#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:16:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179888 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/84/7018480.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_7018480
loop_
_publ_author_name
'Chen, Qing'
'Xue, Wei'
'Lin, Jian-Bin'
'Lin, Rui-Biao'
'Zeng, Ming-Hua'
'Chen, Xiao-Ming'
_publ_section_title
;
 Highly-connected, porous coordination polymers based on
 [M(4)(μ(3)-OH)(2)] (M = Co(II) and Ni(II)) clusters: different networks,
 adsorption and magnetic properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4199
_journal_page_last               4206
_journal_paper_doi               10.1039/c2dt12022d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C41 H55 N5 Ni4 O20'
_chemical_formula_weight         1172.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0989(7)
_cell_length_b                   18.4444(9)
_cell_length_c                   22.0504(12)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     5186.6(5)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26635
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  0.8082
_exptl_absorpt_correction_T_min  0.7267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
The contribution of any disordered solvent removed by the
SQUEEZE process have be included in the overall formula,
formula weight, density, F(000), etc.
;
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         10175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0463
_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)+(0.0657P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                7654
_reflns_number_total             10175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12022d.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7018480
loop_
_symmetry_equiv_pos_as_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'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni3 Ni 0.28413(4) 0.21726(2) 0.12489(2) 0.02069(13) Uani 1 1 d . . .
Ni4 Ni 0.61261(4) 0.14078(3) 0.12878(2) 0.02189(13) Uani 1 1 d . . .
Ni1 Ni 0.48533(4) 0.26846(2) 0.21574(2) 0.01720(12) Uani 1 1 d . . .
Ni2 Ni 0.48916(4) 0.11058(2) 0.23287(2) 0.01743(12) Uani 1 1 d . . .
N1 N 0.3904(2) 0.03222(16) 0.25551(14) 0.0230(7) Uani 1 1 d . . .
N2 N 0.5961(2) 0.35211(16) 0.22309(14) 0.0234(7) Uani 1 1 d . . .
N3 N 0.3730(3) -0.08567(17) -0.04635(14) 0.0251(7) Uani 1 1 d . . .
N4 N 0.2075(3) 0.24840(17) 0.03323(14) 0.0257(7) Uani 1 1 d . A .
O2 O 0.5854(2) 0.18647(13) 0.20696(13) 0.0201(6) Uani 1 1 d . . .
O1 O 0.3754(2) 0.18823(15) 0.20905(14) 0.0194(6) Uani 1 1 d . . .
O9 O 0.1211(2) -0.15420(13) 0.27180(12) 0.0240(6) Uani 1 1 d . . .
O10 O 0.2606(2) -0.18525(13) 0.34677(11) 0.0257(6) Uani 1 1 d . . .
O11 O 0.8151(2) 0.55442(14) 0.32421(12) 0.0284(6) Uani 1 1 d . . .
O12 O 0.8922(2) 0.53304(14) 0.24525(12) 0.0267(6) Uani 1 1 d . . .
O7 O 0.0316(2) 0.23855(13) -0.18950(11) 0.0253(6) Uani 1 1 d . . .
O8 O 0.0318(2) 0.35881(14) -0.17391(11) 0.0262(6) Uani 1 1 d . . .
O3 O 0.46850(19) 0.07986(13) 0.13701(11) 0.0233(6) Uani 1 1 d . . .
O4 O 0.3080(2) 0.11845(14) 0.08716(12) 0.0314(7) Uani 1 1 d . . .
O6 O 0.5448(3) 0.22162(15) 0.07138(13) 0.0405(8) Uani 1 1 d . . .
O5 O 0.4275(2) 0.27056(14) 0.11809(11) 0.0251(6) Uani 1 1 d . B .
C1 C 0.4286(3) -0.0109(2) 0.30380(19) 0.0358(11) Uani 1 1 d . . .
H1A H 0.4970 -0.0012 0.3280 0.043 Uiso 1 1 calc R . .
C2 C 0.3750(3) -0.0686(2) 0.32053(19) 0.0361(11) Uani 1 1 d . . .
