#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:28:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179724 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002436.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_7002436
loop_
_publ_author_name
'Labisbal, Elena'
'Rodríguez, Laura'
'Souto, Oscar'
'Sousa-Pedrares, Antonio'
'García-Vázquez, José Arturo'
'Romero, Jaime'
'Sousa, Antonio'
'Yáñez, Matilde'
'Orallo, Francisco'
'Real, José A.'
_publ_section_title
;
 Electrochemical synthesis and structural characterization of Co(II),
 Ni(II) and Cu(II) complexes of
 N,N-bis(4,5-dimethyl-2-hydroxybenzyl)-N-(2-pyridylmethyl)amine
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8644
_journal_page_last               8656
_journal_paper_doi               10.1039/b907539a
_journal_year                    2009
_chemical_formula_sum            'C72 H78 N6 Ni3 O6'
_chemical_formula_weight         1299.53
_chemical_name_common
;
m2-N,N-bis(4,5-Dimethyl-2-oxobenzyl)-N-(2-
pyridylmethyl)amine, m3-N,N-bis(4,5-Dimethyl-2-oxobenzyl)-N-(2-
pyridylmethyl)amine, (m2, m3)-N,N-bis(4,5-Dimethyl-2-oxobenzyl)-N-(2-
pyridylmethyl)amine-tri-nickel(ii)
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 101.747(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   51.673(9)
_cell_length_b                   13.205(2)
_cell_length_c                   21.820(4)
_cell_measurement_reflns_used    1004
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.195
_cell_measurement_theta_min      2.915
_cell_volume                     14577(4)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            62460
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.7915
_exptl_absorpt_correction_T_min  0.7464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. SADABS: Program for absorption correction
using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         14836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                11217
_reflns_number_total             14836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907539a.txt
_cod_data_source_block           Compound2
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7002436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ni1 Ni 0.628529(5) 0.884095(19) 0.661564(12) 0.01792(7) Uani 1 1 d . . .
Ni2 Ni 0.620481(5) 1.108704(19) 0.585337(12) 0.01787(7) Uani 1 1 d . . .
Ni3 Ni 0.659431(5) 1.067438(19) 0.693100(12) 0.01835(7) Uani 1 1 d . . .
O1 O 0.59078(3) 0.88292(11) 0.61168(7) 0.0246(3) Uani 1 1 d . . .
O2 O 0.66200(3) 0.92142(10) 0.72193(6) 0.0211(3) Uani 1 1 d . . .
O3 O 0.58806(3) 1.02705(11) 0.54793(7) 0.0267(3) Uani 1 1 d . . .
O4 O 0.64636(2) 0.98737(10) 0.60407(6) 0.0188(3) Uani 1 1 d . . .
O5 O 0.61934(2) 1.04246(10) 0.67919(6) 0.0195(3) Uani 1 1 d . . .
O6 O 0.65243(3) 1.18566(10) 0.63437(6) 0.0222(3) Uani 1 1 d . . .
N1 N 0.61738(3) 0.78209(12) 0.72691(7) 0.0194(4) Uani 1 1 d . . .
N2 N 0.63217(3) 0.74961(13) 0.61625(8) 0.0218(4) Uani 1 1 d . . .
N3 N 0.62841(3) 1.13213(12) 0.49729(8) 0.0201(4) Uani 1 1 d . . .
N4 N 0.59784(3) 1.23646(13) 0.56568(8) 0.0232(4) Uani 1 1 d . . .
N5 N 0.65845(3) 1.15286(13) 0.77166(8) 0.0233(4) Uani 1 1 d . . .
N6 N 0.69879(3) 1.10605(13) 0.71098(8) 0.0234(4) Uani 1 1 d . . .
C1 C 0.57403(4) 0.80272(15) 0.60528(10) 0.0226(4) Uani 1 1 d . . .
C2 C 0.57234(4) 0.74727(16) 0.65904(10) 0.0228(4) Uani 1 1 d . . .
C3 C 0.55448(4) 0.66755(16) 0.65237(11) 0.0275(5) Uani 1 1 d . . .
H3 H 0.5532 0.6287 0.6883 0.033 Uiso 1 1 calc R . .
C4 C 0.53839(4) 0.64211(16) 0.59556(11) 0.0290(5) Uani 1 1 d . . .
C5 C 0.54070(4) 0.69707(17) 0.54212(11) 0.0299(5) Uani 1 1 d . . .
C6 C 0.55886(4) 0.77621(16) 0.54769(10) 0.0255(5) Uani 1 1 d . . .
H6 H 0.5609 0.8126 0.5114 0.031 Uiso 1 1 calc R . .
C7 C 0.51755(5) 0.56090(19) 0.59206(13) 0.0421(6) Uani 1 1 d . . .
