#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:17:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179783 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007963.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_7007963
loop_
_publ_author_name
'Alcock, Nathaniel W.'
'Clarkson, Guy'
'Glover, Peter B.'
'Lawrance, Geoffrey A.'
'Moore, Peter'
'Napitupulu, Mery'
_publ_section_title
;
 Complexes of 2,6-bis[N-(2'-pyridylmethyl)carbamyl]pyridine: formation
 of mononuclear complexes, and self-assembly of double helical
 dinuclear and tetranuclear copper(II) and trinuclear nickel(II)
 complexes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              518
_journal_page_last               527
_journal_paper_doi               10.1039/b414251a
_journal_year                    2005
_chemical_formula_sum            'C49.75 H46 N10 Ni3 O11.75'
_chemical_formula_weight         1148.10
_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                 92.4170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.9970(9)
_cell_length_b                   22.7871(9)
_cell_length_c                   21.3414(9)
_cell_measurement_reflns_used    5927
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3
_cell_volume                     10687.8(8)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_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  0.1169
_diffrn_reflns_av_sigmaI/netI    0.1525
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48984
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             4740
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1379
_refine_ls_number_reflns         16688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0940P)²+2.6700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.2097
_reflns_number_gt                8237
_reflns_number_total             16688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b414251a.txt
_cod_data_source_block           nihela
_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_database_code               7007963
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
Ni11 Ni 0.11466(5) 0.47490(5) 0.68823(5) 0.0400(3) Uani 1 1 d . . .
Ni12 Ni 0.04284(5) 0.40373(5) 0.78008(5) 0.0316(3) Uani 1 1 d . . .
Ni13 Ni -0.02825(5) 0.33059(5) 0.86911(5) 0.0377(3) Uani 1 1 d . . .
N11 N 0.1239(3) 0.5411(3) 0.7532(4) 0.051(2) Uani 1 1 d . . .
C12 C 0.1066(4) 0.5981(5) 0.7431(6) 0.066(3) Uani 1 1 d . . .
H12A H 0.0872 0.6095 0.7044 0.079 Uiso 1 1 calc R . .
C13 C 0.1182(5) 0.6403(5) 0.7918(7) 0.075(4) Uani 1 1 d . . .
H13A H 0.1059 0.6800 0.7860 0.090 Uiso 1 1 calc R . .
C14 C 0.1461(5) 0.6237(6) 0.8449(7) 0.081(4) Uani 1 1 d . . .
H14A H 0.1556 0.6521 0.8764 0.097 Uiso 1 1 calc R . .
C15 C 0.1612(4) 0.5674(5) 0.8549(5) 0.067(3) Uani 1 1 d . . .
H15A H 0.1786 0.5559 0.8945 0.080 Uiso 1 1 calc R . .
C16 C 0.1516(4) 0.5257(5) 0.8082(5) 0.053(3) Uani 1 1 d . . .
C17 C 0.1729(4) 0.4636(4) 0.8132(4) 0.047(3) Uani 1 1 d . . .
H17A H 0.2163 0.4619 0.8028 0.056 Uiso 1 1 calc R . .
H17B H 0.1699 0.4504 0.8572 0.056 Uiso 1 1 calc R . .
N18 N 0.1382(3) 0.4230(3) 0.7720(3) 0.0367(18) Uani 1 1 d . . .
C19 C 0.1694(4) 0.3720(4) 0.7650(4) 0.041(2) Uani 1 1 d . . .
O110 O 0.2223(3) 0.3615(3) 0.7821(3) 0.0595(19) Uani 1 1 d . . .
C111 C 0.1311(4) 0.3241(4) 0.7352(4) 0.038(2) Uani 1 1 d . . .
N112 N 0.0716(4) 0.3310(3) 0.7417(3) 0.0366(18) Uani 1 1 d . . .
C113 C 0.0303(4) 0.2905(4) 0.7227(4) 0.038(2) Uani 1 1 d . . .
C114 C 0.0495(5) 0.2404(4) 0.6928(4) 0.045(3) Uani 1 1 d . . .
