#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007877.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_7007877
loop_
_publ_author_name
'Huang, Ming-Yi'
'Yeh, Chen-Yu'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
_publ_section_title
;
 Control of magnetic spin states by various mixed anionic ligands in
 trinickel complexes: synthesis, crystal structures and physical
 properties.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5683
_journal_page_last               5690
_journal_paper_doi               10.1039/b612123c
_journal_year                    2006
_chemical_formula_sum            'C46 H45 N12 Ni3 O4.5'
_chemical_formula_weight         1014.07
_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                 102.5497(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6867(2)
_cell_length_b                   14.9385(2)
_cell_length_c                   20.4837(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     4685.38(11)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30002
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            deep-brown
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.656
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         10728
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1053P)²+7.4812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2013
_reflns_number_gt                8525
_reflns_number_total             10728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612123c.txt
_cod_data_source_block           ic11181(comp3)
_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      P2(1)/c
_cod_original_formula_sum        'C46 H45 N12 Ni3 O4.50'
_cod_database_code               7007877
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
Ni1 Ni 0.12687(3) 0.72189(3) 0.32646(2) 0.02681(15) Uani 1 1 d . . .
Ni2 Ni 0.25239(3) 0.74124(3) 0.27817(2) 0.02355(14) Uani 1 1 d . . .
Ni3 Ni 0.37412(3) 0.75048(3) 0.22479(2) 0.02582(15) Uani 1 1 d . . .
N1 N 0.1063(2) 0.8534(2) 0.29838(16) 0.0309(7) Uani 1 1 d . . .
N2 N 0.25006(18) 0.8663(2) 0.28973(15) 0.0274(6) Uani 1 1 d . . .
N3 N 0.3930(2) 0.8720(2) 0.27661(15) 0.0286(7) Uani 1 1 d . . .
N4 N 0.2147(2) 0.7621(2) 0.41370(16) 0.0269(6) Uani 1 1 d . . .
N5 N 0.3287(2) 0.7279(2) 0.36248(15) 0.0259(6) Uani 1 1 d . . .
N6 N 0.43795(19) 0.6843(2) 0.30985(15) 0.0276(6) Uani 1 1 d . . .
N7 N 0.0615(2) 0.5659(2) 0.41584(17) 0.0349(8) Uani 1 1 d . . .
N8 N 0.1612(2) 0.5923(2) 0.34238(16) 0.0284(7) Uani 1 1 d . . .
N9 N 0.25184(19) 0.6145(2) 0.26692(15) 0.0269(6) Uani 1 1 d . . .
N10 N 0.1778(2) 0.7565(2) 0.19249(16) 0.0264(7) Uani 1 1 d . . .
N11 N 0.2924(2) 0.8121(2) 0.14801(15) 0.0282(7) Uani 1 1 d . . .
N12 N 0.4100(2) 0.8616(2) 0.09695(16) 0.0336(7) Uani 1 1 d . . .
O1 O 0.02500(17) 0.7074(2) 0.36622(14) 0.0353(6) Uani 1 1 d . . .
O2 O 0.32680(17) 0.62846(18) 0.18470(13) 0.0296(6) Uani 1 1 d . . .
O3 O 0.06800(17) 0.6888(2) 0.22868(13) 0.0331(6) Uani 1 1 d . . .
O4 O 0.47195(19) 0.7569(2) 0.17978(15) 0.0344(6) Uani 1 1 d . . .
C1 C 0.0236(3) 0.8851(3) 0.2884(2) 0.0380(9) Uani 1 1 d . . .
H1A H -0.0208 0.8465 0.2970 0.046 Uiso 1 1 calc R . .
C2 C 0.0009(3) 0.9711(3) 0.2663(2) 0.0447(11) Uani 1 1 d . . .
H2A H -0.0573 0.9922 0.2616 0.054 Uiso 1 1 calc R . .
C3 C 0.0653(3) 1.0256(3) 0.2511(2) 0.0434(10) Uani 1 1 d . . .
H3A H 0.0515 1.0845 0.2348 0.052 Uiso 1 1 calc R . .
