#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:10:05 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179778 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/74/7007494.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_7007494
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         'C35 H34 N4 Ni11 O8, C H4 O'
_chemical_formula_sum            'C36 H38 N4 Ni11 O9'
_chemical_formula_weight         788.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 108.36(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.899(2)
_cell_length_b                   11.4993(17)
_cell_length_c                   19.048(3)
_cell_measurement_reflns_used    1803
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.86
_cell_volume                     3305.2(8)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (A. Altomare et al, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31327
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.842133
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0213P)²+3.3407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                6021
_reflns_number_total             7984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606414k.txt
_cod_data_source_block           3.MeOH
_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      'P 21/c'
_cod_database_code               7007494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni12 Ni 0.664842(18) 0.13613(2) 0.888109(15) 0.01339(7) Uani 1 1 d . . .
Ni11 Ni 0.722503(18) -0.08125(2) 0.986913(15) 0.01333(7) Uani 1 1 d . . .
O101 O 0.83401(10) -0.03168(14) 1.06419(9) 0.0178(3) Uani 1 1 d . . .
O102 O 0.76556(10) 0.25241(14) 0.93268(9) 0.0166(3) Uani 1 1 d . . .
O103 O 0.75761(10) 0.00758(13) 0.90728(8) 0.0143(3) Uani 1 1 d . . .
N101 N 0.77252(12) -0.23964(16) 0.98296(10) 0.0158(4) Uani 1 1 d . . .
N102 N 0.66406(12) 0.18984(17) 0.78762(10) 0.0161(4) Uani 1 1 d . . .
N103 N 0.60860(12) -0.14781(16) 0.90207(10) 0.0142(4) Uani 1 1 d . . .
N104 N 0.56654(12) 0.01262(16) 0.82714(10) 0.0141(4) Uani 1 1 d . . .
O1W O 0.67920(12) -0.14033(16) 1.07495(9) 0.0179(3) Uani 1 1 d . . .
O10 O 0.66447(10) 0.08167(13) 0.99115(8) 0.0145(3) Uani 1 1 d . . .
O12 O 0.56108(10) 0.24667(14) 0.88203(9) 0.0186(3) Uani 1 1 d . . .
O11 O 0.68155(11) 0.08434(14) 1.11172(8) 0.0189(3) Uani 1 1 d . . .
C10 C 0.67380(14) 0.1352(2) 1.05264(12) 0.0145(4) Uani 1 1 d . . .
C11 C 0.67636(15) 0.26550(19) 1.05336(12) 0.0151(5) Uani 1 1 d . . .
C12 C 0.74202(15) 0.3197(2) 1.11076(12) 0.0184(5) Uani 1 1 d . . .
H12 H 0.7841 0.2748 1.1450 0.022 Uiso 1 1 calc R . .
C13 C 0.74498(16) 0.4399(2) 1.11706(13) 0.0218(5) Uani 1 1 d . . .
H13 H 0.7903 0.4755 1.1541 0.026 Uiso 1 1 calc R . .
C14 C 0.68032(16) 0.5069(2) 1.06808(13) 0.0212(5) Uani 1 1 d . . .
H14 H 0.6807 0.5873 1.0734 0.025 Uiso 1 1 calc R . .
C15 C 0.61489(16) 0.4536(2) 1.01103(13) 0.0201(5) Uani 1 1 d . . .
H15 H 0.5714 0.4990 0.9784 0.024 Uiso 1 1 calc R . .
C16 C 0.61320(14) 0.3331(2) 1.00180(12) 0.0159(5) Uani 1 1 d . . .
C17 C 0.54056(15) 0.28105(19) 0.93785(12) 0.0161(5) Uani 1 1 d . . .
O13 O 0.46475(10) 0.27903(15) 0.94339(9) 0.0220(4) Uani 1 1 d . . .
C100 C 0.89256(14) -0.1013(2) 1.10913(12) 0.0168(5) Uani 1 1 d . . .
C101 C 0.95361(16) -0.0560(2) 1.17341(13) 0.0229(5) Uani 1 1 d . . .
H101 H 0.9504 0.0223 1.1844 0.027 Uiso 1 1 calc R . .
C102 C 1.01840(16) -0.1240(2) 1.22086(14) 0.0285(6) Uani 1 1 d . . .
H102 H 1.0578 -0.0908 1.2629 0.034 Uiso 1 1 calc R . .
C103 C 1.02554(16) -0.2413(2) 1.20667(14) 0.0274(6) Uani 1 1 d . . .
