#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303421.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_4303421
loop_
_publ_author_name
'Matilde Fondo'
'Noelia Ocampo'
'Ana M. García-Deibe'
'Eliseo Ruíz'
'Javier Tercero'
'Jesús Sanmartín'
_publ_section_title
;
Discovering the Complex Chemistry of a Simple NiII/H3L System:
Magnetostructural Characterization and DFT Calculations of Di- and
Polynuclear Nickel(II) Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9861
_journal_page_last               9873
_journal_paper_doi               10.1021/ic9014916
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C28 H34 N4 Ni2 O6, 1.5 ( C H4 O), H2 O, 2 O'
_chemical_formula_sum            'C29.5 H42 N4 Ni2 O10.5'
_chemical_formula_weight         738.06
_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                106.232(2)
_cell_angle_beta                 91.008(2)
_cell_angle_gamma                97.590(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5932(16)
_cell_length_b                   12.1572(17)
_cell_length_c                   13.0326(18)
_cell_measurement_reflns_used    7557
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      56.45
_cell_measurement_theta_min      4.63
_cell_volume                     1745.3(4)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'omega/phi 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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17613
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.8385
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0435
_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)+(0.0584P)²+3.6515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                4897
_reflns_number_total             6163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9014916_si_001_2.cif
_cod_data_source_block           5.3H2O.1.5MeOH
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C29.50 H42 N4 Ni2 O10.5'
_cod_database_code               4303421
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni12 Ni 0.29693(4) 0.48130(4) 0.86789(4) 0.01588(14) Uani 1 1 d . . .
Ni11 Ni 0.41756(4) 0.26836(4) 0.86539(4) 0.01697(14) Uani 1 1 d . . .
O12W O 0.2496(3) 0.6086(3) 1.0010(2) 0.0218(6) Uani 1 1 d . . .
O10 O 0.4106(2) 0.4336(2) 0.9660(2) 0.0182(6) Uani 1 1 d . . .
O101 O 0.5863(2) 0.2997(2) 0.8245(2) 0.0192(6) Uani 1 1 d . . .
O102 O 0.4185(2) 0.6035(2) 0.83611(19) 0.0192(6) Uani 1 1 d . . .
O103 O 0.3548(2) 0.3447(2) 0.75899(19) 0.0171(5) Uani 1 1 d . . .
N101 N 0.4053(3) 0.1056(3) 0.7673(2) 0.0202(7) Uani 1 1 d . . .
N102 N 0.1807(3) 0.5125(3) 0.7671(2) 0.0194(7) Uani 1 1 d . . .
N103 N 0.2418(3) 0.2066(3) 0.8977(2) 0.0188(7) Uani 1 1 d . . .
N104 N 0.1508(3) 0.3622(3) 0.8936(2) 0.0180(7) Uani 1 1 d . . .
O11S O 0.4830(2) 0.2242(2) 0.9978(2) 0.0233(6) Uani 1 1 d . . .
C11S C 0.5620(5) 0.1389(4) 0.9833(4) 0.0417(12) Uani 1 1 d . . .
H11A H 0.5219 0.0636 0.9402 0.063 Uiso 1 1 calc R . .
H11B H 0.5877 0.1329 1.0533 0.063 Uiso 1 1 calc R . .
H11C H 0.6299 0.1624 0.9466 0.063 Uiso 1 1 calc R . .
C100 C 0.6359(3) 0.2378(3) 0.7411(3) 0.0191(8) Uani 1 1 d . . .
C101 C 0.7442(3) 0.2839(3) 0.7122(3) 0.0221(9) Uani 1 1 d . . .
H101 H 0.7793 0.3589 0.7528 0.026 Uiso 1 1 calc R . .
C102 C 0.8013(4) 0.2236(3) 0.6269(3) 0.0233(9) Uani 1 1 d . . .
H102 H 0.8736 0.2584 0.6091 0.028 Uiso 1 1 calc R . .
C103 C 0.7540(4) 0.1127(4) 0.5667(3) 0.0256(9) Uani 1 1 d . . .
H103 H 0.7938 0.0707 0.5088 0.031 Uiso 1 1 calc R . .
C104 C 0.6481(4) 0.0651(3) 0.5928(3) 0.0229(9) Uani 1 1 d . . .
H104 H 0.6155 -0.0108 0.5521 0.027 Uiso 1 1 calc R . .