C4 C 0.1494(3) 0.9941(3) 0.2596(2) 0.0359(9) Uani 1 1 d . . .
H4A H 0.1937 1.0312 0.2490 0.043 Uiso 1 1 calc R . .
C5 C 0.1698(2) 0.9074(3) 0.28384(18) 0.0289(8) Uani 1 1 d . . .
C6 C 0.3279(2) 0.9133(3) 0.29912(19) 0.0286(8) Uani 1 1 d . . .
C7 C 0.3429(3) 0.9963(3) 0.3322(2) 0.0375(9) Uani 1 1 d . . .
H7A H 0.2970 1.0252 0.3477 0.045 Uiso 1 1 calc R . .
C8 C 0.4238(3) 1.0355(3) 0.3422(2) 0.0462(11) Uani 1 1 d . . .
H8A H 0.4340 1.0918 0.3641 0.055 Uiso 1 1 calc R . .
C9 C 0.4911(3) 0.9920(3) 0.3201(2) 0.0417(10) Uani 1 1 d . . .
H9A H 0.5477 1.0176 0.3267 0.050 Uiso 1 1 calc R . .
C10 C 0.4727(3) 0.9111(3) 0.2884(2) 0.0347(9) Uani 1 1 d . . .
H10A H 0.5186 0.8809 0.2739 0.042 Uiso 1 1 calc R . .
C11 C 0.1851(3) 0.7979(3) 0.46509(19) 0.0311(8) Uani 1 1 d . . .
H11A H 0.1239 0.7998 0.4620 0.037 Uiso 1 1 calc R . .
C12 C 0.2390(3) 0.8316(3) 0.5215(2) 0.0335(8) Uani 1 1 d . . .
H12A H 0.2154 0.8555 0.5568 0.040 Uiso 1 1 calc R . .
C13 C 0.3287(3) 0.8303(3) 0.5261(2) 0.0354(9) Uani 1 1 d . . .
H13A H 0.3674 0.8533 0.5647 0.042 Uiso 1 1 calc R . .
C14 C 0.3610(3) 0.7953(3) 0.47406(19) 0.0321(8) Uani 1 1 d . . .
H14A H 0.4220 0.7947 0.4761 0.038 Uiso 1 1 calc R . .
C15 C 0.3025(2) 0.7603(2) 0.41781(18) 0.0255(7) Uani 1 1 d . . .
C16 C 0.4058(2) 0.6820(3) 0.36682(18) 0.0265(7) Uani 1 1 d . . .
C17 C 0.4463(2) 0.6308(3) 0.4220(2) 0.0323(8) Uani 1 1 d . . .
H17A H 0.4241 0.6307 0.4616 0.039 Uiso 1 1 calc R . .
C18 C 0.5191(3) 0.5805(3) 0.4184(2) 0.0395(10) Uani 1 1 d . . .
H18A H 0.5466 0.5445 0.4552 0.047 Uiso 1 1 calc R . .
C19 C 0.5518(3) 0.5832(3) 0.3599(2) 0.0408(10) Uani 1 1 d . . .
H19A H 0.6021 0.5497 0.3565 0.049 Uiso 1 1 calc R . .
C20 C 0.5098(2) 0.6350(3) 0.3082(2) 0.0334(8) Uani 1 1 d . . .
H20A H 0.5323 0.6367 0.2688 0.040 Uiso 1 1 calc R . .
C21 C 0.0171(3) 0.6412(3) 0.4044(2) 0.0352(9) Uani 1 1 d . . .
C22 C -0.0550(3) 0.6512(4) 0.4423(3) 0.0513(12) Uani 1 1 d . . .
H22A H -0.0596 0.7141 0.4546 0.077 Uiso 1 1 calc R . .
H22B H -0.0416 0.6144 0.4828 0.077 Uiso 1 1 calc R . .
H22C H -0.1104 0.6315 0.4139 0.077 Uiso 1 1 calc R . .
C23 C 0.1293(3) 0.5417(3) 0.38651(19) 0.0311(8) Uani 1 1 d . . .