H103 H 1.0703 -0.2864 1.2380 0.033 Uiso 1 1 calc R . .
C104 C 0.96502(15) -0.2894(2) 1.14516(14) 0.0227(5) Uani 1 1 d . . .
H104 H 0.9688 -0.3684 1.1360 0.027 Uiso 1 1 calc R . .
C105 C 0.89742(14) -0.2229(2) 1.09556(13) 0.0177(5) Uani 1 1 d . . .
C106 C 0.83776(15) -0.2843(2) 1.03382(13) 0.0186(5) Uani 1 1 d . . .
H106 H 0.8475 -0.3636 1.0306 0.022 Uiso 1 1 calc R . .
C107 C 0.71516(15) -0.3142(2) 0.92491(13) 0.0191(5) Uani 1 1 d . . .
H10A H 0.7222 -0.3949 0.9405 0.023 Uiso 1 1 calc R . .
H10B H 0.7308 -0.3069 0.8798 0.023 Uiso 1 1 calc R . .
C108 C 0.61967(15) -0.27569(19) 0.91126(13) 0.0169(5) Uani 1 1 d . . .
H10C H 0.5820 -0.3138 0.8671 0.020 Uiso 1 1 calc R . .
H10D H 0.6006 -0.3002 0.9526 0.020 Uiso 1 1 calc R . .
C109 C 0.52291(14) -0.1088(2) 0.91130(12) 0.0168(5) Uani 1 1 d . . .
H10E H 0.5316 -0.0841 0.9618 0.020 Uiso 1 1 calc R . .
H10F H 0.4796 -0.1711 0.8991 0.020 Uiso 1 1 calc R . .
C110 C 0.49237(15) -0.0069(2) 0.85774(13) 0.0181(5) Uani 1 1 d . . .
H11A H 0.4382 -0.0262 0.8187 0.022 Uiso 1 1 calc R . .
H11B H 0.4821 0.0618 0.8835 0.022 Uiso 1 1 calc R . .
C111 C 0.53269(15) 0.0665(2) 0.75286(12) 0.0184(5) Uani 1 1 d . . .
H11C H 0.4910 0.1276 0.7539 0.022 Uiso 1 1 calc R . .
H11D H 0.5012 0.0084 0.7174 0.022 Uiso 1 1 calc R . .
C112 C 0.60704(15) 0.1176(2) 0.72786(12) 0.0180(5) Uani 1 1 d . . .
H11E H 0.6416 0.0554 0.7161 0.022 Uiso 1 1 calc R . .
H11F H 0.5822 0.1644 0.6838 0.022 Uiso 1 1 calc R . .
C113 C 0.69836(15) 0.2820(2) 0.77102(12) 0.0173(5) Uani 1 1 d . . .
H113 H 0.6823 0.3015 0.7212 0.021 Uiso 1 1 calc R . .
C114 C 0.76066(15) 0.3601(2) 0.82297(12) 0.0175(5) Uani 1 1 d . . .
C115 C 0.79277(16) 0.4546(2) 0.79247(14) 0.0222(5) Uani 1 1 d . . .
H115 H 0.7702 0.4682 0.7419 0.027 Uiso 1 1 calc R . .
C116 C 0.85715(17) 0.5278(2) 0.83585(14) 0.0245(5) Uani 1 1 d . . .
H116 H 0.8780 0.5896 0.8145 0.029 Uiso 1 1 calc R . .
C117 C 0.89034(16) 0.5087(2) 0.91122(14) 0.0225(5) Uani 1 1 d . . .
H117 H 0.9342 0.5573 0.9405 0.027 Uiso 1 1 calc R . .
C118 C 0.85877(15) 0.4173(2) 0.94350(13) 0.0201(5) Uani 1 1 d . . .
H118 H 0.8808 0.4061 0.9944 0.024 Uiso 1 1 calc R . .
C119 C 0.79430(15) 0.34228(19) 0.90021(13) 0.0170(5) Uani 1 1 d . . .
C120 C 0.60055(15) -0.10777(19) 0.82557(12) 0.0151(5) Uani 1 1 d . . .
H120 H 0.5546 -0.1539 0.7901 0.018 Uiso 1 1 calc R . .
C121 C 0.68458(14) -0.11704(19) 0.80621(12) 0.0150(4) Uani 1 1 d . . .
C122 C 0.68796(16) -0.1857(2) 0.74682(13) 0.0186(5) Uani 1 1 d . . .
H122 H 0.6370 -0.2229 0.7177 0.022 Uiso 1 1 calc R . .
