#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:30:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179634 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/98/4509852.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_4509852
loop_
_publ_author_name
'Cortijo, Miguel'
'Herrero, Santiago'
'Jiménez-Aparicio, Reyes'
'Perles, Josefina'
'Priego, José L.'
'Torroba, Javier'
_publ_section_title
;
 Tuning of Adsorption and Magnetic Properties in a Series of
 Self-Templated Isostructural Ni(II) Metal−Organic Frameworks
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              716
_journal_paper_doi               10.1021/cg401590w
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C37 H27 N5 Ni4 O14'
_chemical_formula_weight         1000.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 101.5580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1181(8)
_cell_length_b                   18.3396(11)
_cell_length_c                   21.5614(13)
_cell_measurement_temperature    296.(2)
_cell_volume                     5082.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39623
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.433
_refine_diff_density_min         -1.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9281
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0576
_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)+(0.1297P)²+12.9991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.2113
_reflns_number_gt                6258
_reflns_number_total             9281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401590w_si_002.cif
_cod_data_source_block           1
_cod_database_code               4509852
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C32 0.9432(6) 0.8251(4) 0.0163(3) 0.062(3) Uani d G 1
C C33 0.9664(10) 0.8105(5) -0.0426(4) 0.168(8) Uani d GU 1
H H33 1.0046 0.7692 -0.0483 0.202 Uiso calc R 1
C C34 0.9324(12) 0.8576(7) -0.0930(3) 0.220(9) Uani d GU 1
H H34 0.9479 0.8478 -0.1324 0.264 Uiso calc R 1
C C35 0.8752(12) 0.9193(7) -0.0844(5) 0.241(10) Uani d GU 1
H H35 0.8525 0.9508 -0.1182 0.29 Uiso calc R 1
C C36 0.8520(12) 0.9339(6) -0.0255(6) 0.235(9) Uani d GU 1
H H36 0.8138 0.9752 -0.0198 0.282 Uiso calc R 1
C C37 0.8860(9) 0.8868(5) 0.0249(4) 0.143(7) Uani d GU 1
H H37 0.8705 0.8966 0.0643 0.171 Uiso calc R 1
