#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/86/7028697.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_7028697
loop_
_publ_author_name
'Rhaman, Md Mhahabubur'
'Fronczek, Frank R.'
'Powell, Douglas R.'
'Hossain, Md Alamgir'
_publ_section_title
;
 Colourimetric and fluorescent detection of oxalate in water by a new
 macrocycle-based dinuclear nickel complex: a remarkable red shift of the
 fluorescence band.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4618
_journal_page_last               4621
_journal_paper_doi               10.1039/c3dt53467g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C30 H46 N6 Ni2 O10, 6.85(H2 O)'
_chemical_formula_sum            'C30 H59.43 N6 Ni2 O16.85'
_chemical_formula_weight         891.36
_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
_cell_angle_alpha                94.199(9)
_cell_angle_beta                 103.866(9)
_cell_angle_gamma                106.950(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9574(10)
_cell_length_b                   15.128(2)
_cell_length_c                   15.402(2)
_cell_measurement_reflns_used    4572
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      63.66
_cell_measurement_theta_min      3.96
_cell_volume                     1915.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19621
_diffrn_reflns_theta_full        63.77
_diffrn_reflns_theta_max         63.77
_diffrn_reflns_theta_min         3.96
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             945
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         6208
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0471
_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)+(0.0628P)²+1.1514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                4672
_reflns_number_total             6208
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt53467g.txt
_cod_data_source_block           NiMePEA_Oxalate
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/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_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1   '
_cod_database_code               7028697
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 0.25975(7) 0.92620(4) 0.26971(4) 0.02130(17) Uani 1 1 d .
O1 O 0.4057(3) 0.86772(17) 0.35728(16) 0.0253(6) Uani 1 1 d .
O2 O 0.3961(3) 0.89978(17) 0.18854(16) 0.0234(5) Uani 1 1 d .
O3 O 0.5859(3) 0.8338(2) 0.18406(18) 0.0383(7) Uani 1 1 d .
O4 O 0.5972(3) 0.80013(18) 0.35933(17) 0.0314(6) Uani 1 1 d .
O5 O 0.4405(3) 1.05716(19) 0.31920(17) 0.0283(6) Uani 1 1 d D
H51 H 0.512(5) 1.076(3) 0.290(3) 0.042 Uiso 1 1 d D
H52 H 0.472(5) 1.086(3) 0.3735(19) 0.042 Uiso 1 1 d D
N1 N 0.1112(4) 0.9413(2) 0.35398(19) 0.0245(7) Uani 1 1 d .
N2 N 0.1315(4) 1.0045(2) 0.1868(2) 0.0243(7) Uani 1 1 d .
H2N H 0.040(5) 0.960(3) 0.146(3) 0.029 Uiso 1 1 d .
N3 N 0.0903(3) 0.7882(2) 0.2310(2) 0.0214(6) Uani 1 1 d .
H3N H 0.137(5) 0.757(3) 0.262(3) 0.026 Uiso 1 1 d .
C1 C 0.0010(4) 0.9922(3) 0.3095(2) 0.0270(8) Uani 1 1 d .
H1A H -0.0269 1.0279 0.3562 0.032 Uiso 1 1 calc R
H1B H -0.1007 0.9466 0.2702 0.032 Uiso 1 1 calc R
C2 C 0.0825(5) 1.0583(3) 0.2534(2) 0.0253(8) Uani 1 1 d .
H2A H 0.0068 1.0891 0.2214 0.030 Uiso 1 1 calc R
H2B H 0.1793 1.1073 0.2932 0.030 Uiso 1 1 calc R
C3 C 0.2307(4) 1.0627(2) 0.1359(2) 0.0219(7) Uani 1 1 d .
H3A H 0.2746 1.0220 0.1032 0.026 Uiso 1 1 calc R
H3B H 0.3244 1.1094 0.1804 0.026 Uiso 1 1 calc R
C4 C 0.1524(4) 1.1151(2) 0.0677(2) 0.0235(8) Uani 1 1 d .
C5 C -0.0107(4) 1.1095(2) 0.0452(2) 0.0217(7) Uani 1 1 d .
H5A H -0.0815 1.0715 0.0747 0.026 Uiso 1 1 calc R
C6 C -0.0714(4) 1.1588(2) -0.0196(2) 0.0220(7) Uani 1 1 d .
H6 H -0.1826 1.1546 -0.0331 0.026 Uiso 1 1 calc R
C7 C 0.0284(4) 1.2144(2) -0.0654(2) 0.0215(7) Uani 1 1 d .