H2A H 0.4066 -0.0984 0.3548 0.043 Uiso 1 1 calc R . .
C3 C 0.2743(3) -0.0828(2) 0.28676(17) 0.0252(9) Uani 1 1 d . . .
C4 C 0.2331(3) -0.0358(2) 0.23805(19) 0.0343(10) Uani 1 1 d . . .
H4A H 0.1631 -0.0421 0.2147 0.041 Uiso 1 1 calc R . .
C5 C 0.2934(3) 0.0199(2) 0.2236(2) 0.0329(10) Uani 1 1 d . . .
H5A H 0.2643 0.0506 0.1894 0.039 Uiso 1 1 calc R . .
C6 C 0.2130(3) -0.1461(2) 0.30290(17) 0.0232(8) Uani 1 1 d . . .
C7 C 0.6801(3) 0.3554(2) 0.19834(19) 0.0312(10) Uani 1 1 d . . .
H7A H 0.6886 0.3187 0.1696 0.037 Uiso 1 1 calc R . .
C8 C 0.7554(3) 0.4091(2) 0.21217(19) 0.0344(10) Uani 1 1 d . . .
H8A H 0.8130 0.4097 0.1927 0.041 Uiso 1 1 calc R . .
C9 C 0.7454(3) 0.4623(2) 0.25512(17) 0.0254(9) Uani 1 1 d . . .
C10 C 0.6577(4) 0.4599(2) 0.2797(2) 0.0374(11) Uani 1 1 d . . .
H10A H 0.6472 0.4964 0.3082 0.045 Uiso 1 1 calc R . .
C11 C 0.5854(3) 0.4052(2) 0.2635(2) 0.0344(10) Uani 1 1 d . . .
H11A H 0.5257 0.4047 0.2812 0.041 Uiso 1 1 calc R . .
C12 C 0.8258(3) 0.5218(2) 0.27620(18) 0.0236(8) Uani 1 1 d . . .
C13 C 0.4445(3) -0.0887(2) 0.00744(17) 0.0253(9) Uani 1 1 d . . .
H13A H 0.4953 -0.1264 0.0128 0.030 Uiso 1 1 calc R . .
C14 C 0.4491(3) -0.0399(2) 0.05616(18) 0.0270(9) Uani 1 1 d . . .
H14A H 0.5013 -0.0443 0.0937 0.032 Uiso 1 1 calc R . .
C15 C 0.3751(3) 0.0157(2) 0.04847(16) 0.0219(8) Uani 1 1 d . . .
C16 C 0.2953(3) 0.0153(2) -0.00437(17) 0.0296(9) Uani 1 1 d . . .
H16A H 0.2396 0.0494 -0.0093 0.036 Uiso 1 1 calc R . .
C17 C 0.2974(3) -0.0355(2) -0.05020(18) 0.0310(10) Uani 1 1 d . . .
H17A H 0.2422 -0.0348 -0.0866 0.037 Uiso 1 1 calc R . .
C18 C 0.3839(3) 0.0760(2) 0.09486(16) 0.0238(8) Uani 1 1 d . . .