C123 C 0.76644(16) -0.1991(2) 0.73081(13) 0.0208(5) Uani 1 1 d . . .
H123 H 0.7689 -0.2460 0.6917 0.025 Uiso 1 1 calc R . .
C124 C 0.84169(16) -0.1411(2) 0.77415(13) 0.0216(5) Uani 1 1 d . . .
H124 H 0.8948 -0.1500 0.7640 0.026 Uiso 1 1 calc R . .
C125 C 0.83872(15) -0.0705(2) 0.83206(13) 0.0187(5) Uani 1 1 d . . .
H125 H 0.8894 -0.0309 0.8595 0.022 Uiso 1 1 calc R . .
C126 C 0.76023(15) -0.05795(19) 0.84972(12) 0.0149(4) Uani 1 1 d . . .
H2 H 0.812(2) 0.228(3) 0.978(2) 0.063(11) Uiso 1 1 d . . .
H1WA H 0.6789(19) -0.073(3) 1.0973(16) 0.034(8) Uiso 1 1 d . . .
H1WB H 0.6390(19) -0.176(3) 1.0712(16) 0.028(9) Uiso 1 1 d . . .
O1S O 0.88419(11) 0.17277(16) 1.04036(10) 0.0230(4) Uani 1 1 d . . .
C1S C 0.95811(18) 0.1545(3) 1.01342(18) 0.0384(7) Uani 1 1 d . . .
H1S1 H 0.9993 0.2176 1.0290 0.058 Uiso 1 1 calc R . .
H1S2 H 0.9374 0.1509 0.9604 0.058 Uiso 1 1 calc R . .
H1S3 H 0.9870 0.0827 1.0329 0.058 Uiso 1 1 calc R . .
H1S H 0.868(2) 0.104(3) 1.0514(18) 0.055(11) Uiso 1 1 d . . .
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 O103 100.41(7) . . ?
N102 Ni12 O102 87.92(7) . . ?
O103 Ni12 O102 88.40(6) . . ?
N102 Ni12 O12 89.55(7) . . ?
O103 Ni12 O12 168.70(6) . . ?
O102 Ni12 O12 97.36(7) . . ?
N102 Ni12 O10 179.45(7) . . ?
O103 Ni12 O10 80.10(6) . . ?
O102 Ni12 O10 92.28(6) . . ?
O12 Ni12 O10 89.92(6) . . ?
N102 Ni12 N104 84.47(7) . . ?
O103 Ni12 N104 88.83(7) . . ?
O102 Ni12 N104 171.30(7) . . ?
O12 Ni12 N104 86.81(7) . . ?
O10 Ni12 N104 95.37(6) . . ?
O101 Ni11 N101 90.95(7) . . ?
O101 Ni11 O103 91.02(6) . . ?
N101 Ni11 O103 102.84(7) . . ?
O101 Ni11 O10 90.91(6) . . ?
N101 Ni11 O10 177.37(7) . . ?
O103 Ni11 O10 78.99(6) . . ?
O101 Ni11 O1W 86.70(7) . . ?
N101 Ni11 O1W 88.27(7) . . ?
O103 Ni11 O1W 168.70(7) . . ?
O10 Ni11 O1W 89.97(6) . . ?
O101 Ni11 N103 174.98(7) . . ?
N101 Ni11 N103 84.16(7) . . ?
O103 Ni11 N103 88.99(6) . . ?
O10 Ni11 N103 94.02(6) . . ?
O1W Ni11 N103 94.24(7) . . ?
C100 O101 Ni11 125.88(14) . . ?
C119 O102 Ni12 129.71(14) . . ?
C119 O102 H2 111(2) . . ?
Ni12 O102 H2 116(2) . . ?
C126 O103 Ni12 117.90(13) . . ?
C126 O103 Ni11 114.28(13) . . ?
Ni12 O103 Ni11 98.27(6) . . ?
C106 N101 C107 119.8(2) . . ?
C106 N101 Ni11 124.98(16) . . ?
C107 N101 Ni11 113.63(14) . . ?
C113 N102 C112 119.03(19) . . ?
C113 N102 Ni12 128.08(16) . . ?
C112 N102 Ni12 112.45(14) . . ?
C108 N103 C120 112.98(17) . . ?
C108 N103 C109 111.20(17) . . ?
C120 N103 C109 102.75(16) . . ?
C108 N103 Ni11 102.90(13) . . ?
C120 N103 Ni11 114.57(13) . . ?
C109 N103 Ni11 112.77(13) . . ?
C111 N104 C110 110.05(17) . . ?
C111 N104 C120 113.22(17) . . ?
