#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:39:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180048 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/42/7034258.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_7034258
loop_
_publ_author_name
'Oyarzabal, Itziar'
'Ruiz, José'
'Mota, Antonio J.'
'Rodríguez-Diéguez, Antonio'
'Seco, José M'
'Colacio, Enrique'
_publ_section_title
;
 An experimental and theoretical magneto-structural study of polynuclear
 Ni(II) complexes assembled from a versatile bis(salicylaldehyde)diamine
 polytopic ligand.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6825
_journal_page_last               6838
_journal_paper_doi               10.1039/c5dt00356c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C45 H54 Br4 N10 Ni4 O15'
_chemical_formula_weight         1529.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                106.726(3)
_cell_angle_beta                 95.185(3)
_cell_angle_gamma                93.111(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3880(4)
_cell_length_b                   14.4846(5)
_cell_length_c                   14.9568(5)
_cell_measurement_reflns_used    5166
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2561
_cell_measurement_theta_min      1.4703
_cell_volume                     2756.53(16)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17673
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    4.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         9673
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0496
_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)+(0.0635P)²+1.7423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                7112
_reflns_number_total             9673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00356c2.cif
_cod_data_source_block           Compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 7034253--7034258.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7034258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ni1 Ni 0.52048(5) 0.34507(5) 0.34965(5) 0.01984(18) Uani 1 1 d .
Ni2 Ni 0.38335(5) 0.47610(5) 0.46852(5) 0.01905(17) Uani 1 1 d .
Ni3 Ni 1.01393(5) 0.15102(5) -0.07309(5) 0.02429(19) Uani 1 1 d .
Ni4 Ni 1.09610(5) 0.05455(5) 0.06966(5) 0.02288(18) Uani 1 1 d .
Br1A Br 0.23997(5) 0.00217(5) 0.55415(5) 0.03810(18) Uani 1 1 d .
Br2A Br 1.00021(4) 0.15863(5) 0.43573(5) 0.03806(18) Uani 1 1 d .
Br1D Br 1.00797(5) 0.54716(5) 0.37592(5) 0.0451(2) Uani 1 1 d .
Br2D Br 0.52358(5) 0.14326(6) -0.33885(6) 0.0490(2) Uani 1 1 d .
C1A C 0.2380(4) 0.3596(4) 0.5376(4) 0.0259(13) Uani 1 1 d .
H1A H 0.1820 0.3566 0.5694 0.031 Uiso 1 1 calc R
C2A C 0.2883(4) 0.2732(4) 0.5124(4) 0.0229(13) Uani 1 1 d .
C3A C 0.3748(4) 0.2636(4) 0.4620(4) 0.0201(12) Uani 1 1 d .
C4A C 0.4169(4) 0.1727(4) 0.4389(4) 0.0223(13) Uani 1 1 d .
C5A C 0.3741(4) 0.0974(4) 0.4655(4) 0.0277(14) Uani 1 1 d .
H5A H 0.4008 0.0377 0.4487 0.033 Uiso 1 1 calc R
C6A C 0.2914(4) 0.1092(4) 0.5173(4) 0.0250(13) Uani 1 1 d .
C7A C 0.2501(4) 0.1941(5) 0.5413(4) 0.0275(14) Uani 1 1 d .
H7A H 0.1961 0.2012 0.5770 0.033 Uiso 1 1 calc R
C8A C 0.5114(4) 0.1573(4) 0.3905(4) 0.0277(14) Uani 1 1 d .
H8A1 H 0.5686 0.1902 0.4348 0.033 Uiso 1 1 calc R
H8A2 H 0.5209 0.0887 0.3714 0.033 Uiso 1 1 calc R
C9A C 0.4185(4) 0.1506(5) 0.2397(4) 0.0354(16) Uani 1 1 d .
H9A1 H 0.4227 0.1671 0.1824 0.053 Uiso 1 1 calc R
H9A2 H 0.3598 0.1754 0.2674 0.053 Uiso 1 1 calc R
H9A3 H 0.4140 0.0815 0.2266 0.053 Uiso 1 1 calc R
C10A C 0.6002(5) 0.1637(4) 0.2580(5) 0.0333(15) Uani 1 1 d .