C105 C 0.5864(3) 0.1253(3) 0.6782(3) 0.0195(8) Uani 1 1 d . . .
C106 C 0.4756(3) 0.0651(3) 0.6965(3) 0.0207(8) Uani 1 1 d . . .
H106 H 0.4531 -0.0115 0.6518 0.025 Uiso 1 1 calc R . .
C107 C 0.2966(3) 0.0295(3) 0.7717(3) 0.0237(9) Uani 1 1 d . . .
H10A H 0.3138 -0.0490 0.7683 0.028 Uiso 1 1 calc R . .
H10B H 0.2427 0.0234 0.7100 0.028 Uiso 1 1 calc R . .
C108 C 0.2407(4) 0.0799(3) 0.8751(3) 0.0245(9) Uani 1 1 d . . .
H10C H 0.1592 0.0416 0.8707 0.029 Uiso 1 1 calc R . .
H10D H 0.2830 0.0639 0.9348 0.029 Uiso 1 1 calc R . .
C109 C 0.2087(4) 0.2553(3) 1.0097(3) 0.0225(9) Uani 1 1 d . . .
H10E H 0.2788 0.2822 1.0594 0.027 Uiso 1 1 calc R . .
H10F H 0.1571 0.1963 1.0332 0.027 Uiso 1 1 calc R . .
C110 C 0.1449(3) 0.3563(3) 1.0064(3) 0.0206(8) Uani 1 1 d . . .
H11D H 0.0630 0.3423 1.0251 0.025 Uiso 1 1 calc R . .
H11E H 0.1837 0.4293 1.0570 0.025 Uiso 1 1 calc R . .
C111 C 0.0489(3) 0.4120(3) 0.8653(3) 0.0219(8) Uani 1 1 d . . .
H11F H 0.0374 0.4800 0.9251 0.026 Uiso 1 1 calc R . .
H11G H -0.0217 0.3538 0.8560 0.026 Uiso 1 1 calc R . .
C112 C 0.0629(3) 0.4489(3) 0.7632(3) 0.0221(8) Uani 1 1 d . . .
H11H H 0.0515 0.3799 0.6999 0.027 Uiso 1 1 calc R . .
H11I H 0.0039 0.4990 0.7571 0.027 Uiso 1 1 calc R . .
C113 C 0.2013(4) 0.5720(4) 0.7011(3) 0.0260(9) Uani 1 1 d . . .
H113 H 0.1374 0.5741 0.6554 0.031 Uiso 1 1 calc R . .
C114 C 0.3113(3) 0.6364(3) 0.6886(3) 0.0232(9) Uani 1 1 d . . .
C115 C 0.3163(4) 0.6877(4) 0.6040(3) 0.0291(10) Uani 1 1 d . . .
H115 H 0.2472 0.6808 0.5610 0.035 Uiso 1 1 calc R . .
C116 C 0.4170(4) 0.7473(4) 0.5812(3) 0.0275(9) Uani 1 1 d . . .
H116 H 0.4190 0.7775 0.5213 0.033 Uiso 1 1 calc R . .
C117 C 0.5160(4) 0.7623(3) 0.6479(3) 0.0249(9) Uani 1 1 d . . .
H117 H 0.5860 0.8050 0.6346 0.030 Uiso 1 1 calc R . .
C118 C 0.5138(3) 0.7159(3) 0.7332(3) 0.0221(8) Uani 1 1 d . . .
H118 H 0.5822 0.7291 0.7787 0.027 Uiso 1 1 calc R . .
C119 C 0.4129(3) 0.6493(3) 0.7547(3) 0.0192(8) Uani 1 1 d . . .
C120 C 0.1509(3) 0.2391(3) 0.8332(3) 0.0188(8) Uani 1 1 d . . .
H120 H 0.0739 0.1942 0.8395 0.023 Uiso 1 1 calc R . .
C121 C 0.1721(3) 0.2207(3) 0.7167(3) 0.0191(8) Uani 1 1 d . . .
C122 C 0.0878(3) 0.1534(3) 0.6396(3) 0.0224(9) Uani 1 1 d . . .
H122 H 0.0207 0.1135 0.6610 0.027 Uiso 1 1 calc R . .
C123 C 0.0999(4) 0.1435(3) 0.5324(3) 0.0252(9) Uani 1 1 d . . .
