#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:10:05 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179778 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/74/7007495.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_7007495
loop_
_publ_author_name
'Fondo, Matilde'
'García-Deibe, Ana M'
'Ocampo, Noelia'
'Sanmartín, Jesús'
'Bermejo, Manuel R.'
'Llamas-Saiz, Antonio L'
_publ_section_title
;
 Dinuclear nickel complexes with a Ni(2)O(2) core: a structural and
 magnetic study.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4260
_journal_page_last               4270
_journal_paper_doi               10.1039/b606414k
_journal_year                    2006
_chemical_formula_moiety
'C30 H32 N4 Ni2 O8, 2.5(H2 O), C2 H3 N, 0.25(C H4 O)'
_chemical_formula_sum            'C32.25 H41 N5 Ni2 O10.75'
_chemical_formula_weight         788.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                90.000(5)
_cell_angle_beta                 112.433(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   44.353(5)
_cell_length_b                   8.850(5)
_cell_length_c                   19.517(5)
_cell_measurement_reflns_used    3022
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.699
_cell_measurement_theta_min      4.709
_cell_volume                     7081(4)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0976
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35842
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        ?5
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3292
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6581
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0563
_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)+(0.0781P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                4443
_reflns_number_total             6581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606414k.txt
_cod_data_source_block           5.2.5H2O.0.25MeOH3MeCN
_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               7007495
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
Ni11 Ni 0.138531(13) 0.44015(6) 0.49597(3) 0.03759(18) Uani 1 1 d . . .
Ni12 Ni 0.099244(13) 0.30704(6) 0.58338(3) 0.03766(18) Uani 1 1 d . . .
O101 O 0.13263(8) 0.2946(3) 0.41186(17) 0.0489(8) Uani 1 1 d . . .
O102 O 0.08188(9) 0.1050(4) 0.5306(2) 0.0558(10) Uani 1 1 d . . .
O103 O 0.14133(7) 0.2635(3) 0.56893(15) 0.0377(7) Uani 1 1 d . . .
N101 N 0.18588(9) 0.4620(4) 0.5159(2) 0.0417(9) Uani 1 1 d . . .
N102 N 0.10412(9) 0.1962(4) 0.6772(2) 0.0436(9) Uani 1 1 d . . .
N103 N 0.15136(8) 0.5924(4) 0.59444(19) 0.0392(9) Uani 1 1 d . . .
N104 N 0.12127(8) 0.4893(4) 0.65672(19) 0.0391(9) Uani 1 1 d . . .
O12W O 0.05270(9) 0.3688(5) 0.5727(3) 0.0594(10) Uani 1 1 d . . .
O10 O 0.09108(7) 0.4220(3) 0.48595(16) 0.0404(7) Uani 1 1 d . . .
O12 O 0.12482(8) 0.6319(4) 0.42932(18) 0.0507(8) Uani 1 1 d . . .
C10 C 0.06537(11) 0.4676(5) 0.4316(3) 0.0439(11) Uani 1 1 d . . .
O11 O 0.03769(8) 0.4615(4) 0.43213(19) 0.0635(10) Uani 1 1 d . . .
C11 C 0.07125(12) 0.5293(6) 0.3655(2) 0.0525(13) Uani 1 1 d . . .
H11G H 0.0507 0.5638 0.3286 0.063 Uiso 1 1 calc R . .
H11H H 0.0795 0.4491 0.3436 0.063 Uiso 1 1 calc R . .
C12 C 0.09572(13) 0.6610(5) 0.3871(3) 0.0469(12) Uani 1 1 d . . .
O13 O 0.08522(9) 0.7882(4) 0.3616(2) 0.0633(10) Uani 1 1 d . . .
C100 C 0.15418(12) 0.2588(5) 0.3840(2) 0.0443(11) Uani 1 1 d . . .
C101 C 0.14515(14) 0.1642(5) 0.3205(3) 0.0533(13) Uani 1 1 d . . .
H101 H 0.1238 0.1296 0.2996 0.064 Uiso 1 1 calc R . .
C102 C 0.16652(16) 0.1213(6) 0.2885(3) 0.0628(15) Uani 1 1 d . . .
H102 H 0.1594 0.0581 0.2474 0.075 Uiso 1 1 calc R . .
C103 C 0.19836(16) 0.1712(6) 0.3168(3) 0.0663(16) Uani 1 1 d . . .
H103 H 0.2128 0.1426 0.2949 0.080 Uiso 1 1 calc R . .
C104 C 0.20848(13) 0.2644(6) 0.3783(3) 0.0571(13) Uani 1 1 d . . .
H104 H 0.2300 0.2980 0.3977 0.069 Uiso 1 1 calc R . .
C105 C 0.18721(12) 0.3096(5) 0.4123(3) 0.0476(12) Uani 1 1 d . . .
