.3 . . ?
C13C C12C C11C 123.9(16) . . ?
C13C C12C H12C 118.0 . . ?
C11C C12C H12C 118.0 . . ?
C12C C13C C14C 121.8(16) . . ?
C12C C13C H13C 119.1 . . ?
C14C C13C H13C 119.1 . . ?
C13C C14C N3C 123.8(14) . . ?
C13C C14C C9C 118.1(14) . . ?
N3C C14C C9C 118.0(13) . . ?
N3C C15C C8C 124.7(16) . . ?
N3C C15C C1C 126.9(15) . . ?
C8C C15C C1C 108.3(14) . . ?
C1C N1C O1C 117.5(12) . . ?
C1C N1C Ni3 113.6(10) . . ?
O1C N1C Ni3 126.4(8) . . ?
C8C N2C C9C 115.2(13) . . ?
C15C N3C C14C 117.3(12) . . ?
C15C N3C Ni3 101.6(11) . . ?
C14C N3C Ni3 140.4(10) . . ?
N1C O1C Ni4 113.9(8) . . ?
N1D C1D C2D 135.9(14) . . ?
N1D C1D C15D 115.8(13) . . ?
C2D C1D C15D 108.3(12) . . ?
C3D C2D C7D 121.9(14) . . ?
C3D C2D C1D 130.6(13) . . ?
C7D C2D C1D 107.6(13) . . ?
C2D C3D C4D 118.3(13) . . ?
C2D C3D H3D 120.8 . . ?
C4D C3D H3D 120.8 . . ?
C3D C4D C5D 119.7(14) . . ?
C3D C4D H4D 120.2 . . ?
C5D C4D H4D 120.2 . . ?
C6D C5D C4D 120.0(13) . . ?
C6D C5D H5D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C7D C6D C5D 120.8(14) . . ?
C7D C6D H6D 119.6 . . ?
C5D C6D H6D 119.6 . . ?
C6D C7D C2D 119.2(14) . . ?
C6D C7D C8D 131.9(14) . . ?
C2D C7D C8D 108.9(13) . . ?
N2D C8D C15D 120.4(14) . . ?
N2D C8D C7D 130.8(14) . . ?
C15D C8D C7D 108.7(14) . . ?
N2D C9D C10D 120.1(15) . . ?
N2D C9D C14D 121.9(14) . . ?
C10D C9D C14D 118.0(15) . . ?
C11D C10D C9D 122.1(15) . . ?
C11D C10D H10D 119.0 . . ?
C9D C10D H10D 119.0 . . ?
C10D C11D C12D 116.8(15) . . ?
C10D C11D H11D 121.6 . . ?
C12D C11D H11D 121.6 . . ?
C13D C12D C11D 123.1(15) . . ?
C13D C12D H12D 118.4 . . ?
C11D C12D H12D 118.4 . . ?
C12D C13D C14D 120.7(15) . . ?
C12D C13D H13D 119.6 . . ?
C14D C13D H13D 119.6 . . ?
N3D C14D C13D 121.7(13) . . ?
N3D C14D C9D 119.1(13) . . ?
C13D C14D C9D 119.2(14) . . ?
N3D C15D C8D 125.4(14) . . ?
N3D C15D C1D 128.1(14) . . ?
C8D C15D C1D 106.4(13) . . ?
C1D N1D O1D 116.3(12) . . ?
C1D N1D Ni6 113.1(10) . . ?
O1D N1D Ni6 127.9(9) . . ?
C8D N2D C9D 116.2(13) . . ?
C15D N3D C14D 116.9(13) . . ?
C15D N3D Ni6 100.5(10) . . ?
C14D N3D Ni6 141.9(10) . . ?
N1D O1D Ni5 111.9(8) . . ?
O1E C1E C2E 107.6(12) . . ?
O1E C1E H1EA 110.2 . . ?
C2E C1E H1EA 110.2 . . ?
O1E C1E H1EB 110.2 . . ?
C2E C1E H1EB 110.2 . . ?
H1EA C1E H1EB 108.5 . . ?
N1E C2E C1E 112.6(12) . . ?
N1E C2E H2EA 109.1 . . ?
C1E C2E H2EA 109.1 . . ?
N1E C2E H2EB 109.1 . . ?
C1E C2E H2EB 109.1 . . ?
H2EA C2E H2EB 107.8 . . ?
O2E C3E C4E 110.4(11) . . ?
O2E C3E H3EA 109.6 . . ?