H7A H 0.5201 0.5249 0.6321 0.063 Uiso 1 1 calc R . .
H7B H 0.5190 0.5130 0.5587 0.063 Uiso 1 1 calc R . .
H7C H 0.5000 0.5921 0.5831 0.063 Uiso 1 1 calc R . .
C8 C 0.52325(5) 0.6750(2) 0.47869(12) 0.0438(6) Uani 1 1 d . . .
H8A H 0.5261 0.6052 0.4665 0.066 Uiso 1 1 calc R . .
H8B H 0.5277 0.7217 0.4475 0.066 Uiso 1 1 calc R . .
H8C H 0.5047 0.6839 0.4812 0.066 Uiso 1 1 calc R . .
C9 C 0.58796(4) 0.78060(17) 0.72150(10) 0.0245(5) Uani 1 1 d . . .
H9A H 0.5821 0.8495 0.7303 0.029 Uiso 1 1 calc R . .
H9B H 0.5838 0.7348 0.7541 0.029 Uiso 1 1 calc R . .
C10 C 0.62921(4) 0.81323(16) 0.79255(9) 0.0227(4) Uani 1 1 d . . .
H10A H 0.6229 0.7659 0.8215 0.027 Uiso 1 1 calc R . .
H10B H 0.6224 0.8814 0.7998 0.027 Uiso 1 1 calc R . .
C11 C 0.67355(4) 0.87673(15) 0.77567(9) 0.0214(4) Uani 1 1 d . . .
C12 C 0.70054(4) 0.89035(16) 0.79995(10) 0.0246(5) Uani 1 1 d . . .
H12 H 0.7106 0.9306 0.7773 0.030 Uiso 1 1 calc R . .
C13 C 0.71318(4) 0.84669(17) 0.85638(10) 0.0277(5) Uani 1 1 d . . .
C14 C 0.69904(4) 0.78235(17) 0.88819(10) 0.0279(5) Uani 1 1 d . . .
C15 C 0.67235(4) 0.76815(16) 0.86341(10) 0.0260(5) Uani 1 1 d . . .
H15 H 0.6627 0.7233 0.8844 0.031 Uiso 1 1 calc R . .
C16 C 0.65897(4) 0.81624(16) 0.80928(9) 0.0220(4) Uani 1 1 d . . .
C17 C 0.71173(5) 0.7341(2) 0.94991(11) 0.0397(6) Uani 1 1 d . . .
H17A H 0.6989 0.6900 0.9641 0.060 Uiso 1 1 calc R . .
H17B H 0.7175 0.7871 0.9812 0.060 Uiso 1 1 calc R . .
H17C H 0.7270 0.6939 0.9444 0.060 Uiso 1 1 calc R . .
C18 C 0.74178(5) 0.87425(19) 0.88316(12) 0.0395(6) Uani 1 1 d . . .
H18A H 0.7487 0.9157 0.8529 0.059 Uiso 1 1 calc R . .
H18B H 0.7523 0.8123 0.8919 0.059 Uiso 1 1 calc R . .
H18C H 0.7428 0.9125 0.9221 0.059 Uiso 1 1 calc R . .
C19 C 0.62711(4) 0.67931(16) 0.71478(10) 0.0241(5) Uani 1 1 d . . .
H19A H 0.6156 0.6274 0.7283 0.029 Uiso 1 1 calc R . .
H19B H 0.6453 0.6700 0.7394 0.029 Uiso 1 1 calc R . .
C20 C 0.62708(4) 0.66570(16) 0.64650(10) 0.0223(4) Uani 1 1 d . . .
C21 C 0.62286(4) 0.57269(17) 0.61670(11) 0.0298(5) Uani 1 1 d . . .
H21 H 0.6197 0.5139 0.6391 0.036 Uiso 1 1 calc R . .
C22 C 0.62338(5) 0.56716(19) 0.55390(12) 0.0391(6) Uani 1 1 d . . .
H22 H 0.6208 0.5040 0.5327 0.047 Uiso 1 1 calc R . .
C23 C 0.62756(5) 0.65310(19) 0.52219(11) 0.0351(6) Uani 1 1 d . . .
H23 H 0.6276 0.6508 0.4787 0.042 Uiso 1 1 calc R . .
C24 C 0.63177(4) 0.74284(17) 0.55465(10) 0.0269(5) Uani 1 1 d . . .
H24 H 0.6345 0.8026 0.5326 0.032 Uiso 1 1 calc R . .
C25 C 0.57258(4) 1.05412(15) 0.49210(10) 0.0238(5) Uani 1 1 d . . .
C26 C 0.54550(4) 1.06672(17) 0.48546(10) 0.0272(5) Uani 1 1 d . . .