C106 C 0.20088(12) 0.4056(5) 0.4772(3) 0.0474(12) Uani 1 1 d . . .
H106 H 0.2229 0.4286 0.4924 0.057 Uiso 1 1 calc R . .
C107 C 0.20468(11) 0.5536(5) 0.5808(3) 0.0474(12) Uani 1 1 d . . .
H10A H 0.2219 0.6071 0.5720 0.057 Uiso 1 1 calc R . .
H10B H 0.2145 0.4891 0.6238 0.057 Uiso 1 1 calc R . .
C108 C 0.18150(12) 0.6667(5) 0.5949(3) 0.0505(12) Uani 1 1 d . . .
H10C H 0.1926 0.7152 0.6425 0.061 Uiso 1 1 calc R . .
H10D H 0.1756 0.7443 0.5569 0.061 Uiso 1 1 calc R . .
C109 C 0.12615(12) 0.7098(5) 0.5890(3) 0.0514(12) Uani 1 1 d . . .
H10E H 0.1128 0.7316 0.5376 0.062 Uiso 1 1 calc R . .
H10F H 0.1364 0.8027 0.6132 0.062 Uiso 1 1 calc R . .
C110 C 0.10561(12) 0.6399(5) 0.6286(3) 0.0512(13) Uani 1 1 d . . .
H11A H 0.1059 0.7035 0.6693 0.061 Uiso 1 1 calc R . .
H11B H 0.0832 0.6267 0.5944 0.061 Uiso 1 1 calc R . .
C111 C 0.11783(12) 0.4479(5) 0.7278(3) 0.0494(12) Uani 1 1 d . . .
H11C H 0.0961 0.4735 0.7246 0.059 Uiso 1 1 calc R . .
H11D H 0.1333 0.5055 0.7682 0.059 Uiso 1 1 calc R . .
C112 C 0.12383(12) 0.2793(6) 0.7437(2) 0.0508(12) Uani 1 1 d . . .
H11E H 0.1467 0.2563 0.7569 0.061 Uiso 1 1 calc R . .
H11F H 0.1178 0.2505 0.7848 0.061 Uiso 1 1 calc R . .
C113 C 0.08515(12) 0.0897(5) 0.6817(3) 0.0468(12) Uani 1 1 d . . .
H113 H 0.0850 0.0696 0.7284 0.056 Uiso 1 1 calc R . .
C114 C 0.06402(11) -0.0016(5) 0.6205(3) 0.0482(12) Uani 1 1 d . . .
C115 C 0.04348(13) -0.1052(6) 0.6360(3) 0.0616(14) Uani 1 1 d . . .
H115 H 0.0439 -0.1119 0.6840 0.074 Uiso 1 1 calc R . .
C116 C 0.02266(14) -0.1970(6) 0.5814(4) 0.0778(19) Uani 1 1 d . . .
H116 H 0.0089 -0.2636 0.5923 0.093 Uiso 1 1 calc R . .
C117 C 0.02231(14) -0.1897(6) 0.5110(4) 0.0742(17) Uani 1 1 d . . .
H117 H 0.0083 -0.2521 0.4743 0.089 Uiso 1 1 calc R . .
C118 C 0.04221(12) -0.0925(6) 0.4938(3) 0.0612(14) Uani 1 1 d . . .
H118 H 0.0421 -0.0913 0.4461 0.073 Uiso 1 1 calc R . .
C119 C 0.06267(11) 0.0048(5) 0.5471(3) 0.0487(12) Uani 1 1 d . . .
C120 C 0.15584(10) 0.5164(5) 0.6662(2) 0.0408(11) Uani 1 1 d . . .
H120 H 0.1656 0.5888 0.7066 0.049 Uiso 1 1 calc R . .
C121 C 0.17705(10) 0.3770(5) 0.6822(2) 0.0390(10) Uani 1 1 d . . .
C122 C 0.20497(11) 0.3697(6) 0.7458(3) 0.0512(12) Uani 1 1 d . . .
H122 H 0.2098 0.4473 0.7805 0.061 Uiso 1 1 calc R . .
C123 C 0.22568(12) 0.2482(6) 0.7581(3) 0.0601(14) Uani 1 1 d . . .
H123 H 0.2444 0.2433 0.8011 0.072 Uiso 1 1 calc R . .
C124 C 0.21866(13) 0.1340(6) 0.7067(3) 0.0616(15) Uani 1 1 d . . .
H124 H 0.2330 0.0529 0.7150 0.074 Uiso 1 1 calc R . .
C125 C 0.19048(12) 0.1377(5) 0.6426(3) 0.0500(12) Uani 1 1 d . . .
H125 H 0.1861 0.0599 0.6081 0.060 Uiso 1 1 calc R . .
C126 C 0.16892(10) 0.2577(5) 0.6302(2) 0.0385(10) Uani 1 1 d . . .