C4E C3E H3EA 109.6 . . ?
O2E C3E H3EB 109.6 . . ?
C4E C3E H3EB 109.6 . . ?
H3EA C3E H3EB 108.1 . . ?
N1E C4E C3E 109.6(11) . . ?
N1E C4E H4EA 109.8 . . ?
C3E C4E H4EA 109.8 . . ?
N1E C4E H4EB 109.8 . . ?
C3E C4E H4EB 109.8 . . ?
H4EA C4E H4EB 108.2 . . ?
O3E C5E C6E 108.5(14) . . ?
O3E C5E H5EA 110.0 . . ?
C6E C5E H5EA 110.0 . . ?
O3E C5E H5EB 110.0 . . ?
C6E C5E H5EB 110.0 . . ?
H5EA C5E H5EB 108.4 . . ?
N1E C6E C5E 111.7(13) . . ?
N1E C6E H6EA 109.3 . . ?
C5E C6E H6EA 109.3 . . ?
N1E C6E H6EB 109.3 . . ?
C5E C6E H6EB 109.3 . . ?
H6EA C6E H6EB 107.9 . . ?
C2E N1E C6E 118.5(12) . . ?
C2E N1E C4E 109.8(12) . . ?
C6E N1E C4E 111.1(11) . . ?
C2E N1E Ni1 103.4(8) . . ?
C6E N1E Ni1 103.4(9) . . ?
C4E N1E Ni1 110.0(8) . . ?
C1E O1E Ni6 116.9(8) . . ?
C1E O1E Ni1 110.9(9) . . ?
Ni6 O1E Ni1 113.1(5) . . ?
C1E O1E Gd 120.3(9) . . ?
Ni6 O1E Gd 105.4(4) . . ?
Ni1 O1E Gd 86.5(4) . . ?
C3E O2E Ni2 115.4(8) . . ?
C3E O2E Ni1 107.2(8) . . ?
Ni2 O2E Ni1 95.7(4) . . ?
C3E O2E Gd 151.6(9) . . ?
Ni2 O2E Gd 86.3(3) . . ?
Ni1 O2E Gd 87.4(4) . . ?
C5E O3E Ni1 112.2(10) . . ?
C5E O3E H3E 109.5 . . ?
Ni1 O3E H3E 106.6 . . ?
O1F C1F C2F 108.1(12) . . ?
O1F C1F H1FA 110.1 . . ?
C2F C1F H1FA 110.1 . . ?
O1F C1F H1FB 110.1 . . ?
C2F C1F H1FB 110.1 . . ?
H1FA C1F H1FB 108.4 . . ?
C1F C2F N1F 114.3(12) . . ?
C1F C2F H2FA 108.7 . . ?
N1F C2F H2FA 108.7 . . ?
C1F C2F H2FB 108.7 . . ?
N1F C2F H2FB 108.7 . . ?
H2FA C2F H2FB 107.6 . . ?
O2F C3F C4F 111.9(12) . . ?
O2F C3F H3FA 109.2 . . ?
C4F C3F H3FA 109.2 . . ?
O2F C3F H3FB 109.2 . . ?
C4F C3F H3FB 109.2 . . ?
H3FA C3F H3FB 107.9 . . ?
N1F C4F C3F 114.2(12) . . ?
N1F C4F H4FA 108.7 . . ?
C3F C4F H4FA 108.7 . . ?
N1F C4F H4FB 108.7 . . ?
C3F C4F H4FB 108.7 . . ?
H4FA C4F H4FB 107.6 . . ?
N1F C5F C6F 110.5(13) . . ?
N1F C5F H5FA 109.6 . . ?
C6F C5F H5FA 109.6 . . ?
N1F C5F H5FB 109.6 . . ?
C6F C5F H5FB 109.6 . . ?
H5FA C5F H5FB 108.1 . . ?
O3F C6F C5F 108.3(12) . . ?
O3F C6F H6FA 110.0 . . ?
C5F C6F H6FA 110.0 . . ?
O3F C6F H6FB 110.0 . . ?
C5F C6F H6FB 110.0 . . ?
H6FA C6F H6FB 108.4 . . ?
C5F N1F C4F 120.0(12) . . ?
C5F N1F C2F 115.8(12) . . ?
C4F N1F C2F 107.8(11) . . ?
C5F N1F Ni2 104.2(9) . . ?
C4F N1F Ni2 101.1(9) . . ?
C2F N1F Ni2 105.8(9) . . ?
C1F O1F Ni2 106.9(8) . . ?