C110 N104 C120 101.84(16) . . ?
C111 N104 Ni12 102.82(13) . . ?
C110 N104 Ni12 114.66(14) . . ?
C120 N104 Ni12 114.58(13) . . ?
Ni11 O1W H1WA 98.7(19) . . ?
Ni11 O1W H1WB 126(2) . . ?
H1WA O1W H1WB 113(3) . . ?
C10 O10 Ni12 133.27(14) . . ?
C10 O10 Ni11 122.29(14) . . ?
Ni12 O10 Ni11 95.81(6) . . ?
C17 O12 Ni12 123.95(14) . . ?
O11 C10 O10 123.3(2) . . ?
O11 C10 C11 118.0(2) . . ?
O10 C10 C11 118.72(19) . . ?
C12 C11 C16 119.7(2) . . ?
C12 C11 C10 117.7(2) . . ?
C16 C11 C10 122.5(2) . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 121.1(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 118.8(2) . . ?
C15 C16 C17 118.3(2) . . ?
C11 C16 C17 122.9(2) . . ?
O13 C17 O12 125.3(2) . . ?
O13 C17 C16 117.0(2) . . ?
O12 C17 C16 117.71(19) . . ?
O101 C100 C101 119.6(2) . . ?
O101 C100 C105 123.0(2) . . ?
C101 C100 C105 117.4(2) . . ?
C102 C101 C100 122.0(2) . . ?
C102 C101 H101 119.0 . . ?
C100 C101 H101 119.0 . . ?
C101 C102 C103 120.9(2) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 H102 119.5 . . ?
C104 C103 C102 118.6(2) . . ?
C104 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
C103 C104 C105 122.1(2) . . ?
C103 C104 H104 118.9 . . ?
C105 C104 H104 118.9 . . ?
C104 C105 C100 118.9(2) . . ?
C104 C105 C106 116.5(2) . . ?
C100 C105 C106 124.6(2) . . ?
N101 C106 C105 126.0(2) . . ?
N101 C106 H106 117.0 . . ?
C105 C106 H106 117.0 . . ?
N101 C107 C108 107.94(18) . . ?
N101 C107 H10A 110.1 . . ?
C108 C107 H10A 110.1 . . ?
N101 C107 H10B 110.1 . . ?
C108 C107 H10B 110.1 . . ?
H10A C107 H10B 108.4 . . ?
N103 C108 C107 112.52(18) . . ?
N103 C108 H10C 109.1 . . ?
C107 C108 H10C 109.1 . . ?
N103 C108 H10D 109.1 . . ?
C107 C108 H10D 109.1 . . ?
H10C C108 H10D 107.8 . . ?
N103 C109 C110 105.13(17) . . ?
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 104.64(17) . . ?
N104 C110 H11A 110.8 . . ?
C109 C110 H11A 110.8 . . ?
N104 C110 H11B 110.8 . . ?
C109 C110 H11B 110.8 . . ?
H11A C110 H11B 108.9 . . ?
N104 C111 C112 112.04(18) . . ?
N104 C111 H11C 109.2 . . ?
C112 C111 H11C 109.2 . . ?
N104 C111 H11D 109.2 . . ?
C112 C111 H11D 109.2 . . ?
H11C C111 H11D 107.9 . . ?
N102 C112 C111 109.02(18) . . ?
N102 C112 H11E 109.9 . . ?
C111 C112 H11E 109.9 . . ?
N102 C112 H11F 109.9 . . ?
C111 C112 H11F 109.9 . . ?
H11E C112 H11F 108.3 . . ?
N102 C113 C114 126.3(2) . . ?
N102 C113 H113 116.9 . . ?
C114 C113 H113 116.9 . . ?
C115 C114 C119 118.4(2) . . ?
C115 C114 C113 116.9(2) . . ?
C119 C114 C113 124.6(2) . . ?
C116 C115 C114 121.5(2) . . ?
C116 C115 H115 119.2 . . ?
C114 C115 H115 119.2 . . ?
C115 C116 C117 119.5(2) . . ?
C115 C116 H116 120.2 . . ?
C117 C116 H116 120.2 . . ?
C116 C117 C118 120.5(2) . . ?
C116 C117 H117 119.7 . . ?
C118 C117 H117 119.7 . . ?
C117 C118 C119 120.5(2) . . ?
C117 C118 H118 119.8 . . ?
C119 C118 H118 119.8 . . ?
O102 C119 C118 119.5(2) . . ?
O102 C119 C114 120.9(2) . . ?
C118 C119 C114 119.5(2) . . ?