H2 H 0.0838(12) 0.092(6) 0.497(3) 0.038(16) Uiso 1 1 d . . .
H12A H 0.0411(12) 0.384(6) 0.601(3) 0.057(16) Uiso 1 1 d . . .
H12B H 0.048(2) 0.381(10) 0.533(4) 0.14(4) Uiso 1 1 d . . .
N1S N 0.23375(17) 0.9162(7) 0.5464(4) 0.104(2) Uani 1 1 d . . .
C10S C 0.21533(17) 0.8794(8) 0.4916(5) 0.0775(19) Uani 1 1 d . . .
C11S C 0.19170(19) 0.8246(9) 0.4208(4) 0.108(3) Uani 1 1 d . . .
H11I H 0.1865 0.9042 0.3848 0.163 Uiso 1 1 calc R . .
H11J H 0.1722 0.7929 0.4271 0.163 Uiso 1 1 calc R . .
H11K H 0.2008 0.7407 0.4042 0.163 Uiso 1 1 calc R . .
O1W O 0.08681(11) 0.0834(4) 0.4054(2) 0.0815(13) Uani 1 1 d . . .
H1WA H 0.1057 0.1370 0.4055 0.100 Uiso 1 1 d . . .
H1WB H 0.0961 -0.0194 0.3931 0.100 Uiso 1 1 d . . .
O2W O 0.02052(10) 0.4056(6) 0.6641(2) 0.0950(15) Uani 1 1 d . . .
H2W1 H 0.0193 0.3412 0.6985 0.100 Uiso 1 1 d . . .
H2W2 H 0.0028 0.4442 0.6354 0.100 Uiso 1 1 d . . .
O3W O 0.0166(2) 0.8026(12) 0.2700(5) 0.077(3) Uiso 0.40 1 d P A 1
O3W' O 0.0000 0.920(3) 0.2500 0.074(8) Uiso 0.20 2 d SP B 2
O2S O 0.0175(6) 1.087(3) 0.2859(13) 0.141(9) Uiso 0.25 1 d PD C 3
H2S H 0.0362 1.1040 0.3151 0.212 Uiso 0.25 1 calc PR C 3
C2S C 0.0000 1.242(3) 0.2500 0.155(10) Uiso 0.50 2 d SPD C 3
H2S1 H -0.0162 1.2673 0.2697 0.233 Uiso 0.25 1 calc PR C 3
H2S2 H -0.0102 1.2314 0.1972 0.233 Uiso 0.25 1 calc PR C 3
H2S3 H 0.0160 1.3217 0.2617 0.233 Uiso 0.25 1 calc PR C 3
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'
Ni Ni 0.3393 1.1124 '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'
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
N101 Ni11 O101 91.17(14) . . ?
N101 Ni11 O10 174.58(13) . . ?
O101 Ni11 O10 93.59(12) . . ?
N101 Ni11 O12 94.44(13) . . ?
O101 Ni11 O12 95.48(13) . . ?
O10 Ni11 O12 87.69(12) . . ?
N101 Ni11 O103 98.97(13) . . ?
O101 Ni11 O103 91.84(13) . . ?
O10 Ni11 O103 78.30(11) . . ?
O12 Ni11 O103 164.58(12) . . ?
N101 Ni11 N103 82.56(14) . . ?
O101 Ni11 N103 173.09(13) . . ?
O10 Ni11 N103 92.56(12) . . ?
O12 Ni11 N103 87.93(13) . . ?
O103 Ni11 N103 86.30(13) . . ?
N102 Ni12 O103 104.40(13) . . ?
N102 Ni12 O102 85.52(16) . . ?
O103 Ni12 O102 87.36(14) . . ?
N102 Ni12 O10 176.29(13) . . ?
O103 Ni12 O10 79.20(11) . . ?
O102 Ni12 O10 93.80(14) . . ?
N102 Ni12 O12W 88.70(17) . . ?
O103 Ni12 O12W 166.52(15) . . ?
O102 Ni12 O12W 90.59(17) . . ?
O10 Ni12 O12W 87.65(15) . . ?
N102 Ni12 N104 84.00(15) . . ?
O103 Ni12 N104 91.54(12) . . ?
O102 Ni12 N104 168.84(15) . . ?
O10 Ni12 N104 96.90(13) . . ?
O12W Ni12 N104 92.98(16) . . ?
C100 O101 Ni11 127.1(3) . . ?
C119 O102 Ni12 126.9(3) . . ?
C119 O102 H2 115(4) . . ?
Ni12 O102 H2 117(4) . . ?
C126 O103 Ni12 117.2(2) . . ?
C126 O103 Ni11 115.6(2) . . ?
Ni12 O103 Ni11 97.72(12) . . ?
C106 N101 C107 118.2(4) . . ?