C24 C 0.1674(3) 0.4574(3) 0.4059(2) 0.0391(9) Uani 1 1 d . . .
H24A H 0.1442 0.4206 0.4357 0.047 Uiso 1 1 calc R . .
C25 C 0.2375(3) 0.4285(3) 0.3819(2) 0.0420(10) Uani 1 1 d . . .
H25A H 0.2650 0.3733 0.3970 0.050 Uiso 1 1 calc R . .
C26 C 0.2681(3) 0.4797(3) 0.3358(2) 0.0372(9) Uani 1 1 d . . .
H26A H 0.3170 0.4607 0.3190 0.045 Uiso 1 1 calc R . .
C27 C 0.2262(2) 0.5595(3) 0.31460(19) 0.0282(8) Uani 1 1 d . . .
C28 C 0.2812(2) 0.5807(3) 0.21486(19) 0.0280(8) Uani 1 1 d . . .
C29 C 0.2568(3) 0.4886(3) 0.1864(2) 0.0406(10) Uani 1 1 d . . .
H29A H 0.2847 0.4777 0.1498 0.061 Uiso 1 1 d R . .
H29B H 0.2756 0.4445 0.2206 0.061 Uiso 1 1 d R . .
H29C H 0.1946 0.4850 0.1708 0.061 Uiso 1 1 d R . .
C30 C 0.0424(3) 0.7070(4) 0.1116(2) 0.0434(10) Uani 1 1 d . . .
H30A H 0.0211 0.6452 0.1063 0.065 Uiso 1 1 calc R . .
H30B H 0.0775 0.7196 0.0785 0.065 Uiso 1 1 calc R . .
H30C H -0.0074 0.7481 0.1049 0.065 Uiso 1 1 calc R . .
C31 C 0.0980(2) 0.7194(3) 0.18138(19) 0.0297(8) Uani 1 1 d . . .
C32 C 0.2053(2) 0.8149(3) 0.14704(18) 0.0273(7) Uani 1 1 d . . .
C33 C 0.1499(3) 0.8752(3) 0.10785(19) 0.0336(8) Uani 1 1 d . . .
H33A H 0.0906 0.8801 0.1112 0.040 Uiso 1 1 calc R . .
C34 C 0.1824(3) 0.9283(3) 0.0636(2) 0.0378(9) Uani 1 1 d . . .
H34A H 0.1452 0.9691 0.0353 0.045 Uiso 1 1 calc R . .
C35 C 0.2691(3) 0.9216(3) 0.0609(2) 0.0359(9) Uani 1 1 d . . .
H35A H 0.2914 0.9564 0.0296 0.043 Uiso 1 1 calc R . .
C36 C 0.3241(3) 0.8636(3) 0.10406(18) 0.0300(8) Uani 1 1 d . . .
C37 C 0.4715(3) 0.8101(3) 0.13042(19) 0.0324(8) Uani 1 1 d . . .
C38 C 0.5567(3) 0.8106(4) 0.1073(2) 0.0452(11) Uani 1 1 d . . .
H38A H 0.6056 0.8120 0.1463 0.068 Uiso 1 1 calc R . .
H38B H 0.5591 0.8636 0.0795 0.068 Uiso 1 1 calc R . .
H38C H 0.5606 0.7565 0.0810 0.068 Uiso 1 1 calc R . .
C39 C 0.9181(5) 0.9630(5) 0.4881(3) 0.0749(18) Uani 1 1 d . . .
H39A H 0.8612 0.9378 0.4800 0.090 Uiso 1 1 calc R . .
C40 C 0.9728(5) 0.9458(5) 0.4448(3) 0.0739(18) Uani 1 1 d . . .
H40A H 0.9540 0.9083 0.4069 0.089 Uiso 1 1 calc R . .
C41 C 1.0534(5) 0.9832(4) 0.4572(3) 0.0690(17) Uani 1 1 d . . .
H41A H 1.0910 0.9720 0.4275 0.083 Uiso 1 1 calc R . .