C19 C 0.1340(7) 0.2994(4) 0.0208(3) 0.039(2) Uani 0.671(8) 1 d P A 1
H19A H 0.1138 0.3233 0.0544 0.047 Uiso 0.671(8) 1 calc PR A 1
C20 C 0.0858(7) 0.3188(4) -0.0399(3) 0.038(2) Uani 0.671(8) 1 d P A 1
H20A H 0.0394 0.3591 -0.0469 0.046 Uiso 0.671(8) 1 calc PR A 1
C22 C 0.1838(6) 0.2289(3) -0.0766(3) 0.040(2) Uani 0.671(8) 1 d P A 1
H22A H 0.2028 0.2031 -0.1096 0.047 Uiso 0.671(8) 1 calc PR A 1
C23 C 0.2353(6) 0.2149(3) -0.0156(3) 0.0326(18) Uani 0.671(8) 1 d P A 1
H23A H 0.2914 0.1811 -0.0076 0.039 Uiso 0.671(8) 1 calc PR A 1
C19A C 0.1988(15) 0.3161(7) 0.0104(6) 0.035(4) Uani 0.329(8) 1 d P A 2
H19B H 0.2272 0.3544 0.0378 0.042 Uiso 0.329(8) 1 calc PR A 2
C20A C 0.1512(13) 0.3337(7) -0.0505(6) 0.031(3) Uani 0.329(8) 1 d P A 2
H20B H 0.1517 0.3823 -0.0646 0.037 Uiso 0.329(8) 1 calc PR A 2
C22A C 0.0978(12) 0.2134(7) -0.0649(6) 0.036(4) Uani 0.329(8) 1 d P A 2
H22B H 0.0595 0.1763 -0.0901 0.043 Uiso 0.329(8) 1 calc PR A 2
C23A C 0.1469(12) 0.1985(7) -0.0038(5) 0.035(4) Uani 0.329(8) 1 d P A 2
H23B H 0.1380 0.1520 0.0129 0.042 Uiso 0.329(8) 1 calc PR A 2
C21 C 0.1038(3) 0.2811(2) -0.08971(17) 0.0264(9) Uani 1 1 d . . .
C24 C 0.0506(3) 0.2946(2) -0.15691(17) 0.0226(8) Uani 1 1 d . A .
C31 C 0.4824(3) 0.2702(2) 0.07751(18) 0.0273(9) Uani 1 1 d . B .
C32 C 0.4685(5) 0.3336(3) 0.0321(3) 0.0614(16) Uani 1 1 d . . .
C33 C 0.4266(9) 0.4006(6) 0.0551(5) 0.099(3) Uiso 0.70 1 d P B 1
C33A C 0.568(2) 0.3561(15) 0.0197(13) 0.105(8) Uiso 0.30 1 d P B 2
N5 N 0.145(2) 0.1824(13) 0.1452(9) 0.0318(18) Uani 0.508(6) 1 d P . 1
C25 C 0.1180(12) 0.2005(7) 0.1991(7) 0.0318(18) Uani 0.508(6) 1 d P . 1
H25A H 0.1743 0.2156 0.2319 0.038 Uiso 0.508(6) 1 calc PR . 1
C26 C 0.0180(8) 0.2001(6) 0.2134(5) 0.046(3) Uani 0.508(6) 1 d P . 1
H26A H 0.0100 0.2120 0.2540 0.055 Uiso 0.508(6) 1 calc PR . 1
C27 C -0.0662(9) 0.1822(5) 0.1672(4) 0.027(2) Uani 0.508(6) 1 d P . 1
C28 C -0.0470(8) 0.1621(7) 0.1108(5) 0.037(3) Uani 0.508(6) 1 d P . 1
H28A H -0.1038 0.1495 0.0774 0.045 Uiso 0.508(6) 1 calc PR . 1
C29 C 0.0556(6) 0.1603(5) 0.1022(4) 0.0318(18) Uani 0.508(6) 1 d P . 1
H29A H 0.0651 0.1422 0.0635 0.038 Uiso 0.508(6) 1 calc PR . 1
C30 C -0.1770(9) 0.1878(5) 0.1772(6) 0.0288(18) Uani 0.508(6) 1 d P . 1
O13 O -0.1887(4) 0.1922(4) 0.2307(3) 0.0375(18) Uani 0.508(6) 1 d P . 1
O14 O -0.2483(7) 0.1863(5) 0.1288(4) 0.0288(18) Uani 0.508(6) 1 d P . 1