C106 N101 Ni11 126.3(3) . . ?
C107 N101 Ni11 115.5(3) . . ?
C113 N102 C112 119.6(4) . . ?
C113 N102 Ni12 124.9(3) . . ?
C112 N102 Ni12 112.5(3) . . ?
C108 N103 C120 113.3(3) . . ?
C108 N103 C109 109.8(3) . . ?
C120 N103 C109 101.9(3) . . ?
C108 N103 Ni11 101.8(3) . . ?
C120 N103 Ni11 115.7(3) . . ?
C109 N103 Ni11 114.7(3) . . ?
C120 N104 C111 112.8(3) . . ?
C120 N104 C110 102.3(3) . . ?
C111 N104 C110 111.0(3) . . ?
C120 N104 Ni12 113.0(3) . . ?
C111 N104 Ni12 104.7(3) . . ?
C110 N104 Ni12 113.3(3) . . ?
Ni12 O12W H12A 140(3) . . ?
Ni12 O12W H12B 91(7) . . ?
H12A O12W H12B 129(7) . . ?
C10 O10 Ni11 127.5(3) . . ?
C10 O10 Ni12 134.5(3) . . ?
Ni11 O10 Ni12 97.96(12) . . ?
C12 O12 Ni11 123.7(3) . . ?
O11 C10 O10 123.4(4) . . ?
O11 C10 C11 121.3(4) . . ?
O10 C10 C11 115.3(4) . . ?
C10 C11 C12 111.9(4) . . ?
C10 C11 H11G 109.2 . . ?
C12 C11 H11G 109.2 . . ?
C10 C11 H11H 109.2 . . ?
C12 C11 H11H 109.2 . . ?
H11G C11 H11H 107.9 . . ?
O13 C12 O12 125.2(5) . . ?
O13 C12 C11 117.3(5) . . ?
O12 C12 C11 117.5(4) . . ?
O101 C100 C101 119.9(4) . . ?
O101 C100 C105 124.7(4) . . ?
C101 C100 C105 115.4(4) . . ?
C102 C101 C100 123.1(5) . . ?
C102 C101 H101 118.5 . . ?
C100 C101 H101 118.5 . . ?
C101 C102 C103 120.6(5) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C102 C103 C104 118.8(5) . . ?
C102 C103 H103 120.6 . . ?
C104 C103 H103 120.6 . . ?
C103 C104 C105 121.7(5) . . ?
C103 C104 H104 119.1 . . ?
C105 C104 H104 119.1 . . ?
N101 C106 C105 127.2(4) . . ?
N101 C106 H106 116.4 . . ?
C105 C106 H106 116.4 . . ?
C104 C105 C100 120.3(5) . . ?
C104 C105 C106 116.6(5) . . ?
C100 C105 C106 123.1(4) . . ?
N101 C107 C108 108.4(4) . . ?
N101 C107 H10A 110.0 . . ?
C108 C107 H10A 110.0 . . ?
N101 C107 H10B 110.0 . . ?
C108 C107 H10B 110.0 . . ?
H10A C107 H10B 108.4 . . ?
N103 C108 C107 111.9(4) . . ?
N103 C108 H10C 109.2 . . ?
C107 C108 H10C 109.2 . . ?
N103 C108 H10D 109.2 . . ?
C107 C108 H10D 109.2 . . ?
H10C C108 H10D 107.9 . . ?
N103 C109 C110 104.8(4) . . ?
N103 C109 H10E 110.8 . . ?
C110 C109 H10E 110.8 . . ?
N103 C109 H10F 110.8 . . ?
C110 C109 H10F 110.8 . . ?
H10E C109 H10F 108.9 . . ?
N104 C110 C109 105.1(4) . . ?
N104 C110 H11A 110.7 . . ?
C109 C110 H11A 110.7 . . ?
N104 C110 H11B 110.7 . . ?
C109 C110 H11B 110.7 . . ?
H11A C110 H11B 108.8 . . ?
N104 C111 C112 110.8(4) . . ?
N104 C111 H11C 109.5 . . ?
C112 C111 H11C 109.5 . . ?
N104 C111 H11D 109.5 . . ?
C112 C111 H11D 109.5 . . ?
H11C C111 H11D 108.1 . . ?
N102 C112 C111 108.3(4) . . ?
N102 C112 H11E 110.0 . . ?
C111 C112 H11E 110.0 . . ?
N102 C112 H11F 110.0 . . ?
C111 C112 H11F 110.0 . . ?
H11E C112 H11F 108.4 . . ?
N102 C113 C114 125.8(4) . . ?
N102 C113 H113 117.1 . . ?
C114 C113 H113 117.1 . . ?
C115 C114 C119 117.7(5) . . ?
C115 C114 C113 117.0(5) . . ?
C119 C114 C113 125.2(4) . . ?