H10A H 0.5877 0.0979 0.2170 0.040 Uiso 1 1 calc R
H10B H 0.6564 0.1659 0.3045 0.040 Uiso 1 1 calc R
C11A C 0.6251(4) 0.2314(4) 0.2014(4) 0.0312(15) Uani 1 1 d .
H11A H 0.6891 0.2171 0.1771 0.037 Uiso 1 1 calc R
H11B H 0.5741 0.2200 0.1483 0.037 Uiso 1 1 calc R
C12A C 0.6144(5) 0.3912(5) 0.1889(4) 0.0383(17) Uani 1 1 d .
H12A H 0.6659 0.3811 0.1473 0.057 Uiso 1 1 calc R
H12B H 0.6168 0.4587 0.2229 0.057 Uiso 1 1 calc R
H12C H 0.5497 0.3709 0.1531 0.057 Uiso 1 1 calc R
C13A C 0.7339(4) 0.3665(4) 0.3079(4) 0.0240(13) Uani 1 1 d .
H13A H 0.7371 0.4360 0.3366 0.029 Uiso 1 1 calc R
H13B H 0.7823 0.3544 0.2622 0.029 Uiso 1 1 calc R
C14A C 0.7664(4) 0.3208(4) 0.3828(4) 0.0250(13) Uani 1 1 d .
C15A C 0.7147(4) 0.3351(4) 0.4640(4) 0.0208(12) Uani 1 1 d .
C16A C 0.7538(4) 0.3008(4) 0.5386(4) 0.0253(13) Uani 1 1 d .
C17A C 0.8403(4) 0.2490(4) 0.5289(4) 0.0287(14) Uani 1 1 d .
H17A H 0.8667 0.2271 0.5781 0.034 Uiso 1 1 calc R
C18A C 0.8853(4) 0.2308(4) 0.4487(4) 0.0274(14) Uani 1 1 d .
C19A C 0.8506(4) 0.2689(4) 0.3755(4) 0.0255(13) Uani 1 1 d .
H19A H 0.8845 0.2590 0.3224 0.031 Uiso 1 1 calc R
C20A C 0.7108(5) 0.3241(5) 0.6267(5) 0.0332(15) Uani 1 1 d .
H20A H 0.6485 0.3497 0.6283 0.040 Uiso 1 1 calc R
N1A N 0.5092(3) 0.1933(3) 0.3056(3) 0.0223(11) Uani 1 1 d .
N2A N 0.6311(4) 0.3338(4) 0.2566(3) 0.0255(11) Uani 1 1 d .
O1A O 0.2583(3) 0.4377(3) 0.5232(3) 0.0265(9) Uani 1 1 d .
O2A O 0.4141(3) 0.3363(3) 0.4370(3) 0.0209(8) Uani 1 1 d .
O3A O 0.6294(3) 0.3781(3) 0.4680(3) 0.0222(9) Uani 1 1 d .
O4A O 0.7504(3) 0.3127(4) 0.6996(3) 0.0440(12) Uani 1 1 d .
C1B C 0.2698(5) 0.4097(5) 0.1762(4) 0.0367(16) Uani 1 1 d .
H1B1 H 0.3084 0.4434 0.1424 0.055 Uiso 1 1 calc R
H1B2 H 0.2109 0.4427 0.1930 0.055 Uiso 1 1 calc R
H1B3 H 0.2500 0.3449 0.1372 0.055 Uiso 1 1 calc R
C2B C 0.3324(4) 0.4067(4) 0.2635(4) 0.0243(13) Uani 1 1 d .
O1B O 0.4063(3) 0.3556(3) 0.2522(3) 0.0269(9) Uani 1 1 d .
O2B O 0.3066(3) 0.4562(3) 0.3418(3) 0.0235(9) Uani 1 1 d .
N1C N 0.5185(3) 0.4960(3) 0.4090(3) 0.0181(9) Uani 1 1 d U
N2C N 0.5218(4) 0.5534(4) 0.3606(4) 0.0305(12) Uani 1 1 d U
N3C N 0.5259(5) 0.6051(5) 0.3158(4) 0.0523(16) Uani 1 1 d .