N5A N -0.2256(11) 0.1781(8) 0.1459(6) 0.0340(16) Uani 0.492(6) 1 d P . 2
C25A C -0.1776(7) 0.2000(5) 0.1014(4) 0.0340(16) Uani 0.492(6) 1 d P . 2
H25B H -0.2192 0.2139 0.0626 0.041 Uiso 0.492(6) 1 d PR . 2
C26A C -0.0714(9) 0.2040(6) 0.1096(5) 0.037(3) Uani 0.492(6) 1 d P . 2
H26B H -0.0411 0.2176 0.0761 0.044 Uiso 0.492(6) 1 calc PR . 2
C27A C -0.0064(10) 0.1876(5) 0.1692(5) 0.030(2) Uani 0.492(6) 1 d P . 2
C28A C -0.0559(7) 0.1696(5) 0.2155(5) 0.035(2) Uani 0.492(6) 1 d P . 2
H28B H -0.0163 0.1599 0.2564 0.042 Uiso 0.492(6) 1 calc PR . 2
C29A C -0.1642(8) 0.1656(6) 0.2018(6) 0.0340(16) Uani 0.492(6) 1 d P . 2
H29B H -0.1963 0.1540 0.2346 0.041 Uiso 0.492(6) 1 d PR . 2
C30A C 0.1149(9) 0.1841(6) 0.1751(7) 0.035(4) Uani 0.492(6) 1 d P . 2
O14' O 0.1647(5) 0.1938(4) 0.2324(3) 0.045(2) Uani 0.492(6) 1 d P . 2
O13' O 0.1436(15) 0.1772(10) 0.1302(5) 0.035(3) Uani 0.492(6) 1 d P . 2
H2Z H 0.636(5) 0.191(3) 0.234(3) 0.07(2) Uiso 1 1 d . . .
H1Z H 0.349(4) 0.190(2) 0.229(2) 0.026(16) Uiso 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'
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
O13' Ni3 O10 88.6(4) . 2
O13' Ni3 O1 101.8(4) . .
O10 Ni3 O1 95.91(11) 2 .
O13' Ni3 O4 85.6(4) . .
O10 Ni3 O4 171.52(11) 2 .
O1 Ni3 O4 91.36(11) . .
O13' Ni3 N5 9.4(6) . .
O10 Ni3 N5 83.0(7) 2 .
O1 Ni3 N5 94.8(6) . .
O4 Ni3 N5 92.0(6) . .
O13' Ni3 N4 85.1(4) . .
O10 Ni3 N4 86.93(11) 2 .
O1 Ni3 N4 172.53(13) . .
O4 Ni3 N4 86.39(11) . .
N5 Ni3 N4 92.4(6) . .
O13' Ni3 O5 174.3(5) . .
O10 Ni3 O5 86.25(11) 2 .
O1 Ni3 O5 81.00(11) . .
O4 Ni3 O5 99.24(11) . .
N5 Ni3 O5 168.0(5) . .
N4 Ni3 O5 92.31(11) . .
O14 Ni4 O11 90.6(2) 1_655 2_645
O14 Ni4 O2 99.4(3) 1_655 .
O11 Ni4 O2 92.56(11) 2_645 .
O14 Ni4 O6 87.8(2) 1_655 .
O11 Ni4 O6 172.36(11) 2_645 .
O2 Ni4 O6 95.07(11) . .
O14 Ni4 N3 86.7(3) 1_655 3_655
O11 Ni4 N3 86.49(11) 2_645 3_655
O2 Ni4 N3 173.90(12) . 3_655
O6 Ni4 N3 85.97(12) . 3_655
O14 Ni4 N5A 11.4(4) 1_655 1_655
O11 Ni4 N5A 80.6(3) 2_645 1_655
O2 Ni4 N5A 94.3(4) . 1_655
O6 Ni4 N5A 98.4(3) . 1_655
N3 Ni4 N5A 91.5(4) 3_655 1_655
O14 Ni4 O3 172.9(2) 1_655 .
O11 Ni4 O3 82.40(10) 2_645 .
O2 Ni4 O3 79.86(10) . .
O6 Ni4 O3 99.36(12) . .
N3 Ni4 O3 94.04(11) 3_655 .
N5A Ni4 O3 161.7(3) 1_655 .
O2 Ni1 O7 90.18(11) . 4_666
O2 Ni1 O1 85.04(11) . .
O7 Ni1 O1 93.89(11) 4_666 .