C8 C 0.1923(4) 1.2205(2) -0.0420(2) 0.0216(7) Uani 1 1 d .
H8 H 0.2637 1.2587 -0.0710 0.026 Uiso 1 1 calc R
C9 C 0.2519(4) 1.1715(2) 0.0231(2) 0.0222(7) Uani 1 1 d .
H9 H 0.3636 1.1766 0.0375 0.027 Uiso 1 1 calc R
C10 C 0.0417(4) 0.7355(3) 0.1381(2) 0.0224(7) Uani 1 1 d .
H10A H -0.0399 0.6742 0.1355 0.027 Uiso 1 1 calc R
H10B H 0.1377 0.7235 0.1253 0.027 Uiso 1 1 calc R
C11 C -0.0496(4) 0.7846(3) 0.2680(2) 0.0252(8) Uani 1 1 d .
H11A H -0.1065 0.7194 0.2734 0.030 Uiso 1 1 calc R
H11B H -0.1274 0.8085 0.2272 0.030 Uiso 1 1 calc R
C12 C 0.0156(4) 0.8449(3) 0.3603(2) 0.0265(8) Uani 1 1 d .
H12A H -0.0759 0.8469 0.3850 0.032 Uiso 1 1 calc R
H12B H 0.0852 0.8171 0.4021 0.032 Uiso 1 1 calc R
C13 C 0.2087(5) 0.9927(3) 0.4452(2) 0.0283(8) Uani 1 1 d .
H13A H 0.1375 0.9900 0.4851 0.042 Uiso 1 1 calc R
H13B H 0.2617 1.0581 0.4408 0.042 Uiso 1 1 calc R
H13C H 0.2913 0.9639 0.4702 0.042 Uiso 1 1 calc R
C14 C 0.5016(4) 0.8397(2) 0.3220(2) 0.0233(8) Uani 1 1 d .
C15 C 0.4959(4) 0.8580(3) 0.2227(2) 0.0245(8) Uani 1 1 d .
Ni2 Ni 0.38121(7) 0.51030(4) 0.27575(4) 0.01920(16) Uani 1 1 d .
O6 O 0.2568(3) 0.60477(17) 0.27729(15) 0.0230(5) Uani 1 1 d .
O7 O 0.3943(3) 0.52598(17) 0.41211(16) 0.0259(6) Uani 1 1 d .
O8 O 0.3802(3) 0.63481(19) 0.51260(16) 0.0335(6) Uani 1 1 d .
O9 O 0.1464(3) 0.66496(18) 0.37269(16) 0.0278(6) Uani 1 1 d .
O10 O 0.5976(3) 0.62206(18) 0.30139(17) 0.0242(5) Uani 1 1 d D
H101 H 0.587(5) 0.677(2) 0.310(3) 0.036 Uiso 1 1 d D
H102 H 0.649(5) 0.618(3) 0.354(2) 0.036 Uiso 1 1 d D
N4 N 0.1720(3) 0.3891(2) 0.24621(18) 0.0209(6) Uani 1 1 d .
N5 N 0.5092(3) 0.4114(2) 0.3026(2) 0.0193(6) Uani 1 1 d .
H5N H 0.523(5) 0.414(3) 0.358(3) 0.023 Uiso 1 1 d .
N6 N 0.3209(3) 0.5011(2) 0.13316(19) 0.0190(6) Uani 1 1 d .
H6N H 0.372(5) 0.468(3) 0.116(3) 0.023 Uiso 1 1 d .
C16 C 0.2305(4) 0.3160(3) 0.2869(2) 0.0218(7) Uani 1 1 d .
H16A H 0.1485 0.2540 0.2611 0.026 Uiso 1 1 calc R
H16B H 0.2437 0.3258 0.3529 0.026 Uiso 1 1 calc R
C17 C 0.3906(4) 0.3167(2) 0.2702(2) 0.0205(7) Uani 1 1 d .
H17A H 0.4310 0.2706 0.3027 0.025 Uiso 1 1 calc R
H17B H 0.3756 0.2993 0.2047 0.025 Uiso 1 1 calc R
C18 C 0.6685(4) 0.4174(3) 0.2855(2) 0.0216(7) Uani 1 1 d .
H18A H 0.7023 0.3645 0.3076 0.026 Uiso 1 1 calc R
H18B H 0.7509 0.4761 0.3205 0.026 Uiso 1 1 calc R
C19 C 0.6643(4) 0.4153(2) 0.1867(2) 0.0191(7) Uani 1 1 d .