H123 H 0.0416 0.0975 0.4804 0.030 Uiso 1 1 calc R . .
C124 C 0.1986(4) 0.2017(4) 0.5015(3) 0.0265(9) Uani 1 1 d . . .
H124 H 0.2069 0.1961 0.4279 0.032 Uiso 1 1 calc R . .
C125 C 0.2852(3) 0.2680(3) 0.5770(3) 0.0224(9) Uani 1 1 d . . .
H125 H 0.3527 0.3064 0.5546 0.027 Uiso 1 1 calc R . .
C126 C 0.2734(3) 0.2785(3) 0.6862(3) 0.0186(8) Uani 1 1 d . . .
H10 H 0.388(4) 0.435(4) 1.019(4) 0.027(14) Uiso 1 1 d . . .
H11S H 0.516(4) 0.283(5) 1.043(4) 0.044(15) Uiso 1 1 d . . .
H12A H 0.221(5) 0.656(5) 0.989(4) 0.048(18) Uiso 1 1 d . . .
H12B H 0.304(6) 0.635(5) 1.059(5) 0.08(2) Uiso 1 1 d . . .
O1W O 0.6239(3) 0.5192(3) 0.8167(2) 0.0230(6) Uani 1 1 d . . .
H1W1 H 0.611(5) 0.447(5) 0.814(4) 0.050(17) Uiso 1 1 d . . .
H1W2 H 0.561(4) 0.538(4) 0.814(4) 0.027(13) Uiso 1 1 d . . .
O1S O -0.1884(3) 0.6065(3) 0.7277(3) 0.0513(10) Uani 1 1 d . . .
H1S H -0.2520 0.5920 0.7545 0.077 Uiso 1 1 calc R . .
C1S C -0.1995(7) 0.5548(5) 0.6157(4) 0.071(2) Uani 1 1 d . . .
H1S1 H -0.2740 0.5673 0.5873 0.107 Uiso 1 1 calc R . .
H1S2 H -0.1970 0.4715 0.6003 0.107 Uiso 1 1 calc R . .
H1S3 H -0.1354 0.5898 0.5820 0.107 Uiso 1 1 calc R . .
O2W O 0.1489(8) 0.7860(5) 0.9494(12) 0.029(3) Uiso 0.62(5) 1 d P A 1
O2W' O 0.1323(13) 0.7834(8) 0.980(2) 0.031(4) Uiso 0.38(5) 1 d P A 2
O3W O 0.0832(12) 0.8368(12) 0.9304(11) 0.024(3) Uiso 0.20 1 d P C 3
O4W O 0.0028(7) 0.7653(7) 0.7778(6) 0.0307(18) Uiso 0.40 1 d P D 4
O4W' O 0.0577(15) 0.7950(14) 0.8026(13) 0.032(4) Uiso 0.20 1 d P E 5
O2S O 0.0905(6) 0.9656(6) 1.1228(6) 0.0391(15) Uiso 0.50 1 d P F 6
H2S H 0.1088 0.9151 1.0695 0.059 Uiso 0.50 1 calc PR F 6
C2S C 0.1898(7) 1.0139(7) 1.1932(7) 0.0275(19) Uiso 0.50 1 d P F 6
H2S1 H 0.2551 0.9719 1.1674 0.041 Uiso 0.50 1 calc PR F 6
H2S2 H 0.1727 1.0076 1.2649 0.041 Uiso 0.50 1 calc PR F 6
H2S3 H 0.2106 1.0956 1.1963 0.041 Uiso 0.50 1 calc PR F 6
O5W O 0.0689(8) 1.0159(8) 1.1821(8) 0.027(2) Uiso 0.20 1 d P G 7
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
N102 Ni12 O102 89.81(11) . . ?
N102 Ni12 O103 96.62(11) . . ?
O102 Ni12 O103 94.34(10) . . ?
N102 Ni12 O10 174.83(12) . . ?
O102 Ni12 O10 94.14(11) . . ?
O103 Ni12 O10 79.76(10) . . ?
N102 Ni12 O12W 93.20(13) . . ?
O102 Ni12 O12W 89.48(11) . . ?
O103 Ni12 O12W 169.47(11) . . ?
O10 Ni12 O12W 90.19(12) . . ?
N102 Ni12 N104 83.12(12) . . ?
O102 Ni12 N104 172.52(11) . . ?