C42 C 0.3651(7) 0.1930(8) 0.5606(5) 0.055(2) Uiso 0.50 1 d PD A 1
H42A H 0.4031 0.2107 0.6013 0.066 Uiso 0.50 1 calc PR A 1
C43 C 0.2983(8) 0.2497(9) 0.5265(6) 0.081(4) Uiso 0.50 1 d PD A 1
H43A H 0.2954 0.3102 0.5403 0.098 Uiso 0.50 1 calc PR A 1
C44 C 0.2366(8) 0.2166(8) 0.4724(5) 0.067(3) Uiso 0.50 1 d PD A 1
H44A H 0.1898 0.2536 0.4506 0.081 Uiso 0.50 1 calc PR A 1
C45 C 0.2433(8) 0.1295(7) 0.4502(6) 0.075(3) Uiso 0.50 1 d PD A 1
H45A H 0.2007 0.1058 0.4142 0.090 Uiso 0.50 1 calc PR A 1
C46 C 0.3140(7) 0.0778(9) 0.4820(6) 0.076(3) Uiso 0.50 1 d PD A 1
H46A H 0.3224 0.0182 0.4686 0.091 Uiso 0.50 1 calc PR A 1
C47 C 0.3719(8) 0.1191(10) 0.5350(6) 0.076(3) Uiso 0.50 1 d PD A 1
H47A H 0.4231 0.0861 0.5537 0.091 Uiso 0.50 1 calc PR A 1
C48 C 0.1475(9) 0.2217(12) 0.3298(5) 0.113(6) Uiso 0.50 1 d PD B 2
H48A H 0.1664 0.1886 0.3718 0.169 Uiso 0.50 1 d PR B 2
H48B H 0.0924 0.1966 0.3046 0.169 Uiso 0.50 1 d PR B 2
H48C H 0.1390 0.2848 0.3397 0.169 Uiso 0.50 1 d PR B 2
C49 C 0.2272(5) 0.2058(5) 0.3068(3) 0.0301(15) Uiso 0.50 1 d PD B 2
H49A H 0.2778 0.2365 0.3354 0.036 Uiso 0.50 1 calc PR B 2
H49B H 0.2400 0.1410 0.3050 0.036 Uiso 0.50 1 calc PR B 2
O5 O 0.2051(6) 0.2442(6) 0.2415(4) 0.078(3) Uiso 0.50 1 d PD B 2
C50 C 0.2688(7) 0.2235(8) 0.2024(5) 0.059(3) Uiso 0.50 1 d PD B 2
H50A H 0.2448 0.1707 0.1753 0.071 Uiso 0.50 1 calc PR B 2
H50B H 0.3205 0.2015 0.2352 0.071 Uiso 0.50 1 calc PR B 2
C51 C 0.3044(9) 0.2803(10) 0.1568(7) 0.081(4) Uiso 0.50 1 d PD B 2
H51D H 0.3468 0.2476 0.1389 0.121 Uiso 0.50 1 d PR B 2
H51A H 0.2576 0.2989 0.1210 0.121 Uiso 0.50 1 d PR B 2
H51B H 0.3316 0.3321 0.1803 0.121 Uiso 0.50 1 d PR B 2
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
O1 Ni1 N8 92.29(13) . . ?
O1 Ni1 N1 97.46(13) . . ?
N8 Ni1 N1 169.77(13) . . ?
O1 Ni1 O3 98.22(11) . . ?
N8 Ni1 O3 88.53(12) . . ?
N1 Ni1 O3 87.01(12) . . ?
O1 Ni1 N4 97.01(12) . . ?
N8 Ni1 N4 91.97(12) . . ?
N1 Ni1 N4 89.92(13) . . ?
O3 Ni1 N4 164.72(12) . . ?
O1 Ni1 Ni2 179.38(10) . . ?
N8 Ni1 Ni2 88.18(9) . . ?
N1 Ni1 Ni2 82.09(9) . . ?
O3 Ni1 Ni2 82.19(7) . . ?
N4 Ni1 Ni2 82.57(9) . . ?
N2 Ni2 N5 90.87(14) . . ?