C20 C 0.6432(4) 0.3331(3) 0.1311(2) 0.0217(7) Uani 1 1 d .
H20 H 0.6324 0.2765 0.1557 0.026 Uiso 1 1 calc R
C21 C 0.6379(4) 0.3330(3) 0.0402(2) 0.0210(7) Uani 1 1 d .
H21 H 0.6238 0.2763 0.0036 0.025 Uiso 1 1 calc R
C22 C 0.6529(4) 0.4151(2) 0.0016(2) 0.0189(7) Uani 1 1 d .
C23 C 0.6797(4) 0.4973(3) 0.0581(2) 0.0205(7) Uani 1 1 d .
H23 H 0.6941 0.5544 0.0341 0.025 Uiso 1 1 calc R
C24 C 0.6858(4) 0.4975(2) 0.1492(2) 0.0205(7) Uani 1 1 d .
H24 H 0.7050 0.5548 0.1865 0.025 Uiso 1 1 calc R
C25 C 0.3689(4) 0.5913(3) 0.0996(2) 0.0231(8) Uani 1 1 d .
H25A H 0.4845 0.6247 0.1308 0.028 Uiso 1 1 calc R
H25B H 0.3048 0.6296 0.1167 0.028 Uiso 1 1 calc R
C26 C 0.1430(4) 0.4528(2) 0.1037(2) 0.0213(7) Uani 1 1 d .
H26A H 0.1050 0.4369 0.0369 0.026 Uiso 1 1 calc R
H26B H 0.0853 0.4939 0.1234 0.026 Uiso 1 1 calc R
C27 C 0.1093(4) 0.3644(3) 0.1467(2) 0.0227(8) Uani 1 1 d .
H27A H -0.0090 0.3314 0.1298 0.027 Uiso 1 1 calc R
H27B H 0.1625 0.3222 0.1242 0.027 Uiso 1 1 calc R
C28 C 0.0415(4) 0.4016(3) 0.2844(2) 0.0236(8) Uani 1 1 d .
H28A H -0.0463 0.3419 0.2729 0.035 Uiso 1 1 calc R
H28B H -0.0007 0.4484 0.2558 0.035 Uiso 1 1 calc R
H28C H 0.0851 0.4227 0.3498 0.035 Uiso 1 1 calc R
C29 C 0.2407(4) 0.6252(2) 0.3549(2) 0.0230(8) Uani 1 1 d .
C30 C 0.3486(4) 0.5939(3) 0.4347(2) 0.0260(8) Uani 1 1 d .
O11 O 0.6609(3) 1.1320(2) 0.22301(19) 0.0347(6) Uani 1 1 d D
H111 H 0.748(4) 1.144(3) 0.269(2) 0.052 Uiso 1 1 d D
H112 H 0.674(5) 1.093(3) 0.183(2) 0.052 Uiso 1 1 d D
O12 O 0.6164(3) 1.17853(19) 0.47315(16) 0.0285(6) Uani 1 1 d D
H121 H 0.609(6) 1.166(3) 0.5264(18) 0.043 Uiso 1 1 d D
H122 H 0.624(6) 1.2375(14) 0.474(3) 0.043 Uiso 1 1 d D
O13 O 0.7946(4) 0.7882(2) 0.52828(19) 0.0411(7) Uani 1 1 d D
H131 H 0.772(6) 0.7275(14) 0.512(3) 0.062 Uiso 1 1 d D
H132 H 0.737(5) 0.806(3) 0.483(2) 0.062 Uiso 1 1 d D
O14 O 0.7319(4) 0.6031(2) 0.4718(2) 0.0307(9) Uani 0.859(7) 1 d PD
H141 H 0.826(3) 0.595(4) 0.478(4) 0.046 Uiso 0.859(7) 1 d PD
H142 H 0.674(5) 0.562(3) 0.497(3) 0.046 Uiso 0.859(7) 1 d PD
O14A O 0.877(3) 0.6116(15) 0.4365(13) 0.038(6) Uani 0.141(7) 1 d P
O15 O 0.8781(4) 1.1813(3) 0.3918(2) 0.0508(8) Uani 1 1 d D
H151 H 0.975(3) 1.193(4) 0.427(3) 0.076 Uiso 1 1 d D
H152 H 0.815(5) 1.180(4) 0.427(3) 0.076 Uiso 1 1 d D
O16 O 0.6147(8) 0.9890(3) 0.0809(3) 0.0891(17) Uani 1 1 d D
H161 H 0.526(6) 0.972(5) 0.099(6) 0.134 Uiso 1 1 d D
H162 H 0.630(9) 0.936(3) 0.066(6) 0.134 Uiso 1 1 d D
O17 O 0.0248(6) 0.5906(6) 0.5097(3) 0.108(3) Uani 0.859(7) 1 d PD
H171 H 0.048(14) 0.621(7) 0.466(6) 0.163 Uiso 0.859(7) 1 d PD
H172 H 0.080(13) 0.552(6) 0.515(8) 0.163 Uiso 0.859(7) 1 d PD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
O2 Ni1 O1 80.67(10) . .
