#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:59:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180021 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/15/7031593.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7031593
loop_
_publ_author_name
'Hossain, Sakiat'
'Das, Sourav'
'Chakraborty, Amit'
'Lloret, Francesc'
'Cano, Joan'
'Pardo, Emilio'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 S-shaped decanuclear heterometallic [Ni8Ln2] complexes [Ln(iii) = Gd, Tb,
 Dy and Ho]: theoretical modeling of the magnetic properties of the
 gadolinium analogue.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10164
_journal_page_last               10174
_journal_paper_doi               10.1039/c4dt00465e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C106 H78 N20 Ni8 O28 Tb2, 2(C H2 Cl2), 8(O)'
_chemical_formula_sum            'C108 H82 Cl4 N20 Ni8 O36 Tb2'
_chemical_formula_weight         3165.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 116.236(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   18.595(5)
_cell_length_b                   21.805(5)
_cell_length_c                   17.277(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      4.11
_cell_volume                     6284(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31619
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    2.448
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.300
_refine_diff_density_min         -2.057
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11049
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.1048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1185P)²+106.2737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2642
_refine_ls_wR_factor_ref         0.2915
_reflns_number_gt                7301
_reflns_number_total             11049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00465e2.cif
_cod_data_source_block           complex-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7031593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.0457(11) 1.0349(9) -0.2824(12) 0.069(5) Uani 1 1 d .
H1A H -0.0856 1.0203 -0.3341 0.083 Uiso 1 1 calc R
C2 C -0.0263(11) 1.1008(9) -0.2669(11) 0.061(5) Uani 1 1 d .
C3 C -0.0706(13) 1.1450(11) -0.3275(13) 0.078(6) Uani 1 1 d .
H3 H -0.1128 1.1341 -0.3799 0.093 Uiso 1 1 calc R
C4 C -0.0503(15) 1.2032(13) -0.3079(15) 0.092(8) Uani 1 1 d .
H4 H -0.0810 1.2329 -0.3473 0.110 Uiso 1 1 calc R
C5 C 0.0131(14) 1.2225(10) -0.2329(16) 0.078(7) Uani 1 1 d .
C6 C 0.0382(14) 1.2822(10) -0.2106(16) 0.084(7) Uani 1 1 d .
H6 H 0.0122 1.3140 -0.2485 0.101 Uiso 1 1 calc R
C7 C 0.1030(14) 1.2949(9) -0.1306(16) 0.080(6) Uani 1 1 d .
H7 H 0.1197 1.3353 -0.1167 0.096 Uiso 1 1 calc R
C8 C 0.1439(12) 1.2478(9) -0.0701(13) 0.071(5) Uani 1 1 d .
H8 H 0.1855 1.2579 -0.0169 0.085 Uiso 1 1 calc R
C9 C 0.1222(11) 1.1878(8) -0.0900(13) 0.063(5) Uani 1 1 d .
C10 C 0.0552(10) 1.1735(9) -0.1750(12) 0.061(5) Uani 1 1 d .
C11 C 0.1899(10) 1.0462(8) 0.2060(12) 0.055(4) Uani 1 1 d .
H11 H 0.1431 1.0466 0.2130 0.066 Uiso 1 1 calc R
C12 C 0.2703(10) 1.0524(8) 0.2810(11) 0.053(4) Uani 1 1 d .
C13 C 0.2869(12) 1.0585(8) 0.3659(12) 0.058(4) Uani 1 1 d .
H13 H 0.2458 1.0602 0.3826 0.070 Uiso 1 1 calc R
C14 C 0.3657(12) 1.0621(8) 0.4263(11) 0.058(4) Uani 1 1 d .
H14 H 0.3781 1.0652 0.4845 0.070 Uiso 1 1 calc R
C15 C 0.4286(9) 1.0611(6) 0.4007(10) 0.042(3) Uani 1 1 d .
C16 C 0.5121(10) 1.0622(7) 0.4579(10) 0.049(4) Uani 1 1 d .
H16 H 0.5292 1.0658 0.5171 0.059 Uiso 1 1 calc R
C17 C 0.5671(9) 1.0577(6) 0.4250(9) 0.043(4) Uani 1 1 d .
H17 H 0.6215 1.0589 0.4624 0.052 Uiso 1 1 calc R
C18 C 0.5422(10) 1.0514(6) 0.3351(10) 0.045(4) Uani 1 1 d .
H18 H 0.5809 1.0478 0.3150 0.054 Uiso 1 1 calc R
C19 C 0.4617(9) 1.0503(6) 0.2762(9) 0.037(3) Uani 1 1 d .
C20 C 0.4056(9) 1.0553(7) 0.3115(10) 0.043(3) Uani 1 1 d .
C21 C 0.6015(8) 0.9245(6) 0.2515(8) 0.035(3) Uani 1 1 d .
H21 H 0.6558 0.9150 0.2787 0.042 Uiso 1 1 calc R
C22 C 0.5449(9) 0.8990(6) 0.2812(8) 0.036(3) Uani 1 1 d .
C23 C 0.5702(9) 0.8620(6) 0.3589(9) 0.044(4) Uani 1 1 d .
H23 H 0.6234 0.8506 0.3913 0.052 Uiso 1 1 calc R
C24 C 0.5120(10) 0.8450(6) 0.3814(9) 0.045(4) Uani 1 1 d .
H24 H 0.5269 0.8214 0.4310 0.054 Uiso 1 1 calc R
C25 C 0.4317(10) 0.8603(7) 0.3358(9) 0.047(4) Uani 1 1 d .
C26 C 0.3682(10) 0.8464(7) 0.3557(9) 0.046(4) Uani 1 1 d .
H26 H 0.3786 0.8246 0.4058 0.055 Uiso 1 1 calc R
C27 C 0.2920(10) 0.8638(7) 0.3036(11) 0.052(4) Uani 1 1 d .
H27 H 0.2517 0.8541 0.3195 0.063 Uiso 1 1 calc R
C28 C 0.2718(10) 0.8961(7) 0.2260(10) 0.049(4) Uani 1 1 d .
H28 H 0.2186 0.9060 0.1905 0.059 Uiso 1 1 calc R
C29 C 0.3316(9) 0.9133(6) 0.2026(9) 0.041(3) Uani 1 1 d .
C30 C 0.4113(8) 0.8960(6) 0.2573(8) 0.032(3) Uani 1 1 d .
C31 C 0.1468(10) 0.8393(8) -0.0296(10) 0.053(4) Uani 1 1 d .
H31 H 0.0967 0.8216 -0.0458 0.063 Uiso 1 1 calc R
C32 C 0.2220(9) 0.8033(7) 0.0044(9) 0.043(4) Uani 1 1 d .
C33 C 0.2262(11) 0.7382(8) 0.0199(10) 0.058(5) Uani 1 1 d .
H33 H 0.1807 0.7154 0.0103 0.070 Uiso 1 1 calc R
C34 C 0.2994(11) 0.7116(6) 0.0491(9) 0.051(4) Uani 1 1 d .
H34 H 0.3034 0.6698 0.0609 0.061 Uiso 1 1 calc R
C35 C 0.3688(10) 0.7433(6) 0.0625(9) 0.043(4) Uani 1 1 d .
C36 C 0.4477(10) 0.7183(6) 0.0938(9) 0.044(4) Uani 1 1 d .
H36 H 0.4572 0.6768 0.1069 0.053 Uiso 1 1 calc R
C37 C 0.5069(10) 0.7560(6) 0.1037(10) 0.047(4) Uani 1 1 d .