C C1 0.7857(5) 0.8622(3) 0.1946(3) 0.0206(13) Uani d . 1
C C2 0.7240(5) 0.9268(3) 0.2086(3) 0.0231(14) Uani d . 1
C C3 0.7654(6) 0.9775(4) 0.2549(3) 0.0391(19) Uani d . 1
H H3 0.8343 0.9736 0.2762 0.047 Uiso calc R 1
C C4 0.7961(5) 0.5331(4) 0.2311(3) 0.0348(17) Uani d . 1
H H4 0.7675 0.566 0.1997 0.042 Uiso calc R 1
C C5 0.9327(6) 0.4949(4) 0.3059(3) 0.042(2) Uani d . 1
H H5 1.0008 0.5013 0.3279 0.051 Uiso calc R 1
C C6 0.6235(6) 0.9371(4) 0.1779(4) 0.043(2) Uani d . 1
H H6 0.5931 0.9052 0.146 0.052 Uiso calc R 1
C C7 1.3226(6) 0.6960(4) 0.1766(4) 0.044(2) Uani d . 1
C C8 0.4353(6) 0.6893(5) 0.1686(4) 0.0421(19) Uani d . 1
C C9 0.4596(6) 0.6620(5) 0.1150(4) 0.053(2) Uani d . 1
H H9 0.4075 0.6451 0.0824 0.063 Uiso calc R 1
C C10 0.5623(7) 0.6594(5) 0.1092(4) 0.053(2) Uani d . 1
H H10 0.5771 0.6379 0.073 0.064 Uiso calc R 1
C C11 0.6167(6) 0.7124(5) 0.2040(4) 0.051(2) Uani d . 1
H H11 0.6698 0.7313 0.235 0.061 Uiso calc R 1
C C12 0.5147(6) 0.7143(5) 0.2153(4) 0.054(2) Uani d . 1
H H12 0.5013 0.7319 0.2533 0.065 Uiso calc R 1
C C13 1.0515(5) 0.7180(3) 0.3427(3) 0.0225(14) Uani d . 1
C C14 1.1064(5) 0.7304(4) 0.4102(3) 0.0274(15) Uani d . 1
C C15 1.1836(7) 0.7823(5) 0.4234(3) 0.050(2) Uani d . 1
H H15 1.2008 0.8104 0.3911 0.06 Uiso calc R 1
C C16 1.2346(7) 0.7919(5) 0.4850(4) 0.053(2) Uani d . 1
H H16 1.2896 0.8249 0.4931 0.063 Uiso calc R 1
C C17 0.6397(8) 0.7953(5) 0.0197(3) 0.068(3) Uani d . 1
H H17 0.6228 0.823 0.0523 0.081 Uiso calc R 1
C C18 1.0902(9) 0.6891(5) 0.4585(4) 0.071(3) Uani d . 1
H H18 1.0451 0.6496 0.4507 0.085 Uiso calc R 1
C C19 1.1793(6) 0.5343(4) 0.2267(3) 0.0315(16) Uani d . 1
C C20 1.2608(5) 0.4765(4) 0.2501(3) 0.0332(16) Uani d . 1
C C21 1.2470(6) 0.4218(4) 0.2910(4) 0.048(2) Uani d . 1
H H21 1.1878 0.421 0.3086 0.057 Uiso calc R 1
C C22 1.1778(6) 0.8677(4) 0.1938(4) 0.0397(18) Uani d . 1
H H22 1.1888 0.8309 0.1661 0.048 Uiso calc R 1
C C23 1.0796(6) 0.9193(5) 0.2562(5) 0.060(3) Uani d . 1
H H23 1.0191 0.9195 0.2725 0.072 Uiso calc R 1
C C24 1.3492(6) 0.4742(5) 0.2257(5) 0.057(2) Uani d . 1
H H24 1.3612 0.5096 0.1971 0.068 Uiso calc R 1
C C25 0.8841(5) 0.5775(3) 0.1004(3) 0.0216(14) Uani d . 1
C C26 0.8774(5) 0.5145(4) 0.0535(3) 0.0302(15) Uani d . 1
C C27 0.7970(5) 0.5104(4) 0.0016(3) 0.0369(18) Uani d . 1
H H27 0.7409 0.5421 -0.0017 0.044 Uiso calc R 1
C C28 1.2013(6) 0.5400(4) 0.0454(3) 0.0395(19) Uani d . 1