O2 Ni1 O5 87.58(10) . .
O1 Ni1 O5 88.09(10) . .
O2 Ni1 N1 175.16(11) . .
O1 Ni1 N1 97.01(11) . .
O5 Ni1 N1 96.61(11) . .
O2 Ni1 N3 92.58(11) . .
O1 Ni1 N3 86.01(11) . .
O5 Ni1 N3 174.00(11) . .
N1 Ni1 N3 83.00(12) . .
O2 Ni1 N2 99.63(11) . .
O1 Ni1 N2 172.48(11) . .
O5 Ni1 N2 84.42(11) . .
N1 Ni1 N2 83.23(11) . .
N3 Ni1 N2 101.46(12) . .
C14 O1 Ni1 113.4(2) . .
C15 O2 Ni1 114.7(2) . .
Ni1 O5 H51 118(3) . .
Ni1 O5 H52 126(3) . .
H51 O5 H52 112(4) . .
C13 N1 C12 110.4(3) . .
C13 N1 C1 110.2(3) . .
C12 N1 C1 110.3(3) . .
C13 N1 Ni1 111.8(2) . .
C12 N1 Ni1 105.9(2) . .
C1 N1 Ni1 108.3(2) . .
C3 N2 C2 114.3(3) . .
C3 N2 Ni1 112.5(2) . .
C2 N2 Ni1 102.9(2) . .
C3 N2 H2N 109(2) . .
C2 N2 H2N 111(2) . .
Ni1 N2 H2N 107(2) . .
C10 N3 C11 113.2(3) . .
C10 N3 Ni1 123.0(2) . .
C11 N3 Ni1 108.4(2) . .
C10 N3 H3N 103(3) . .
C11 N3 H3N 103(3) . .
Ni1 N3 H3N 103(3) . .
N1 C1 C2 110.2(3) . .
N1 C1 H1A 109.6 . .
C2 C1 H1A 109.6 . .
N1 C1 H1B 109.6 . .
C2 C1 H1B 109.6 . .
H1A C1 H1B 108.1 . .
N2 C2 C1 109.0(3) . .
N2 C2 H2A 109.9 . .
C1 C2 H2A 109.9 . .
N2 C2 H2B 109.9 . .
C1 C2 H2B 109.9 . .
H2A C2 H2B 108.3 . .
N2 C3 C4 118.8(3) . .
N2 C3 H3A 107.6 . .
C4 C3 H3A 107.6 . .
N2 C3 H3B 107.6 . .
C4 C3 H3B 107.6 . .
H3A C3 H3B 107.0 . .
C9 C4 C5 117.7(3) . .
C9 C4 C3 116.9(3) . .
C5 C4 C3 125.4(3) . .
C6 C5 C4 121.0(3) . .
C6 C5 H5A 119.5 . .
C4 C5 H5A 119.5 . .
C5 C6 C7 121.2(3) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C6 C7 C8 117.6(3) . .
C6 C7 C10 120.2(3) . 2_575
C8 C7 C10 122.2(3) . 2_575
C9 C8 C7 120.9(3) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C4 121.7(3) . .
C8 C9 H9 119.2 . .
C4 C9 H9 119.2 . .
N3 C10 C7 113.8(3) . 2_575
N3 C10 H10A 108.8 . .
C7 C10 H10A 108.8 2_575 .
N3 C10 H10B 108.8 . .
C7 C10 H10B 108.8 2_575 .
H10A C10 H10B 107.7 . .
N3 C11 C12 107.8(3) . .
N3 C11 H11A 110.2 . .
C12 C11 H11A 110.2 . .
N3 C11 H11B 110.2 . .
C12 C11 H11B 110.2 . .
H11A C11 H11B 108.5 . .
N1 C12 C11 110.6(3) . .
N1 C12 H12A 109.5 . .
C11 C12 H12A 109.5 . .
N1 C12 H12B 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
N1 C13 H13A 109.5 . .
N1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O4 C14 O1 125.7(3) . .