H11A H 0.0210 0.2117 0.6784 0.054 Uiso 1 1 calc R . .
C115 C 0.1102(5) 0.2329(4) 0.6841(4) 0.054(3) Uani 1 1 d . . .
H11B H 0.1232 0.1989 0.6628 0.065 Uiso 1 1 calc R . .
C116 C 0.1534(5) 0.2732(4) 0.7054(4) 0.051(3) Uani 1 1 d . . .
H11C H 0.1956 0.2671 0.7004 0.062 Uiso 1 1 calc R . .
C117 C -0.0340(4) 0.3082(4) 0.7292(4) 0.039(2) Uani 1 1 d . . .
O118 O -0.0742(3) 0.2822(3) 0.6975(3) 0.0546(18) Uani 1 1 d . . .
N119 N -0.0407(3) 0.3533(3) 0.7698(3) 0.0322(17) Uani 1 1 d . . .
C120 C -0.1024(4) 0.3778(4) 0.7648(4) 0.038(2) Uani 1 1 d . . .
H12B H -0.1318 0.3452 0.7584 0.045 Uiso 1 1 calc R . .
H12C H -0.1058 0.4033 0.7273 0.045 Uiso 1 1 calc R . .
C121 C -0.1198(4) 0.4128(4) 0.8210(4) 0.038(2) Uani 1 1 d . . .
N122 N -0.0901(3) 0.3973(3) 0.8754(3) 0.0370(18) Uani 1 1 d . . .
C123 C -0.1055(4) 0.4254(4) 0.9276(4) 0.047(3) Uani 1 1 d . . .
H12D H -0.0849 0.4151 0.9660 0.056 Uiso 1 1 calc R . .
C124 C -0.1491(4) 0.4680(4) 0.9290(5) 0.056(3) Uani 1 1 d . . .
H12E H -0.1588 0.4867 0.9671 0.067 Uiso 1 1 calc R . .
C125 C -0.1784(4) 0.4828(4) 0.8728(5) 0.058(3) Uani 1 1 d . . .
H12F H -0.2091 0.5121 0.8715 0.070 Uiso 1 1 calc R . .
C126 C -0.1630(4) 0.4552(4) 0.8194(5) 0.048(2) Uani 1 1 d . . .
H12G H -0.1827 0.4657 0.7805 0.058 Uiso 1 1 calc R . .
C131 C 0.2934(5) 0.5080(5) 0.6239(5) 0.070(3) Uani 1 1 d . . .
H13B H 0.3102 0.4792 0.6541 0.106 Uiso 1 1 calc R . .
H13C H 0.3120 0.5464 0.6323 0.106 Uiso 1 1 calc R . .
H13D H 0.3022 0.4955 0.5813 0.106 Uiso 1 1 calc R . .
C132 C 0.2253(4) 0.5122(4) 0.6300(5) 0.049(3) Uani 1 1 d . . .
O133 O 0.2043(3) 0.4810(3) 0.6724(3) 0.0501(17) Uani 1 1 d . . .
C134 C 0.1920(5) 0.5498(4) 0.5903(5) 0.060(3) Uani 1 1 d . . .
H13E H 0.2146 0.5737 0.5632 0.072 Uiso 1 1 calc R . .
C135 C 0.1282(6) 0.5560(4) 0.5861(5) 0.061(3) Uani 1 1 d . . .
O136 O 0.0915(3) 0.5320(3) 0.6209(3) 0.0573(19) Uani 1 1 d . . .
C137 C 0.1001(6) 0.5959(5) 0.5352(5) 0.091(4) Uani 1 1 d . . .
H13F H 0.0556 0.5948 0.5368 0.137 Uiso 1 1 calc R . .
H13G H 0.1122 0.5824 0.4939 0.137 Uiso 1 1 calc R . .
H13H H 0.1144 0.6362 0.5421 0.137 Uiso 1 1 calc R . .
N21 N 0.1012(3) 0.4085(3) 0.6224(3) 0.0377(18) Uani 1 1 d . . .