O103 Ni12 N104 88.92(11) . . ?
O10 Ni12 N104 93.06(11) . . ?
O12W Ni12 N104 88.48(11) . . ?
N101 Ni11 O103 98.19(11) . . ?
N101 Ni11 O101 89.29(11) . . ?
O103 Ni11 O101 92.81(10) . . ?
N101 Ni11 O10 173.80(12) . . ?
O103 Ni11 O10 79.69(10) . . ?
O101 Ni11 O10 96.61(11) . . ?
N101 Ni11 O11S 93.78(12) . . ?
O103 Ni11 O11S 168.00(11) . . ?
O101 Ni11 O11S 88.08(11) . . ?
O10 Ni11 O11S 88.33(11) . . ?
N101 Ni11 N103 82.00(12) . . ?
O103 Ni11 N103 90.86(11) . . ?
O101 Ni11 N103 170.95(11) . . ?
O10 Ni11 N103 92.18(11) . . ?
O11S Ni11 N103 90.06(11) . . ?
Ni12 O12W H12A 117(4) . . ?
Ni12 O12W H12B 116(4) . . ?
H12A O12W H12B 113(6) . . ?
Ni12 O10 Ni11 96.49(11) . . ?
Ni12 O10 H10 113(4) . . ?
Ni11 O10 H10 115(4) . . ?
C100 O101 Ni11 126.8(2) . . ?
C119 O102 Ni12 126.4(2) . . ?
C126 O103 Ni11 115.9(2) . . ?
C126 O103 Ni12 114.6(2) . . ?
Ni11 O103 Ni12 97.94(10) . . ?
C106 N101 C107 117.1(3) . . ?
C106 N101 Ni11 127.5(3) . . ?
C107 N101 Ni11 115.1(2) . . ?
C113 N102 C112 118.0(3) . . ?
C113 N102 Ni12 126.9(3) . . ?
C112 N102 Ni12 114.7(2) . . ?
C108 N103 C109 109.5(3) . . ?
C108 N103 C120 113.8(3) . . ?
C109 N103 C120 102.6(3) . . ?
C108 N103 Ni11 103.5(2) . . ?
C109 N103 Ni11 115.0(2) . . ?
C120 N103 Ni11 112.7(2) . . ?
C111 N104 C120 113.8(3) . . ?
C111 N104 C110 109.4(3) . . ?
C120 N104 C110 102.1(3) . . ?
C111 N104 Ni12 102.6(2) . . ?
C120 N104 Ni12 115.0(2) . . ?
C110 N104 Ni12 114.1(2) . . ?
C11S O11S Ni11 120.4(3) . . ?
C11S O11S H11S 107(4) . . ?
Ni11 O11S H11S 110(4) . . ?
O11S C11S H11A 109.5 . . ?
O11S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
O11S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
O101 C100 C101 119.2(3) . . ?
O101 C100 C105 123.7(3) . . ?
C101 C100 C105 117.0(3) . . ?
C102 C101 C100 122.2(4) . . ?
C102 C101 H101 118.9 . . ?
C100 C101 H101 118.9 . . ?
C101 C102 C103 120.7(4) . . ?
C101 C102 H102 119.6 . . ?
C103 C102 H102 119.6 . . ?
C104 C103 C102 118.5(4) . . ?
C104 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
C103 C104 C105 122.2(4) . . ?
C103 C104 H104 118.9 . . ?
C105 C104 H104 118.9 . . ?
C104 C105 C100 119.3(4) . . ?
C104 C105 C106 116.4(3) . . ?
C100 C105 C106 124.3(3) . . ?
N101 C106 C105 126.1(4) . . ?
N101 C106 H106 117.0 . . ?
C105 C106 H106 117.0 . . ?
N101 C107 C108 108.9(3) . . ?
N101 C107 H10A 109.9 . . ?
C108 C107 H10A 109.9 . . ?
N101 C107 H10B 109.9 . . ?
C108 C107 H10B 109.9 . . ?
H10A C107 H10B 108.3 . . ?
N103 C108 C107 111.9(3) . . ?
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 105.1(3) . . ?
N103 C109 H10E 110.7 . . ?
C110 C109 H10E 110.7 . . ?
N103 C109 H10F 110.7 . . ?
C110 C109 H10F 110.7 . . ?
H10E C109 H10F 108.8 . . ?
N104 C110 C109 104.8(3) . . ?