N104 C120 N103 100.76(16) . . ?
N104 C120 C121 115.39(18) . . ?
N103 C120 C121 114.15(18) . . ?
N104 C120 H120 108.7 . . ?
N103 C120 H120 108.7 . . ?
C121 C120 H120 108.7 . . ?
C122 C121 C126 120.6(2) . . ?
C122 C121 C120 120.4(2) . . ?
C126 C121 C120 119.04(19) . . ?
C123 C122 C121 120.6(2) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C122 C123 C124 118.9(2) . . ?
C122 C123 H123 120.6 . . ?
C124 C123 H123 120.6 . . ?
C125 C124 C123 121.0(2) . . ?
C125 C124 H124 119.5 . . ?
C123 C124 H124 119.5 . . ?
C124 C125 C126 120.6(2) . . ?
C124 C125 H125 119.7 . . ?
C126 C125 H125 119.7 . . ?
O103 C126 C125 120.9(2) . . ?
O103 C126 C121 120.88(19) . . ?
C125 C126 C121 118.2(2) . . ?
C1S O1S H1S 107(2) . . ?
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 2.0076(19) . ?
Ni12 O103 2.0383(15) . ?
Ni12 O102 2.0534(16) . ?
Ni12 O12 2.0568(16) . ?
Ni12 O10 2.0620(15) . ?
Ni12 N104 2.1599(19) . ?
Ni11 O101 1.9976(16) . ?
Ni11 N101 1.9983(19) . ?
Ni11 O103 2.0468(15) . ?
Ni11 O10 2.1011(15) . ?
Ni11 O1W 2.1154(17) . ?
Ni11 N103 2.1525(18) . ?
O101 C100 1.319(3) . ?
O102 C119 1.356(3) . ?
O102 H2 0.99(4) . ?
O103 C126 1.342(3) . ?
N101 C106 1.283(3) . ?
N101 C107 1.468(3) . ?
N102 C113 1.276(3) . ?
N102 C112 1.469(3) . ?
N103 C108 1.485(3) . ?
N103 C120 1.495(3) . ?
N103 C109 1.496(3) . ?
N104 C111 1.482(3) . ?
N104 C110 1.488(3) . ?
N104 C120 1.490(3) . ?
O1W H1WA 0.89(3) . ?
O1W H1WB 0.74(3) . ?
O10 C10 1.290(3) . ?
O12 C17 1.270(3) . ?
O11 C10 1.239(3) . ?
C10 C11 1.499(3) . ?
C11 C12 1.398(3) . ?
C11 C16 1.398(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.513(3) . ?
C17 O13 1.243(3) . ?
C100 C101 1.402(3) . ?
C100 C105 1.427(3) . ?
C101 C102 1.380(3) . ?
C101 H101 0.9300 . ?
C102 C103 1.387(4) . ?
C102 H102 0.9300 . ?
C103 C104 1.377(4) . ?
C103 H103 0.9300 . ?
C104 C105 1.412(3) . ?
C104 H104 0.9300 . ?
C105 C106 1.442(3) . ?
C106 H106 0.9300 . ?
C107 C108 1.523(3) . ?
C107 H10A 0.9700 . ?
C107 H10B 0.9700 . ?
C108 H10C 0.9700 . ?
C108 H10D 0.9700 . ?
C109 C110 1.529(3) . ?
C109 H10E 0.9700 . ?
C109 H10F 0.9700 . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 C112 1.524(3) . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C112 H11E 0.9700 . ?
C112 H11F 0.9700 . ?
C113 C114 1.466(3) . ?
C113 H113 0.9300 . ?
C114 C115 1.402(3) . ?
C114 C119 1.413(3) . ?
C115 C116 1.381(4) . ?
C115 H115 0.9300 . ?
C116 C117 1.382(3) . ?
C116 H116 0.9300 . ?
C117 C118 1.389(3) . ?
C117 H117 0.9300 . ?
C118 C119 1.394(3) . ?
C118 H118 0.9300 . ?
C120 C121 1.498(3) . ?
C120 H120 0.9800 . ?
C121 C122 1.394(3) . ?
C121 C126 1.403(3) . ?
C122 C123 1.383(3) . ?
C122 H122 0.9300 . ?
C123 C124 1.391(3) . ?
C123 H123 0.9300 . ?
C124 C125 1.383(3) . ?
C124 H124 0.9300 . ?
C125 C126 1.398(3) . ?
C125 H125 0.9300 . ?
O1S C1S 1.438(3) . ?