C22 C 0.1458(4) 0.3790(4) 0.5953(4) 0.042(2) Uani 1 1 d . . .
H22A H 0.1869 0.3865 0.6081 0.051 Uiso 1 1 calc R . .
C23 C 0.1328(4) 0.3380(4) 0.5490(4) 0.047(2) Uani 1 1 d . . .
H23A H 0.1648 0.3192 0.5283 0.057 Uiso 1 1 calc R . .
C24 C 0.0728(5) 0.3246(4) 0.5330(4) 0.056(3) Uani 1 1 d . . .
H24A H 0.0631 0.2955 0.5024 0.067 Uiso 1 1 calc R . .
C25 C 0.0274(4) 0.3543(4) 0.5624(4) 0.044(2) Uani 1 1 d . . .
H25A H -0.0141 0.3457 0.5525 0.052 Uiso 1 1 calc R . .
C26 C 0.0431(4) 0.3965(4) 0.6064(4) 0.033(2) Uani 1 1 d . . .
C27 C -0.0037(4) 0.4343(4) 0.6358(4) 0.036(2) Uani 1 1 d . . .
H27A H -0.0134 0.4679 0.6076 0.043 Uiso 1 1 calc R . .
H27B H -0.0415 0.4112 0.6398 0.043 Uiso 1 1 calc R . .
N28 N 0.0161(3) 0.4570(3) 0.6981(3) 0.0343(17) Uani 1 1 d . . .
C29 C -0.0201(4) 0.5010(4) 0.7169(4) 0.038(2) Uani 1 1 d . . .
O210 O -0.0625(3) 0.5260(3) 0.6854(3) 0.0436(16) Uani 1 1 d . . .
C211 C -0.0121(4) 0.5177(4) 0.7846(4) 0.033(2) Uani 1 1 d . . .
N212 N 0.0151(3) 0.4767(3) 0.8199(3) 0.0296(16) Uani 1 1 d . . .
C213 C 0.0232(4) 0.4814(4) 0.8831(4) 0.034(2) Uani 1 1 d . . .
C214 C 0.0034(4) 0.5316(4) 0.9118(4) 0.048(3) Uani 1 1 d . . .
H21A H 0.0104 0.5370 0.9556 0.058 Uiso 1 1 calc R . .
C215 C -0.0270(4) 0.5742(4) 0.8761(5) 0.048(3) Uani 1 1 d . . .
H21B H -0.0426 0.6081 0.8958 0.058 Uiso 1 1 calc R . .
C216 C -0.0348(4) 0.5673(4) 0.8109(4) 0.040(2) Uani 1 1 d . . .
H21C H -0.0551 0.5963 0.7858 0.048 Uiso 1 1 calc R . .
C217 C 0.0564(4) 0.4307(4) 0.9130(4) 0.037(2) Uani 1 1 d . . .
O218 O 0.0830(3) 0.4415(3) 0.9651(3) 0.0521(18) Uani 1 1 d . . .
N219 N 0.0569(3) 0.3818(3) 0.8797(3) 0.0330(17) Uani 1 1 d . . .
C220 C 0.1018(4) 0.3404(4) 0.9051(4) 0.040(2) Uani 1 1 d . . .
H22B H 0.1009 0.3411 0.9515 0.048 Uiso 1 1 calc R . .
H22C H 0.1427 0.3534 0.8934 0.048 Uiso 1 1 calc R . .
C221 C 0.0922(4) 0.2789(4) 0.8832(3) 0.035(2) Uani 1 1 d . . .
N222 N 0.0356(4) 0.2645(3) 0.8649(3) 0.0395(19) Uani 1 1 d . . .
C223 C 0.0229(5) 0.2079(4) 0.8505(4) 0.049(3) Uani 1 1 d . . .
H22D H -0.0176 0.1974 0.8377 0.059 Uiso 1 1 calc R . .
C224 C 0.0681(6) 0.1641(5) 0.8540(4) 0.059(3) Uani 1 1 d . . .
H22E H 0.0589 0.1244 0.8439 0.071 Uiso 1 1 calc R . .