C1D C 1.1340(4) 0.2003(4) 0.2550(4) 0.0244(13) Uani 1 1 d .
H1D H 1.1696 0.2209 0.3146 0.029 Uiso 1 1 calc R
C2D C 1.0741(4) 0.2692(4) 0.2301(4) 0.0233(13) Uani 1 1 d .
C3D C 1.0223(4) 0.2534(4) 0.1376(4) 0.0244(13) Uani 1 1 d .
C4D C 0.9646(4) 0.3291(4) 0.1213(4) 0.0257(13) Uani 1 1 d .
C5D C 0.9612(4) 0.4134(4) 0.1925(5) 0.0322(15) Uani 1 1 d .
H5D H 0.9237 0.4618 0.1810 0.039 Uiso 1 1 calc R
C6D C 1.0127(4) 0.4281(4) 0.2818(4) 0.0297(14) Uani 1 1 d .
C7D C 1.0699(4) 0.3584(4) 0.3009(4) 0.0303(14) Uani 1 1 d .
H7D H 1.1057 0.3697 0.3598 0.036 Uiso 1 1 calc R
C8D C 0.9084(4) 0.3157(5) 0.0271(4) 0.0332(15) Uani 1 1 d .
H8D1 H 0.8757 0.3739 0.0276 0.040 Uiso 1 1 calc R
H8D2 H 0.8564 0.2629 0.0147 0.040 Uiso 1 1 calc R
C9D C 1.0637(4) 0.3676(4) -0.0258(5) 0.0334(15) Uani 1 1 d .
H9D1 H 1.1032 0.3573 -0.0777 0.050 Uiso 1 1 calc R
H9D2 H 1.1043 0.3616 0.0283 0.050 Uiso 1 1 calc R
H9D3 H 1.0406 0.4313 -0.0120 0.050 Uiso 1 1 calc R
C10D C 0.9173(5) 0.2975(5) -0.1386(4) 0.0354(16) Uani 1 1 d .
H10C H 0.9137 0.3640 -0.1392 0.043 Uiso 1 1 calc R
H10D H 0.8492 0.2685 -0.1432 0.043 Uiso 1 1 calc R
C11D C 0.9701(5) 0.2418(5) -0.2208(4) 0.0365(16) Uani 1 1 d .
H11C H 0.9284 0.2364 -0.2789 0.044 Uiso 1 1 calc R
H11D H 1.0330 0.2780 -0.2215 0.044 Uiso 1 1 calc R
C12D C 1.0788(5) 0.1125(5) -0.2679(4) 0.0365(16) Uani 1 1 d .
H12D H 1.0668 0.1173 -0.3307 0.055 Uiso 1 1 calc R
H12E H 1.0889 0.0468 -0.2704 0.055 Uiso 1 1 calc R
H12F H 1.1377 0.1536 -0.2359 0.055 Uiso 1 1 calc R
C13D C 0.9041(5) 0.0715(5) -0.2666(4) 0.0332(15) Uani 1 1 d .
H13C H 0.8972 0.0692 -0.3323 0.040 Uiso 1 1 calc R
H13D H 0.9205 0.0081 -0.2634 0.040 Uiso 1 1 calc R
C14D C 0.8042(4) 0.0904(4) -0.2302(4) 0.0284(14) Uani 1 1 d .
C15D C 0.7905(4) 0.0884(4) -0.1384(4) 0.0248(13) Uani 1 1 d .
C16D C 0.6931(4) 0.0978(4) -0.1101(4) 0.0289(14) Uani 1 1 d .
C17D C 0.6137(4) 0.1127(5) -0.1705(5) 0.0339(16) Uani 1 1 d .
H17D H 0.5495 0.1179 -0.1515 0.041 Uiso 1 1 calc R
C18D C 0.6297(5) 0.1199(5) -0.2576(5) 0.0360(16) Uani 1 1 d .
C19D C 0.7250(5) 0.1068(5) -0.2883(5) 0.0344(15) Uani 1 1 d .
H19D H 0.7353 0.1091 -0.3483 0.041 Uiso 1 1 calc R
C20D C 0.6716(5) 0.0885(5) -0.0187(5) 0.0387(17) Uani 1 1 d .