C1F O1F Ni1 114.1(9) . . ?
Ni2 O1F Ni1 94.5(4) . . ?
C1F O1F Gd 154.6(9) . . ?
Ni2 O1F Gd 85.6(4) . . ?
Ni1 O1F Gd 86.1(4) . . ?
C3F O2F Ni3 118.7(8) . . ?
C3F O2F Ni2 107.7(9) . . ?
Ni3 O2F Ni2 112.7(5) . . ?
C3F O2F Gd 122.7(8) . . ?
Ni3 O2F Gd 104.7(4) . . ?
Ni2 O2F Gd 85.8(3) . . ?
C6F O3F Ni2 112.0(9) . . ?
O1G C1G C2G 109.7(12) . . ?
O1G C1G H1GA 109.7 . . ?
C2G C1G H1GA 109.7 . . ?
O1G C1G H1GB 109.7 . . ?
C2G C1G H1GB 109.7 . . ?
H1GA C1G H1GB 108.2 . . ?
C1G C2G N1G 111.8(12) . . ?
C1G C2G H2GA 109.3 . . ?
N1G C2G H2GA 109.3 . . ?
C1G C2G H2GB 109.3 . . ?
N1G C2G H2GB 109.3 . . ?
H2GA C2G H2GB 107.9 . . ?
O2G C3G C4G 111.2(12) . . ?
O2G C3G H3GA 109.4 . . ?
C4G C3G H3GA 109.4 . . ?
O2G C3G H3GB 109.4 . . ?
C4G C3G H3GB 109.4 . . ?
H3GA C3G H3GB 108.0 . . ?
N1G C4G C3G 110.0(12) . . ?
N1G C4G H4GA 109.7 . . ?
C3G C4G H4GA 109.7 . . ?
N1G C4G H4GB 109.7 . . ?
C3G C4G H4GB 109.7 . . ?
H4GA C4G H4GB 108.2 . . ?
O3G C5G C6G 107.5(13) . . ?
O3G C5G H5GA 110.2 . . ?
C6G C5G H5GA 110.2 . . ?
O3G C5G H5GB 110.2 . . ?
C6G C5G H5GB 110.2 . . ?
H5GA C5G H5GB 108.5 . . ?
N1G C6G C5G 109.5(13) . . ?
N1G C6G H6GA 109.8 . . ?
C5G C6G H6GA 109.8 . . ?
N1G C6G H6GB 109.8 . . ?
C5G C6G H6GB 109.8 . . ?
H6GA C6G H6GB 108.2 . . ?
C6G N1G C4G 116.1(12) . . ?
C6G N1G C2G 114.3(13) . . ?
C4G N1G C2G 107.7(12) . . ?
C6G N1G Ni4 104.1(10) . . ?
C4G N1G Ni4 104.4(10) . . ?
C2G N1G Ni4 109.7(9) . . ?
C1G O1G Ni4 107.8(8) . . ?
C1G O1G Ni5 114.7(9) . . ?
Ni4 O1G Ni5 94.1(4) . . ?
C1G O1G Gd 155.4(9) . . ?
Ni4 O1G Gd 84.4(3) . . ?
Ni5 O1G Gd 84.8(3) . . ?
C3G O2G Ni3 120.3(9) . . ?
C3G O2G Ni4 106.1(8) . . ?
Ni3 O2G Ni4 113.5(5) . . ?
C3G O2G Gd 121.3(8) . . ?
Ni3 O2G Gd 105.2(4) . . ?
Ni4 O2G Gd 85.3(4) . . ?
C5G O3G Ni4 111.6(9) . . ?
C5G O3G H3G 109.5 . . ?
Ni4 O3G H3G 94.9 . . ?
O1H C1H C2H 109.0(11) . . ?
O1H C1H H1HA 109.9 . . ?
C2H C1H H1HA 109.9 . . ?
O1H C1H H1HB 109.9 . . ?
C2H C1H H1HB 109.9 . . ?
H1HA C1H H1HB 108.3 . . ?
N1H C2H C1H 112.0(12) . . ?
N1H C2H H2HA 109.2 . . ?
C1H C2H H2HA 109.2 . . ?
N1H C2H H2HB 109.2 . . ?
C1H C2H H2HB 109.2 . . ?
H2HA C2H H2HB 107.9 . . ?
O2H C3H C4H 108.4(12) . . ?
O2H C3H H3HA 110.0 . . ?
C4H C3H H3HA 110.0 . . ?