C225 C 0.1256(6) 0.1809(5) 0.8723(4) 0.066(3) Uani 1 1 d . . .
H22F H 0.1572 0.1526 0.8753 0.079 Uiso 1 1 calc R . .
C226 C 0.1377(5) 0.2375(5) 0.8862(4) 0.049(3) Uani 1 1 d . . .
H22G H 0.1780 0.2490 0.8983 0.059 Uiso 1 1 calc R . .
C231 C -0.1845(5) 0.2195(5) 0.8785(5) 0.084(4) Uani 1 1 d . . .
H23B H -0.1902 0.2205 0.8327 0.126 Uiso 1 1 calc R . .
H23C H -0.2202 0.2367 0.8975 0.126 Uiso 1 1 calc R . .
H23D H -0.1796 0.1788 0.8925 0.126 Uiso 1 1 calc R . .
C232 C -0.1282(5) 0.2545(4) 0.8984(5) 0.056(3) Uani 1 1 d . . .
O233 O -0.0979(3) 0.2745(3) 0.8553(3) 0.0507(17) Uani 1 1 d . . .
C234 C -0.1126(5) 0.2587(4) 0.9632(5) 0.060(3) Uani 1 1 d . . .
H23E H -0.1387 0.2392 0.9909 0.072 Uiso 1 1 calc R . .
C235 C -0.0631(6) 0.2883(5) 0.9906(4) 0.056(3) Uani 1 1 d . . .
O236 O -0.0248(3) 0.3186(3) 0.9620(3) 0.0515(17) Uani 1 1 d . . .
C237 C -0.0529(5) 0.2864(5) 1.0608(4) 0.078(4) Uani 1 1 d . . .
H23F H -0.0169 0.3098 1.0730 0.117 Uiso 1 1 calc R . .
H23G H -0.0466 0.2457 1.0743 0.117 Uiso 1 1 calc R . .
H23H H -0.0886 0.3026 1.0807 0.117 Uiso 1 1 calc R . .
Ni21 Ni 0.62629(5) 0.65734(5) 0.72218(5) 0.0369(3) Uani 1 1 d . . .
Ni22 Ni 0.52539(5) 0.72505(5) 0.78100(5) 0.0357(3) Uani 1 1 d . . .
Ni23 Ni 0.42160(5) 0.79125(5) 0.83796(6) 0.0439(3) Uani 1 1 d . . .
N31 N 0.6150(3) 0.5878(3) 0.7820(4) 0.0410(19) Uani 1 1 d . . .
C32 C 0.6070(4) 0.5314(4) 0.7649(5) 0.045(2) Uani 1 1 d . . .
H32A H 0.6028 0.5229 0.7214 0.055 Uiso 1 1 calc R . .
C33 C 0.6045(4) 0.4850(4) 0.8064(6) 0.061(3) Uani 1 1 d . . .
H33A H 0.5991 0.4457 0.7924 0.073 Uiso 1 1 calc R . .
C34 C 0.6102(5) 0.4988(5) 0.8687(6) 0.078(4) Uani 1 1 d . . .
H34A H 0.6081 0.4687 0.8994 0.093 Uiso 1 1 calc R . .
C35 C 0.6191(5) 0.5572(5) 0.8873(5) 0.061(3) Uani 1 1 d . . .
H35A H 0.6231 0.5666 0.9306 0.073 Uiso 1 1 calc R . .
C36 C 0.6220(4) 0.6003(4) 0.8439(4) 0.041(2) Uani 1 1 d . . .
C37 C 0.6375(4) 0.6616(4) 0.8604(4) 0.038(2) Uani 1 1 d . . .
H37A H 0.6184 0.6714 0.9003 0.046 Uiso 1 1 calc R . .
H37B H 0.6822 0.6644 0.8679 0.046 Uiso 1 1 calc R . .
N38 N 0.6188(3) 0.7050(3) 0.8137(3) 0.0358(18) Uani 1 1 d . . .
C39 C 0.6507(4) 0.7558(4) 0.8218(4) 0.037(2) Uani 1 1 d . . .