H26 H 0.5374 1.0522 0.5199 0.033 Uiso 1 1 calc R . .
C27 C 0.52997(4) 1.10017(17) 0.42955(11) 0.0298(5) Uani 1 1 d . . .
C28 C 0.54188(4) 1.12177(18) 0.37884(11) 0.0335(5) Uani 1 1 d . . .
C29 C 0.56888(5) 1.10680(17) 0.38557(11) 0.0318(5) Uani 1 1 d . . .
H29 H 0.5770 1.1202 0.3511 0.038 Uiso 1 1 calc R . .
C30 C 0.58437(4) 1.07256(16) 0.44166(10) 0.0241(5) Uani 1 1 d . . .
C31 C 0.50080(5) 1.1152(2) 0.42511(13) 0.0446(7) Uani 1 1 d . . .
H31A H 0.4964 1.1015 0.4659 0.067 Uiso 1 1 calc R . .
H31B H 0.4910 1.0688 0.3938 0.067 Uiso 1 1 calc R . .
H31C H 0.4961 1.1852 0.4127 0.067 Uiso 1 1 calc R . .
C32 C 0.52582(5) 1.1606(3) 0.31753(13) 0.0576(8) Uani 1 1 d . . .
H32A H 0.5370 1.1642 0.2864 0.086 Uiso 1 1 calc R . .
H32B H 0.5190 1.2283 0.3238 0.086 Uiso 1 1 calc R . .
H32C H 0.5110 1.1146 0.3027 0.086 Uiso 1 1 calc R . .
C33 C 0.61383(4) 1.06011(17) 0.45000(10) 0.0254(5) Uani 1 1 d . . .
H33A H 0.6187 0.9899 0.4634 0.031 Uiso 1 1 calc R . .
H33B H 0.6191 1.0716 0.4094 0.031 Uiso 1 1 calc R . .
C34 C 0.65718(4) 1.12104(15) 0.49997(10) 0.0221(4) Uani 1 1 d . . .
H34A H 0.6665 1.1724 0.5294 0.027 Uiso 1 1 calc R . .
H34B H 0.6606 1.1372 0.4580 0.027 Uiso 1 1 calc R . .
C35 C 0.66548(4) 0.96374(15) 0.57149(9) 0.0180(4) Uani 1 1 d . . .
C36 C 0.68250(4) 0.88200(15) 0.59157(9) 0.0195(4) Uani 1 1 d . . .
H36 H 0.6806 0.8462 0.6282 0.023 Uiso 1 1 calc R . .
C37 C 0.70185(4) 0.85160(15) 0.56021(10) 0.0212(4) Uani 1 1 d . . .
C38 C 0.70503(4) 0.90327(16) 0.50613(10) 0.0232(5) Uani 1 1 d . . .
C39 C 0.68876(4) 0.98602(16) 0.48750(10) 0.0231(4) Uani 1 1 d . . .
H39 H 0.6909 1.0222 0.4512 0.028 Uiso 1 1 calc R . .
C40 C 0.66931(4) 1.01904(15) 0.51941(9) 0.0193(4) Uani 1 1 d . . .
C41 C 0.71946(4) 0.76274(17) 0.58398(11) 0.0287(5) Uani 1 1 d . . .
H41A H 0.7159 0.7404 0.6243 0.043 Uiso 1 1 calc R . .
H41B H 0.7380 0.7832 0.5893 0.043 Uiso 1 1 calc R . .
H41C H 0.7159 0.7070 0.5538 0.043 Uiso 1 1 calc R . .
C42 C 0.72575(4) 0.87162(18) 0.47021(11) 0.0317(5) Uani 1 1 d . . .
H42A H 0.7247 0.9155 0.4335 0.047 Uiso 1 1 calc R . .
H42B H 0.7227 0.8012 0.4565 0.047 Uiso 1 1 calc R . .
H42C H 0.7433 0.8777 0.4972 0.047 Uiso 1 1 calc R . .
C43 C 0.62050(4) 1.23802(15) 0.47910(10) 0.0237(5) Uani 1 1 d . . .
H43A H 0.6146 1.2417 0.4330 0.028 Uiso 1 1 calc R . .
H43B H 0.6360 1.2829 0.4913 0.028 Uiso 1 1 calc R . .
C44 C 0.59860(4) 1.27523(16) 0.50937(10) 0.0241(5) Uani 1 1 d . . .
C45 C 0.58121(5) 1.35008(19) 0.48224(12) 0.0378(6) Uani 1 1 d . . .
H45 H 0.5817 1.3751 0.4417 0.045 Uiso 1 1 calc R . .
C46 C 0.56318(5) 1.3876(2) 0.51508(14) 0.0529(8) Uani 1 1 d . . .
H46 H 0.5513 1.4401 0.4979 0.063 Uiso 1 1 calc R . .