O4 C14 C15 118.5(3) . .
O1 C14 C15 115.8(3) . .
O3 C15 O2 124.8(3) . .
O3 C15 C14 119.8(3) . .
O2 C15 C14 115.4(3) . .
O6 Ni2 O7 81.51(9) . .
O6 Ni2 O10 89.25(10) . .
O7 Ni2 O10 89.84(10) . .
O6 Ni2 N6 87.64(10) . .
O7 Ni2 N6 167.66(11) . .
O10 Ni2 N6 95.92(10) . .
O6 Ni2 N4 95.46(10) . .
O7 Ni2 N4 92.23(11) . .
O10 Ni2 N4 175.09(11) . .
N6 Ni2 N4 82.91(11) . .
O6 Ni2 N5 168.14(10) . .
O7 Ni2 N5 86.72(11) . .
O10 Ni2 N5 92.20(11) . .
N6 Ni2 N5 103.90(12) . .
N4 Ni2 N5 83.48(11) . .
C29 O6 Ni2 112.3(2) . .
C30 O7 Ni2 111.3(2) . .
Ni2 O10 H101 115(3) . .
Ni2 O10 H102 103(3) . .
H101 O10 H102 102(4) . .
C16 N4 C27 111.4(3) . .
C16 N4 C28 109.2(3) . .
C27 N4 C28 109.3(3) . .
C16 N4 Ni2 105.2(2) . .
C27 N4 Ni2 107.8(2) . .
C28 N4 Ni2 113.9(2) . .
C17 N5 C18 111.6(3) . .
C17 N5 Ni2 107.7(2) . .
C18 N5 Ni2 126.1(2) . .
C17 N5 H5N 100(3) . .
C18 N5 H5N 107(3) . .
Ni2 N5 H5N 101(3) . .
C25 N6 C26 112.9(3) . .
C25 N6 Ni2 115.0(2) . .
C26 N6 Ni2 104.0(2) . .
C25 N6 H6N 108(3) . .
C26 N6 H6N 112(3) . .
Ni2 N6 H6N 105(3) . .
N4 C16 C17 111.9(3) . .
N4 C16 H16A 109.2 . .
C17 C16 H16A 109.2 . .
N4 C16 H16B 109.2 . .
C17 C16 H16B 109.2 . .
H16A C16 H16B 107.9 . .
N5 C17 C16 109.1(3) . .
N5 C17 H17A 109.9 . .
C16 C17 H17A 109.9 . .
N5 C17 H17B 109.9 . .
C16 C17 H17B 109.9 . .
H17A C17 H17B 108.3 . .
N5 C18 C19 113.2(3) . .
N5 C18 H18A 108.9 . .
C19 C18 H18A 108.9 . .
N5 C18 H18B 108.9 . .
C19 C18 H18B 108.9 . .
H18A C18 H18B 107.8 . .
C24 C19 C20 118.0(3) . .
C24 C19 C18 120.0(3) . .
C20 C19 C18 122.0(3) . .
C21 C20 C19 120.8(3) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C22 121.2(3) . .
C20 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C23 C22 C21 117.8(3) . .
C23 C22 C25 123.7(3) . 2_665
C21 C22 C25 118.5(3) . 2_665
C22 C23 C24 121.1(3) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C23 C24 C19 121.2(3) . .
C23 C24 H24 119.4 . .
C19 C24 H24 119.4 . .
N6 C25 C22 115.6(3) . 2_665
N6 C25 H25A 108.4 . .
C22 C25 H25A 108.4 2_665 .
N6 C25 H25B 108.4 . .
C22 C25 H25B 108.4 2_665 .
H25A C25 H25B 107.4 . .
N6 C26 C27 107.7(3) . .
N6 C26 H26A 110.2 . .
C27 C26 H26A 110.2 . .
N6 C26 H26B 110.2 . .
C27 C26 H26B 110.2 . .
H26A C26 H26B 108.5 . .
N4 C27 C26 109.5(3) . .
N4 C27 H27A 109.8 . .
C26 C27 H27A 109.8 . .
N4 C27 H27B 109.8 . .
C26 C27 H27B 109.8 . .
H27A C27 H27B 108.2 . .
N4 C28 H28A 109.5 . .
N4 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O9 C29 O6 126.3(3) . .
O9 C29 C30 118.0(3) . .
O6 C29 C30 115.6(3) . .
O8 C30 O7 125.7(3) . .
O8 C30 C29 119.2(3) . .
O7 C30 C29 115.1(3) . .
H111 O11 H112 104(3) . .