N104 C110 H11D 110.8 . . ?
C109 C110 H11D 110.8 . . ?
N104 C110 H11E 110.8 . . ?
C109 C110 H11E 110.8 . . ?
H11D C110 H11E 108.9 . . ?
N104 C111 C112 112.7(3) . . ?
N104 C111 H11F 109.1 . . ?
C112 C111 H11F 109.1 . . ?
N104 C111 H11G 109.1 . . ?
C112 C111 H11G 109.1 . . ?
H11F C111 H11G 107.8 . . ?
N102 C112 C111 108.6(3) . . ?
N102 C112 H11H 110.0 . . ?
C111 C112 H11H 110.0 . . ?
N102 C112 H11I 110.0 . . ?
C111 C112 H11I 110.0 . . ?
H11H C112 H11I 108.3 . . ?
N102 C113 C114 126.9(4) . . ?
N102 C113 H113 116.5 . . ?
C114 C113 H113 116.5 . . ?
C115 C114 C119 118.9(4) . . ?
C115 C114 C113 117.1(4) . . ?
C119 C114 C113 124.0(3) . . ?
C116 C115 C114 122.6(4) . . ?
C116 C115 H115 118.7 . . ?
C114 C115 H115 118.7 . . ?
C115 C116 C117 118.3(4) . . ?
C115 C116 H116 120.9 . . ?
C117 C116 H116 120.9 . . ?
C118 C117 C116 120.8(4) . . ?
C118 C117 H117 119.6 . . ?
C116 C117 H117 119.6 . . ?
C117 C118 C119 121.8(4) . . ?
C117 C118 H118 119.1 . . ?
C119 C118 H118 119.1 . . ?
O102 C119 C118 118.5(3) . . ?
O102 C119 C114 124.0(3) . . ?
C118 C119 C114 117.5(3) . . ?
N104 C120 N103 100.8(3) . . ?
N104 C120 C121 113.7(3) . . ?
N103 C120 C121 115.8(3) . . ?
N104 C120 H120 108.7 . . ?
N103 C120 H120 108.7 . . ?
C121 C120 H120 108.7 . . ?
C122 C121 C126 120.2(3) . . ?
C122 C121 C120 119.8(3) . . ?
C126 C121 C120 119.9(3) . . ?
C123 C122 C121 121.1(4) . . ?
C123 C122 H122 119.4 . . ?
C121 C122 H122 119.4 . . ?
C122 C123 C124 119.2(4) . . ?
C122 C123 H123 120.4 . . ?
C124 C123 H123 120.4 . . ?
C123 C124 C125 120.8(4) . . ?
C123 C124 H124 119.6 . . ?
C125 C124 H124 119.6 . . ?
C124 C125 C126 120.3(4) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
O103 C126 C125 120.4(3) . . ?
O103 C126 C121 121.2(3) . . ?
C125 C126 C121 118.4(3) . . ?
H1W1 O1W H1W2 105(5) . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 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
Ni12 N102 2.009(3) . ?
Ni12 O102 2.043(3) . ?
Ni12 O103 2.057(3) . ?
Ni12 O10 2.065(3) . ?
Ni12 O12W 2.112(3) . ?
Ni12 N104 2.173(3) . ?
Ni11 N101 2.019(3) . ?
Ni11 O103 2.043(2) . ?
Ni11 O101 2.051(3) . ?
Ni11 O10 2.082(3) . ?
Ni11 O11S 2.102(3) . ?
Ni11 N103 2.167(3) . ?
O12W H12A 0.76(6) . ?
O12W H12B 0.93(7) . ?
O10 H10 0.75(5) . ?
O101 C100 1.326(4) . ?
O102 C119 1.334(4) . ?
O103 C126 1.334(4) . ?
N101 C106 1.279(5) . ?
N101 C107 1.474(5) . ?
N102 C113 1.276(5) . ?
N102 C112 1.470(5) . ?
N103 C108 1.484(5) . ?
N103 C109 1.491(5) . ?
N103 C120 1.496(5) . ?
N104 C111 1.482(5) . ?
N104 C120 1.484(5) . ?
N104 C110 1.495(5) . ?
O11S C11S 1.449(6) . ?
O11S H11S 0.83(5) . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C100 C101 1.407(5) . ?
C100 C105 1.422(5) . ?
C101 C102 1.382(5) . ?