H37 H 0.5578 0.7391 0.1234 0.057 Uiso 1 1 calc R
C38 C 0.4994(9) 0.8197(6) 0.0869(9) 0.041(3) Uani 1 1 d .
H38 H 0.5439 0.8433 0.0952 0.049 Uiso 1 1 calc R
C39 C 0.4249(9) 0.8458(6) 0.0580(8) 0.040(3) Uani 1 1 d .
C40 C 0.3584(9) 0.8081(6) 0.0462(8) 0.034(3) Uani 1 1 d .
C41 C 0.2523(9) 0.8880(7) -0.1680(8) 0.040(3) Uani 1 1 d .
C42 C 0.1760(9) 0.8656(6) -0.2147(9) 0.045(4) Uani 1 1 d .
H42 H 0.1331 0.8849 -0.2109 0.053 Uiso 1 1 calc R
C43 C 0.1618(10) 0.8137(8) -0.2682(9) 0.051(4) Uani 1 1 d .
H43 H 0.1097 0.7995 -0.2996 0.062 Uiso 1 1 calc R
C44 C 0.2231(10) 0.7844(7) -0.2745(9) 0.049(4) Uani 1 1 d .
H44 H 0.2120 0.7501 -0.3098 0.059 Uiso 1 1 calc R
C45 C 0.3021(10) 0.8040(6) -0.2299(9) 0.044(4) Uani 1 1 d .
C46 C 0.3162(8) 0.8560(6) -0.1765(8) 0.038(3) Uani 1 1 d .
C47 C 0.4722(8) 1.1121(6) 0.0852(8) 0.034(3) Uani 1 1 d .
H47 H 0.4227 1.1262 0.0786 0.040 Uiso 1 1 calc R
C48 C 0.5455(8) 1.1457(6) 0.1338(8) 0.031(3) Uani 1 1 d .
C49 C 0.5552(9) 1.1973(6) 0.1851(9) 0.041(3) Uani 1 1 d .
H49 H 0.5105 1.2155 0.1864 0.049 Uiso 1 1 calc R
C50 C 0.6302(10) 1.2217(6) 0.2340(9) 0.045(4) Uani 1 1 d .
H50 H 0.6360 1.2551 0.2698 0.054 Uiso 1 1 calc R
C51 C 0.2704(11) 0.0412(10) 0.5483(13) 0.088(7) Uani 1 1 d D
H51A H 0.2972 0.0424 0.5112 0.105 Uiso 1 1 calc R
H51B H 0.3111 0.0401 0.6078 0.105 Uiso 1 1 calc R
C52 C 0.3196(12) 1.1832(7) 0.1600(11) 0.071(5) Uani 1 1 d D
H52A H 0.2781 1.1921 0.1772 0.107 Uiso 1 1 calc R
H52B H 0.3300 1.2190 0.1342 0.107 Uiso 1 1 calc R
H52C H 0.3675 1.1714 0.2097 0.107 Uiso 1 1 calc R
C53 C 0.1468(12) 1.0372(10) -0.2662(10) 0.074(3) Uani 1 1 d DU
H53A H 0.1174 1.0032 -0.3012 0.112 Uiso 1 1 calc R
H53B H 0.1957 1.0426 -0.2716 0.112 Uiso 1 1 calc R
H53C H 0.1150 1.0738 -0.2851 0.112 Uiso 1 1 calc R
C54 C -0.0423(12) 1.1154(8) -0.0667(15) 0.081(3) Uani 1 1 d DU
H54A H -0.0021 1.1308 -0.0129 0.121 Uiso 1 1 calc R
H54B H -0.0935 1.1158 -0.0658 0.121 Uiso 1 1 calc R
H54C H -0.0444 1.1409 -0.1131 0.121 Uiso 1 1 calc R
N1 N -0.0032(8) 0.9990(7) -0.2191(9) 0.056(4) Uani 1 1 d .
N2 N 0.0337(8) 1.1147(7) -0.1942(10) 0.059(4) Uani 1 1 d .
N3 N 0.1881(8) 1.0401(6) 0.1314(9) 0.051(3) Uani 1 1 d .
N4 N 0.3286(7) 1.0520(5) 0.2549(7) 0.041(3) Uani 1 1 d .
N5 N 0.5728(7) 0.9600(5) 0.1872(7) 0.035(3) Uani 1 1 d .
N6 N 0.4697(6) 0.9138(5) 0.2345(7) 0.031(2) Uani 1 1 d .
N7 N 0.1572(7) 0.9002(6) -0.0351(8) 0.046(3) Uani 1 1 d .
N8 N 0.2868(8) 0.8347(5) 0.0189(7) 0.040(3) Uani 1 1 d .
N9 N 0.3896(7) 0.8810(5) -0.1327(7) 0.035(3) Uani 1 1 d .
N10 N 0.4801(7) 1.0612(5) 0.0515(6) 0.036(3) Uani 1 1 d .
O1 O -0.0209(7) 0.9379(5) -0.2340(8) 0.063(3) Uani 1 1 d .
O2 O 0.1564(6) 1.1378(5) -0.0420(7) 0.060(3) Uani 1 1 d .
O3 O 0.1166(7) 1.0333(6) 0.0629(8) 0.066(3) Uani 1 1 d .
O4 O 0.4331(6) 1.0449(4) 0.1925(6) 0.038(2) Uani 1 1 d .
O5 O 0.6225(6) 0.9821(4) 0.1578(6) 0.038(2) Uani 1 1 d .
O6 O 0.3185(6) 0.9465(4) 0.1330(5) 0.034(2) Uani 1 1 d .
O7 O 0.0928(7) 0.9326(6) -0.0718(8) 0.071(4) Uani 1 1 d .
O8 O 0.4113(6) 0.9065(4) 0.0428(5) 0.036(2) Uani 1 1 d .
O9 O 0.2728(5) 0.9367(4) -0.1143(6) 0.036(2) Uani 1 1 d .
O10 O 0.4158(6) 1.0225(4) 0.0239(6) 0.036(2) Uani 1 1 d .
O11 O 0.2509(6) 1.0193(4) 0.0022(6) 0.038(2) Uani 1 1 d .
O12 O 0.1660(8) 1.0249(6) -0.1744(8) 0.074(3) Uani 1 1 d D
O13 O -0.0221(8) 1.0520(6) -0.0798(10) 0.081(3) Uani 1 1 d D
O14 O 0.2929(6) 1.1316(4) 0.0956(7) 0.047(2) Uani 1 1 d D
O15 O 0.3464(12) 0.2341(12) 0.9744(16) 0.171(11) Uani 1 1 d .
O16 O 0.6987(12) 0.8739(13) 0.1167(14) 0.166(10) Uani 1 1 d .
O17 O 0.0250(17) 0.669(3) 0.0188(19) 0.33(2) Uani 1 1 d U
O18 O 0.067(3) 0.189(2) 0.093(3) 0.37(3) Uani 1 1 d .
Cl1 Cl 0.2115(6) -0.0228(10) 0.5261(7) 0.294(11) Uani 1 1 d D
Cl2 Cl 0.212(2) 0.1054(12) 0.531(2) 0.58(3) Uani 1 1 d DU
Ni1 Ni 0.29873(11) 1.04056(8) 0.13088(11) 0.0371(4) Uani 1 1 d .
Ni2 Ni 0.44874(10) 0.96975(7) 0.13640(10) 0.0317(4) Uani 1 1 d .
Ni3 Ni 0.40549(10) 0.95532(7) -0.06375(10) 0.0281(4) Uani 1 1 d .
Ni4 Ni 0.27354(11) 0.92682(8) 0.00474(11) 0.0358(4) Uani 1 1 d .