H20D H 0.7254 0.0846 0.0236 0.046 Uiso 1 1 calc R
N1D N 0.9756(4) 0.2942(4) -0.0503(3) 0.0288(12) Uani 1 1 d .
N2D N 0.9913(4) 0.1431(4) -0.2170(3) 0.0283(12) Uani 1 1 d .
O1D O 1.1452(3) 0.1173(3) 0.2086(3) 0.0280(10) Uani 1 1 d .
O2D O 1.0270(3) 0.1750(3) 0.0706(3) 0.0244(9) Uani 1 1 d .
O3D O 0.8686(3) 0.0800(3) -0.0794(3) 0.0257(9) Uani 1 1 d .
O4D O 0.5860(3) 0.0856(4) 0.0052(3) 0.0532(14) Uani 1 1 d .
C1E C 1.3450(5) 0.1787(6) -0.0309(6) 0.053(2) Uani 1 1 d .
H1E1 H 1.3728 0.2354 0.0182 0.080 Uiso 1 1 calc R
H1E2 H 1.3456 0.1909 -0.0906 0.080 Uiso 1 1 calc R
H1E3 H 1.3846 0.1257 -0.0297 0.080 Uiso 1 1 calc R
C2E C 1.2384(4) 0.1538(4) -0.0159(4) 0.0283(14) Uani 1 1 d .
O1E O 1.1673(3) 0.1842(3) -0.0614(3) 0.0322(10) Uani 1 1 d .
O2E O 1.2267(3) 0.1048(3) 0.0395(3) 0.0295(10) Uani 1 1 d .
N1F N 1.0449(3) 0.0082(3) -0.0785(3) 0.0215(10) Uani 1 1 d .
N2F N 1.1028(4) -0.0397(4) -0.1304(4) 0.0317(12) Uani 1 1 d .
N3F N 1.1557(4) -0.0843(5) -0.1780(4) 0.0495(16) Uani 1 1 d .
C1M C 1.4200(8) 0.6281(8) 0.1064(8) 0.095(4) Uani 1 1 d .
H1M1 H 1.4430 0.6913 0.1044 0.143 Uiso 1 1 calc R
H1M2 H 1.4323 0.5807 0.0497 0.143 Uiso 1 1 calc R
H1M3 H 1.4556 0.6147 0.1594 0.143 Uiso 1 1 calc R
O1M O 1.3205(6) 0.6247(7) 0.1148(6) 0.118(3) Uani 1 1 d .
H1M H 1.3118 0.6349 0.1702 0.177 Uiso 1 1 calc R
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'
Br Br -0.2901 2.4595 '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
O2A Ni1 O1B 88.12(15) . .
O2A Ni1 N1A 87.34(16) . .
O1B Ni1 N1A 94.38(17) . .
O2A Ni1 N2A 172.19(17) . .
O1B Ni1 N2A 93.85(17) . .
N1A Ni1 N2A 84.97(18) . .
O2A Ni1 N1C 84.47(15) . .
O1B Ni1 N1C 86.56(16) . .
N1A Ni1 N1C 171.73(17) . .
N2A Ni1 N1C 103.18(18) . .
O2A Ni1 O3A 87.83(14) . .
O1B Ni1 O3A 162.70(16) . .
N1A Ni1 O3A 102.22(16) . .
N2A Ni1 O3A 92.43(16) . .
N1C Ni1 O3A 76.32(16) . .
O2B Ni2 O2A 92.39(15) . .
O2B Ni2 O1A 92.39(15) . .
O2A Ni2 O1A 87.53(15) . .
O2B Ni2 O3A 101.46(15) . 2_666
O2A Ni2 O3A 166.14(15) . 2_666
O1A Ni2 O3A 91.55(15) . 2_666
O2B Ni2 N1C 171.23(16) . 2_666
O2A Ni2 N1C 88.56(16) . 2_666
O1A Ni2 N1C 96.36(16) . 2_666
O3A Ni2 N1C 77.80(16) 2_666 2_666
O2B Ni2 N1C 88.65(16) . .