O2 Ni1 O9 175.68(10) . 2
O7 Ni1 O9 87.66(10) 4_666 2
O1 Ni1 O9 91.37(11) . 2
O2 Ni1 N2 96.00(12) . .
O7 Ni1 N2 85.92(11) 4_666 .
O1 Ni1 N2 178.94(12) . .
O9 Ni1 N2 87.58(11) 2 .
O2 Ni1 O5 90.32(11) . .
O7 Ni1 O5 175.58(11) 4_666 .
O1 Ni1 O5 81.78(11) . .
O9 Ni1 O5 91.55(10) 2 .
N2 Ni1 O5 98.39(11) . .
O2 Ni1 Ni2 44.27(7) . .
O7 Ni1 Ni2 79.24(7) 4_666 .
O1 Ni1 Ni2 44.18(8) . .
O9 Ni1 Ni2 131.53(8) 2 .
N2 Ni1 Ni2 136.73(9) . .
O5 Ni1 Ni2 98.10(7) . .
O1 Ni2 O2 84.74(11) . .
O1 Ni2 N1 95.27(12) . .
O2 Ni2 N1 177.74(11) . .
O1 Ni2 O8 94.54(11) . 4_666
O2 Ni2 O8 92.67(11) . 4_666
N1 Ni2 O8 89.58(11) . 4_666
O1 Ni2 O12 177.90(12) . 2_645
O2 Ni2 O12 93.41(11) . 2_645
N1 Ni2 O12 86.53(11) . 2_645
O8 Ni2 O12 86.55(10) 4_666 2_645
O1 Ni2 O3 90.65(11) . .
O2 Ni2 O3 81.55(10) . .
N1 Ni2 O3 96.19(11) . .
O8 Ni2 O3 171.86(11) 4_666 .
O12 Ni2 O3 88.08(10) 2_645 .
O1 Ni2 Ni1 44.17(8) . .
O2 Ni2 Ni1 43.97(7) . .
N1 Ni2 Ni1 136.76(9) . .
O8 Ni2 Ni1 81.42(7) 4_666 .
O12 Ni2 Ni1 134.41(8) 2_645 .
O3 Ni2 Ni1 98.09(7) . .
C5 N1 C1 117.5(3) . .
C5 N1 Ni2 124.6(3) . .
C1 N1 Ni2 117.8(3) . .
C7 N2 C11 117.1(3) . .
C7 N2 Ni1 128.4(3) . .
C11 N2 Ni1 114.1(3) . .
C13 N3 C17 116.3(3) . .
C13 N3 Ni4 123.9(3) . 3_655
C17 N3 Ni4 118.9(3) . 3_655
C19 N4 C19A 43.0(7) . .
C19 N4 C23A 93.4(7) . .
C19A N4 C23A 114.6(8) . .
C19 N4 C23 118.0(5) . .
C19A N4 C23 98.1(7) . .
C23A N4 C23 56.1(7) . .
C19 N4 Ni3 123.5(4) . .
C19A N4 Ni3 126.3(6) . .
C23A N4 Ni3 118.3(5) . .
C23 N4 Ni3 118.5(3) . .
Ni4 O2 Ni1 129.22(14) . .
Ni4 O2 Ni2 101.09(11) . .
Ni1 O2 Ni2 91.76(11) . .
Ni3 O1 Ni1 97.63(12) . .
Ni3 O1 Ni2 131.26(15) . .
Ni1 O1 Ni2 91.65(12) . .
C6 O9 Ni1 127.3(2) . 2_545
C6 O10 Ni3 128.2(2) . 2_545
C12 O11 Ni4 133.1(2) . 2_655
C12 O12 Ni2 124.5(2) . 2_655
C24 O7 Ni1 127.8(2) . 4_565
C24 O8 Ni2 122.9(2) . 4_565
C18 O3 Ni2 128.7(2) . .
C18 O3 Ni4 125.3(2) . .
Ni2 O3 Ni4 91.62(9) . .
C18 O4 Ni3 133.8(2) . .
C31 O6 Ni4 132.0(3) . .
C31 O5 Ni1 126.1(3) . .