O310 O 0.6956(3) 0.7638(3) 0.8572(3) 0.0485(17) Uani 1 1 d . . .
C311 C 0.6237(4) 0.8070(4) 0.7851(4) 0.035(2) Uani 1 1 d . . .
N312 N 0.5664(3) 0.7989(3) 0.7638(3) 0.0330(17) Uani 1 1 d . . .
C313 C 0.5365(4) 0.8409(4) 0.7326(4) 0.039(2) Uani 1 1 d . . .
C314 C 0.5638(5) 0.8955(4) 0.7221(4) 0.049(3) Uani 1 1 d . . .
H31A H 0.5422 0.9256 0.6999 0.059 Uiso 1 1 calc R . .
C315 C 0.6227(5) 0.9043(4) 0.7447(5) 0.055(3) Uani 1 1 d . . .
H31B H 0.6424 0.9406 0.7375 0.066 Uiso 1 1 calc R . .
C316 C 0.6531(4) 0.8605(4) 0.7778(4) 0.041(2) Uani 1 1 d . . .
H31C H 0.6931 0.8666 0.7951 0.050 Uiso 1 1 calc R . .
C317 C 0.4737(4) 0.8251(4) 0.7107(4) 0.042(2) Uani 1 1 d . . .
O318 O 0.4487(3) 0.8522(3) 0.6649(3) 0.063(2) Uani 1 1 d . . .
N319 N 0.4504(3) 0.7788(3) 0.7397(3) 0.0431(19) Uani 1 1 d . . .
C320 C 0.3954(4) 0.7554(4) 0.7064(5) 0.058(3) Uani 1 1 d . . .
H32B H 0.4073 0.7350 0.6679 0.069 Uiso 1 1 calc R . .
H32C H 0.3683 0.7884 0.6937 0.069 Uiso 1 1 calc R . .
C321 C 0.3613(4) 0.7135(4) 0.7464(6) 0.057(3) Uani 1 1 d . . .
N322 N 0.3672(3) 0.7222(3) 0.8101(5) 0.057(2) Uani 1 1 d . . .
C323 C 0.3368(5) 0.6872(5) 0.8484(6) 0.072(4) Uani 1 1 d . . .
H32D H 0.3414 0.6934 0.8924 0.087 Uiso 1 1 calc R . .
C324 C 0.2992(5) 0.6427(6) 0.8266(8) 0.092(4) Uani 1 1 d . . .
H32E H 0.2788 0.6183 0.8550 0.110 Uiso 1 1 calc R . .
C325 C 0.2919(5) 0.6343(6) 0.7625(9) 0.095(5) Uani 1 1 d . . .
H32F H 0.2655 0.6043 0.7467 0.114 Uiso 1 1 calc R . .
C326 C 0.3229(5) 0.6697(5) 0.7207(7) 0.083(4) Uani 1 1 d . . .
H32G H 0.3181 0.6643 0.6766 0.100 Uiso 1 1 calc R . .
C331 C 0.3384(8) 0.8202(8) 1.0138(8) 0.205(12) Uani 1 1 d . . .
H33B H 0.3669 0.7918 1.0331 0.307 Uiso 1 1 calc R . .
H33C H 0.2966 0.8081 1.0214 0.307 Uiso 1 1 calc R . .
H33D H 0.3459 0.8590 1.0322 0.307 Uiso 1 1 calc R . .
C332 C 0.3472(6) 0.8227(7) 0.9433(7) 0.111(5) Uani 1 1 d . . .
O333 O 0.3906(3) 0.7912(3) 0.9256(3) 0.0616(19) Uani 1 1 d . . .
C334 C 0.3114(6) 0.8578(7) 0.9040(9) 0.133(7) Uani 1 1 d . . .
H33E H 0.2807 0.8798 0.9233 0.159 Uiso 1 1 calc R . .
C335 C 0.3152(6) 0.8648(6) 0.8380(9) 0.091(5) Uani 1 1 d . . .