C116 C115 C114 121.1(6) . . ?
C116 C115 H115 119.4 . . ?
C114 C115 H115 119.4 . . ?
C117 C116 C115 119.7(5) . . ?
C117 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C118 C117 C116 121.0(6) . . ?
C118 C117 H117 119.5 . . ?
C116 C117 H117 119.5 . . ?
C117 C118 C119 120.5(6) . . ?
C117 C118 H118 119.7 . . ?
C119 C118 H118 119.7 . . ?
O102 C119 C118 121.4(5) . . ?
O102 C119 C114 118.8(4) . . ?
C118 C119 C114 119.8(5) . . ?
N104 C120 N103 101.1(3) . . ?
N104 C120 C121 115.1(4) . . ?
N103 C120 C121 114.2(3) . . ?
N104 C120 H120 108.7 . . ?
N103 C120 H120 108.7 . . ?
C121 C120 H120 108.7 . . ?
C122 C121 C126 120.5(4) . . ?
C122 C121 C120 119.9(4) . . ?
C126 C121 C120 119.6(4) . . ?
C123 C122 C121 120.2(5) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C124 C123 C122 119.9(5) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
C123 C124 C125 121.0(5) . . ?
C123 C124 H124 119.5 . . ?
C125 C124 H124 119.5 . . ?
C126 C125 C124 119.8(5) . . ?
C126 C125 H125 120.1 . . ?
C124 C125 H125 120.1 . . ?
O103 C126 C125 121.1(4) . . ?
O103 C126 C121 120.4(4) . . ?
C125 C126 C121 118.5(4) . . ?
N1S C10S C11S 177.5(9) . . ?
C10S C11S H11I 109.5 . . ?
C10S C11S H11J 109.5 . . ?
H11I C11S H11J 109.5 . . ?
C10S C11S H11K 109.5 . . ?
H11I C11S H11K 109.5 . . ?
H11J C11S H11K 109.5 . . ?
H1WA O1W H1WB 90.6 . . ?
H2W1 O2W H2W2 116.6 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
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
Ni11 N101 1.994(4) . ?
Ni11 O101 2.024(3) . ?
Ni11 O10 2.044(3) . ?
Ni11 O12 2.083(3) . ?
Ni11 O103 2.086(3) . ?
Ni11 N103 2.236(4) . ?
Ni12 N102 2.016(4) . ?
Ni12 O103 2.028(3) . ?
Ni12 O102 2.061(4) . ?
Ni12 O10 2.063(3) . ?
Ni12 O12W 2.067(4) . ?
Ni12 N104 2.130(4) . ?
O101 C100 1.306(5) . ?
O102 C119 1.351(6) . ?
O102 H2 0.69(4) . ?
O103 C126 1.346(5) . ?
N101 C106 1.282(6) . ?
N101 C107 1.467(5) . ?
N102 C113 1.288(6) . ?
N102 C112 1.457(6) . ?
N103 C108 1.487(6) . ?
N103 C120 1.497(5) . ?
N103 C109 1.501(6) . ?
N104 C120 1.492(5) . ?
N104 C111 1.498(6) . ?
N104 C110 1.506(6) . ?
O12W H12A 0.90(5) . ?
O12W H12B 0.73(8) . ?
O10 C10 1.290(5) . ?
O11 C10 1.233(5) . ?
O12 C12 1.265(5) . ?
O13 C12 1.247(5) . ?
C10 C11 1.513(6) . ?
C11 C12 1.538(7) . ?
C11 H11G 0.9700 . ?
C11 H11H 0.9700 . ?
C100 C101 1.421(6) . ?
C100 C105 1.427(7) . ?
C101 C102 1.372(7) . ?
C101 H101 0.9300 . ?
C102 C103 1.378(8) . ?
C102 H102 0.9300 . ?
C103 C104 1.383(7) . ?
C103 H103 0.9300 . ?
C104 C105 1.402(6) . ?
C104 H104 0.9300 . ?
C105 C106 1.452(6) . ?
C106 H106 0.9300 . ?
C107 C108 1.533(6) . ?
C107 H10A 0.9700 . ?
C107 H10B 0.9700 . ?
C108 H10C 0.9700 . ?
C108 H10D 0.9700 . ?
C109 C110 1.531(7) . ?
C109 H10E 0.9700 . ?
C109 H10F 0.9700 . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 C112 1.527(7) . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C112 H11E 0.9700 . ?
C112 H11F 0.9700 . ?
C113 C114 1.451(7) . ?
C113 H113 0.9300 . ?
C114 C115 1.404(7) . ?
C114 C119 1.413(7) . ?
C115 C116 1.378(8) . ?
C115 H115 0.9300 . ?
C116 C117 1.371(9) . ?
C116 H116 0.9300 . ?
C117 C118 1.363(7) . ?