C31 O5 Ni3 133.6(3) . .
Ni1 O5 Ni3 92.07(10) . .
N1 C1 C2 123.8(4) . .
C1 C2 C3 119.1(4) . .
C2 C3 C4 116.9(4) . .
C2 C3 C6 120.9(3) . .
C4 C3 C6 122.2(4) . .
C5 C4 C3 120.1(4) . .
N1 C5 C4 122.5(4) . .
O9 C6 O10 127.0(3) . .
O9 C6 C3 117.4(3) . .
O10 C6 C3 115.5(3) . .
N2 C7 C8 123.7(4) . .
C7 C8 C9 118.9(4) . .
C10 C9 C8 117.5(4) . .
C10 C9 C12 119.0(4) . .
C8 C9 C12 123.5(4) . .
C11 C10 C9 120.5(4) . .
N2 C11 C10 122.3(4) . .
O12 C12 O11 127.9(3) . .
O12 C12 C9 118.5(3) . .
O11 C12 C9 113.6(3) . .
N3 C13 C14 123.8(4) . .
C13 C14 C15 118.4(4) . .
C16 C15 C14 118.1(3) . .
C16 C15 C18 120.5(3) . .
C14 C15 C18 121.3(3) . .
C15 C16 C17 119.0(4) . .
N3 C17 C16 123.9(4) . .
O4 C18 O3 126.6(3) . .
O4 C18 C15 116.1(3) . .
O3 C18 C15 117.2(3) . .
N4 C19 C20 122.0(6) . .
C21 C20 C19 121.3(6) . .
C23 C22 C21 120.2(6) . .
N4 C23 C22 121.7(6) . .
N4 C19A C20A 124.4(12) . .
C21 C20A C19A 119.4(12) . .
C21 C22A C23A 120.9(11) . .
N4 C23A C22A 121.9(11) . .
C20A C21 C20 42.1(6) . .
C20A C21 C22A 117.2(8) . .
C20 C21 C22A 96.1(7) . .
C20A C21 C22 98.5(7) . .
C20 C21 C22 116.2(5) . .
C22A C21 C22 53.3(7) . .
C20A C21 C24 123.4(6) . .
C20 C21 C24 125.4(4) . .
C22A C21 C24 119.1(6) . .
C22 C21 C24 118.2(4) . .
O8 C24 O7 127.7(3) . .
O8 C24 C21 117.8(3) . .
O7 C24 C21 114.5(3) . .
O6 C31 O5 125.1(3) . .
O6 C31 C32 117.7(4) . .
O5 C31 C32 117.2(4) . .
C33A C32 C33 104.0(13) . .
C33A C32 C31 111.5(12) . .
C33 C32 C31 114.2(6) . .
C25 N5 C29 109.1(18) . .
C25 N5 Ni3 121.9(13) . .
C29 N5 Ni3 125.9(12) . .
N5 C25 C26 129.2(15) . .
C27 C26 C25 117.8(11) . .
C26 C27 C28 117.2(11) . .
C26 C27 C30 120.9(10) . .
C28 C27 C30 121.9(9) . .
C27 C28 C29 120.6(9) . .
N5 C29 C28 125.8(11) . .
O13 C30 O14 126.3(9) . .
O13 C30 C27 118.5(10) . .
O14 C30 C27 115.3(9) . .
C30 O14 Ni4 120.8(7) . 1_455
C29A N5A C25A 116.4(12) . .
C29A N5A Ni4 117.7(9) . 1_455
C25A N5A Ni4 124.6(10) . 1_455
N5A C25A C26A 123.6(10) . .
C25A C26A C27A 119.2(10) . .
C28A C27A C26A 117.0(11) . .
C28A C27A C30A 124.9(11) . .
C26A C27A C30A 117.9(10) . .
C27A C28A C29A 119.1(11) . .
N5A C29A C28A 124.5(12) . .
O13' C30A O14' 132.0(13) . .
O13' C30A C27A 117.4(11) . .
O14' C30A C27A 110.6(13) . .