Tb1 Tb 0.10898(4) 1.04027(4) -0.07637(5) 0.0492(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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'
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
N1 C1 C2 115.3(17) . .
N1 C1 H1A 122.3 . .
C2 C1 H1A 122.3 . .
N2 C2 C3 122.4(19) . .
N2 C2 C1 116.2(15) . .
C3 C2 C1 121.5(18) . .
C4 C3 C2 118(2) . .
C4 C3 H3 121.2 . .
C2 C3 H3 121.2 . .
C3 C4 C5 124.3(19) . .
C3 C4 H4 117.9 . .
C5 C4 H4 117.9 . .
C4 C5 C6 127(2) . .
C4 C5 C10 114(2) . .
C6 C5 C10 120(2) . .
C5 C6 C7 119.9(18) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C8 122(2) . .
C6 C7 H7 119.0 . .
C8 C7 H7 119.0 . .
C9 C8 C7 120(2) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
O2 C9 C8 127.9(19) . .
O2 C9 C10 113.7(17) . .
C8 C9 C10 118.4(16) . .
N2 C10 C5 121.9(19) . .
N2 C10 C9 118.3(15) . .
C5 C10 C9 120(2) . .
N3 C11 C12 117.0(14) . .
N3 C11 H11 121.5 . .
C12 C11 H11 121.5 . .
N4 C12 C13 121.8(16) . .
N4 C12 C11 110.8(14) . .
C13 C12 C11 127.4(15) . .
C12 C13 C14 118.7(16) . .
C12 C13 H13 120.6 . .
C14 C13 H13 120.6 . .
C13 C14 C15 120.7(15) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C20 C15 C14 116.6(15) . .
C20 C15 C16 118.1(14) . .
C14 C15 C16 125.2(14) . .
C17 C16 C15 119.5(14) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C18 121.1(15) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C19 C18 C17 121.9(15) . .
C19 C18 H18 119.0 . .
C17 C18 H18 119.0 . .
O4 C19 C18 126.3(13) . .
O4 C19 C20 117.6(13) . .
C18 C19 C20 116.1(13) . .
N4 C20 C15 121.0(14) . .
N4 C20 C19 115.8(13) . .
C15 C20 C19 123.2(14) . .
N5 C21 C22 116.7(12) . .
N5 C21 H21 121.6 . .
C22 C21 H21 121.6 . .
N6 C22 C23 121.8(13) . .
N6 C22 C21 115.3(11) . .
C23 C22 C21 122.9(13) . .
C24 C23 C22 116.3(14) . .
C24 C23 H23 121.9 . .
C22 C23 H23 121.9 . .
C23 C24 C25 124.6(13) . .
C23 C24 H24 117.7 . .
C25 C24 H24 117.7 . .
C24 C25 C26 128.4(13) . .
C24 C25 C30 115.4(13) . .
C26 C25 C30 116.2(14) . .
C27 C26 C25 121.6(14) . .
C27 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
C26 C27 C28 122.2(15) . .
C26 C27 H27 118.9 . .
C28 C27 H27 118.9 . .
C29 C28 C27 119.9(15) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
O6 C29 C28 123.9(14) . .
O6 C29 C30 117.9(12) . .
C28 C29 C30 118.1(13) . .
N6 C30 C29 117.8(11) . .
N6 C30 C25 120.3(12) . .
C29 C30 C25 121.9(13) . .
N7 C31 C32 114.2(13) . .
N7 C31 H31 122.9 . .
C32 C31 H31 122.9 . .
N8 C32 C33 120.6(15) . .
N8 C32 C31 115.2(13) . .
C33 C32 C31 124.2(14) . .
C34 C33 C32 117.0(15) . .
C34 C33 H33 121.5 . .
C32 C33 H33 121.5 . .
C33 C34 C35 123.8(14) . .
C33 C34 H34 118.1 . .
C35 C34 H34 118.1 . .
C34 C35 C36 126.7(13) . .
C34 C35 C40 114.8(14) . .
C36 C35 C40 118.4(14) . .
C37 C36 C35 118.0(13) . .
C37 C36 H36 121.0 . .
C35 C36 H36 121.0 . .
C36 C37 C38 125.7(15) . .
C36 C37 H37 117.1 . .
C38 C37 H37 117.1 . .
C39 C38 C37 118.3(14) . .
C39 C38 H38 120.9 . .
C37 C38 H38 120.9 . .
O8 C39 C38 123.3(14) . .
O8 C39 C40 117.5(13) . .
C38 C39 C40 119.2(13) . .
N8 C40 C39 117.9(12) . .
N8 C40 C35 121.7(13) . .
C39 C40 C35 120.4(13) . .
O9 C41 C42 126.0(14) . .
O9 C41 C46 117.1(12) . .
C42 C41 C46 116.9(13) . .
C41 C42 C43 121.0(15) . .
C41 C42 H42 119.5 . .
C43 C42 H42 119.5 . .
C44 C43 C42 120.8(15) . .
C44 C43 H43 119.6 . .
C42 C43 H43 119.6 . .
C43 C44 C45 122.2(14) . .
C43 C44 H44 118.9 . .
C45 C44 H44 118.9 . .
C44 C45 C50 126.8(13) . 3_675
C44 C45 C46 117.0(14) . .
C50 C45 C46 116.1(14) 3_675 .
N9 C46 C45 122.8(14) . .
N9 C46 C41 115.0(12) . .
C45 C46 C41 122.1(13) . .
N10 C47 C48 115.6(12) . .
N10 C47 H47 122.2 . .
C48 C47 H47 122.2 . .
N9 C48 C49 119.5(12) 3_675 .
N9 C48 C47 113.1(11) 3_675 .
C49 C48 C47 127.1(12) . .
C50 C49 C48 120.9(14) . .
C50 C49 H49 119.6 . .
C48 C49 H49 119.6 . .
C49 C50 C45 120.0(13) . 3_675
C49 C50 H50 120.0 . .
C45 C50 H50 120.0 3_675 .
Cl1 C51 Cl2 109.3(13) . .
Cl1 C51 H51A 109.8 . .
Cl2 C51 H51A 109.8 . .
Cl1 C51 H51B 109.8 . .
Cl2 C51 H51B 109.8 . .
H51A C51 H51B 108.3 . .
O14 C52 H52A 109.5 . .
O14 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
O14 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O12 C53 H53A 109.5 . .
O12 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
O12 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O13 C54 H54A 109.5 . .
O13 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
O13 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C1 N1 O1 115.1(15) . .
C1 N1 Tb1 121.9(13) . .
O1 N1 Tb1 122.9(9) . .
C2 N2 C10 119.9(15) . .
C2 N2 Tb1 124.8(12) . .
C10 N2 Tb1 115.0(12) . .
C11 N3 O3 118.2(13) . .
C11 N3 Ni1 115.0(11) . .
O3 N3 Ni1 126.8(10) . .
C20 N4 C12 121.2(13) . .
C20 N4 Ni1 119.9(10) . .
C12 N4 Ni1 118.8(11) . .
C21 N5 O5 117.6(11) . .
C21 N5 Ni2 113.0(9) . .
O5 N5 Ni2 129.1(8) . .
C22 N6 C30 121.5(11) . .
C22 N6 Ni2 115.6(9) . .
C30 N6 Ni2 122.7(8) . .
O7 N7 C31 116.3(13) . .
O7 N7 Ni4 128.6(10) . .
C31 N7 Ni4 114.7(11) . .
C32 N8 C40 122.0(12) . .
C32 N8 Ni4 116.3(10) . .
C40 N8 Ni4 121.6(9) . .
C46 N9 C48 120.5(11) . 3_675
C46 N9 Ni3 121.4(10) . .