H121 O12 H122 106(3) . .
H131 O13 H132 105(3) . .
H141 O14 H142 109(3) . .
H151 O15 H152 107(3) . .
H161 O16 H162 104(3) . .
H171 O17 H172 106(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.039(2) .
Ni1 O1 2.077(2) .
Ni1 O5 2.108(3) .
Ni1 N1 2.114(3) .
Ni1 N3 2.135(3) .
Ni1 N2 2.160(3) .
O1 C14 1.271(4) .
O2 C15 1.275(4) .
O3 C15 1.229(4) .
O4 C14 1.239(4) .
O5 H51 0.87(3) .
O5 H52 0.85(3) .
N1 C13 1.483(5) .
N1 C12 1.484(5) .
N1 C1 1.494(5) .
N2 C3 1.470(5) .
N2 C2 1.485(5) .
N2 H2N 0.94(4) .
N3 C10 1.483(5) .
N3 C11 1.485(5) .
N3 H3N 0.83(4) .
C1 C2 1.510(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.522(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C9 1.389(5) .
C4 C5 1.394(5) .
C5 C6 1.391(5) .
C5 H5A 0.9500 .
C6 C7 1.398(5) .
C6 H6 0.9500 .
C7 C8 1.399(5) .
C7 C10 1.513(5) 2_575
C8 C9 1.385(5) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C7 1.513(5) 2_575
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.515(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.566(5) .
Ni2 O6 2.055(2) .
Ni2 O7 2.067(2) .
Ni2 O10 2.097(3) .
Ni2 N6 2.116(3) .
Ni2 N4 2.132(3) .
Ni2 N5 2.142(3) .
O6 C29 1.265(4) .
O7 C30 1.267(5) .
O8 C30 1.236(4) .
O9 C29 1.238(4) .
O10 H101 0.86(3) .
O10 H102 0.85(3) .
N4 C16 1.474(4) .
N4 C27 1.479(4) .
N4 C28 1.480(4) .
N5 C17 1.477(4) .
N5 C18 1.491(4) .
N5 H5N 0.83(4) .
N6 C25 1.477(5) .
N6 C26 1.485(4) .
N6 H6N 0.84(4) .
C16 C17 1.514(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.510(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C24 1.392(5) .
C19 C20 1.395(5) .
C20 C21 1.389(5) .
C20 H20 0.9500 .
C21 C22 1.401(5) .
C21 H21 0.9500 .
C22 C23 1.388(5) .
C22 C25 1.516(5) 2_665
C23 C24 1.391(5) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C22 1.516(5) 2_665
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.519(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.565(5) .
O11 H111 0.877(17) .
O11 H112 0.882(17) .
O12 H121 0.871(16) .
O12 H122 0.874(16) .
O13 H131 0.883(17) .
O13 H132 0.875(17) .
O14 O14A 1.50(2) .
O14 H141 0.869(17) .
O14 H142 0.862(17) .
O15 H151 0.867(17) .
O15 H152 0.874(17) .
O16 H161 0.876(18) .
O16 H162 0.877(18) .
O17 H171 0.875(18) .
O17 H172 0.869(18) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H51 O11 0.87(3) 1.91(3) 2.778(4) 173(5) .
O5 H52 O12 0.85(3) 1.92(3) 2.713(4) 155(4) .
N3 H3N O9 0.83(4) 2.27(4) 3.018(4) 150(4) .
O10 H101 O4 0.86(3) 1.93(3) 2.776(4) 166(4) .
O10 H102 O14 0.85(3) 1.84(3) 2.687(4) 172(4) .
N5 H5N O8 0.83(4) 2.24(4) 2.986(4) 150(4) 2_666
O11 H111 O15 0.877(17) 1.92(2) 2.747(4) 157(4) .
O11 H112 O16 0.882(17) 1.99(2) 2.828(5) 159(4) .
O12 H121 O1 0.871(16) 1.919(16) 2.790(3) 178(4) 2_676
O12 H122 O8 0.874(16) 1.939(19) 2.807(4) 172(4) 2_676
O13 H131 O14 0.883(17) 1.840(18) 2.722(5) 176(5) .
O13 H132 O4 0.875(17) 1.99(3) 2.825(4) 159(4) .
O14 H141 O17 0.869(17) 1.75(2) 2.614(5) 170(6) 1_655
O14 H142 O7 0.862(17) 2.08(3) 2.912(4) 162(5) 2_666
O15 H151 O13 0.867(17) 1.937(19) 2.779(4) 163(5) 2_776
O15 H152 O12 0.874(17) 2.06(2) 2.903(4) 162(5) .