O1S H1S 0.87(4) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 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 O1S 0.99(4) 1.50(4) 2.483(2) 171(3) .
O1W H1WA O11 0.89(3) 1.83(3) 2.674(2) 159(3) .
O1W H1WB O13 0.74(3) 1.98(3) 2.720(2) 176(3) 3_657
O1S H1S O101 0.87(4) 1.70(4) 2.569(2) 175(3) .
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 -22.79(18) . . . . ?
O103 Ni11 O101 C100 -125.65(17) . . . . ?
O10 Ni11 O101 C100 155.34(17) . . . . ?
O1W Ni11 O101 C100 65.43(17) . . . . ?
N102 Ni12 O102 C119 14.39(18) . . . . ?
O103 Ni12 O102 C119 114.87(18) . . . . ?
O12 Ni12 O102 C119 -74.89(18) . . . . ?
O10 Ni12 O102 C119 -165.10(18) . . . . ?
N102 Ni12 O103 C126 -36.54(16) . . . . ?
O102 Ni12 O103 C126 -124.13(15) . . . . ?
O12 Ni12 O103 C126 114.9(3) . . . . ?
O10 Ni12 O103 C126 143.27(15) . . . . ?
N104 Ni12 O103 C126 47.62(15) . . . . ?
N102 Ni12 O103 Ni11 -159.71(7) . . . . ?
O102 Ni12 O103 Ni11 112.70(6) . . . . ?
O12 Ni12 O103 Ni11 -8.2(3) . . . . ?
O10 Ni12 O103 Ni11 20.10(6) . . . . ?
N104 Ni12 O103 Ni11 -75.55(7) . . . . ?
O101 Ni11 O103 C126 123.74(14) . . . . ?
N101 Ni11 O103 C126 32.53(15) . . . . ?
O10 Ni11 O103 C126 -145.54(15) . . . . ?
O1W Ni11 O103 C126 -158.1(3) . . . . ?
N103 Ni11 O103 C126 -51.25(14) . . . . ?
O101 Ni11 O103 Ni12 -110.51(7) . . . . ?
N101 Ni11 O103 Ni12 158.29(7) . . . . ?
O10 Ni11 O103 Ni12 -19.78(6) . . . . ?
O1W Ni11 O103 Ni12 -32.3(4) . . . . ?
N103 Ni11 O103 Ni12 74.51(7) . . . . ?
O101 Ni11 N101 C106 19.86(19) . . . . ?
O103 Ni11 N101 C106 111.12(19) . . . . ?
O1W Ni11 N101 C106 -66.81(19) . . . . ?
N103 Ni11 N101 C106 -161.26(19) . . . . ?
O101 Ni11 N101 C107 -174.45(15) . . . . ?
O103 Ni11 N101 C107 -83.18(15) . . . . ?
O1W Ni11 N101 C107 98.89(15) . . . . ?
N103 Ni11 N101 C107 4.44(15) . . . . ?
O103 Ni12 N102 C113 -104.5(2) . . . . ?
O102 Ni12 N102 C113 -16.5(2) . . . . ?
O12 Ni12 N102 C113 80.9(2) . . . . ?
N104 Ni12 N102 C113 167.7(2) . . . . ?
O103 Ni12 N102 C112 83.35(15) . . . . ?
O102 Ni12 N102 C112 171.34(15) . . . . ?
O12 Ni12 N102 C112 -91.28(15) . . . . ?
N104 Ni12 N102 C112 -4.44(15) . . . . ?
N101 Ni11 N103 C108 20.32(13) . . . . ?
O103 Ni11 N103 C108 123.34(13) . . . . ?
O10 Ni11 N103 C108 -157.77(13) . . . . ?
O1W Ni11 N103 C108 -67.51(13) . . . . ?
N101 Ni11 N103 C120 -102.71(15) . . . . ?
O103 Ni11 N103 C120 0.30(14) . . . . ?
O10 Ni11 N103 C120 79.20(14) . . . . ?
O1W Ni11 N103 C120 169.46(14) . . . . ?
N101 Ni11 N103 C109 140.22(15) . . . . ?
O103 Ni11 N103 C109 -116.76(14) . . . . ?
O10 Ni11 N103 C109 -37.87(14) . . . . ?
O1W Ni11 N103 C109 52.39(14) . . . . ?
O103 Ni12 N104 C111 -121.10(13) . . . . ?
O12 Ni12 N104 C111 69.34(13) . . . . ?
O10 Ni12 N104 C111 158.96(13) . . . . ?
N102 Ni12 N104 C110 -139.95(15) . . . . ?