C47 C 0.56254(5) 1.3482(2) 0.57313(14) 0.0502(8) Uani 1 1 d . . .
H47 H 0.5502 1.3728 0.5964 0.060 Uiso 1 1 calc R . .
C48 C 0.58005(4) 1.27256(18) 0.59704(11) 0.0336(5) Uani 1 1 d . . .
H48 H 0.5795 1.2451 0.6370 0.040 Uiso 1 1 calc R . .
C49 C 0.60342(4) 1.06716(15) 0.71954(10) 0.0209(4) Uani 1 1 d . . .
C50 C 0.61325(4) 1.09423(16) 0.78227(10) 0.0242(5) Uani 1 1 d . . .
C51 C 0.59533(5) 1.12054(16) 0.81921(11) 0.0287(5) Uani 1 1 d . . .
H51 H 0.6021 1.1398 0.8614 0.034 Uiso 1 1 calc R . .
C52 C 0.56821(5) 1.12021(17) 0.79804(11) 0.0317(5) Uani 1 1 d . . .
C53 C 0.55828(4) 1.09455(17) 0.73486(12) 0.0315(5) Uani 1 1 d . . .
C54 C 0.57605(4) 1.06797(16) 0.69755(11) 0.0260(5) Uani 1 1 d . . .
H54 H 0.5693 1.0495 0.6552 0.031 Uiso 1 1 calc R . .
C55 C 0.54998(5) 1.1497(2) 0.84147(13) 0.0486(7) Uani 1 1 d . . .
H55A H 0.5605 1.1711 0.8819 0.073 Uiso 1 1 calc R . .
H55B H 0.5391 1.0913 0.8477 0.073 Uiso 1 1 calc R . .
H55C H 0.5385 1.2055 0.8229 0.073 Uiso 1 1 calc R . .
C56 C 0.52918(5) 1.0979(2) 0.70718(14) 0.0500(7) Uani 1 1 d . . .
H56A H 0.5263 1.0833 0.6623 0.075 Uiso 1 1 calc R . .
H56B H 0.5223 1.1653 0.7135 0.075 Uiso 1 1 calc R . .
H56C H 0.5200 1.0471 0.7277 0.075 Uiso 1 1 calc R . .
C57 C 0.64250(4) 1.09946(16) 0.81122(10) 0.0253(5) Uani 1 1 d . . .
H57A H 0.6448 1.1345 0.8521 0.030 Uiso 1 1 calc R . .
H57B H 0.6494 1.0297 0.8192 0.030 Uiso 1 1 calc R . .
C58 C 0.64652(4) 1.25541(16) 0.75405(10) 0.0256(5) Uani 1 1 d . . .
H58A H 0.6278 1.2463 0.7328 0.031 Uiso 1 1 calc R . .
H58B H 0.6467 1.2946 0.7928 0.031 Uiso 1 1 calc R . .
C59 C 0.66111(4) 1.27959(15) 0.65212(10) 0.0221(4) Uani 1 1 d . . .
C60 C 0.67250(4) 1.34159(16) 0.61324(10) 0.0269(5) Uani 1 1 d . . .
H60 H 0.6732 1.3181 0.5724 0.032 Uiso 1 1 calc R . .
C61 C 0.68294(4) 1.43657(16) 0.63167(11) 0.0279(5) Uani 1 1 d . . .
C62 C 0.68236(4) 1.47148(16) 0.69187(11) 0.0270(5) Uani 1 1 d . . .
C63 C 0.67099(4) 1.41024(16) 0.73065(11) 0.0268(5) Uani 1 1 d . . .
H63 H 0.6705 1.4338 0.7715 0.032 Uiso 1 1 calc R . .
C64 C 0.66029(4) 1.31552(16) 0.71226(10) 0.0234(4) Uani 1 1 d . . .
C65 C 0.69381(5) 1.57292(17) 0.71424(12) 0.0355(6) Uani 1 1 d . . .
H65A H 0.6913 1.5850 0.7569 0.053 Uiso 1 1 calc R . .
H65B H 0.6849 1.6262 0.6865 0.053 Uiso 1 1 calc R . .
H65C H 0.7127 1.5736 0.7139 0.053 Uiso 1 1 calc R . .
C66 C 0.69402(5) 1.50085(18) 0.58621(12) 0.0391(6) Uani 1 1 d . . .
H66A H 0.6943 1.4617 0.5482 0.059 Uiso 1 1 calc R . .
H66B H 0.7121 1.5216 0.6054 0.059 Uiso 1 1 calc R . .
H66C H 0.6830 1.5611 0.5755 0.059 Uiso 1 1 calc R . .
C67 C 0.68599(4) 1.16314(18) 0.80566(10) 0.0287(5) Uani 1 1 d . . .