H H28 1.2552 0.5402 0.0807 0.047 Uiso calc R 1
C C29 1.0509(6) 0.5897(4) -0.0123(3) 0.0366(17) Uani d . 1
H H29 1.0008 0.6263 -0.0178 0.044 Uiso calc R 1
C C30 0.9529(6) 0.4615(4) 0.0597(3) 0.0371(18) Uani d . 1
H H30 1.0061 0.4601 0.0954 0.044 Uiso calc R 1
C C31 0.9724(5) 0.7718(3) 0.0688(3) 0.0263(15) Uani d . 1
N N1 0.8940(4) 0.5422(3) 0.2601(2) 0.0246(12) Uani d . 1
N N2 0.6420(4) 0.6853(3) 0.1518(3) 0.0330(14) Uani d . 1
N N3 0.7091(4) 0.7438(3) 0.0342(2) 0.0280(13) Uani d . 1
N N4 1.0923(4) 0.8657(3) 0.2165(3) 0.0278(13) Uani d . 1
N N5 1.1239(5) 0.5892(3) 0.0417(3) 0.0350(14) Uani d . 1
O O1 0.8778(3) 0.6972(2) 0.21182(17) 0.0171(9) Uani d . 1
H H1 0.8408 0.7036 0.2467 0.02 Uiso calc R 1
O O2 1.0849(3) 0.6962(2) 0.20292(18) 0.0185(9) Uani d . 1
H H2 1.1504 0.7017 0.2337 0.022 Uiso calc R 1
O O3 0.7384(3) 0.8195(2) 0.1532(2) 0.0283(11) Uani d . 1
O O4 0.8769(3) 0.8556(2) 0.2248(2) 0.0268(10) Uani d . 1
O O5 1.3066(4) 0.7052(4) 0.2308(3) 0.0631(18) Uani d . 1
O O6 1.2553(4) 0.6904(3) 0.1260(2) 0.0425(13) Uani d . 1
O O7 1.0355(4) 0.7747(2) 0.30884(19) 0.0295(11) Uani d . 1
O O8 1.0282(4) 0.6546(2) 0.32660(19) 0.0289(11) Uani d . 1
O O9 1.1115(4) 0.5453(2) 0.2576(2) 0.0309(11) Uani d . 1
O O10 1.1880(4) 0.5640(3) 0.1755(2) 0.0382(12) Uani d . 1
O O11 0.8064(3) 0.6176(2) 0.09426(19) 0.0270(10) Uani d . 1
O O12 0.9685(3) 0.5845(2) 0.13886(19) 0.0249(10) Uani d . 1
O O13 0.9244(3) 0.7764(2) 0.11468(19) 0.0238(10) Uani d . 1
O O14 1.0387(4) 0.7255(3) 0.0635(2) 0.0377(12) Uani d . 1
Ni Ni1 0.78378(6) 0.72009(4) 0.12771(3) 0.0170(2) Uani d . 1
Ni Ni2 0.98684(6) 0.77927(4) 0.21233(3) 0.0156(2) Uani d . 1
Ni Ni3 0.99299(6) 0.62006(4) 0.23435(3) 0.0166(2) Uani d . 1
Ni Ni4 1.11117(6) 0.64789(5) 0.12434(4) 0.0254(2) Uani d . 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C33 C32 C37 . . 120.0
C33 C32 C31 . . 119.9(5)
C37 C32 C31 . . 119.9(5)
C32 C33 C34 . . 120.0
C32 C33 H33 . . 120.0
C34 C33 H33 . . 120.0
C35 C34 C33 . . 120.0
C35 C34 H34 . . 120.0
C33 C34 H34 . . 120.0
C36 C35 C34 . . 120.0
C36 C35 H35 . . 120.0
C34 C35 H35 . . 120.0
C35 C36 C37 . . 120.0
C35 C36 H36 . . 120.0
C37 C36 H36 . . 120.0
C36 C37 C32 . . 120.0
C36 C37 H37 . . 120.0
C32 C37 H37 . . 120.0
O4 C1 O3 . . 126.6(6)
O4 C1 C2 . . 118.1(5)
O3 C1 C2 . . 115.3(5)
C6 C2 C3 . . 117.2(6)
C6 C2 C1 . . 121.3(6)