O103 Ni12 N104 C110 119.47(14) . . . . ?
O102 Ni12 N104 C110 -169.0(4) . . . . ?
O12 Ni12 N104 C110 -50.09(14) . . . . ?
O10 Ni12 N104 C110 39.52(15) . . . . ?
N102 Ni12 N104 C120 102.77(14) . . . . ?
O103 Ni12 N104 C120 2.19(14) . . . . ?
O12 Ni12 N104 C120 -167.37(14) . . . . ?
O10 Ni12 N104 C120 -77.76(14) . . . . ?
O103 Ni12 O10 C10 126.99(19) . . . . ?
O102 Ni12 O10 C10 39.01(19) . . . . ?
O12 Ni12 O10 C10 -58.35(19) . . . . ?
N104 Ni12 O10 C10 -145.14(19) . . . . ?
O103 Ni12 O10 Ni11 -19.45(6) . . . . ?
O102 Ni12 O10 Ni11 -107.43(6) . . . . ?
O12 Ni12 O10 Ni11 155.21(6) . . . . ?
N104 Ni12 O10 Ni11 68.42(7) . . . . ?
O101 Ni11 O10 C10 -41.27(16) . . . . ?
O103 Ni11 O10 C10 -132.13(16) . . . . ?
O1W Ni11 O10 C10 45.43(16) . . . . ?
N103 Ni11 O10 C10 139.68(16) . . . . ?
O101 Ni11 O10 Ni12 110.30(7) . . . . ?
O103 Ni11 O10 Ni12 19.44(6) . . . . ?
O1W Ni11 O10 Ni12 -163.00(7) . . . . ?
N103 Ni11 O10 Ni12 -68.75(7) . . . . ?
N102 Ni12 O12 C17 -160.31(18) . . . . ?
O103 Ni12 O12 C17 47.7(4) . . . . ?
O102 Ni12 O12 C17 -72.46(18) . . . . ?
O10 Ni12 O12 C17 19.83(18) . . . . ?
N104 Ni12 O12 C17 115.21(18) . . . . ?
Ni12 O10 C10 O11 -171.48(15) . . . . ?
Ni11 O10 C10 O11 -32.1(3) . . . . ?
Ni12 O10 C10 C11 7.9(3) . . . . ?
Ni11 O10 C10 C11 147.33(15) . . . . ?
O11 C10 C11 C12 45.0(3) . . . . ?
O10 C10 C11 C12 -134.4(2) . . . . ?
O11 C10 C11 C16 -131.3(2) . . . . ?
O10 C10 C11 C16 49.2(3) . . . . ?
C16 C11 C12 C13 0.1(3) . . . . ?
C10 C11 C12 C13 -176.3(2) . . . . ?
C11 C12 C13 C14 2.7(4) . . . . ?
C12 C13 C14 C15 -2.6(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C11 3.1(3) . . . . ?
C14 C15 C16 C17 -179.3(2) . . . . ?
C12 C11 C16 C15 -3.0(3) . . . . ?
C10 C11 C16 C15 173.3(2) . . . . ?
C12 C11 C16 C17 179.5(2) . . . . ?
C10 C11 C16 C17 -4.2(3) . . . . ?
Ni12 O12 C17 O13 -130.9(2) . . . . ?
Ni12 O12 C17 C16 51.6(3) . . . . ?
C15 C16 C17 O13 -73.2(3) . . . . ?
C11 C16 C17 O13 104.3(3) . . . . ?
C15 C16 C17 O12 104.5(2) . . . . ?
C11 C16 C17 O12 -78.0(3) . . . . ?
Ni11 O101 C100 C101 -161.99(16) . . . . ?
Ni11 O101 C100 C105 18.1(3) . . . . ?
O101 C100 C101 C102 -177.5(2) . . . . ?
C105 C100 C101 C102 2.4(3) . . . . ?
C100 C101 C102 C103 -0.1(4) . . . . ?
C101 C102 C103 C104 -1.8(4) . . . . ?
C102 C103 C104 C105 1.3(4) . . . . ?
C103 C104 C105 C100 0.9(3) . . . . ?
C103 C104 C105 C106 -179.3(2) . . . . ?
O101 C100 C105 C104 177.1(2) . . . . ?
C101 C100 C105 C104 -2.7(3) . . . . ?
O101 C100 C105 C106 -2.6(3) . . . . ?
C101 C100 C105 C106 177.5(2) . . . . ?
C107 N101 C106 C105 -177.6(2) . . . . ?
Ni11 N101 C106 C105 -12.7(3) . . . . ?