O16 H161 O2 0.876(18) 2.17(5) 2.957(5) 149(8) .
O17 H171 O9 0.875(18) 1.92(4) 2.764(5) 161(10) .
O17 H172 O8 0.869(18) 2.63(11) 3.044(5) 111(9) .
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
O2 Ni1 O1 C14 -3.0(2) . .
O5 Ni1 O1 C14 -90.9(2) . .
N1 Ni1 O1 C14 172.7(2) . .
N3 Ni1 O1 C14 90.2(2) . .
O1 Ni1 O2 C15 3.4(2) . .
O5 Ni1 O2 C15 91.8(2) . .
N3 Ni1 O2 C15 -82.2(2) . .
N2 Ni1 O2 C15 175.8(2) . .
O1 Ni1 N1 C13 53.0(2) . .
O5 Ni1 N1 C13 -35.9(2) . .
N3 Ni1 N1 C13 138.0(2) . .
N2 Ni1 N1 C13 -119.5(2) . .
O1 Ni1 N1 C12 -67.3(2) . .
O5 Ni1 N1 C12 -156.2(2) . .
N3 Ni1 N1 C12 17.8(2) . .
N2 Ni1 N1 C12 120.3(2) . .
O1 Ni1 N1 C1 174.5(2) . .
O5 Ni1 N1 C1 85.6(2) . .
N3 Ni1 N1 C1 -100.4(2) . .
N2 Ni1 N1 C1 2.0(2) . .
O2 Ni1 N2 C3 -34.4(2) . .
O5 Ni1 N2 C3 52.2(2) . .
N1 Ni1 N2 C3 149.5(2) . .
N3 Ni1 N2 C3 -129.1(2) . .
O2 Ni1 N2 C2 -157.9(2) . .
O5 Ni1 N2 C2 -71.3(2) . .
N1 Ni1 N2 C2 26.0(2) . .
N3 Ni1 N2 C2 107.4(2) . .
O2 Ni1 N3 C10 -35.9(3) . .
O1 Ni1 N3 C10 -116.3(3) . .
N1 Ni1 N3 C10 146.1(3) . .
N2 Ni1 N3 C10 64.5(3) . .
O2 Ni1 N3 C11 -171.1(2) . .
O1 Ni1 N3 C11 108.4(2) . .
N1 Ni1 N3 C11 10.9(2) . .
N2 Ni1 N3 C11 -70.7(2) . .
C13 N1 C1 C2 92.1(3) . .
C12 N1 C1 C2 -145.8(3) . .
Ni1 N1 C1 C2 -30.4(3) . .
C3 N2 C2 C1 -172.6(3) . .
Ni1 N2 C2 C1 -50.2(3) . .
N1 C1 C2 N2 56.3(4) . .
C2 N2 C3 C4 -68.7(4) . .
Ni1 N2 C3 C4 174.4(2) . .
N2 C3 C4 C9 178.1(3) . .
N2 C3 C4 C5 -3.3(5) . .
C9 C4 C5 C6 0.0(5) . .
C3 C4 C5 C6 -178.5(3) . .
C4 C5 C6 C7 1.0(5) . .
C5 C6 C7 C8 -1.5(5) . .
C5 C6 C7 C10 177.8(3) . 2_575
C6 C7 C8 C9 1.2(5) . .
C10 C7 C8 C9 -178.0(3) 2_575 .
C7 C8 C9 C4 -0.3(5) . .
C5 C4 C9 C8 -0.3(5) . .
C3 C4 C9 C8 178.4(3) . .
C11 N3 C10 C7 76.4(4) . 2_575
Ni1 N3 C10 C7 -56.9(4) . 2_575
C10 N3 C11 C12 -177.0(3) . .
Ni1 N3 C11 C12 -37.0(3) . .
C13 N1 C12 C11 -165.5(3) . .
C1 N1 C12 C11 72.5(4) . .
Ni1 N1 C12 C11 -44.4(3) . .
N3 C11 C12 N1 55.8(4) . .
Ni1 O1 C14 O4 -177.9(3) . .
Ni1 O1 C14 C15 2.3(4) . .
Ni1 O2 C15 O3 178.1(3) . .
Ni1 O2 C15 C14 -3.1(4) . .
O4 C14 C15 O3 -0.5(5) . .
O1 C14 C15 O3 179.3(3) . .
O4 C14 C15 O2 -179.3(3) . .
O1 C14 C15 O2 0.5(4) . .