C30A O13' Ni3 119.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni3 O13' 2.01(2) .
Ni3 O10 2.033(2) 2
Ni3 O1 2.036(3) .
Ni3 O4 2.057(3) .
Ni3 N5 2.08(2) .
Ni3 N4 2.120(3) .
Ni3 O5 2.155(3) .
Ni4 O14 2.006(9) 1_655
Ni4 O11 2.015(3) 2_645
Ni4 O2 2.022(3) .
Ni4 O6 2.025(3) .
Ni4 N3 2.128(3) 3_655
Ni4 N5A 2.178(15) 1_655
Ni4 O3 2.240(3) .
Ni1 O2 2.039(3) .
Ni1 O7 2.042(2) 4_666
Ni1 O1 2.046(3) .
Ni1 O9 2.057(2) 2
Ni1 N2 2.099(3) .
Ni1 O5 2.113(2) .
Ni1 Ni2 2.9353(6) .
Ni2 O1 2.047(3) .
Ni2 O2 2.050(3) .
Ni2 N1 2.075(3) .
Ni2 O8 2.081(2) 4_666
Ni2 O12 2.086(3) 2_645
Ni2 O3 2.145(2) .
N1 C5 1.324(5) .
N1 C1 1.332(5) .
N2 C7 1.337(5) .
N2 C11 1.353(5) .
N3 C13 1.335(5) .
N3 C17 1.344(5) .
N3 Ni4 2.128(3) 3_655
N4 C19 1.329(8) .
N4 C19A 1.341(14) .
N4 C23A 1.359(13) .
N4 C23 1.360(7) .
O9 C6 1.250(4) .
O9 Ni1 2.057(2) 2_545
O10 C6 1.253(4) .
O10 Ni3 2.033(2) 2_545
O11 C12 1.253(4) .
O11 Ni4 2.015(3) 2_655
O12 C12 1.239(4) .
O12 Ni2 2.086(3) 2_655
O7 C24 1.251(4) .
O7 Ni1 2.042(2) 4_565
O8 C24 1.250(4) .
O8 Ni2 2.081(2) 4_565
O3 C18 1.276(4) .
O4 C18 1.246(5) .
O6 C31 1.240(5) .
O5 C31 1.270(5) .
C1 C2 1.370(5) .
C2 C3 1.384(6) .
C3 C4 1.390(5) .
C3 C6 1.506(5) .
C4 C5 1.377(5) .
C7 C8 1.382(6) .
C8 C9 1.391(5) .
C9 C10 1.378(6) .
C9 C12 1.519(5) .
C10 C11 1.374(5) .
C13 C14 1.393(5) .
C14 C15 1.394(5) .
C15 C16 1.376(5) .
C15 C18 1.497(5) .
C16 C17 1.383(5) .
C19 C20 1.389(9) .
C20 C21 1.366(8) .
C22 C23 1.384(8) .
C22 C21 1.403(8) .
C19A C20A 1.383(17) .
C20A C21 1.353(15) .
C22A C21 1.371(14) .
C22A C23A 1.382(17) .
C21 C24 1.508(5) .
C31 C32 1.524(6) .
C32 C33A 1.45(3) .
C32 C33 1.489(12) .
N5 C25 1.35(2) .
N5 C29 1.39(2) .
C25 C26 1.416(17) .
C26 C27 1.360(14) .
C27 C28 1.375(14) .
C27 C30 1.520(15) .
C28 C29 1.400(12) .
C30 O13 1.225(12) .
C30 O14 1.247(13) .
O14 Ni4 2.006(9) 1_455
N5A C29A 1.328(13) .
N5A C25A 1.343(15) .
N5A Ni4 2.178(15) 1_455
C25A C26A 1.362(14) .
C26A C27A 1.425(16) .
C27A C28A 1.368(14) .
C27A C30A 1.566(17) .
C28A C29A 1.384(13) .
C30A O13' 1.14(2) .
C30A O14' 1.295(14) .
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 -0.007 0.010 0.000 943 128 ' '
2 0.057 0.049 0.500 943 129 ' '