H67A H 0.6904 1.1057 0.8351 0.034 Uiso 1 1 calc R . .
H67B H 0.6878 1.2264 0.8305 0.034 Uiso 1 1 calc R . .
C68 C 0.70507(4) 1.16525(16) 0.76225(10) 0.0266(5) Uani 1 1 d . . .
C69 C 0.72841(4) 1.22038(18) 0.77538(11) 0.0342(5) Uani 1 1 d . . .
H69 H 0.7323 1.2629 0.8112 0.041 Uiso 1 1 calc R . .
C70 C 0.74587(5) 1.21246(19) 0.73560(12) 0.0388(6) Uani 1 1 d . . .
H70 H 0.7620 1.2494 0.7437 0.047 Uiso 1 1 calc R . .
C71 C 0.73969(4) 1.15057(18) 0.68416(12) 0.0338(5) Uani 1 1 d . . .
H71 H 0.7517 1.1428 0.6569 0.041 Uiso 1 1 calc R . .
C72 C 0.71581(4) 1.09955(17) 0.67236(11) 0.0290(5) Uani 1 1 d . . .
H72 H 0.7114 1.0588 0.6359 0.035 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni1 O1 163.18(6) . . ?
O2 Ni1 N2 112.05(6) . . ?
O1 Ni1 N2 84.71(6) . . ?
O2 Ni1 N1 91.74(6) . . ?
O1 Ni1 N1 89.58(6) . . ?
N2 Ni1 N1 80.75(6) . . ?
O2 Ni1 O4 79.38(5) . . ?
O1 Ni1 O4 99.71(5) . . ?
N2 Ni1 O4 99.93(6) . . ?
N1 Ni1 O4 170.71(6) . . ?
O2 Ni1 O5 80.77(5) . . ?
O1 Ni1 O5 83.27(5) . . ?
N2 Ni1 O5 161.70(6) . . ?
N1 Ni1 O5 112.86(6) . . ?
O4 Ni1 O5 68.70(5) . . ?
O2 Ni1 Ni3 44.14(4) . . ?
O1 Ni1 Ni3 123.71(4) . . ?
N2 Ni1 Ni3 137.12(5) . . ?
N1 Ni1 Ni3 125.49(5) . . ?
O4 Ni1 Ni3 48.59(4) . . ?
O5 Ni1 Ni3 44.98(3) . . ?
O3 Ni2 O6 172.50(6) . . ?
O3 Ni2 N4 87.92(6) . . ?
O6 Ni2 N4 93.79(6) . . ?
O3 Ni2 N3 90.54(6) . . ?
O6 Ni2 N3 96.90(6) . . ?
N4 Ni2 N3 83.97(7) . . ?
O3 Ni2 O4 96.64(6) . . ?
O6 Ni2 O4 82.03(5) . . ?
N4 Ni2 O4 174.71(6) . . ?
N3 Ni2 O4 93.26(6) . . ?
O3 Ni2 O5 89.25(5) . . ?
O6 Ni2 O5 83.36(5) . . ?
N4 Ni2 O5 113.15(6) . . ?
N3 Ni2 O5 162.85(6) . . ?
O4 Ni2 O5 69.74(5) . . ?
O3 Ni2 Ni3 128.79(4) . . ?
O6 Ni2 Ni3 45.31(4) . . ?
N4 Ni2 Ni3 127.89(5) . . ?
N3 Ni2 Ni3 124.12(5) . . ?
O4 Ni2 Ni3 50.51(4) . . ?
O5 Ni2 Ni3 46.28(3) . . ?
O6 Ni3 O2 158.75(6) . . ?
O6 Ni3 N6 88.34(6) . . ?
O2 Ni3 N6 100.23(6) . . ?
O6 Ni3 O5 89.15(5) . . ?
O2 Ni3 O5 83.89(5) . . ?
N6 Ni3 O5 174.25(6) . . ?
O6 Ni3 N5 94.22(6) . . ?
O2 Ni3 N5 105.90(6) . . ?
N6 Ni3 N5 84.11(7) . . ?
O5 Ni3 N5 90.91(6) . . ?
O6 Ni3 O4 80.00(5) . . ?
O2 Ni3 O4 78.76(5) . . ?
N6 Ni3 O4 113.70(6) . . ?
O5 Ni3 O4 70.91(5) . . ?
N5 Ni3 O4 160.86(6) . . ?
O6 Ni3 Ni2 46.47(4) . . ?
O2 Ni3 Ni2 115.71(4) . . ?
N6 Ni3 Ni2 128.39(5) . . ?
O5 Ni3 Ni2 51.82(4) . . ?
N5 Ni3 Ni2 116.97(5) . . ?