O2A Ni2 N1C 84.62(16) . .
O1A Ni2 N1C 172.11(17) . .
O3A Ni2 N1C 95.91(16) 2_666 .
N1C Ni2 N1C 82.75(17) 2_666 .
O2D Ni3 O1E 88.06(15) . .
O2D Ni3 N1D 88.30(17) . .
O1E Ni3 N1D 95.58(18) . .
O2D Ni3 N1F 84.73(16) . .
O1E Ni3 N1F 87.54(17) . .
N1D Ni3 N1F 172.27(18) . .
O2D Ni3 N2D 172.66(17) . .
O1E Ni3 N2D 94.29(17) . .
N1D Ni3 N2D 84.56(19) . .
N1F Ni3 N2D 102.30(18) . .
O2D Ni3 O3D 87.81(15) . .
O1E Ni3 O3D 163.92(16) . .
N1D Ni3 O3D 99.83(17) . .
N1F Ni3 O3D 76.61(16) . .
N2D Ni3 O3D 91.75(17) . .
O2E Ni4 O2D 94.26(16) . .
O2E Ni4 O1D 87.99(16) . .
O2D Ni4 O1D 88.38(16) . .
O2E Ni4 O3D 100.85(16) . 2_755
O2D Ni4 O3D 164.85(15) . 2_755
O1D Ni4 O3D 91.09(16) . 2_755
O2E Ni4 N1F 170.98(17) . 2_755
O2D Ni4 N1F 86.67(16) . 2_755
O1D Ni4 N1F 101.01(17) . 2_755
O3D Ni4 N1F 78.57(16) 2_755 2_755
O2E Ni4 N1F 88.62(17) . .
O2D Ni4 N1F 84.79(16) . .
O1D Ni4 N1F 172.13(18) . .
O3D Ni4 N1F 96.52(16) 2_755 .
N1F Ni4 N1F 82.52(19) 2_755 .
O1A C1A C2A 129.2(5) . .
C7A C2A C1A 117.1(5) . .
C7A C2A C3A 119.5(5) . .
C1A C2A C3A 123.4(5) . .
O2A C3A C4A 120.8(5) . .
O2A C3A C2A 121.1(5) . .
C4A C3A C2A 118.1(5) . .
C5A C4A C3A 119.7(5) . .
C5A C4A C8A 118.3(5) . .
C3A C4A C8A 121.9(5) . .
C4A C5A C6A 121.3(6) . .
C7A C6A C5A 120.8(5) . .
C7A C6A Br1A 120.9(4) . .
C5A C6A Br1A 118.3(4) . .
C6A C7A C2A 120.5(5) . .
N1A C8A C4A 113.3(4) . .
N1A C10A C11A 109.3(5) . .
N2A C11A C10A 112.8(5) . .
N2A C13A C14A 116.6(5) . .
C19A C14A C15A 119.6(5) . .
C19A C14A C13A 119.9(5) . .
C15A C14A C13A 120.4(5) . .
O3A C15A C16A 121.0(5) . .
O3A C15A C14A 119.8(5) . .
C16A C15A C14A 119.2(5) . .
C17A C16A C15A 119.5(5) . .
C17A C16A C20A 119.4(5) . .
C15A C16A C20A 121.0(5) . .
C18A C17A C16A 120.6(6) . .
C17A C18A C19A 120.8(5) . .
C17A C18A Br2A 120.1(5) . .
C19A C18A Br2A 119.0(4) . .
C14A C19A C18A 120.1(5) . .
O4A C20A C16A 124.8(6) . .
C9A N1A C10A 109.1(5) . .
C9A N1A C8A 110.5(4) . .
C10A N1A C8A 108.1(4) . .
C9A N1A Ni1 113.1(4) . .
C10A N1A Ni1 106.8(3) . .
C8A N1A Ni1 109.1(3) . .
C11A N2A C12A 107.4(5) . .
C11A N2A C13A 111.0(4) . .
C12A N2A C13A 106.9(5) . .
C11A N2A Ni1 106.1(3) . .
C12A N2A Ni1 113.7(3) . .
C13A N2A Ni1 111.7(3) . .