C104 C105 C106 N101 -179.9(2) . . . . ?
C100 C105 C106 N101 -0.2(4) . . . . ?
C106 N101 C107 C108 138.4(2) . . . . ?
Ni11 N101 C107 C108 -28.1(2) . . . . ?
C120 N103 C108 C107 82.0(2) . . . . ?
C109 N103 C108 C107 -163.10(18) . . . . ?
Ni11 N103 C108 C107 -42.1(2) . . . . ?
N101 C107 C108 N103 48.2(2) . . . . ?
C108 N103 C109 C110 -145.78(18) . . . . ?
C120 N103 C109 C110 -24.6(2) . . . . ?
Ni11 N103 C109 C110 99.23(17) . . . . ?
C111 N104 C110 C109 153.66(18) . . . . ?
C120 N104 C110 C109 33.3(2) . . . . ?
Ni12 N104 C110 C109 -91.03(18) . . . . ?
N103 C109 C110 N104 -5.3(2) . . . . ?
C110 N104 C111 C112 164.77(19) . . . . ?
C120 N104 C111 C112 -82.0(2) . . . . ?
Ni12 N104 C111 C112 42.2(2) . . . . ?
C113 N102 C112 C111 -144.5(2) . . . . ?
Ni12 N102 C112 C111 28.5(2) . . . . ?
N104 C111 C112 N102 -49.0(3) . . . . ?
C112 N102 C113 C114 -176.1(2) . . . . ?
Ni12 N102 C113 C114 12.2(3) . . . . ?
N102 C113 C114 C115 177.7(2) . . . . ?
N102 C113 C114 C119 2.0(4) . . . . ?
C119 C114 C115 C116 1.4(4) . . . . ?
C113 C114 C115 C116 -174.6(2) . . . . ?
C114 C115 C116 C117 -0.6(4) . . . . ?
C115 C116 C117 C118 -0.7(4) . . . . ?
C116 C117 C118 C119 1.2(4) . . . . ?
Ni12 O102 C119 C118 173.65(16) . . . . ?
Ni12 O102 C119 C114 -7.2(3) . . . . ?
C117 C118 C119 O102 178.8(2) . . . . ?
C117 C118 C119 C114 -0.4(3) . . . . ?
C115 C114 C119 O102 179.9(2) . . . . ?
C113 C114 C119 O102 -4.4(3) . . . . ?
C115 C114 C119 C118 -0.9(3) . . . . ?
C113 C114 C119 C118 174.8(2) . . . . ?
C111 N104 C120 N103 -167.04(16) . . . . ?
C110 N104 C120 N103 -48.93(19) . . . . ?
Ni12 N104 C120 N103 75.45(16) . . . . ?
C111 N104 C120 C121 69.5(2) . . . . ?
C110 N104 C120 C121 -172.38(18) . . . . ?
Ni12 N104 C120 C121 -48.0(2) . . . . ?
C108 N103 C120 N104 165.40(17) . . . . ?
C109 N103 C120 N104 45.48(19) . . . . ?
Ni11 N103 C120 N104 -77.18(16) . . . . ?
C108 N103 C120 C121 -70.3(2) . . . . ?
C109 N103 C120 C121 169.78(18) . . . . ?
Ni11 N103 C120 C121 47.1(2) . . . . ?
N104 C120 C121 C122 -123.7(2) . . . . ?
N103 C120 C121 C122 120.2(2) . . . . ?
N104 C120 C121 C126 57.8(3) . . . . ?
N103 C120 C121 C126 -58.3(3) . . . . ?
C126 C121 C122 C123 1.6(3) . . . . ?
C120 C121 C122 C123 -176.9(2) . . . . ?
C121 C122 C123 C124 -1.2(4) . . . . ?
C122 C123 C124 C125 -0.4(4) . . . . ?
C123 C124 C125 C126 1.7(4) . . . . ?
Ni12 O103 C126 C125 125.59(19) . . . . ?
Ni11 O103 C126 C125 -119.74(19) . . . . ?
Ni12 O103 C126 C121 -55.3(2) . . . . ?
Ni11 O103 C126 C121 59.4(2) . . . . ?
C124 C125 C126 O103 177.9(2) . . . . ?
C124 C125 C126 C121 -1.3(3) . . . . ?
C122 C121 C126 O103 -179.5(2) . . . . ?
C120 C121 C126 O103 -1.0(3) . . . . ?
C122 C121 C126 C125 -0.3(3) . . . . ?
C120 C121 C126 C125 178.1(2) . . . . ?