C117 H117 0.9300 . ?
C118 C119 1.388(7) . ?
C118 H118 0.9300 . ?
C120 C121 1.510(6) . ?
C120 H120 0.9800 . ?
C121 C122 1.381(6) . ?
C121 C126 1.412(6) . ?
C122 C123 1.375(7) . ?
C122 H122 0.9300 . ?
C123 C124 1.373(7) . ?
C123 H123 0.9300 . ?
C124 C125 1.392(7) . ?
C124 H124 0.9300 . ?
C125 C126 1.387(6) . ?
C125 H125 0.9300 . ?
N1S C10S 1.119(8) . ?
C10S C11S 1.461(10) . ?
C11S H11I 0.9600 . ?
C11S H11J 0.9600 . ?
C11S H11K 0.9600 . ?
O1W H1WA 0.9614 . ?
O1W H1WB 1.0630 . ?
O2W H2W1 0.8988 . ?
O2W H2W2 0.8428 . ?
O2S C2S 1.61(3) . ?
O2S H2S 0.8200 . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
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
O102 H2 O1W 0.69(4) 1.85(5) 2.543(5) 172(6) .
O12W H12A O2W 0.90(5) 1.80(5) 2.697(6) 175(5) .
O12W H12B O11 0.73(8) 1.97(8) 2.692(6) 167(10) .
O1W H1WA O101 0.96 1.81 2.728(5) 158.7 .
O1W H1WB O13 1.06 1.81 2.741(5) 143.6 1_545
O2W H2W1 O3W 0.90 1.93 2.824(11) 178.0 6_566
O2W H2W2 O11 0.84 1.96 2.806(5) 178.4 5_566
O2S H2S O1W 0.82 2.27 3.07(2) 163.7 1_565
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N101 Ni11 O101 C100 -7.1(4) . . . . ?
O10 Ni11 O101 C100 175.5(3) . . . . ?
O12 Ni11 O101 C100 87.5(4) . . . . ?
O103 Ni11 O101 C100 -106.1(4) . . . . ?
N102 Ni12 O102 C119 37.8(4) . . . . ?
O103 Ni12 O102 C119 142.4(4) . . . . ?
O10 Ni12 O102 C119 -138.6(4) . . . . ?
O12W Ni12 O102 C119 -50.9(4) . . . . ?
N104 Ni12 O102 C119 57.9(10) . . . . ?
N102 Ni12 O103 C126 -37.4(3) . . . . ?
O102 Ni12 O103 C126 -122.0(3) . . . . ?
O10 Ni12 O103 C126 143.6(3) . . . . ?
O12W Ni12 O103 C126 156.5(6) . . . . ?
N104 Ni12 O103 C126 46.9(3) . . . . ?
N102 Ni12 O103 Ni11 -161.38(13) . . . . ?
O102 Ni12 O103 Ni11 113.94(15) . . . . ?
O10 Ni12 O103 Ni11 19.56(11) . . . . ?
O12W Ni12 O103 Ni11 32.4(7) . . . . ?
N104 Ni12 O103 Ni11 -77.17(14) . . . . ?
N101 Ni11 O103 C126 30.3(3) . . . . ?
O101 Ni11 O103 C126 121.8(3) . . . . ?
O10 Ni11 O103 C126 -145.0(3) . . . . ?
O12 Ni11 O103 C126 -119.8(5) . . . . ?
N103 Ni11 O103 C126 -51.6(3) . . . . ?
N101 Ni11 O103 Ni12 155.44(13) . . . . ?
O101 Ni11 O103 Ni12 -113.09(13) . . . . ?
O10 Ni11 O103 Ni12 -19.81(11) . . . . ?
O12 Ni11 O103 Ni12 5.3(5) . . . . ?
N103 Ni11 O103 Ni12 73.58(13) . . . . ?
O101 Ni11 N101 C106 5.8(4) . . . . ?
O12 Ni11 N101 C106 -89.8(4) . . . . ?
O103 Ni11 N101 C106 97.8(4) . . . . ?
N103 Ni11 N101 C106 -177.2(4) . . . . ?
O101 Ni11 N101 C107 -175.0(3) . . . . ?
O12 Ni11 N101 C107 89.4(3) . . . . ?
O103 Ni11 N101 C107 -82.9(3) . . . . ?
N103 Ni11 N101 C107 2.1(3) . . . . ?
O103 Ni12 N102 C113 -119.2(4) . . . . ?
O102 Ni12 N102 C113 -33.1(4) . . . . ?
O12W Ni12 N102 C113 57.6(4) . . . . ?
N104 Ni12 N102 C113 150.7(4) . . . . ?
O103 Ni12 N102 C112 80.5(3) . . . . ?
O102 Ni12 N102 C112 166.7(3) . . . . ?
O12W Ni12 N102 C112 -102.6(3) . . . . ?