C1A O1A Ni2 126.5(4) . .
C3A O2A Ni2 131.1(3) . .
C3A O2A Ni1 132.4(3) . .
Ni2 O2A Ni1 96.46(16) . .
C15A O3A Ni2 125.4(3) . 2_666
C15A O3A Ni1 120.7(3) . .
Ni2 O3A Ni1 102.85(16) 2_666 .
O1B C2B O2B 126.1(5) . .
O1B C2B C1B 116.7(5) . .
O2B C2B C1B 117.2(5) . .
C2B O1B Ni1 129.3(4) . .
C2B O2B Ni2 125.9(3) . .
N2C N1C Ni2 119.2(4) . 2_666
N2C N1C Ni1 122.2(4) . .
Ni2 N1C Ni1 102.61(19) 2_666 .
N2C N1C Ni2 118.7(3) . .
Ni2 N1C Ni2 97.25(17) 2_666 .
Ni1 N1C Ni2 91.05(17) . .
N3C N2C N1C 179.0(6) . .
O1D C1D C2D 128.8(5) . .
C1D C2D C7D 116.7(5) . .
C1D C2D C3D 123.2(5) . .
C7D C2D C3D 120.1(5) . .
O2D C3D C4D 120.2(5) . .
O2D C3D C2D 122.1(5) . .
C4D C3D C2D 117.7(5) . .
C5D C4D C3D 120.0(5) . .
C5D C4D C8D 120.2(5) . .
C3D C4D C8D 119.8(5) . .
C4D C5D C6D 121.7(6) . .
C7D C6D C5D 120.7(6) . .
C7D C6D Br1D 119.7(5) . .
C5D C6D Br1D 119.6(5) . .
C6D C7D C2D 119.8(6) . .
C4D C8D N1D 112.5(5) . .
N1D C10D C11D 108.2(5) . .
N2D C11D C10D 113.1(5) . .
C14D C13D N2D 116.5(5) . .
C19D C14D C15D 120.4(6) . .
C19D C14D C13D 119.5(6) . .
C15D C14D C13D 120.0(5) . .
O3D C15D C14D 120.7(5) . .
O3D C15D C16D 121.2(5) . .
C14D C15D C16D 118.1(5) . .
C17D C16D C15D 120.4(6) . .
C17D C16D C20D 118.5(6) . .
C15D C16D C20D 121.1(5) . .
C18D C17D C16D 120.6(6) . .
C17D C18D C19D 119.7(6) . .
C17D C18D Br2D 120.9(5) . .
C19D C18D Br2D 119.4(5) . .
C14D C19D C18D 120.6(6) . .
O4D C20D C16D 123.5(6) . .
C10D N1D C9D 109.8(5) . .
C10D N1D C8D 108.8(4) . .
C9D N1D C8D 109.7(5) . .
C10D N1D Ni3 106.4(4) . .
C9D N1D Ni3 114.1(4) . .
C8D N1D Ni3 107.9(4) . .
C12D N2D C11D 109.4(5) . .
C12D N2D C13D 106.5(5) . .
C11D N2D C13D 110.2(5) . .
C12D N2D Ni3 113.5(4) . .
C11D N2D Ni3 106.5(4) . .
C13D N2D Ni3 110.8(4) . .
C1D O1D Ni4 126.4(4) . .
C3D O2D Ni4 130.6(4) . .
C3D O2D Ni3 130.3(4) . .
Ni4 O2D Ni3 95.88(16) . .
C15D O3D Ni4 120.9(3) . 2_755
C15D O3D Ni3 122.2(4) . .
Ni4 O3D Ni3 101.91(15) 2_755 .
O2E C2E O1E 125.7(5) . .
O2E C2E C1E 116.8(5) . .
O1E C2E C1E 117.5(6) . .
C2E O1E Ni3 129.0(4) . .
C2E O2E Ni4 126.8(4) . .
N2F N1F Ni4 119.8(4) . 2_755
N2F N1F Ni3 124.4(4) . .
Ni4 N1F Ni3 102.29(18) 2_755 .
N2F N1F Ni4 115.9(4) . .
Ni4 N1F Ni4 97.48(19) 2_755 .