C3 C2 C1 . . 121.5(6)
C4 C3 C2 2_655 . 119.4(6)
C4 C3 H3 2_655 . 120.3
C2 C3 H3 . . 120.3
N1 C4 C3 . 2_645 123.4(6)
N1 C4 H4 . . 118.3
C3 C4 H4 2_645 . 118.3
N1 C5 C6 . 2_645 123.0(6)
N1 C5 H5 . . 118.5
C6 C5 H5 2_645 . 118.5
C2 C6 C5 . 2_655 119.9(6)
C2 C6 H6 . . 120.1
C5 C6 H6 2_655 . 120.1
O5 C7 O6 . . 127.3(8)
O5 C7 C8 . 1_655 117.9(7)
O6 C7 C8 . 1_655 114.8(7)
C9 C8 C12 . . 118.4(7)
C9 C8 C7 . 1_455 121.7(7)
C12 C8 C7 . 1_455 119.9(7)
C8 C9 C10 . . 119.4(7)
C8 C9 H9 . . 120.3
C10 C9 H9 . . 120.3
N2 C10 C9 . . 124.9(8)
N2 C10 H10 . . 117.5
C9 C10 H10 . . 117.5
N2 C11 C12 . . 124.1(7)
N2 C11 H11 . . 117.9
C12 C11 H11 . . 117.9
C8 C12 C11 . . 118.2(7)
C8 C12 H12 . . 120.9
C11 C12 H12 . . 120.9
O8 C13 O7 . . 127.6(5)
O8 C13 C14 . . 117.2(5)
O7 C13 C14 . . 115.2(5)
C18 C14 C15 . . 117.1(6)
C18 C14 C13 . . 123.1(6)
C15 C14 C13 . . 119.6(6)
C16 C15 C14 . . 119.0(7)
C16 C15 H15 . . 120.5
C14 C15 H15 . . 120.5
N3 C16 C15 4_676 . 123.4(8)
N3 C16 H16 4_676 . 118.3
C15 C16 H16 . . 118.3
N3 C17 C18 . 4_575 123.5(7)
N3 C17 H17 . . 118.3
C18 C17 H17 4_575 . 118.3
C14 C18 C17 . 4_676 120.7(7)
C14 C18 H18 . . 119.7
C17 C18 H18 4_676 . 119.7
O9 C19 O10 . . 127.4(6)
O9 C19 C20 . . 118.2(6)
O10 C19 C20 . . 114.4(6)
C24 C20 C21 . . 117.1(7)
C24 C20 C19 . . 119.3(7)
C21 C20 C19 . . 123.3(7)
C20 C21 C22 . 2_745 119.7(7)
C20 C21 H21 . . 120.2
C22 C21 H21 2_745 . 120.2
N4 C22 C21 . 2_755 123.4(7)
N4 C22 H22 . . 118.3
C21 C22 H22 2_755 . 118.3
N4 C23 C24 . 2_755 123.8(8)
N4 C23 H23 . . 118.1
C24 C23 H23 2_755 . 118.1
C20 C24 C23 . 2_745 119.6(8)
C20 C24 H24 . . 120.2
C23 C24 H24 2_745 . 120.2
O11 C25 O12 . . 127.5(6)
O11 C25 C26 . . 116.1(5)
O12 C25 C26 . . 116.4(5)
C30 C26 C27 . . 117.3(6)
C30 C26 C25 . . 121.8(6)
C27 C26 C25 . . 120.9(6)
C28 C27 C26 3_765 . 120.9(6)
C28 C27 H27 3_765 . 119.6
C26 C27 H27 . . 119.6
N5 C28 C27 . 3_765 121.9(6)
N5 C28 H28 . . 119.0
C27 C28 H28 3_765 . 119.0
N5 C29 C30 . 3_765 123.1(7)
N5 C29 H29 . . 118.4
C30 C29 H29 3_765 . 118.4
C26 C30 C29 . 3_765 119.4(6)
C26 C30 H30 . . 120.3
C29 C30 H30 3_765 . 120.3
O14 C31 O13 . . 125.6(6)
O14 C31 C32 . . 117.4(6)
O13 C31 C32 . . 117.0(6)
C4 N1 C5 . . 117.1(6)
C4 N1 Ni3 . . 124.1(4)
C5 N1 Ni3 . . 118.6(4)
C10 N2 C11 . . 114.9(7)
C10 N2 Ni1 . . 122.9(5)
C11 N2 Ni1 . . 118.2(5)
C17 N3 C16 . 4_575 115.8(6)
C17 N3 Ni1 . . 123.3(5)
C16 N3 Ni1 4_575 . 120.9(5)