C101 H101 0.9500 . ?
C102 C103 1.390(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.376(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.413(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.451(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.511(5) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C109 C110 1.525(5) . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 C112 1.524(5) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
C113 C114 1.443(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.409(5) . ?
C114 C119 1.412(5) . ?
C115 C116 1.374(6) . ?
C115 H115 0.9500 . ?
C116 C117 1.387(6) . ?
C116 H116 0.9500 . ?
C117 C118 1.379(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.411(5) . ?
C118 H118 0.9500 . ?
C120 C121 1.501(5) . ?
C120 H120 1.0000 . ?
C121 C122 1.389(5) . ?
C121 C126 1.409(5) . ?
C122 C123 1.379(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.390(6) . ?
C123 H123 0.9500 . ?
C124 C125 1.391(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.404(5) . ?
C125 H125 0.9500 . ?
O1W H1W1 0.86(6) . ?
O1W H1W2 0.80(5) . ?
O1S C1S 1.415(6) . ?
O1S H1S 0.8400 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O2S C2S 1.413(10) . ?
O2S H2S 0.8400 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
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
O10 H10 O1W 0.75(5) 2.06(5) 2.776(4) 160(5) 2_667
O11S H11S O102 0.83(5) 1.85(5) 2.669(4) 168(5) 2_667
O12W H12B O101 0.93(7) 1.89(7) 2.812(4) 175(6) 2_667
O12W H12A O2W 0.76(6) 2.06(6) 2.813(8) 177(6) .
O12W H12A O2W' 0.76(6) 1.99(6) 2.739(10) 170(6) .
O1W H1W1 O101 0.86(6) 1.82(6) 2.676(4) 174(5) .
O1W H1W2 O102 0.80(5) 1.92(5) 2.703(4) 168(5) .
O1S H1S O1W 0.84 1.90 2.715(4) 163 1_455
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
O102 Ni12 O10 Ni11 -112.14(11) . . . . ?
O103 Ni12 O10 Ni11 -18.48(10) . . . . ?
O12W Ni12 O10 Ni11 158.36(12) . . . . ?
N104 Ni12 O10 Ni11 69.87(12) . . . . ?
O103 Ni11 O10 Ni12 18.61(10) . . . . ?
O101 Ni11 O10 Ni12 110.27(11) . . . . ?
O11S Ni11 O10 Ni12 -161.86(12) . . . . ?
N103 Ni11 O10 Ni12 -71.86(12) . . . . ?
N101 Ni11 O101 C100 16.6(3) . . . . ?
O103 Ni11 O101 C100 -81.5(3) . . . . ?
O10 Ni11 O101 C100 -161.5(3) . . . . ?
O11S Ni11 O101 C100 110.4(3) . . . . ?
N102 Ni12 O102 C119 -15.4(3) . . . . ?
O103 Ni12 O102 C119 81.2(3) . . . . ?
O10 Ni12 O102 C119 161.3(3) . . . . ?
O12W Ni12 O102 C119 -108.6(3) . . . . ?
N101 Ni11 O103 C126 33.1(3) . . . . ?
O101 Ni11 O103 C126 122.7(2) . . . . ?
O10 Ni11 O103 C126 -141.0(3) . . . . ?
O11S Ni11 O103 C126 -143.3(5) . . . . ?
N103 Ni11 O103 C126 -49.0(2) . . . . ?
N101 Ni11 O103 Ni12 155.36(12) . . . . ?
O101 Ni11 O103 Ni12 -114.96(10) . . . . ?
O10 Ni11 O103 Ni12 -18.74(10) . . . . ?
O11S Ni11 O103 Ni12 -21.0(6) . . . . ?
N103 Ni11 O103 Ni12 73.32(11) . . . . ?
N102 Ni12 O103 C126 -34.0(3) . . . . ?
O102 Ni12 O103 C126 -124.4(2) . . . . ?
O10 Ni12 O103 C126 142.2(3) . . . . ?
O12W Ni12 O103 C126 124.7(6) . . . . ?
N104 Ni12 O103 C126 48.9(2) . . . . ?
N102 Ni12 O103 Ni11 -157.36(12) . . . . ?
O102 Ni12 O103 Ni11 112.33(11) . . . . ?
O10 Ni12 O103 Ni11 18.90(10) . . . . ?
O12W Ni12 O103 Ni11 1.3(6) . . . . ?