N104 Ni12 N102 C112 -9.5(3) . . . . ?
N101 Ni11 N103 C108 22.7(3) . . . . ?
O10 Ni11 N103 C108 -159.6(3) . . . . ?
O12 Ni11 N103 C108 -72.0(3) . . . . ?
O103 Ni11 N103 C108 122.3(3) . . . . ?
N101 Ni11 N103 C120 -100.5(3) . . . . ?
O10 Ni11 N103 C120 77.1(3) . . . . ?
O12 Ni11 N103 C120 164.7(3) . . . . ?
O103 Ni11 N103 C120 -1.0(3) . . . . ?
N101 Ni11 N103 C109 141.2(3) . . . . ?
O10 Ni11 N103 C109 -41.1(3) . . . . ?
O12 Ni11 N103 C109 46.5(3) . . . . ?
O103 Ni11 N103 C109 -119.2(3) . . . . ?
N102 Ni12 N104 C120 106.3(3) . . . . ?
O103 Ni12 N104 C120 2.0(3) . . . . ?
O102 Ni12 N104 C120 86.2(8) . . . . ?
O10 Ni12 N104 C120 -77.3(3) . . . . ?
O12W Ni12 N104 C120 -165.3(3) . . . . ?
N102 Ni12 N104 C111 -16.8(3) . . . . ?
O103 Ni12 N104 C111 -121.1(3) . . . . ?
O102 Ni12 N104 C111 -37.0(9) . . . . ?
O10 Ni12 N104 C111 159.6(3) . . . . ?
O12W Ni12 N104 C111 71.6(3) . . . . ?
N102 Ni12 N104 C110 -137.9(3) . . . . ?
O103 Ni12 N104 C110 117.7(3) . . . . ?
O102 Ni12 N104 C110 -158.1(7) . . . . ?
O10 Ni12 N104 C110 38.4(3) . . . . ?
O12W Ni12 N104 C110 -49.6(3) . . . . ?
O101 Ni11 O10 C10 -67.3(4) . . . . ?
O12 Ni11 O10 C10 28.1(3) . . . . ?
O103 Ni11 O10 C10 -158.4(4) . . . . ?
N103 Ni11 O10 C10 115.9(3) . . . . ?
O101 Ni11 O10 Ni12 110.62(13) . . . . ?
O12 Ni11 O10 Ni12 -154.03(13) . . . . ?
O103 Ni11 O10 Ni12 19.47(11) . . . . ?
N103 Ni11 O10 Ni12 -66.21(14) . . . . ?
O103 Ni12 O10 C10 157.7(4) . . . . ?
O102 Ni12 O10 C10 71.1(4) . . . . ?
O12W Ni12 O10 C10 -19.3(4) . . . . ?
N104 Ni12 O10 C10 -112.1(4) . . . . ?
O103 Ni12 O10 Ni11 -19.98(11) . . . . ?
O102 Ni12 O10 Ni11 -106.56(14) . . . . ?
O12W Ni12 O10 Ni11 163.00(16) . . . . ?
N104 Ni12 O10 Ni11 70.28(14) . . . . ?
N101 Ni11 O12 C12 165.0(4) . . . . ?
O101 Ni11 O12 C12 73.4(4) . . . . ?
O10 Ni11 O12 C12 -19.9(4) . . . . ?
O103 Ni11 O12 C12 -44.6(7) . . . . ?
N103 Ni11 O12 C12 -112.6(4) . . . . ?
Ni11 O10 C10 O11 -174.8(3) . . . . ?
Ni12 O10 C10 O11 8.1(7) . . . . ?
Ni11 O10 C10 C11 5.5(6) . . . . ?
Ni12 O10 C10 C11 -171.5(3) . . . . ?
O11 C10 C11 C12 123.5(5) . . . . ?
O10 C10 C11 C12 -56.9(6) . . . . ?
Ni11 O12 C12 O13 160.4(4) . . . . ?
Ni11 O12 C12 C11 -19.4(6) . . . . ?
C10 C11 C12 O13 -114.0(5) . . . . ?
C10 C11 C12 O12 65.8(6) . . . . ?
Ni11 O101 C100 C101 -174.5(3) . . . . ?
Ni11 O101 C100 C105 4.7(6) . . . . ?
O101 C100 C101 C102 -179.7(4) . . . . ?
C105 C100 C101 C102 1.0(7) . . . . ?
C100 C101 C102 C103 -0.8(8) . . . . ?
C101 C102 C103 C104 0.4(8) . . . . ?
C102 C103 C104 C105 -0.2(8) . . . . ?
C107 N101 C106 C105 178.5(4) . . . . ?
Ni11 N101 C106 C105 -2.2(7) . . . . ?
C103 C104 C105 C100 0.5(7) . . . . ?