N2 Ni2 N10 88.39(13) . . ?
N5 Ni2 N10 178.45(13) . . ?
N2 Ni2 N9 178.54(13) . . ?
N5 Ni2 N9 89.51(14) . . ?
N10 Ni2 N9 91.26(13) . . ?
N2 Ni2 Ni3 92.25(9) . . ?
N5 Ni2 Ni3 90.77(10) . . ?
N10 Ni2 Ni3 87.89(10) . . ?
N9 Ni2 Ni3 89.16(9) . . ?
N2 Ni2 Ni1 91.57(9) . . ?
N5 Ni2 Ni1 91.40(10) . . ?
N10 Ni2 Ni1 89.98(10) . . ?
N9 Ni2 Ni1 87.01(9) . . ?
Ni3 Ni2 Ni1 175.57(3) . . ?
O4 Ni3 N11 92.35(12) . . ?
O4 Ni3 N6 97.75(12) . . ?
N11 Ni3 N6 169.82(13) . . ?
O4 Ni3 O2 96.11(11) . . ?
N11 Ni3 O2 88.88(12) . . ?
N6 Ni3 O2 88.83(12) . . ?
O4 Ni3 N3 99.08(12) . . ?
N11 Ni3 N3 89.73(12) . . ?
N6 Ni3 N3 89.87(13) . . ?
O2 Ni3 N3 164.79(11) . . ?
O4 Ni3 Ni2 178.90(9) . . ?
N11 Ni3 Ni2 87.01(9) . . ?
N6 Ni3 Ni2 82.87(8) . . ?
O2 Ni3 Ni2 82.98(7) . . ?
N3 Ni3 Ni2 81.81(9) . . ?
C1 N1 C5 118.8(4) . . ?
C1 N1 Ni1 117.6(3) . . ?
C5 N1 Ni1 123.3(2) . . ?
C5 N2 C6 123.0(3) . . ?
C5 N2 Ni2 118.1(2) . . ?
C6 N2 Ni2 118.7(2) . . ?
C10 N3 C6 118.5(3) . . ?
C10 N3 Ni3 119.3(3) . . ?
C6 N3 Ni3 122.2(2) . . ?
C11 N4 C15 118.3(3) . . ?
C11 N4 Ni1 120.3(3) . . ?
C15 N4 Ni1 121.1(2) . . ?
C15 N5 C16 122.5(3) . . ?
C15 N5 Ni2 118.3(2) . . ?
C16 N5 Ni2 119.1(2) . . ?
C20 N6 C16 118.1(3) . . ?
C20 N6 Ni3 119.6(3) . . ?
C16 N6 Ni3 122.1(2) . . ?
C21 N7 C23 125.1(4) . . ?
C23 N8 C27 119.8(3) . . ?
C23 N8 Ni1 121.3(3) . . ?
C27 N8 Ni1 118.4(3) . . ?
C28 N9 C27 122.1(3) . . ?
C28 N9 Ni2 118.3(3) . . ?
C27 N9 Ni2 119.5(2) . . ?
C31 N10 C32 123.5(3) . . ?
C31 N10 Ni2 118.1(3) . . ?
C32 N10 Ni2 118.0(2) . . ?
C36 N11 C32 118.9(3) . . ?
C36 N11 Ni3 120.8(3) . . ?
C32 N11 Ni3 119.3(2) . . ?
C37 N12 C36 125.6(3) . . ?
C21 O1 Ni1 122.3(3) . . ?
C28 O2 Ni3 119.7(2) . . ?
C31 O3 Ni1 119.8(2) . . ?
C37 O4 Ni3 122.0(3) . . ?
N1 C1 C2 123.0(4) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 118.1(4) . . ?
C1 C2 H2A 121.0 . . ?
C3 C2 H2A 121.0 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
N1 C5 N2 114.4(3) . . ?
N1 C5 C4 120.2(4) . . ?
N2 C5 C4 125.2(4) . . ?
N3 C6 N2 115.3(3) . . ?
N3 C6 C7 120.3(4) . . ?