C48 N9 Ni3 118.1(9) 3_675 .
C47 N10 O10 115.6(11) . .
C47 N10 Ni3 114.8(9) . 3_675
O10 N10 Ni3 128.9(8) . 3_675
C9 O2 Tb1 124.9(12) . .
N3 O3 Tb1 118.9(9) . .
C19 O4 Ni2 122.4(8) . .
C19 O4 Ni1 110.6(8) . .
Ni2 O4 Ni1 96.1(4) . .
N5 O5 Ni3 125.6(7) . 3_675
C29 O6 Ni4 133.8(8) . .
C29 O6 Ni1 120.8(8) . .
Ni4 O6 Ni1 101.8(4) . .
N7 O7 Tb1 117.1(9) . .
C39 O8 Ni2 123.3(8) . .
C39 O8 Ni3 127.1(8) . .
Ni2 O8 Ni3 103.0(4) . .
C39 O8 Ni4 108.7(9) . .
Ni2 O8 Ni4 92.5(4) . .
Ni3 O8 Ni4 91.8(3) . .
C41 O9 Ni4 118.6(8) . .
C41 O9 Ni3 109.6(8) . .
Ni4 O9 Ni3 96.2(4) . .
N10 O10 Ni3 118.8(7) . .
N10 O10 Ni2 99.4(7) . .
Ni3 O10 Ni2 100.6(4) . .
Ni1 O11 Ni4 102.2(4) . .
Ni1 O11 Tb1 114.2(4) . .
Ni4 O11 Tb1 111.1(4) . .
C53 O12 Tb1 139.4(11) . .
C54 O13 Tb1 114.6(11) . .
C52 O14 Ni1 122.9(9) . .
N4 Ni1 O11 169.5(5) . .
N4 Ni1 N3 78.4(5) . .
O11 Ni1 N3 92.8(5) . .
N4 Ni1 O14 98.8(4) . .
O11 Ni1 O14 87.4(4) . .
N3 Ni1 O14 94.8(5) . .
N4 Ni1 O6 98.2(4) . .
O11 Ni1 O6 77.6(3) . .
N3 Ni1 O6 99.5(5) . .
O14 Ni1 O6 159.7(4) . .
N4 Ni1 O4 76.1(4) . .
O11 Ni1 O4 112.5(4) . .
N3 Ni1 O4 154.5(4) . .
O14 Ni1 O4 90.1(4) . .
O6 Ni1 O4 83.2(3) . .
N6 Ni2 O4 96.1(4) . .
N6 Ni2 O8 97.7(4) . .
O4 Ni2 O8 152.6(4) . .
N6 Ni2 N5 79.3(4) . .
O4 Ni2 N5 104.6(4) . .
O8 Ni2 N5 101.2(4) . .
N6 Ni2 O10 173.6(4) . .
O4 Ni2 O10 87.3(4) . .
O8 Ni2 O10 77.0(3) . .
N5 Ni2 O10 105.1(4) . .
N9 Ni3 O5 98.9(4) . 3_675
N9 Ni3 O10 168.6(4) . .
O5 Ni3 O10 91.0(4) 3_675 .
N9 Ni3 N10 77.9(5) . 3_675
O5 Ni3 N10 95.0(4) 3_675 3_675
O10 Ni3 N10 106.9(4) . 3_675
N9 Ni3 O8 92.8(4) . .
O5 Ni3 O8 162.7(4) 3_675 .
O10 Ni3 O8 76.2(3) . .
N10 Ni3 O8 99.8(4) 3_675 .
N9 Ni3 O9 76.7(4) . .
O5 Ni3 O9 87.8(4) 3_675 .
O10 Ni3 O9 98.3(3) . .
N10 Ni3 O9 154.6(4) 3_675 .
O8 Ni3 O9 82.6(3) . .
N8 Ni4 O6 96.2(4) . .
N8 Ni4 N7 79.3(5) . .
O6 Ni4 N7 106.9(4) . .
N8 Ni4 O11 171.1(4) . .
O6 Ni4 O11 78.4(4) . .
N7 Ni4 O11 95.4(5) . .
N8 Ni4 O9 99.8(4) . .
O6 Ni4 O9 151.8(4) . .
N7 Ni4 O9 98.9(4) . .
O11 Ni4 O9 88.0(4) . .
N8 Ni4 O8 74.0(4) . .
O6 Ni4 O8 82.2(3) . .
N7 Ni4 O8 152.6(4) . .
O11 Ni4 O8 111.9(3) . .
O9 Ni4 O8 80.1(3) . .
O2 Tb1 O3 87.2(4) . .
O2 Tb1 O7 162.8(4) . .
O3 Tb1 O7 81.6(5) . .
O2 Tb1 O12 94.3(5) . .
O3 Tb1 O12 150.7(4) . .
O7 Tb1 O12 89.3(5) . .
O2 Tb1 O11 80.2(3) . .
O3 Tb1 O11 81.7(3) . .
O7 Tb1 O11 85.3(3) . .
O12 Tb1 O11 69.8(4) . .
O2 Tb1 O13 100.1(4) . .
O3 Tb1 O13 68.7(4) . .
O7 Tb1 O13 88.0(4) . .
O12 Tb1 O13 139.0(5) . .
O11 Tb1 O13 150.4(4) . .
O2 Tb1 N2 67.5(5) . .
O3 Tb1 N2 129.5(5) . .
O7 Tb1 N2 129.6(5) . .
O12 Tb1 N2 77.1(4) . .
O11 Tb1 N2 131.3(4) . .
O13 Tb1 N2 73.5(5) . .
O2 Tb1 N1 129.0(4) . .
O3 Tb1 N1 127.7(4) . .
O7 Tb1 N1 68.1(4) . .
O12 Tb1 N1 72.5(4) . .
O11 Tb1 N1 133.6(4) . .
O13 Tb1 N1 68.6(5) . .
N2 Tb1 N1 61.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.29(2) .
C1 C2 1.48(3) .
C1 H1A 0.9300 .
C2 N2 1.29(2) .
C2 C3 1.39(2) .
C3 C4 1.32(3) .
C3 H3 0.9300 .
C4 C5 1.38(3) .
C4 H4 0.9300 .
C5 C6 1.38(3) .
C5 C10 1.44(2) .
C6 C7 1.40(3) .
C6 H6 0.9300 .
C7 C8 1.42(3) .
C7 H7 0.9300 .
C8 C9 1.37(3) .
C8 H8 0.9300 .
C9 O2 1.346(19) .
C9 C10 1.48(3) .
C10 N2 1.34(2) .
C11 N3 1.28(2) .
C11 C12 1.49(2) .
C11 H11 0.9300 .
C12 N4 1.347(19) .
C12 C13 1.36(2) .
C13 C14 1.38(3) .
C13 H13 0.9300 .
C14 C15 1.42(2) .
C14 H14 0.9300 .
C15 C20 1.41(2) .
C15 C16 1.43(2) .
C16 C17 1.38(2) .
C16 H16 0.9300 .
C17 C18 1.42(2) .
C17 H17 0.9300 .
C18 C19 1.39(2) .
C18 H18 0.9300 .
C19 O4 1.308(16) .
C19 C20 1.43(2) .
C20 N4 1.331(19) .
C21 N5 1.263(16) .
C21 C22 1.469(19) .
C21 H21 0.9300 .
C22 N6 1.308(17) .
C22 C23 1.455(18) .
C23 C24 1.35(2) .
C23 H23 0.9300 .
C24 C25 1.39(2) .
C24 H24 0.9300 .
C25 C26 1.40(2) .