O7 Ni2 O6 C29 -2.4(2) . .
O10 Ni2 O6 C29 -92.3(2) . .
N6 Ni2 O6 C29 171.7(2) . .
N4 Ni2 O6 C29 89.1(2) . .
N5 Ni2 O6 C29 4.8(6) . .
O6 Ni2 O7 C30 -11.0(2) . .
O10 Ni2 O7 C30 78.2(2) . .
N6 Ni2 O7 C30 -39.8(6) . .
N4 Ni2 O7 C30 -106.2(2) . .
N5 Ni2 O7 C30 170.4(2) . .
O6 Ni2 N4 C16 -151.25(19) . .
O7 Ni2 N4 C16 -69.6(2) . .
N6 Ni2 N4 C16 121.8(2) . .
N5 Ni2 N4 C16 16.9(2) . .
O6 Ni2 N4 C27 89.7(2) . .
O7 Ni2 N4 C27 171.4(2) . .
N6 Ni2 N4 C27 2.8(2) . .
N5 Ni2 N4 C27 -102.1(2) . .
O6 Ni2 N4 C28 -31.7(2) . .
O7 Ni2 N4 C28 50.0(2) . .
N6 Ni2 N4 C28 -118.7(2) . .
N5 Ni2 N4 C28 136.4(2) . .
O6 Ni2 N5 C17 96.2(5) . .
O7 Ni2 N5 C17 103.3(2) . .
O10 Ni2 N5 C17 -167.0(2) . .
N6 Ni2 N5 C17 -70.4(2) . .
N4 Ni2 N5 C17 10.6(2) . .
O6 Ni2 N5 C18 -128.4(5) . .
O7 Ni2 N5 C18 -121.3(3) . .
O10 Ni2 N5 C18 -31.6(3) . .
N6 Ni2 N5 C18 65.1(3) . .
N4 Ni2 N5 C18 146.1(3) . .
O6 Ni2 N6 C25 54.9(2) . .
O7 Ni2 N6 C25 83.3(6) . .
O10 Ni2 N6 C25 -34.1(2) . .
N4 Ni2 N6 C25 150.7(2) . .
N5 Ni2 N6 C25 -127.8(2) . .
O6 Ni2 N6 C26 -69.1(2) . .
O7 Ni2 N6 C26 -40.7(6) . .
O10 Ni2 N6 C26 -158.1(2) . .
N4 Ni2 N6 C26 26.7(2) . .
N5 Ni2 N6 C26 108.1(2) . .
C27 N4 C16 C17 74.0(3) . .
C28 N4 C16 C17 -165.2(3) . .
Ni2 N4 C16 C17 -42.6(3) . .
C18 N5 C17 C16 -178.3(3) . .
Ni2 N5 C17 C16 -35.9(3) . .
N4 C16 C17 N5 54.7(4) . .
C17 N5 C18 C19 72.0(4) . .
Ni2 N5 C18 C19 -62.1(4) . .
N5 C18 C19 C24 84.7(4) . .
N5 C18 C19 C20 -96.9(4) . .
C24 C19 C20 C21 -2.3(5) . .
C18 C19 C20 C21 179.2(3) . .
C19 C20 C21 C22 -0.2(5) . .
C20 C21 C22 C23 2.5(5) . .
C20 C21 C22 C25 -174.6(3) . 2_665
C21 C22 C23 C24 -2.2(5) . .
C25 C22 C23 C24 174.8(3) 2_665 .
C22 C23 C24 C19 -0.4(5) . .
C20 C19 C24 C23 2.7(5) . .
C18 C19 C24 C23 -178.9(3) . .
C26 N6 C25 C22 -68.7(4) . 2_665
Ni2 N6 C25 C22 172.1(2) . 2_665
C25 N6 C26 C27 -177.0(3) . .
Ni2 N6 C26 C27 -51.6(3) . .
C16 N4 C27 C26 -147.0(3) . .
C28 N4 C27 C26 92.3(3) . .
Ni2 N4 C27 C26 -32.0(3) . .
N6 C26 C27 N4 57.7(4) . .
Ni2 O6 C29 O9 -165.1(3) . .
Ni2 O6 C29 C30 13.2(4) . .
Ni2 O7 C30 O8 -160.7(3) . .
Ni2 O7 C30 C29 20.4(4) . .
O9 C29 C30 O8 -24.4(5) . .
O6 C29 C30 O8 157.1(3) . .
O9 C29 C30 O7 154.6(3) . .
O6 C29 C30 O7 -23.9(5) . .