C22 N4 C23 . . 116.5(6)
C22 N4 Ni2 . . 127.7(5)
C23 N4 Ni2 . . 114.7(5)
C28 N5 C29 . . 116.8(6)
C28 N5 Ni4 . . 118.4(4)
C29 N5 Ni4 . . 124.0(5)
Ni1 O1 Ni3 . . 130.0(2)
Ni1 O1 Ni2 . . 98.61(16)
Ni3 O1 Ni2 . . 91.41(16)
Ni1 O1 H1 . . 110.8
Ni3 O1 H1 . . 110.8
Ni2 O1 H1 . . 110.8
Ni4 O2 Ni2 . . 129.55(19)
Ni4 O2 Ni3 . . 101.02(17)
Ni2 O2 Ni3 . . 92.99(17)
Ni4 O2 H2 . . 110.0
Ni2 O2 H2 . . 110.0
Ni3 O2 H2 . . 110.0
C1 O3 Ni1 . . 128.7(4)
C1 O4 Ni2 . . 128.3(4)
C7 O6 Ni4 . . 122.0(5)
C13 O7 Ni2 . . 126.9(4)
C13 O8 Ni3 . . 124.0(4)
C19 O9 Ni3 . . 124.8(4)
C19 O10 Ni4 . . 132.9(5)
C25 O11 Ni1 . . 132.6(4)
C25 O12 Ni3 . . 128.2(4)
C25 O12 Ni4 . . 127.2(4)
Ni3 O12 Ni4 . . 90.43(15)
C31 O13 Ni2 . . 128.6(4)
C31 O13 Ni1 . . 129.0(4)
Ni2 O13 Ni1 . . 93.03(17)
C31 O14 Ni4 . . 131.8(4)
O1 Ni1 O3 . . 95.90(16)
O1 Ni1 O11 . . 91.11(16)
O3 Ni1 O11 . . 171.13(17)
O1 Ni1 N3 . . 170.4(2)
O3 Ni1 N3 . . 88.20(19)
O11 Ni1 N3 . . 85.71(19)
O1 Ni1 N2 . . 97.16(19)
O3 Ni1 N2 . . 83.4(2)
O11 Ni1 N2 . . 90.4(2)
N3 Ni1 N2 . . 91.9(2)
O1 Ni1 O13 . . 80.47(16)
O3 Ni1 O13 . . 84.90(18)
O11 Ni1 O13 . . 101.66(17)
N3 Ni1 O13 . . 91.27(19)
N2 Ni1 O13 . . 167.7(2)
O2 Ni2 O7 . . 89.78(17)
O2 Ni2 O4 . . 173.93(18)
O7 Ni2 O4 . . 88.83(18)
O2 Ni2 O1 . . 84.52(16)
O7 Ni2 O1 . . 92.85(17)
O4 Ni2 O1 . . 89.65(17)
O2 Ni2 N4 . . 98.43(19)
O7 Ni2 N4 . . 85.4(2)
O4 Ni2 N4 . . 87.4(2)
O1 Ni2 N4 . . 176.53(19)
O2 Ni2 O13 . . 90.48(16)
O7 Ni2 O13 . . 173.96(18)
O4 Ni2 O13 . . 90.28(16)
O1 Ni2 O13 . . 81.17(16)
N4 Ni2 O13 . . 100.58(19)
O2 Ni2 Ni3 . . 43.73(11)
O7 Ni2 Ni3 . . 78.69(12)
O4 Ni2 Ni3 . . 130.21(13)
O1 Ni2 Ni3 . . 44.02(11)
N4 Ni2 Ni3 . . 138.10(15)
O13 Ni2 Ni3 . . 97.39(12)
O2 Ni3 O8 . . 94.43(17)
O2 Ni3 O1 . . 84.62(16)
O8 Ni3 O1 . . 91.67(17)
O2 Ni3 O9 . . 93.95(17)
O8 Ni3 O9 . . 87.54(18)
O1 Ni3 O9 . . 178.30(18)
O2 Ni3 N1 . . 176.17(17)
O8 Ni3 N1 . . 89.10(19)
O1 Ni3 N1 . . 93.80(19)
O9 Ni3 N1 . . 87.7(2)
O2 Ni3 O12 . . 82.71(16)
O8 Ni3 O12 . . 175.77(18)
O1 Ni3 O12 . . 91.17(16)
O9 Ni3 O12 . . 89.54(18)
N1 Ni3 O12 . . 93.85(19)
O2 Ni3 Ni2 . . 43.28(11)
O8 Ni3 Ni2 . . 81.05(12)
O1 Ni3 Ni2 . . 44.57(11)
O9 Ni3 Ni2 . . 133.78(14)
N1 Ni3 Ni2 . . 136.26(15)
O12 Ni3 Ni2 . . 98.83(12)
O2 Ni4 O14 . . 95.63(17)
O2 Ni4 O10 . . 91.50(18)
O14 Ni4 O10 . . 172.86(19)
O2 Ni4 O6 . . 97.62(19)
O14 Ni4 O6 . . 93.2(2)
O10 Ni4 O6 . . 85.6(2)