C25 C30 1.461(18) .
C26 C27 1.35(2) .
C26 H26 0.9300 .
C27 C28 1.41(2) .
C27 H27 0.9300 .
C28 C29 1.39(2) .
C28 H28 0.9300 .
C29 O6 1.332(17) .
C29 C30 1.41(2) .
C30 N6 1.365(17) .
C31 N7 1.35(2) .
C31 C32 1.48(2) .
C31 H31 0.9300 .
C32 N8 1.311(18) .
C32 C33 1.44(2) .
C33 C34 1.35(2) .
C33 H33 0.9300 .
C34 C35 1.39(2) .
C34 H34 0.9300 .
C35 C36 1.43(2) .
C35 C40 1.437(19) .
C36 C37 1.32(2) .
C36 H36 0.9300 .
C37 C38 1.413(19) .
C37 H37 0.9300 .
C38 C39 1.37(2) .
C38 H38 0.9300 .
C39 O8 1.353(16) .
C39 C40 1.42(2) .
C40 N8 1.332(18) .
C41 O9 1.349(16) .
C41 C42 1.37(2) .
C41 C46 1.44(2) .
C42 C43 1.41(2) .
C42 H42 0.9300 .
C43 C44 1.35(2) .
C43 H43 0.9300 .
C44 C45 1.39(2) .
C44 H44 0.9300 .
C45 C50 1.41(2) 3_675
C45 C46 1.411(19) .
C46 N9 1.348(17) .
C47 N10 1.290(16) .
C47 C48 1.445(19) .
C47 H47 0.9300 .
C48 N9 1.348(17) 3_675
C48 C49 1.394(18) .
C49 C50 1.38(2) .
C49 H49 0.9300 .
C50 C45 1.41(2) 3_675
C50 H50 0.9300 .
C51 Cl1 1.711(16) .
C51 Cl2 1.720(17) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 O14 1.505(14) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 O12 1.490(15) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 O13 1.476(15) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
N1 O1 1.370(18) .
N1 Tb1 2.587(14) .
N2 Tb1 2.494(13) .
N3 O3 1.342(17) .
N3 Ni1 2.061(13) .
N4 Ni1 1.977(11) .
N5 O5 1.326(14) .
N5 Ni2 2.084(11) .
N6 Ni2 1.983(11) .
N7 O7 1.290(16) .
N7 Ni4 2.043(12) .
N8 Ni4 2.026(11) .
N9 C48 1.348(17) 3_675
N9 Ni3 1.955(11) .
N10 O10 1.365(14) .
N10 Ni3 2.074(12) 3_675
O2 Tb1 2.279(12) .
O3 Tb1 2.352(12) .
O4 Ni2 1.990(9) .
O4 Ni1 2.244(10) .
O5 Ni3 2.006(9) 3_675
O6 Ni4 2.038(9) .
O6 Ni1 2.082(8) .
O7 Tb1 2.372(13) .
O8 Ni2 2.001(8) .
O8 Ni3 2.087(8) .
O8 Ni4 2.388(10) .
O9 Ni4 2.062(9) .
O9 Ni3 2.261(9) .
O10 Ni3 2.054(9) .
O10 Ni2 2.104(9) .
O11 Ni1 2.049(10) .
O11 Ni4 2.058(8) .
O11 Tb1 2.418(9) .
O12 Tb1 2.385(12) .
O13 Tb1 2.425(13) .
O14 Ni1 2.065(9) .
Ni3 O5 2.006(9) 3_675
Ni3 N10 2.074(12) 3_675
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 N2 4(2) . .
N1 C1 C2 C3 -176.0(18) . .
N2 C2 C3 C4 -1(3) . .
C1 C2 C3 C4 178.6(19) . .
C2 C3 C4 C5 2(4) . .
C3 C4 C5 C6 178(2) . .
C3 C4 C5 C10 -2(3) . .
C4 C5 C6 C7 178(2) . .
C10 C5 C6 C7 -2(3) . .
C5 C6 C7 C8 -1(3) . .
C6 C7 C8 C9 2(3) . .
C7 C8 C9 O2 177.2(17) . .
C7 C8 C9 C10 -1(3) . .
C4 C5 C10 N2 1(3) . .
C6 C5 C10 N2 -179.2(17) . .
C4 C5 C10 C9 -177.0(17) . .
C6 C5 C10 C9 3(3) . .
O2 C9 C10 N2 2(2) . .
C8 C9 C10 N2 -179.7(16) . .
O2 C9 C10 C5 179.9(15) . .
C8 C9 C10 C5 -2(2) . .
N3 C11 C12 N4 2(2) . .
N3 C11 C12 C13 -179.1(17) . .
N4 C12 C13 C14 -2(3) . .
C11 C12 C13 C14 178.3(16) . .
C12 C13 C14 C15 2(3) . .
C13 C14 C15 C20 -1(2) . .
C13 C14 C15 C16 -177.5(15) . .
C20 C15 C16 C17 0(2) . .
C14 C15 C16 C17 176.6(14) . .
C15 C16 C17 C18 -1(2) . .
C16 C17 C18 C19 1(2) . .
C17 C18 C19 O4 179.6(12) . .
C17 C18 C19 C20 -0.6(19) . .
C14 C15 C20 N4 1(2) . .
C16 C15 C20 N4 177.8(13) . .
C14 C15 C20 C19 -176.5(14) . .
C16 C15 C20 C19 0(2) . .
O4 C19 C20 N4 2.2(19) . .
C18 C19 C20 N4 -177.7(12) . .
O4 C19 C20 C15 179.8(12) . .
C18 C19 C20 C15 0(2) . .
N5 C21 C22 N6 3.2(18) . .
N5 C21 C22 C23 -174.3(13) . .
N6 C22 C23 C24 -2(2) . .
C21 C22 C23 C24 175.7(13) . .
C22 C23 C24 C25 0(2) . .
C23 C24 C25 C26 -178.0(15) . .
C23 C24 C25 C30 2(2) . .
C24 C25 C26 C27 -178.9(15) . .
C30 C25 C26 C27 2(2) . .
C25 C26 C27 C28 1(2) . .
C26 C27 C28 C29 -3(2) . .
C27 C28 C29 O6 -176.5(13) . .
C27 C28 C29 C30 2(2) . .
O6 C29 C30 N6 -0.8(18) . .
C28 C29 C30 N6 -179.1(12) . .
O6 C29 C30 C25 179.2(12) . .
C28 C29 C30 C25 1(2) . .
C24 C25 C30 N6 -2.1(19) . .
C26 C25 C30 N6 177.5(12) . .
C24 C25 C30 C29 177.9(13) . .
C26 C25 C30 C29 -3(2) . .
N7 C31 C32 N8 -4.3(19) . .
N7 C31 C32 C33 176.8(14) . .
N8 C32 C33 C34 0(2) . .
C31 C32 C33 C34 178.4(14) . .
C32 C33 C34 C35 -2(2) . .
C33 C34 C35 C36 179.4(15) . .
C33 C34 C35 C40 2(2) . .
C34 C35 C36 C37 -178.9(14) . .
C40 C35 C36 C37 -2(2) . .
C35 C36 C37 C38 1(2) . .
C36 C37 C38 C39 0(2) . .
C37 C38 C39 O8 177.6(12) . .
C37 C38 C39 C40 0.1(19) . .
O8 C39 C40 N8 1.7(17) . .
C38 C39 C40 N8 179.4(12) . .
O8 C39 C40 C35 -179.0(11) . .
C38 C39 C40 C35 -1.3(18) . .
C34 C35 C40 N8 -1.1(18) . .
C36 C35 C40 N8 -178.4(12) . .