O336 O 0.3556(3) 0.8447(3) 0.8059(4) 0.066(2) Uani 1 1 d . . .
C337 C 0.2683(5) 0.9039(6) 0.8039(7) 0.127(6) Uani 1 1 d . . .
H33F H 0.2384 0.9173 0.8335 0.190 Uiso 1 1 calc R . .
H33G H 0.2476 0.8816 0.7700 0.190 Uiso 1 1 calc R . .
H33H H 0.2888 0.9379 0.7863 0.190 Uiso 1 1 calc R . .
N41 N 0.6356(3) 0.7280(3) 0.6639(3) 0.0366(18) Uani 1 1 d . . .
C42 C 0.6841(4) 0.7619(4) 0.6596(4) 0.043(2) Uani 1 1 d . . .
H42A H 0.7183 0.7549 0.6873 0.052 Uiso 1 1 calc R . .
C43 C 0.6873(5) 0.8072(4) 0.6166(4) 0.054(3) Uani 1 1 d . . .
H43A H 0.7229 0.8305 0.6144 0.065 Uiso 1 1 calc R . .
C44 C 0.6371(5) 0.8174(5) 0.5769(4) 0.059(3) Uani 1 1 d . . .
H44A H 0.6375 0.8484 0.5472 0.070 Uiso 1 1 calc R . .
C45 C 0.5872(5) 0.7825(4) 0.5808(4) 0.053(3) Uani 1 1 d . . .
H45A H 0.5528 0.7889 0.5532 0.064 Uiso 1 1 calc R . .
C46 C 0.5862(4) 0.7377(4) 0.6250(4) 0.045(2) Uani 1 1 d . . .
C47 C 0.5335(4) 0.6983(4) 0.6314(4) 0.045(2) Uani 1 1 d . . .
H47A H 0.4957 0.7203 0.6203 0.053 Uiso 1 1 calc R . .
H47B H 0.5366 0.6655 0.6012 0.053 Uiso 1 1 calc R . .
N48 N 0.5294(3) 0.6742(3) 0.6949(3) 0.0372(18) Uani 1 1 d . . .
C49 C 0.4908(4) 0.6288(4) 0.6964(5) 0.043(2) Uani 1 1 d . . .
O410 O 0.4652(3) 0.6027(3) 0.6509(3) 0.062(2) Uani 1 1 d . . .
C411 C 0.4744(3) 0.6107(4) 0.7605(4) 0.036(2) Uani 1 1 d . . .
N412 N 0.4861(3) 0.6511(3) 0.8047(3) 0.0372(18) Uani 1 1 d . . .
C413 C 0.4726(4) 0.6422(4) 0.8647(5) 0.038(2) Uani 1 1 d . . .
C414 C 0.4481(4) 0.5905(4) 0.8832(5) 0.049(3) Uani 1 1 d . . .
H41A H 0.4395 0.5835 0.9258 0.059 Uiso 1 1 calc R . .
C415 C 0.4361(4) 0.5481(4) 0.8370(5) 0.060(3) Uani 1 1 d . . .
H41B H 0.4190 0.5116 0.8486 0.072 Uiso 1 1 calc R . .
C416 C 0.4483(4) 0.5577(4) 0.7763(5) 0.054(3) Uani 1 1 d . . .
H41C H 0.4393 0.5287 0.7452 0.065 Uiso 1 1 calc R . .
C417 C 0.4906(4) 0.6926(4) 0.9085(5) 0.042(2) Uani 1 1 d . . .
O418 O 0.4959(3) 0.6828(3) 0.9648(3) 0.0541(18) Uani 1 1 d . . .
N419 N 0.5026(3) 0.7436(3) 0.8775(3) 0.0367(18) Uani 1 1 d . . .
C420 C 0.5338(4) 0.7862(4) 0.9205(4) 0.039(2) Uani 1 1 d . . .
H42B H 0.5778 0.7772 0.9232 0.046 Uiso 1 1 calc R . .
H42C H 0.5180 0.7814 0.9630 0.046 Uiso 1 1 calc R . .