O4 Ni3 Ni2 46.83(4) . . ?
O6 Ni3 Ni1 118.58(4) . . ?
O2 Ni3 Ni1 43.76(4) . . ?
N6 Ni3 Ni1 136.61(5) . . ?
O5 Ni3 Ni1 48.95(4) . . ?
N5 Ni3 Ni1 123.21(5) . . ?
O4 Ni3 Ni1 48.18(3) . . ?
Ni2 Ni3 Ni1 72.474(12) . . ?
C1 O1 Ni1 125.72(12) . . ?
C11 O2 Ni1 129.49(13) . . ?
C11 O2 Ni3 132.92(13) . . ?
Ni1 O2 Ni3 92.10(6) . . ?
C25 O3 Ni2 120.62(12) . . ?
C35 O4 Ni2 125.44(12) . . ?
C35 O4 Ni1 126.29(12) . . ?
Ni2 O4 Ni1 105.41(5) . . ?
C35 O4 Ni3 116.49(11) . . ?
Ni2 O4 Ni3 82.66(5) . . ?
Ni1 O4 Ni3 83.22(5) . . ?
C49 O5 Ni3 126.08(12) . . ?
C49 O5 Ni1 121.47(12) . . ?
Ni3 O5 Ni1 86.07(5) . . ?
C49 O5 Ni2 129.04(12) . . ?
Ni3 O5 Ni2 81.90(5) . . ?
Ni1 O5 Ni2 99.50(5) . . ?
C59 O6 Ni3 121.75(12) . . ?
C59 O6 Ni2 142.48(12) . . ?
Ni3 O6 Ni2 88.22(5) . . ?
C19 N1 C10 109.49(15) . . ?
C19 N1 C9 110.32(16) . . ?
C10 N1 C9 106.79(15) . . ?
C19 N1 Ni1 108.12(12) . . ?
C10 N1 Ni1 110.76(12) . . ?
C9 N1 Ni1 111.37(12) . . ?
C24 N2 C20 118.19(18) . . ?
C24 N2 Ni1 123.61(15) . . ?
C20 N2 Ni1 115.41(13) . . ?
C34 N3 C43 108.79(15) . . ?
C34 N3 C33 109.02(15) . . ?
C43 N3 C33 110.01(16) . . ?
C34 N3 Ni2 109.60(12) . . ?
C43 N3 Ni2 107.02(12) . . ?
C33 N3 Ni2 112.33(12) . . ?
C44 N4 C48 118.94(18) . . ?
C44 N4 Ni2 112.64(13) . . ?
C48 N4 Ni2 127.43(15) . . ?
C67 N5 C57 110.15(16) . . ?
C67 N5 C58 110.46(17) . . ?
C57 N5 C58 109.17(16) . . ?
C67 N5 Ni3 106.55(13) . . ?
C57 N5 Ni3 109.49(12) . . ?
C58 N5 Ni3 110.99(12) . . ?
C72 N6 C68 118.75(18) . . ?
C72 N6 Ni3 128.03(15) . . ?
C68 N6 Ni3 111.27(14) . . ?
O1 C1 C6 121.50(19) . . ?
O1 C1 C2 117.98(18) . . ?
C6 C1 C2 120.52(19) . . ?
C3 C2 C1 117.5(2) . . ?
C3 C2 C9 122.71(19) . . ?
C1 C2 C9 119.57(18) . . ?
C4 C3 C2 122.9(2) . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 C7 120.6(2) . . ?
C5 C4 C7 120.5(2) . . ?
C6 C5 C4 119.1(2) . . ?
C6 C5 C8 119.2(2) . . ?
C4 C5 C8 121.6(2) . . ?
C1 C6 C5 121.1(2) . . ?
N1 C9 C2 115.07(16) . . ?
N1 C10 C16 115.92(16) . . ?
O2 C11 C12 120.46(19) . . ?
O2 C11 C16 121.17(18) . . ?
C12 C11 C16 118.36(19) . . ?
C13 C12 C11 122.2(2) . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 C18 121.5(2) . . ?
C12 C13 C18 119.0(2) . . ?
C15 C14 C13 117.93(19) . . ?
C15 C14 C17 120.4(2) . . ?
C13 C14 C17 121.6(2) . . ?
C14 C15 C16 123.4(2) . . ?
C15 C16 C11 118.42(19) . . ?
C15 C16 C10 119.92(19) . . ?
C11 C16 C10 121.22(18) . . ?
N1 C19 C20 110.69(16) . . ?
N2 C20 C21 121.9(2) . . ?
N2 C20 C19 115.38(18) . . ?
C21 C20 C19 122.7(2) . . ?
C22 C21 C20 118.7(2) . . ?
C23 C22 C21 119.7(2) . . ?