O2H C3H H3HB 110.0 . . ?
C4H C3H H3HB 110.0 . . ?
H3HA C3H H3HB 108.4 . . ?
N1H C4H C3H 109.3(12) . . ?
N1H C4H H4HA 109.8 . . ?
C3H C4H H4HA 109.8 . . ?
N1H C4H H4HB 109.8 . . ?
C3H C4H H4HB 109.8 . . ?
H4HA C4H H4HB 108.3 . . ?
O3H C5H C6H 110.2(14) . . ?
O3H C5H H5HA 109.6 . . ?
C6H C5H H5HA 109.6 . . ?
O3H C5H H5HB 109.6 . . ?
C6H C5H H5HB 109.6 . . ?
H5HA C5H H5HB 108.1 . . ?
N1H C6H C5H 108.8(14) . . ?
N1H C6H H6HA 109.9 . . ?
C5H C6H H6HA 109.9 . . ?
N1H C6H H6HB 109.9 . . ?
C5H C6H H6HB 109.9 . . ?
H6HA C6H H6HB 108.3 . . ?
C6H N1H C2H 117.1(13) . . ?
C6H N1H C4H 114.0(12) . . ?
C2H N1H C4H 110.5(12) . . ?
C6H N1H Ni5 103.3(10) . . ?
C2H N1H Ni5 108.2(8) . . ?
C4H N1H Ni5 102.1(8) . . ?
C1H O1H Ni5 107.6(8) . . ?
C1H O1H Ni4 113.6(8) . . ?
Ni5 O1H Ni4 94.7(4) . . ?
C1H O1H Gd 154.7(9) . . ?
Ni5 O1H Gd 86.5(3) . . ?
Ni4 O1H Gd 85.2(3) . . ?
C3H O2H Ni6 120.0(9) . . ?
C3H O2H Ni5 108.9(9) . . ?
Ni6 O2H Ni5 111.9(5) . . ?
C3H O2H Gd 121.6(9) . . ?
Ni6 O2H Gd 104.2(4) . . ?
Ni5 O2H Gd 84.8(3) . . ?
C5H O3H Ni5 110.5(10) . . ?
N1 C1 C2 163(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1Y C1Y C2Y 150(3) . . ?
C1Y C2Y H2YA 109.5 . . ?
C1Y C2Y H2YB 109.5 . . ?
H2YA C2Y H2YB 109.5 . . ?
C1Y C2Y H2YC 109.5 . . ?
H2YA C2Y H2YC 109.5 . . ?
H2YB C2Y H2YC 109.5 . . ?
H1W1 O1W H1W2 109.0 . . ?
N1R C1R C2R 171(3) . . ?
C1R C2R H2RA 109.5 . . ?
C1R C2R H2RB 109.5 . . ?
H2RA C2R H2RB 109.5 . . ?
C1R C2R H2RC 109.5 . . ?
H2RA C2R H2RC 109.5 . . ?
H2RB C2R H2RC 109.5 . . ?
N1X C1X C2X 171(3) . . ?
C1X C2X H2XA 109.5 . . ?
C1X C2X H2XB 109.5 . . ?
H2XA C2X H2XB 109.5 . . ?
C1X C2X H2XC 109.5 . . ?
H2XA C2X H2XC 109.5 . . ?
H2XB C2X H2XC 109.5 . . ?
O04 Cl1 O02 115.2(15) . . ?
O04 Cl1 O03 113.2(15) . . ?
O02 Cl1 O03 106.5(14) . . ?
O04 Cl1 O01 106.5(14) . . ?
O02 Cl1 O01 108.4(14) . . ?
O03 Cl1 O01 106.5(15) . . ?
O22 Cl12 O12 110.7(13) . . ?
O22 Cl12 O42 112.9(13) . . ?
O12 Cl12 O42 109.0(14) . . ?
O22 Cl12 O32 107.2(13) . . ?
O12 Cl12 O32 110.9(13) . . ?
O42 Cl12 O32 106.1(12) . . ?

_refine_diff_density_max         2.007
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.168

_vrf_RINTA01_I                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The measured single crystal was very thin and poorly diffracting plate. 
Many attempts were performed to collect better data on single crystals from
different samples, and the best one is reported herein.
;
_vrf_PLAT020_I                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.265 Report
RESPONSE: The measured single crystal was very thin and poorly diffracting plate. 
Many attempts were performed to collect better data on single crystals from
different samples, and the best one is reported herein.
;
# end Validation Reply Form