C34 C35 C40 C39 179.6(12) . .
C36 C35 C40 C39 2.3(18) . .
O9 C41 C42 C43 -179.3(13) . .
C46 C41 C42 C43 0(2) . .
C41 C42 C43 C44 1(2) . .
C42 C43 C44 C45 -1(2) . .
C43 C44 C45 C50 -177.6(15) . 3_675
C43 C44 C45 C46 1(2) . .
C44 C45 C46 N9 -177.2(13) . .
C50 C45 C46 N9 1(2) 3_675 .
C44 C45 C46 C41 0(2) . .
C50 C45 C46 C41 178.2(12) 3_675 .
O9 C41 C46 N9 -3.6(17) . .
C42 C41 C46 N9 177.2(12) . .
O9 C41 C46 C45 179.2(12) . .
C42 C41 C46 C45 0(2) . .
N10 C47 C48 N9 2.7(16) . 3_675
N10 C47 C48 C49 -171.4(12) . .
N9 C48 C49 C50 0.6(19) 3_675 .
C47 C48 C49 C50 174.3(13) . .
C48 C49 C50 C45 3(2) . 3_675
C2 C1 N1 O1 -179.4(14) . .
C2 C1 N1 Tb1 -1(2) . .
C3 C2 N2 C10 0(3) . .
C1 C2 N2 C10 -179.8(16) . .
C3 C2 N2 Tb1 174.4(14) . .
C1 C2 N2 Tb1 -6(2) . .
C5 C10 N2 C2 0(3) . .
C9 C10 N2 C2 177.8(15) . .
C5 C10 N2 Tb1 -174.5(12) . .
C9 C10 N2 Tb1 3.0(19) . .
C12 C11 N3 O3 178.9(13) . .
C12 C11 N3 Ni1 -0.2(19) . .
C15 C20 N4 C12 -2(2) . .
C19 C20 N4 C12 175.9(13) . .
C15 C20 N4 Ni1 -177.6(10) . .
C19 C20 N4 Ni1 0.1(17) . .
C13 C12 N4 C20 2(2) . .
C11 C12 N4 C20 -178.2(13) . .
C13 C12 N4 Ni1 178.3(13) . .
C11 C12 N4 Ni1 -2.3(17) . .
C22 C21 N5 O5 -178.1(10) . .
C22 C21 N5 Ni2 -2.6(15) . .
C23 C22 N6 C30 1.1(19) . .
C21 C22 N6 C30 -176.5(11) . .
C23 C22 N6 Ni2 175.5(10) . .
C21 C22 N6 Ni2 -2.1(14) . .
C29 C30 N6 C22 -179.1(12) . .
C25 C30 N6 C22 0.9(18) . .
C29 C30 N6 Ni2 6.9(16) . .
C25 C30 N6 Ni2 -173.1(10) . .
C32 C31 N7 O7 173.7(13) . .
C32 C31 N7 Ni4 0.1(16) . .
C33 C32 N8 C40 2(2) . .
C31 C32 N8 C40 -177.2(12) . .
C33 C32 N8 Ni4 -174.6(11) . .
C31 C32 N8 Ni4 6.5(16) . .
C39 C40 N8 C32 178.4(12) . .
C35 C40 N8 C32 -0.9(19) . .
C39 C40 N8 Ni4 -5.5(16) . .
C35 C40 N8 Ni4 175.2(9) . .
C45 C46 N9 C48 -4.4(19) . 3_675
C41 C46 N9 C48 178.3(11) . 3_675
C45 C46 N9 Ni3 177.1(10) . .
C41 C46 N9 Ni3 -0.2(16) . .
C48 C47 N10 O10 164.9(10) . .
C48 C47 N10 Ni3 -6.5(14) . 3_675
C8 C9 O2 Tb1 174.6(14) . .
C10 C9 O2 Tb1 -7.5(19) . .
C11 N3 O3 Tb1 168.9(11) . .
Ni1 N3 O3 Tb1 -12.2(16) . .
C18 C19 O4 Ni2 64.9(16) . .
C20 C19 O4 Ni2 -114.9(12) . .
C18 C19 O4 Ni1 176.8(11) . .
C20 C19 O4 Ni1 -3.0(14) . .
C21 N5 O5 Ni3 -174.4(9) . 3_675
Ni2 N5 O5 Ni3 11.0(15) . 3_675
C28 C29 O6 Ni4 -78.0(17) . .
C30 C29 O6 Ni4 103.8(13) . .
C28 C29 O6 Ni1 75.9(15) . .
C30 C29 O6 Ni1 -102.2(12) . .
C31 N7 O7 Tb1 177.1(10) . .
Ni4 N7 O7 Tb1 -10.2(17) . .
C38 C39 O8 Ni2 -69.5(15) . .
C40 C39 O8 Ni2 108.1(12) . .
C38 C39 O8 Ni3 77.1(15) . .
C40 C39 O8 Ni3 -105.3(12) . .
C38 C39 O8 Ni4 -175.6(10) . .
C40 C39 O8 Ni4 2.0(13) . .
C42 C41 O9 Ni4 75.0(16) . .
C46 C41 O9 Ni4 -104.1(12) . .
C42 C41 O9 Ni3 -175.9(12) . .
C46 C41 O9 Ni3 4.9(14) . .
C47 N10 O10 Ni3 160.5(9) . .
Ni3 N10 O10 Ni3 -29.6(12) 3_675 .
C47 N10 O10 Ni2 -91.8(10) . .
Ni3 N10 O10 Ni2 78.1(8) 3_675 .
C20 N4 Ni1 O11 145(2) . .
C12 N4 Ni1 O11 -31(3) . .
C20 N4 Ni1 N3 177.7(12) . .
C12 N4 Ni1 N3 1.8(11) . .
C20 N4 Ni1 O14 -89.2(11) . .
C12 N4 Ni1 O14 94.9(11) . .
C20 N4 Ni1 O6 79.6(11) . .
C12 N4 Ni1 O6 -96.3(11) . .
C20 N4 Ni1 O4 -1.3(10) . .
C12 N4 Ni1 O4 -177.2(12) . .
Ni4 O11 Ni1 N4 -69(2) . .
Tb1 O11 Ni1 N4 51(2) . .
Ni4 O11 Ni1 N3 -100.7(5) . .
Tb1 O11 Ni1 N3 19.4(5) . .
Ni4 O11 Ni1 O14 164.7(4) . .
Tb1 O11 Ni1 O14 -75.3(4) . .
Ni4 O11 Ni1 O6 -1.6(4) . .
Tb1 O11 Ni1 O6 118.5(4) . .
Ni4 O11 Ni1 O4 75.6(4) . .
Tb1 O11 Ni1 O4 -164.4(3) . .
C11 N3 Ni1 N4 -0.8(12) . .
O3 N3 Ni1 N4 -179.7(13) . .
C11 N3 Ni1 O11 173.6(12) . .
O3 N3 Ni1 O11 -5.4(12) . .
C11 N3 Ni1 O14 -98.7(12) . .
O3 N3 Ni1 O14 82.3(12) . .
C11 N3 Ni1 O6 95.7(12) . .
O3 N3 Ni1 O6 -83.3(12) . .
C11 N3 Ni1 O4 1.6(19) . .
O3 N3 Ni1 O4 -177.4(9) . .
C52 O14 Ni1 N4 8.2(13) . .
C52 O14 Ni1 O11 179.7(12) . .
C52 O14 Ni1 N3 87.1(12) . .
C52 O14 Ni1 O6 -138.2(14) . .
C52 O14 Ni1 O4 -67.8(12) . .