N104 Ni12 O103 Ni11 -74.41(12) . . . . ?
O103 Ni11 N101 C106 79.7(3) . . . . ?
O101 Ni11 N101 C106 -13.0(3) . . . . ?
O11S Ni11 N101 C106 -101.0(3) . . . . ?
N103 Ni11 N101 C106 169.5(3) . . . . ?
O103 Ni11 N101 C107 -93.8(3) . . . . ?
O101 Ni11 N101 C107 173.5(3) . . . . ?
O11S Ni11 N101 C107 85.4(3) . . . . ?
N103 Ni11 N101 C107 -4.1(3) . . . . ?
O102 Ni12 N102 C113 11.3(3) . . . . ?
O103 Ni12 N102 C113 -83.0(3) . . . . ?
O12W Ni12 N102 C113 100.8(3) . . . . ?
N104 Ni12 N102 C113 -171.1(4) . . . . ?
O102 Ni12 N102 C112 -175.5(3) . . . . ?
O103 Ni12 N102 C112 90.2(3) . . . . ?
O12W Ni12 N102 C112 -86.0(3) . . . . ?
N104 Ni12 N102 C112 2.1(2) . . . . ?
N101 Ni11 N103 C108 26.4(2) . . . . ?
O103 Ni11 N103 C108 124.6(2) . . . . ?
O10 Ni11 N103 C108 -155.7(2) . . . . ?
O11S Ni11 N103 C108 -67.4(2) . . . . ?
N101 Ni11 N103 C109 145.8(3) . . . . ?
O103 Ni11 N103 C109 -116.0(2) . . . . ?
O10 Ni11 N103 C109 -36.3(3) . . . . ?
O11S Ni11 N103 C109 52.0(3) . . . . ?
N101 Ni11 N103 C120 -97.0(2) . . . . ?
O103 Ni11 N103 C120 1.2(2) . . . . ?
O10 Ni11 N103 C120 80.9(2) . . . . ?
O11S Ni11 N103 C120 169.2(2) . . . . ?
N102 Ni12 N104 C111 -24.7(2) . . . . ?
O103 Ni12 N104 C111 -121.6(2) . . . . ?
O10 Ni12 N104 C111 158.8(2) . . . . ?
O12W Ni12 N104 C111 68.7(2) . . . . ?
N102 Ni12 N104 C120 99.4(3) . . . . ?
O103 Ni12 N104 C120 2.6(2) . . . . ?
O10 Ni12 N104 C120 -77.1(2) . . . . ?
O12W Ni12 N104 C120 -167.2(3) . . . . ?
N102 Ni12 N104 C110 -143.0(3) . . . . ?
O103 Ni12 N104 C110 120.2(2) . . . . ?
O10 Ni12 N104 C110 40.6(2) . . . . ?
O12W Ni12 N104 C110 -49.6(2) . . . . ?
N101 Ni11 O11S C11S 36.4(3) . . . . ?
O103 Ni11 O11S C11S -147.3(5) . . . . ?
O101 Ni11 O11S C11S -52.8(3) . . . . ?
O10 Ni11 O11S C11S -149.5(3) . . . . ?
N103 Ni11 O11S C11S 118.3(3) . . . . ?
Ni11 O101 C100 C101 167.1(3) . . . . ?
Ni11 O101 C100 C105 -13.6(5) . . . . ?
O101 C100 C101 C102 179.4(3) . . . . ?
C105 C100 C101 C102 0.0(5) . . . . ?
C100 C101 C102 C103 -1.3(6) . . . . ?
C101 C102 C103 C104 1.1(6) . . . . ?
C102 C103 C104 C105 0.2(6) . . . . ?
C103 C104 C105 C100 -1.4(6) . . . . ?
C103 C104 C105 C106 179.6(4) . . . . ?
O101 C100 C105 C104 -178.0(3) . . . . ?
C101 C100 C105 C104 1.3(5) . . . . ?
O101 C100 C105 C106 0.8(6) . . . . ?
C101 C100 C105 C106 -179.9(3) . . . . ?
C107 N101 C106 C105 179.7(3) . . . . ?
Ni11 N101 C106 C105 6.3(6) . . . . ?
C104 C105 C106 N101 -177.9(4) . . . . ?
C100 C105 C106 N101 3.3(6) . . . . ?
C106 N101 C107 C108 166.3(3) . . . . ?