C103 C104 C105 C106 179.0(5) . . . . ?
O101 C100 C105 C104 179.9(4) . . . . ?
C101 C100 C105 C104 -0.8(6) . . . . ?
O101 C100 C105 C106 1.4(7) . . . . ?
C101 C100 C105 C106 -179.3(4) . . . . ?
N101 C106 C105 C104 178.6(5) . . . . ?
N101 C106 C105 C100 -2.8(8) . . . . ?
C106 N101 C107 C108 152.9(4) . . . . ?
Ni11 N101 C107 C108 -26.4(5) . . . . ?
C120 N103 C108 C107 81.1(5) . . . . ?
C109 N103 C108 C107 -165.8(4) . . . . ?
Ni11 N103 C108 C107 -43.8(4) . . . . ?
N101 C107 C108 N103 48.7(5) . . . . ?
C108 N103 C109 C110 -151.0(4) . . . . ?
C120 N103 C109 C110 -30.7(4) . . . . ?
Ni11 N103 C109 C110 95.1(4) . . . . ?
C120 N104 C110 C109 27.2(4) . . . . ?
C111 N104 C110 C109 147.8(4) . . . . ?
Ni12 N104 C110 C109 -94.7(4) . . . . ?
N103 C109 C110 N104 2.2(5) . . . . ?
C120 N104 C111 C112 -83.5(4) . . . . ?
C110 N104 C111 C112 162.4(4) . . . . ?
Ni12 N104 C111 C112 39.8(4) . . . . ?
C113 N102 C112 C111 -127.8(4) . . . . ?
Ni12 N102 C112 C111 33.6(4) . . . . ?
N104 C111 C112 N102 -49.7(5) . . . . ?
C112 N102 C113 C114 179.5(4) . . . . ?
Ni12 N102 C113 C114 20.6(7) . . . . ?
N102 C113 C114 C115 -175.7(5) . . . . ?
N102 C113 C114 C119 4.8(8) . . . . ?
C119 C114 C115 C116 -0.2(8) . . . . ?
C113 C114 C115 C116 -179.8(5) . . . . ?
C114 C115 C116 C117 1.3(9) . . . . ?
C115 C116 C117 C118 -0.2(10) . . . . ?
C116 C117 C118 C119 -1.9(9) . . . . ?
Ni12 O102 C119 C118 153.9(4) . . . . ?
Ni12 O102 C119 C114 -27.1(6) . . . . ?
C117 C118 C119 O102 -178.1(5) . . . . ?
C117 C118 C119 C114 2.9(8) . . . . ?
C115 C114 C119 O102 179.1(4) . . . . ?
C113 C114 C119 O102 -1.4(7) . . . . ?
C115 C114 C119 C118 -1.8(7) . . . . ?
C113 C114 C119 C118 177.7(5) . . . . ?
C111 N104 C120 N103 -166.0(3) . . . . ?
C110 N104 C120 N103 -46.7(4) . . . . ?
Ni12 N104 C120 N103 75.5(3) . . . . ?
C111 N104 C120 C121 70.4(5) . . . . ?
C110 N104 C120 C121 -170.3(4) . . . . ?
Ni12 N104 C120 C121 -48.2(4) . . . . ?
C108 N103 C120 N104 166.0(3) . . . . ?
C109 N103 C120 N104 48.2(4) . . . . ?
Ni11 N103 C120 N104 -77.0(3) . . . . ?
C108 N103 C120 C121 -69.8(5) . . . . ?
C109 N103 C120 C121 172.4(4) . . . . ?
Ni11 N103 C120 C121 47.2(4) . . . . ?
N104 C120 C121 C122 -122.3(4) . . . . ?
N103 C120 C121 C122 121.4(4) . . . . ?
N104 C120 C121 C126 60.5(5) . . . . ?
N103 C120 C121 C126 -55.8(5) . . . . ?
C126 C121 C122 C123 2.0(7) . . . . ?
C120 C121 C122 C123 -175.2(4) . . . . ?
C121 C122 C123 C124 0.3(8) . . . . ?
C122 C123 C124 C125 -1.1(8) . . . . ?
C123 C124 C125 C126 -0.5(8) . . . . ?
Ni12 O103 C126 C125 130.5(4) . . . . ?
Ni11 O103 C126 C125 -115.1(4) . . . . ?
Ni12 O103 C126 C121 -51.6(5) . . . . ?
Ni11 O103 C126 C121 62.8(4) . . . . ?
C124 C125 C126 O103 -179.4(4) . . . . ?
C124 C125 C126 C121 2.7(7) . . . . ?
C122 C121 C126 O103 178.6(4) . . . . ?
C120 C121 C126 O103 -4.2(6) . . . . ?
C122 C121 C126 C125 -3.5(6) . . . . ?
C120 C121 C126 C125 173.7(4) . . . . ?