C29 O6 Ni1 N4 10.7(11) . .
Ni4 O6 Ni1 N4 171.8(5) . .
C29 O6 Ni1 O11 -159.5(10) . .
Ni4 O6 Ni1 O11 1.6(4) . .
C29 O6 Ni1 N3 -68.8(11) . .
Ni4 O6 Ni1 N3 92.3(5) . .
C29 O6 Ni1 O14 157.1(12) . .
Ni4 O6 Ni1 O14 -41.8(13) . .
C29 O6 Ni1 O4 85.6(10) . .
Ni4 O6 Ni1 O4 -113.3(4) . .
C19 O4 Ni1 N4 2.3(8) . .
Ni2 O4 Ni1 N4 130.4(5) . .
C19 O4 Ni1 O11 -171.4(8) . .
Ni2 O4 Ni1 O11 -43.4(4) . .
C19 O4 Ni1 N3 -0.1(15) . .
Ni2 O4 Ni1 N3 128.0(10) . .
C19 O4 Ni1 O14 101.3(8) . .
Ni2 O4 Ni1 O14 -130.7(4) . .
C19 O4 Ni1 O6 -97.9(8) . .
Ni2 O4 Ni1 O6 30.2(3) . .
C22 N6 Ni2 O4 -103.1(9) . .
C30 N6 Ni2 O4 71.2(10) . .
C22 N6 Ni2 O8 100.6(9) . .
C30 N6 Ni2 O8 -85.0(10) . .
C22 N6 Ni2 N5 0.6(9) . .
C30 N6 Ni2 N5 174.9(10) . .
C22 N6 Ni2 O10 135(3) . .
C30 N6 Ni2 O10 -51(4) . .
C19 O4 Ni2 N6 21.8(11) . .
Ni1 O4 Ni2 N6 -97.3(4) . .
C19 O4 Ni2 O8 141.7(10) . .
Ni1 O4 Ni2 O8 22.6(9) . .
C19 O4 Ni2 N5 -58.7(11) . .
Ni1 O4 Ni2 N5 -177.8(4) . .
C19 O4 Ni2 O10 -163.6(10) . .
Ni1 O4 Ni2 O10 77.3(4) . .
C39 O8 Ni2 N6 -17.1(11) . .
Ni3 O8 Ni2 N6 -170.3(4) . .
Ni4 O8 Ni2 N6 97.3(4) . .
C39 O8 Ni2 O4 -136.6(11) . .
Ni3 O8 Ni2 O4 70.2(9) . .
Ni4 O8 Ni2 O4 -22.3(9) . .
C39 O8 Ni2 N5 63.5(11) . .
Ni3 O8 Ni2 N5 -89.7(5) . .
Ni4 O8 Ni2 N5 177.9(4) . .
C39 O8 Ni2 O10 166.6(11) . .
Ni3 O8 Ni2 O10 13.4(4) . .
Ni4 O8 Ni2 O10 -79.1(3) . .
C21 N5 Ni2 N6 1.2(9) . .
O5 N5 Ni2 N6 176.0(11) . .
C21 N5 Ni2 O4 94.8(10) . .
O5 N5 Ni2 O4 -90.4(10) . .
C21 N5 Ni2 O8 -94.6(10) . .
O5 N5 Ni2 O8 80.2(10) . .
C21 N5 Ni2 O10 -174.0(9) . .
O5 N5 Ni2 O10 0.8(11) . .
N10 O10 Ni2 N6 -170(3) . .
Ni3 O10 Ni2 N6 -48(4) . .
N10 O10 Ni2 O4 67.4(7) . .
Ni3 O10 Ni2 O4 -170.8(4) . .
N10 O10 Ni2 O8 -135.3(7) . .
Ni3 O10 Ni2 O8 -13.5(4) . .
N10 O10 Ni2 N5 -36.9(8) . .
Ni3 O10 Ni2 N5 84.9(4) . .
C46 N9 Ni3 O5 -83.4(10) . 3_675
C48 N9 Ni3 O5 98.0(9) 3_675 3_675
C46 N9 Ni3 O10 67(3) . .
C48 N9 Ni3 O10 -112(2) 3_675 .
C46 N9 Ni3 N10 -176.7(11) . 3_675
C48 N9 Ni3 N10 4.7(9) 3_675 3_675
C46 N9 Ni3 O8 83.8(10) . .
C48 N9 Ni3 O8 -94.7(9) 3_675 .
C46 N9 Ni3 O9 2.1(9) . .
C48 N9 Ni3 O9 -176.4(10) 3_675 .
N10 O10 Ni3 N9 137(2) . .
Ni2 O10 Ni3 N9 30(2) . .
N10 O10 Ni3 O5 -71.9(8) . 3_675
Ni2 O10 Ni3 O5 -178.9(4) . 3_675
N10 O10 Ni3 N10 23.7(10) . 3_675
Ni2 O10 Ni3 N10 -83.3(4) . 3_675
N10 O10 Ni3 O8 119.9(8) . .
Ni2 O10 Ni3 O8 12.9(4) . .
N10 O10 Ni3 O9 -159.8(8) . .
Ni2 O10 Ni3 O9 93.2(4) . .
C39 O8 Ni3 N9 17.8(12) . .
Ni2 O8 Ni3 N9 169.6(5) . .
Ni4 O8 Ni3 N9 -97.4(4) . .
C39 O8 Ni3 O5 150.8(13) . 3_675
Ni2 O8 Ni3 O5 -57.4(14) . 3_675
Ni4 O8 Ni3 O5 35.6(14) . 3_675
C39 O8 Ni3 O10 -165.6(12) . .
Ni2 O8 Ni3 O10 -13.7(4) . .
Ni4 O8 Ni3 O10 79.2(3) . .
C39 O8 Ni3 N10 -60.4(12) . 3_675
Ni2 O8 Ni3 N10 91.5(5) . 3_675
Ni4 O8 Ni3 N10 -175.6(4) . 3_675
C39 O8 Ni3 O9 94.0(11) . .
Ni2 O8 Ni3 O9 -114.2(4) . .
Ni4 O8 Ni3 O9 -21.2(3) . .
C41 O9 Ni3 N9 -3.8(8) . .
Ni4 O9 Ni3 N9 119.6(4) . .
C41 O9 Ni3 O5 95.9(8) . 3_675
Ni4 O9 Ni3 O5 -140.6(4) . 3_675
C41 O9 Ni3 O10 -173.3(8) . .
Ni4 O9 Ni3 O10 -49.9(4) . .
C41 O9 Ni3 N10 -1.2(13) . 3_675
Ni4 O9 Ni3 N10 122.3(8) . 3_675
C41 O9 Ni3 O8 -98.5(8) . .
Ni4 O9 Ni3 O8 24.9(3) . .
C32 N8 Ni4 O6 101.0(10) . .
C40 N8 Ni4 O6 -75.2(10) . .
C32 N8 Ni4 N7 -5.0(10) . .
C40 N8 Ni4 N7 178.7(11) . .
C32 N8 Ni4 O11 49(3) . .
C40 N8 Ni4 O11 -127(3) . .
C32 N8 Ni4 O9 -102.3(10) . .
C40 N8 Ni4 O9 81.4(10) . .
C32 N8 Ni4 O8 -178.9(10) . .
C40 N8 Ni4 O8 4.8(9) . .
C29 O6 Ni4 N8 -17.0(13) . .
Ni1 O6 Ni4 N8 -174.4(5) . .
C29 O6 Ni4 N7 63.6(13) . .
Ni1 O6 Ni4 N7 -93.8(5) . .
C29 O6 Ni4 O11 155.8(13) . .