C22 C23 C24 118.6(2) . . ?
N2 C24 C23 122.8(2) . . ?
O3 C25 C30 118.94(18) . . ?
O3 C25 C26 121.42(19) . . ?
C30 C25 C26 119.61(19) . . ?
C25 C26 C27 121.3(2) . . ?
C26 C27 C28 119.4(2) . . ?
C26 C27 C31 119.4(2) . . ?
C28 C27 C31 121.2(2) . . ?
C29 C28 C27 118.8(2) . . ?
C29 C28 C32 120.1(2) . . ?
C27 C28 C32 121.2(2) . . ?
C28 C29 C30 121.7(2) . . ?
C25 C30 C29 119.2(2) . . ?
C25 C30 C33 118.88(18) . . ?
C29 C30 C33 121.8(2) . . ?
N3 C33 C30 111.75(17) . . ?
N3 C34 C40 117.04(16) . . ?
O4 C35 C40 122.74(17) . . ?
O4 C35 C36 119.12(17) . . ?
C40 C35 C36 118.12(17) . . ?
C37 C36 C35 122.63(19) . . ?
C36 C37 C38 119.78(19) . . ?
C36 C37 C41 120.12(19) . . ?
C38 C37 C41 120.10(18) . . ?
C39 C38 C37 117.50(18) . . ?
C39 C38 C42 121.16(19) . . ?
C37 C38 C42 121.33(19) . . ?
C38 C39 C40 123.47(19) . . ?
C35 C40 C39 118.37(18) . . ?
C35 C40 C34 125.10(17) . . ?
C39 C40 C34 115.85(17) . . ?
N3 C43 C44 112.36(17) . . ?
N4 C44 C45 121.8(2) . . ?
N4 C44 C43 116.31(18) . . ?
C45 C44 C43 121.7(2) . . ?
C46 C45 C44 118.9(2) . . ?
C47 C46 C45 119.2(2) . . ?
C46 C47 C48 119.1(2) . . ?
N4 C48 C47 122.0(2) . . ?
O5 C49 C54 118.84(18) . . ?
O5 C49 C50 122.98(18) . . ?
C54 C49 C50 118.16(18) . . ?
C51 C50 C49 118.5(2) . . ?
C51 C50 C57 118.2(2) . . ?
C49 C50 C57 123.31(18) . . ?
C52 C51 C50 123.7(2) . . ?
C51 C52 C53 118.0(2) . . ?
C51 C52 C55 120.4(2) . . ?
C53 C52 C55 121.5(2) . . ?
C54 C53 C52 118.7(2) . . ?
C54 C53 C56 119.9(2) . . ?
C52 C53 C56 121.4(2) . . ?
C53 C54 C49 122.9(2) . . ?
N5 C57 C50 113.76(17) . . ?
C64 C58 N5 114.38(17) . . ?
O6 C59 C60 121.53(19) . . ?
O6 C59 C64 120.49(18) . . ?
C60 C59 C64 117.88(19) . . ?
C61 C60 C59 122.7(2) . . ?
C60 C61 C62 119.2(2) . . ?
C60 C61 C66 119.7(2) . . ?
C62 C61 C66 121.1(2) . . ?
C63 C62 C61 118.3(2) . . ?
C63 C62 C65 120.6(2) . . ?
C61 C62 C65 121.1(2) . . ?
C62 C63 C64 122.8(2) . . ?
C63 C64 C59 119.1(2) . . ?
C63 C64 C58 120.77(19) . . ?
C59 C64 C58 119.98(18) . . ?
N5 C67 C68 112.08(17) . . ?
N6 C68 C69 121.8(2) . . ?
N6 C68 C67 115.77(18) . . ?
C69 C68 C67 122.3(2) . . ?
C70 C69 C68 118.9(2) . . ?
C71 C70 C69 119.2(2) . . ?
C70 C71 C72 119.5(2) . . ?
N6 C72 C71 121.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 2.0103(14) . ?
Ni1 O1 2.0313(14) . ?
Ni1 N2 2.0598(17) . ?
Ni1 N1 2.1245(16) . ?
Ni1 O4 2.1801(13) . ?
Ni1 O5 2.1956(14) . ?
Ni1 Ni3 2.9047(5) . ?
Ni2 O3 2.0195(14) . ?
Ni2 O6 2.0452(14) . ?
Ni2 N4 2.0480(17) . ?
Ni2 N3 2.0676(17) . ?
Ni2 O4 2.0734(13) . ?
Ni2 O5 2.2386(14) . ?
Ni2 Ni3 2.8195(5) . ?
Ni3 O6 2.0053(14) . ?
Ni3 O2 2.0241(14) . ?
Ni3 N6 2.0555(17) . ?
Ni3 O5 2.0582(13) . ?