O2 Ni4 N5 . . 173.4(2)
O14 Ni4 N5 . . 85.3(2)
O10 Ni4 N5 . . 87.6(2)
O6 Ni4 N5 . . 88.9(2)
O2 Ni4 O12 . . 79.84(15)
O14 Ni4 O12 . . 98.89(19)
O10 Ni4 O12 . . 82.59(18)
O6 Ni4 O12 . . 167.87(18)
N5 Ni4 O12 . . 93.5(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C32 C33 . 1.39
C32 C37 . 1.39
C32 C31 . 1.486(8)
C33 C34 . 1.39
C33 H33 . 0.93
C34 C35 . 1.39
C34 H34 . 0.93
C35 C36 . 1.39
C35 H35 . 0.93
C36 C37 . 1.39
C36 H36 . 0.93
C37 H37 . 0.93
C1 O4 . 1.248(7)
C1 O3 . 1.253(7)
C1 C2 . 1.500(8)
C2 C6 . 1.365(9)
C2 C3 . 1.392(9)
C3 C4 2_655 1.371(9)
C3 H3 . 0.93
C4 N1 . 1.321(8)
C4 C3 2_645 1.371(9)
C4 H4 . 0.93
C5 N1 . 1.337(8)
C5 C6 2_645 1.375(10)
C5 H5 . 0.93
C6 C5 2_655 1.375(9)
C6 H6 . 0.93
C7 O5 . 1.238(9)
C7 O6 . 1.264(9)
C7 C8 1_655 1.529(11)
C8 C9 . 1.355(11)
C8 C12 . 1.374(11)
C8 C7 1_455 1.528(11)
C9 C10 . 1.378(11)
C9 H9 . 0.93
C10 N2 . 1.334(10)
C10 H10 . 0.93
C11 N2 . 1.333(10)
C11 C12 . 1.408(11)
C11 H11 . 0.93
C12 H12 . 0.93
C13 O8 . 1.234(7)
C13 O7 . 1.264(7)
C13 C14 . 1.507(8)
C14 C18 . 1.339(10)
C14 C15 . 1.377(10)
C15 C16 . 1.374(10)
C15 H15 . 0.93
C16 N3 4_676 1.345(10)
C16 H16 . 0.93
C17 N3 . 1.306(9)
C17 C18 4_575 1.378(10)
C17 H17 . 0.93
C18 C17 4_676 1.378(10)
C18 H18 . 0.93
C19 O9 . 1.230(8)
C19 O10 . 1.256(8)
C19 C20 . 1.517(9)
C20 C24 . 1.366(11)
C20 C21 . 1.372(10)
C21 C22 2_745 1.392(10)
C21 H21 . 0.93
C22 N4 . 1.312(9)
C22 C21 2_755 1.392(10)
C22 H22 . 0.93
C23 N4 . 1.334(9)
C23 C24 2_755 1.377(10)
C23 H23 . 0.93
C24 C23 2_745 1.377(10)
C24 H24 . 0.93
C25 O11 . 1.243(7)
C25 O12 . 1.249(7)
C25 C26 . 1.525(8)
C26 C30 . 1.376(9)
C26 C27 . 1.377(9)
C27 C28 3_765 1.374(9)
C27 H27 . 0.93
C28 N5 . 1.349(9)
C28 C27 3_765 1.374(9)
C28 H28 . 0.93
C29 N5 . 1.350(8)
C29 C30 3_765 1.381(10)
C29 H29 . 0.93
C30 C29 3_765 1.381(10)
C30 H30 . 0.93
C31 O14 . 1.237(8)
C31 O13 . 1.277(8)
N1 Ni3 . 2.079(5)
N2 Ni1 . 2.126(6)
N3 C16 4_575 1.345(10)
N3 Ni1 . 2.103(5)
N4 Ni2 . 2.095(5)
N5 Ni4 . 2.118(5)
O1 Ni1 . 2.023(4)
O1 Ni3 . 2.055(4)
O1 Ni2 . 2.075(4)
O1 H1 . 0.98
O2 Ni4 . 2.002(4)
O2 Ni2 . 2.030(4)
O2 Ni3 . 2.047(4)
O2 H2 . 0.98
O3 Ni1 . 2.028(4)
O4 Ni2 . 2.065(4)
O6 Ni4 . 2.039(5)
O7 Ni2 . 2.052(4)
O8 Ni3 . 2.050(4)
O9 Ni3 . 2.058(4)
O10 Ni4 . 2.038(5)
O11 Ni1 . 2.055(4)
O12 Ni3 . 2.122(4)
O12 Ni4 . 2.278(4)
O13 Ni2 . 2.102(4)
O13 Ni1 . 2.181(4)
O14 Ni4 . 2.037(5)
Ni2 Ni3 . 2.9567(10)