N2 C6 C7 124.3(4) . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 119.5(4) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 H9A 121.1 . . ?
C8 C9 H9A 121.1 . . ?
N3 C10 C9 123.7(4) . . ?
N3 C10 H10A 118.1 . . ?
C9 C10 H10A 118.1 . . ?
N4 C11 C12 123.3(4) . . ?
N4 C11 H11A 118.3 . . ?
C12 C11 H11A 118.3 . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
N4 C15 N5 115.8(3) . . ?
N4 C15 C14 120.9(3) . . ?
N5 C15 C14 123.2(3) . . ?
N6 C16 N5 114.4(3) . . ?
N6 C16 C17 121.1(3) . . ?
N5 C16 C17 124.3(3) . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C20 C19 C18 118.4(4) . . ?
C20 C19 H19A 120.8 . . ?
C18 C19 H19A 120.8 . . ?
N6 C20 C19 123.8(4) . . ?
N6 C20 H20A 118.1 . . ?
C19 C20 H20A 118.1 . . ?
O1 C21 N7 130.4(4) . . ?
O1 C21 C22 114.8(4) . . ?
N7 C21 C22 114.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 N7 125.2(4) . . ?
N8 C23 C24 119.3(4) . . ?
N7 C23 C24 115.5(4) . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C26 C27 118.6(4) . . ?
C25 C26 H26A 120.7 . . ?
C27 C26 H26A 120.7 . . ?
N8 C27 C26 121.7(4) . . ?
N8 C27 N9 115.8(3) . . ?
C26 C27 N9 122.3(3) . . ?
O2 C28 N9 120.2(3) . . ?
O2 C28 C29 116.6(3) . . ?
N9 C28 C29 123.0(3) . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.4 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 N10 120.9(3) . . ?
O3 C31 C30 116.7(4) . . ?
N10 C31 C30 122.3(4) . . ?
N11 C32 C33 122.1(4) . . ?
N11 C32 N10 114.9(3) . . ?
C33 C32 N10 122.8(3) . . ?
C32 C33 C34 118.6(4) . . ?
C32 C33 H33A 120.7 . . ?
C34 C33 H33A 120.7 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
N11 C36 N12 124.2(3) . . ?
N11 C36 C35 120.4(4) . . ?
N12 C36 C35 115.4(3) . . ?
O4 C37 N12 130.9(4) . . ?
O4 C37 C38 113.3(4) . . ?
N12 C37 C38 115.8(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C40 119.7(7) 3_776 . ?
C41 C39 H39A 120.2 3_776 . ?
C40 C39 H39A 120.2 . . ?
C41 C40 C39 119.0(6) . . ?
C41 C40 H40A 120.5 . . ?
C39 C40 H40A 120.5 . . ?
C40 C41 C39 121.3(6) . 3_776 ?
C40 C41 H41A 119.3 . . ?
C39 C41 H41A 119.3 3_776 . ?
C47 C42 C43 116.7(12) . . ?
C47 C42 H42A 121.7 . . ?
C43 C42 H42A 121.7 . . ?
C44 C43 C42 119.6(11) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C45 C44 C43 120.2(11) . . ?
C45 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C44 C45 C46 118.4(11) . . ?
C44 C45 H45A 120.8 . . ?
C46 C45 H45A 120.8 . . ?
C45 C46 C47 115.8(12) . . ?
C45 C46 H46A 122.1 . . ?
C47 C46 H46A 122.1 . . ?
C42 C47 C46 128.5(14) . . ?
C42 C47 H47A 115.8 . . ?
C46 C47 H47A 115.8 . . ?
C49 C48 H48A 94.9 . . ?
C49 C48 H48B 119.4 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 113.0 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C49 C48 100.8(7) . . ?
O5 C49 H49A 111.6 . . ?
C48 C49 H49A 111.6 . . ?
O5 C49 H49B 111.6 . . ?
C48 C49 H49B 111.6 . . ?
H49A C49 H49B 109.4 . . ?
C49 O5 C50 112.2(8) . . ?
O5 C50 C51 129.6(11) . . ?