Ni1 O6 Ni4 O11 -1.6(4) . .
C29 O6 Ni4 O9 -141.4(12) . .
Ni1 O6 Ni4 O9 61.2(9) . .
C29 O6 Ni4 O8 -89.9(12) . .
Ni1 O6 Ni4 O8 112.7(4) . .
O7 N7 Ni4 N8 -170.2(14) . .
C31 N7 Ni4 N8 2.5(10) . .
O7 N7 Ni4 O6 96.5(13) . .
C31 N7 Ni4 O6 -90.8(11) . .
O7 N7 Ni4 O11 17.0(14) . .
C31 N7 Ni4 O11 -170.3(11) . .
O7 N7 Ni4 O9 -71.9(13) . .
C31 N7 Ni4 O9 100.9(11) . .
O7 N7 Ni4 O8 -157.4(11) . .
C31 N7 Ni4 O8 15.3(17) . .
Ni1 O11 Ni4 N8 55(3) . .
Tb1 O11 Ni4 N8 -67(3) . .
Ni1 O11 Ni4 O6 1.6(4) . .
Tb1 O11 Ni4 O6 -120.6(5) . .
Ni1 O11 Ni4 N7 107.8(5) . .
Tb1 O11 Ni4 N7 -14.4(5) . .
Ni1 O11 Ni4 O9 -153.5(4) . .
Tb1 O11 Ni4 O9 84.3(4) . .
Ni1 O11 Ni4 O8 -75.0(4) . .
Tb1 O11 Ni4 O8 162.8(3) . .
C41 O9 Ni4 N8 22.9(10) . .
Ni3 O9 Ni4 N8 -93.5(4) . .
C41 O9 Ni4 O6 146.5(9) . .
Ni3 O9 Ni4 O6 30.1(9) . .
C41 O9 Ni4 N7 -57.6(10) . .
Ni3 O9 Ni4 N7 -174.0(4) . .
C41 O9 Ni4 O11 -152.8(10) . .
Ni3 O9 Ni4 O11 90.8(4) . .
C41 O9 Ni4 O8 94.6(10) . .
Ni3 O9 Ni4 O8 -21.8(3) . .
C39 O8 Ni4 N8 -3.5(7) . .
Ni2 O8 Ni4 N8 -130.0(4) . .
Ni3 O8 Ni4 N8 126.9(4) . .
C39 O8 Ni4 O6 95.3(7) . .
Ni2 O8 Ni4 O6 -31.2(3) . .
Ni3 O8 Ni4 O6 -134.4(3) . .
C39 O8 Ni4 N7 -16.6(13) . .
Ni2 O8 Ni4 N7 -143.1(8) . .
Ni3 O8 Ni4 N7 113.8(9) . .
C39 O8 Ni4 O11 169.4(7) . .
Ni2 O8 Ni4 O11 42.9(4) . .
Ni3 O8 Ni4 O11 -60.2(4) . .
C39 O8 Ni4 O9 -106.8(8) . .
Ni2 O8 Ni4 O9 126.7(4) . .
Ni3 O8 Ni4 O9 23.6(3) . .
C9 O2 Tb1 O3 -128.4(13) . .
C9 O2 Tb1 O7 -177.8(15) . .
C9 O2 Tb1 O12 80.9(13) . .
C9 O2 Tb1 O11 149.5(13) . .
C9 O2 Tb1 O13 -60.6(13) . .
C9 O2 Tb1 N2 6.7(12) . .
C9 O2 Tb1 N1 10.0(14) . .
N3 O3 Tb1 O2 -60.7(11) . .
N3 O3 Tb1 O7 106.2(11) . .
N3 O3 Tb1 O12 33.1(16) . .
N3 O3 Tb1 O11 19.8(10) . .
N3 O3 Tb1 O13 -162.7(12) . .
N3 O3 Tb1 N2 -118.4(11) . .
N3 O3 Tb1 N1 160.0(10) . .
N7 O7 Tb1 O2 -34(2) . .
N7 O7 Tb1 O3 -83.8(11) . .
N7 O7 Tb1 O12 68.3(11) . .
N7 O7 Tb1 O11 -1.5(11) . .
N7 O7 Tb1 O13 -152.6(12) . .
N7 O7 Tb1 N2 140.9(10) . .
N7 O7 Tb1 N1 139.7(12) . .
C53 O12 Tb1 O2 -84.3(18) . .
C53 O12 Tb1 O3 -176.3(16) . .
C53 O12 Tb1 O7 112.5(18) . .
C53 O12 Tb1 O11 -162.3(19) . .
C53 O12 Tb1 O13 26(2) . .
C53 O12 Tb1 N2 -18.5(18) . .
C53 O12 Tb1 N1 45.3(18) . .
Ni1 O11 Tb1 O2 66.7(4) . .
Ni4 O11 Tb1 O2 -178.4(5) . .
Ni1 O11 Tb1 O3 -22.0(5) . .
Ni4 O11 Tb1 O3 93.0(5) . .
Ni1 O11 Tb1 O7 -104.1(5) . .
Ni4 O11 Tb1 O7 10.8(5) . .
Ni1 O11 Tb1 O12 164.9(5) . .
Ni4 O11 Tb1 O12 -80.2(5) . .
Ni1 O11 Tb1 O13 -26.7(9) . .
Ni4 O11 Tb1 O13 88.3(8) . .
Ni1 O11 Tb1 N2 114.7(6) . .
Ni4 O11 Tb1 N2 -130.4(6) . .
Ni1 O11 Tb1 N1 -157.5(5) . .
Ni4 O11 Tb1 N1 -42.6(7) . .
C54 O13 Tb1 O2 4.3(13) . .
C54 O13 Tb1 O3 87.2(13) . .
C54 O13 Tb1 O7 169.0(13) . .
C54 O13 Tb1 O12 -104.5(14) . .
C54 O13 Tb1 O11 92.2(14) . .
C54 O13 Tb1 N2 -58.5(13) . .
C54 O13 Tb1 N1 -123.8(14) . .
C2 N2 Tb1 O2 -179.2(15) . .
C10 N2 Tb1 O2 -4.7(11) . .
C2 N2 Tb1 O3 -113.2(14) . .
C10 N2 Tb1 O3 61.2(13) . .
C2 N2 Tb1 O7 2.5(16) . .
C10 N2 Tb1 O7 177.0(10) . .
C2 N2 Tb1 O12 80.6(14) . .
C10 N2 Tb1 O12 -104.9(12) . .
C2 N2 Tb1 O11 128.3(13) . .
C10 N2 Tb1 O11 -57.2(13) . .
C2 N2 Tb1 O13 -70.4(14) . .
C10 N2 Tb1 O13 104.0(12) . .
C2 N2 Tb1 N1 3.7(13) . .
C10 N2 Tb1 N1 178.2(13) . .
C1 N1 Tb1 O2 -4.7(16) . .
O1 N1 Tb1 O2 173.8(9) . .
C1 N1 Tb1 O3 118.4(14) . .
O1 N1 Tb1 O3 -63.1(12) . .
C1 N1 Tb1 O7 177.8(15) . .
O1 N1 Tb1 O7 -3.8(10) . .
C1 N1 Tb1 O12 -85.8(14) . .
O1 N1 Tb1 O12 92.7(11) . .
C1 N1 Tb1 O11 -122.6(13) . .
O1 N1 Tb1 O11 55.9(12) . .
C1 N1 Tb1 O13 81.1(14) . .
O1 N1 Tb1 O13 -100.5(11) . .
C1 N1 Tb1 N2 -1.2(13) . .
O1 N1 Tb1 N2 177.2(12) . .