Ni3 N1F Ni4 90.46(18) . .
N3F N2F N1F 179.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2A 2.040(4) .
Ni1 O1B 2.057(4) .
Ni1 N1A 2.098(5) .
Ni1 N2A 2.104(5) .
Ni1 N1C 2.113(5) .
Ni1 O3A 2.112(4) .
Ni2 O2B 2.008(4) .
Ni2 O2A 2.017(4) .
Ni2 O1A 2.047(4) .
Ni2 O3A 2.075(4) 2_666
Ni2 N1C 2.081(4) 2_666
Ni2 N1C 2.129(4) .
Ni3 O2D 2.065(4) .
Ni3 O1E 2.063(4) .
Ni3 N1D 2.103(5) .
Ni3 N1F 2.111(5) .
Ni3 N2D 2.115(5) .
Ni3 O3D 2.133(4) .
Ni4 O2E 1.995(4) .
Ni4 O2D 2.016(4) .
Ni4 O1D 2.044(4) .
Ni4 O3D 2.072(4) 2_755
Ni4 N1F 2.082(5) 2_755
Ni4 N1F 2.156(5) .
Br1A C6A 1.904(6) .
Br2A C18A 1.900(5) .
Br1D C6D 1.894(6) .
Br2D C18D 1.894(6) .
C1A O1A 1.232(7) .
C1A C2A 1.423(8) .
C2A C7A 1.423(8) .
C2A C3A 1.429(7) .
C3A O2A 1.314(6) .
C3A C4A 1.422(8) .
C4A C5A 1.377(8) .
C4A C8A 1.511(7) .
C5A C6A 1.398(8) .
C6A C7A 1.342(8) .
C8A N1A 1.504(7) .
C9A N1A 1.477(7) .
C10A N1A 1.487(7) .
C10A C11A 1.512(9) .
C11A N2A 1.469(7) .
C12A N2A 1.494(7) .
C13A N2A 1.496(7) .
C13A C14A 1.501(8) .
C14A C19A 1.385(8) .
C14A C15A 1.421(8) .
C15A O3A 1.328(6) .
C15A C16A 1.416(8) .
C16A C17A 1.410(8) .
C16A C20A 1.444(8) .
C17A C18A 1.356(8) .
C18A C19A 1.414(8) .
C20A O4A 1.228(7) .
O3A Ni2 2.075(4) 2_666
C1B C2B 1.500(8) .
C2B O1B 1.262(7) .
C2B O2B 1.274(7) .
N1C N2C 1.251(7) .
N1C Ni2 2.081(4) 2_666
N2C N3C 1.142(7) .
C1D O1D 1.228(7) .
C1D C2D 1.423(8) .
C2D C7D 1.423(8) .
C2D C3D 1.440(8) .
C3D O2D 1.290(7) .
C3D C4D 1.438(8) .
C4D C5D 1.377(8) .
C4D C8D 1.491(8) .
C5D C6D 1.399(9) .
C6D C7D 1.378(8) .
C8D N1D 1.504(8) .
C9D N1D 1.489(7) .
C10D N1D 1.487(8) .
C10D C11D 1.520(9) .
C11D N2D 1.489(8) .
C12D N2D 1.474(7) .
C13D C14D 1.498(8) .
C13D N2D 1.502(8) .
C14D C19D 1.384(8) .
C14D C15D 1.409(8) .
C15D O3D 1.340(7) .
C15D C16D 1.409(8) .
C16D C17D 1.399(8) .
C16D C20D 1.463(9) .
C17D C18D 1.371(9) .
C18D C19D 1.398(9) .
C20D O4D 1.233(7) .
O3D Ni4 2.072(4) 2_755
C1E C2E 1.505(8) .
C2E O2E 1.251(7) .
C2E O1E 1.290(7) .
N1F N2F 1.243(6) .
N1F Ni4 2.082(5) 2_755
N2F N3F 1.140(7) .
C1M O1M 1.349(10) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.289 0.371 0.839 90 19 ' '
2 0.322 0.046 0.768 13 0 ' '
3 0.711 0.629 0.161 90 19 ' '
4 0.678 0.954 0.232 14 0 ' '