Ni11 N101 C107 C108 -19.4(4) . . . . ?
C109 N103 C108 C107 -168.5(3) . . . . ?
C120 N103 C108 C107 77.4(4) . . . . ?
Ni11 N103 C108 C107 -45.3(3) . . . . ?
N101 C107 C108 N103 44.4(4) . . . . ?
C108 N103 C109 C110 -147.9(3) . . . . ?
C120 N103 C109 C110 -26.7(4) . . . . ?
Ni11 N103 C109 C110 96.1(3) . . . . ?
C111 N104 C110 C109 152.0(3) . . . . ?
C120 N104 C110 C109 31.0(4) . . . . ?
Ni12 N104 C110 C109 -93.8(3) . . . . ?
N103 C109 C110 N104 -2.6(4) . . . . ?
C120 N104 C111 C112 -80.8(4) . . . . ?
C110 N104 C111 C112 165.7(3) . . . . ?
Ni12 N104 C111 C112 44.1(3) . . . . ?
C113 N102 C112 C111 -165.0(3) . . . . ?
Ni12 N102 C112 C111 21.1(4) . . . . ?
N104 C111 C112 N102 -45.2(4) . . . . ?
C112 N102 C113 C114 -177.2(4) . . . . ?
Ni12 N102 C113 C114 -4.2(6) . . . . ?
N102 C113 C114 C115 174.6(4) . . . . ?
N102 C113 C114 C119 -4.6(7) . . . . ?
C119 C114 C115 C116 1.9(6) . . . . ?
C113 C114 C115 C116 -177.4(4) . . . . ?
C114 C115 C116 C117 -3.4(7) . . . . ?
C115 C116 C117 C118 1.7(6) . . . . ?
C116 C117 C118 C119 1.6(6) . . . . ?
Ni12 O102 C119 C118 -168.1(3) . . . . ?
Ni12 O102 C119 C114 12.5(5) . . . . ?
C117 C118 C119 O102 177.4(4) . . . . ?
C117 C118 C119 C114 -3.1(6) . . . . ?
C115 C114 C119 O102 -179.2(4) . . . . ?
C113 C114 C119 O102 0.0(6) . . . . ?
C115 C114 C119 C118 1.4(6) . . . . ?
C113 C114 C119 C118 -179.4(4) . . . . ?
C111 N104 C120 N103 -165.6(3) . . . . ?
C110 N104 C120 N103 -47.8(3) . . . . ?
Ni12 N104 C120 N103 76.4(3) . . . . ?
C111 N104 C120 C121 69.7(4) . . . . ?
C110 N104 C120 C121 -172.5(3) . . . . ?
Ni12 N104 C120 C121 -48.3(4) . . . . ?
C108 N103 C120 N104 164.4(3) . . . . ?
C109 N103 C120 N104 46.3(3) . . . . ?
Ni11 N103 C120 N104 -78.1(3) . . . . ?
C108 N103 C120 C121 -72.3(4) . . . . ?
C109 N103 C120 C121 169.5(3) . . . . ?
Ni11 N103 C120 C121 45.2(4) . . . . ?
N104 C120 C121 C122 -119.1(4) . . . . ?
N103 C120 C121 C122 124.8(4) . . . . ?
N104 C120 C121 C126 56.4(5) . . . . ?
N103 C120 C121 C126 -59.8(5) . . . . ?
C126 C121 C122 C123 -1.4(6) . . . . ?
C120 C121 C122 C123 174.1(4) . . . . ?
C121 C122 C123 C124 0.3(6) . . . . ?
C122 C123 C124 C125 0.9(6) . . . . ?
C123 C124 C125 C126 -0.9(6) . . . . ?
Ni11 O103 C126 C125 -128.9(3) . . . . ?
Ni12 O103 C126 C125 118.1(3) . . . . ?
Ni11 O103 C126 C121 53.2(4) . . . . ?
Ni12 O103 C126 C121 -59.8(4) . . . . ?
C124 C125 C126 O103 -178.1(4) . . . . ?
C124 C125 C126 C121 -0.2(6) . . . . ?
C122 C121 C126 O103 179.2(3) . . . . ?
C120 C121 C126 O103 3.8(5) . . . . ?
C122 C121 C126 C125 1.3(6) . . . . ?
C120 C121 C126 C125 -174.1(3) . . . . ?