O5 C50 H50A 104.9 . . ?
C51 C50 H50A 104.9 . . ?
O5 C50 H50B 104.9 . . ?
C51 C50 H50B 104.9 . . ?
H50A C50 H50B 105.8 . . ?
C50 C51 H51D 109.9 . . ?
C50 C51 H51A 108.7 . . ?
H51D C51 H51A 109.5 . . ?
C50 C51 H51B 109.8 . . ?
H51D C51 H51B 109.5 . . ?
H51A C51 H51B 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
Ni1 O1 1.957(3) . ?
Ni1 N8 2.017(3) . ?
Ni1 N1 2.053(3) . ?
Ni1 O3 2.075(3) . ?
Ni1 N4 2.094(3) . ?
Ni1 Ni2 2.4053(6) . ?
Ni2 N2 1.884(3) . ?
Ni2 N5 1.886(3) . ?
Ni2 N10 1.900(3) . ?
Ni2 N9 1.908(3) . ?
Ni2 Ni3 2.4018(6) . ?
Ni3 O4 1.957(3) . ?
Ni3 N11 2.022(3) . ?
Ni3 N6 2.063(3) . ?
Ni3 O2 2.070(3) . ?
Ni3 N3 2.091(3) . ?
N1 C1 1.355(5) . ?
N1 C5 1.364(5) . ?
N2 C5 1.381(5) . ?
N2 C6 1.385(5) . ?
N3 C10 1.354(5) . ?
N3 C6 1.357(5) . ?
N4 C11 1.349(5) . ?
N4 C15 1.361(5) . ?
N5 C15 1.375(5) . ?
N5 C16 1.376(5) . ?
N6 C20 1.353(5) . ?
N6 C16 1.369(5) . ?
N7 C21 1.316(6) . ?
N7 C23 1.378(5) . ?
N8 C23 1.354(5) . ?
N8 C27 1.362(5) . ?
N9 C28 1.348(5) . ?
N9 C27 1.400(5) . ?
N10 C31 1.343(5) . ?
N10 C32 1.411(5) . ?
N11 C36 1.358(5) . ?
N11 C32 1.362(5) . ?
N12 C37 1.305(5) . ?
N12 C36 1.386(5) . ?
O1 C21 1.285(5) . ?
O2 C28 1.262(4) . ?
O3 C31 1.252(5) . ?
O4 C37 1.285(5) . ?
C1 C2 1.383(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.385(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.376(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.399(6) . ?
C4 H4A 0.9500 . ?
C6 C7 1.408(6) . ?
C7 C8 1.371(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.396(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.372(6) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.370(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.390(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.378(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.408(5) . ?
C14 H14A 0.9500 . ?
C16 C17 1.398(5) . ?
C17 C18 1.381(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.403(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.361(6) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.510(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.414(6) . ?
C24 C25 1.367(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.384(6) . ?
C26 H26A 0.9500 . ?
C28 C29 1.511(6) . ?
C29 H29A 0.9601 . ?
C29 H29B 0.9601 . ?
C29 H29C 0.9599 . ?
C30 C31 1.515(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C33 1.382(5) . ?
C33 C34 1.383(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.376(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.394(6) . ?
C35 H35A 0.9500 . ?
C37 C38 1.512(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.371(10) 3_776 ?
C39 C40 1.386(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.356(9) . ?
C40 H40A 0.9500 . ?
C41 C39 1.371(10) 3_776 ?
C41 H41A 0.9500 . ?
C42 C47 1.237(17) . ?
C42 C43 1.409(9) . ?
C42 H42A 0.9500 . ?
C43 C44 1.395(9) . ?
C43 H43A 0.9500 . ?
C44 C45 1.389(9) . ?
C44 H44A 0.9500 . ?
C45 C46 1.391(9) . ?
C45 H45A 0.9500 . ?
C46 C47 1.398(9) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C49 1.449(14) . ?
C48 H48A 0.9801 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9799 . ?
C49 O5 1.426(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
O5 C50 1.445(8) . ?
C50 C51 1.459(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51D 0.9599 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