Ni3 N5 2.0612(17) . ?
Ni3 O4 2.1939(14) . ?
O1 C1 1.357(2) . ?
O2 C11 1.340(2) . ?
O3 C25 1.362(2) . ?
O4 C35 1.366(2) . ?
O5 C49 1.361(2) . ?
O6 C59 1.349(2) . ?
N1 C19 1.490(3) . ?
N1 C10 1.496(2) . ?
N1 C9 1.501(2) . ?
N2 C24 1.343(3) . ?
N2 C20 1.343(3) . ?
N3 C34 1.483(2) . ?
N3 C43 1.488(2) . ?
N3 C33 1.490(3) . ?
N4 C44 1.339(3) . ?
N4 C48 1.341(3) . ?
N5 C67 1.471(3) . ?
N5 C57 1.487(3) . ?
N5 C58 1.505(3) . ?
N6 C72 1.339(3) . ?
N6 C68 1.349(3) . ?
C1 C6 1.384(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.388(3) . ?
C2 C9 1.501(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.399(3) . ?
C4 C7 1.511(3) . ?
C5 C6 1.393(3) . ?
C5 C8 1.518(3) . ?
C10 C16 1.507(3) . ?
C11 C12 1.399(3) . ?
C11 C16 1.403(3) . ?
C12 C13 1.396(3) . ?
C13 C14 1.394(3) . ?
C13 C18 1.519(3) . ?
C14 C15 1.387(3) . ?
C14 C17 1.513(3) . ?
C15 C16 1.394(3) . ?
C19 C20 1.500(3) . ?
C20 C21 1.386(3) . ?
C21 C22 1.378(3) . ?
C22 C23 1.369(3) . ?
C23 C24 1.375(3) . ?
C25 C30 1.384(3) . ?
C25 C26 1.387(3) . ?
C26 C27 1.389(3) . ?
C27 C28 1.401(3) . ?
C27 C31 1.504(3) . ?
C28 C29 1.387(3) . ?
C28 C32 1.513(3) . ?
C29 C30 1.394(3) . ?
C30 C33 1.505(3) . ?
C34 C40 1.509(3) . ?
C35 C40 1.398(3) . ?
C35 C36 1.405(3) . ?
C36 C37 1.381(3) . ?
C37 C38 1.401(3) . ?
C37 C41 1.511(3) . ?
C38 C39 1.388(3) . ?
C38 C42 1.509(3) . ?
C39 C40 1.404(3) . ?
C43 C44 1.504(3) . ?
C44 C45 1.385(3) . ?
C45 C46 1.378(3) . ?
C46 C47 1.376(4) . ?
C47 C48 1.377(3) . ?
C49 C54 1.398(3) . ?
C49 C50 1.406(3) . ?
C50 C51 1.390(3) . ?
C50 C57 1.516(3) . ?
C51 C52 1.383(3) . ?
C52 C53 1.411(3) . ?
C52 C55 1.517(3) . ?
C53 C54 1.390(3) . ?
C53 C56 1.503(3) . ?
C58 C64 1.494(3) . ?
C59 C60 1.393(3) . ?
C59 C64 1.404(3) . ?
C60 C61 1.392(3) . ?
C61 C62 1.398(3) . ?
C61 C66 1.505(3) . ?
C62 C63 1.385(3) . ?
C62 C65 1.505(3) . ?
C63 C64 1.393(3) . ?
C67 C68 1.500(3) . ?
C68 C69 1.388(3) . ?
C69 C70 1.377(3) . ?
C70 C71 1.373(3) . ?
C71 C72 1.383(3) . ?
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
1 0.000 0.049 0.250 900.4 198.9
2 0.000 -0.049 0.750 902.4 198.6
3 0.505 0.142 0.573 21.7 -1.0
4 0.495 0.142 0.927 21.9 -0.9
5 0.500 0.451 0.750 899.9 198.8
6 0.407 0.154 0.545 7.5 -0.6
7 0.593 0.154 0.955 7.6 -0.5
8 0.004 0.364 0.071 20.9 -0.9
9 0.500 0.549 0.250 900.4 198.9
10 0.996 0.364 0.429 21.2 -0.6
11 0.093 0.346 0.455 8.2 -0.4
12 0.907 0.346 0.045 8.0 -0.5
13 0.004 0.636 0.571 20.5 -0.9
14 -0.005 0.636 0.929 20.7 -0.8
15 0.093 0.654 0.955 7.6 -0.5
16 0.907 0.654 0.545 7.5 -0.6
17 0.495 0.864 0.429 21.2 -0.6
18 0.504 0.864 0.071 20.9 -0.9
19 0.407 0.846 0.045 8.0 -0.5
20 0.593 0.846 0.455 8.2 -0.4