C421 C 0.5250(4) 0.8492(4) 0.8998(4) 0.041(2) Uani 1 1 d . . .
N422 N 0.4763(3) 0.8607(3) 0.8630(3) 0.0391(18) Uani 1 1 d . . .
C423 C 0.4638(5) 0.9172(4) 0.8484(5) 0.056(3) Uani 1 1 d . . .
H42D H 0.4289 0.9258 0.8222 0.067 Uiso 1 1 calc R . .
C424 C 0.5001(5) 0.9630(4) 0.8703(5) 0.064(3) Uani 1 1 d . . .
H42E H 0.4904 1.0023 0.8591 0.077 Uiso 1 1 calc R . .
C425 C 0.5506(5) 0.9506(5) 0.9086(6) 0.072(3) Uani 1 1 d . . .
H42F H 0.5759 0.9814 0.9247 0.086 Uiso 1 1 calc R . .
C426 C 0.5640(4) 0.8922(4) 0.9233(5) 0.060(3) Uani 1 1 d . . .
H42G H 0.5989 0.8823 0.9488 0.072 Uiso 1 1 calc R . .
C431 C 0.6706(5) 0.5339(5) 0.5772(5) 0.073(3) Uani 1 1 d . . .
H43C H 0.6294 0.5382 0.5585 0.110 Uiso 1 1 calc R . .
H43D H 0.6772 0.4930 0.5901 0.110 Uiso 1 1 calc R . .
H43E H 0.7003 0.5448 0.5463 0.110 Uiso 1 1 calc R . .
C432 C 0.6782(5) 0.5739(4) 0.6345(4) 0.047(3) Uani 1 1 d . . .
O433 O 0.6310(3) 0.6039(3) 0.6471(3) 0.0467(16) Uani 1 1 d . . .
C434 C 0.7329(4) 0.5757(4) 0.6685(4) 0.044(2) Uani 1 1 d . . .
H43F H 0.7634 0.5493 0.6557 0.052 Uiso 1 1 calc R . .
C435 C 0.7488(4) 0.6120(4) 0.7200(4) 0.039(2) Uani 1 1 d . . .
O436 O 0.7155(3) 0.6509(2) 0.7423(2) 0.0381(15) Uani 1 1 d . . .
C437 C 0.8112(4) 0.6054(4) 0.7516(4) 0.048(3) Uani 1 1 d . . .
H43G H 0.8155 0.6331 0.7866 0.072 Uiso 1 1 calc R . .
H43H H 0.8423 0.6136 0.7213 0.072 Uiso 1 1 calc R . .
H43I H 0.8162 0.5653 0.7675 0.072 Uiso 1 1 calc R . .
O011 O -0.1506(3) 0.4917(4) 0.5978(4) 0.094(3) Uani 1 1 d . . .
C011 C -0.1460(7) 0.5354(6) 0.5477(6) 0.106(5) Uani 1 1 d . . .
O021 O 0.7123(3) 0.8470(3) -0.0499(3) 0.069(2) Uani 1 1 d . . .
C021 C 0.7087(5) 0.8141(5) 0.0074(5) 0.074(3) Uani 1 1 d . . .
O031 O 0.1494(5) 0.3749(4) 0.0627(4) 0.121(3) Uani 1 1 d . . .
C031 C 0.2075(6) 0.3503(9) 0.0453(6) 0.152(8) Uani 1 1 d . . .
O041 O 0.3954(8) 0.9157(9) 0.0557(9) 0.122(7) Uani 0.50 1 d P . .
C041 C 0.4405(15) 0.9139(14) 0.0059(15) 0.125(11) Uiso 0.50 1 d P . .
O001 O 0.4917(11) 0.5907(8) 1.0510(6) 0.138(10) Uani 0.50 1 d P . .
O002 O 0.3961(8) 0.8314(10) 0.5501(8) 0.133(8) Uani 0.50 1 d P . .
O003 O 0.4606(11) 0.4760(13) 0.9805(10) 0.188(13) Uani 0.50 1 d P . .
O004 O 0.2801(15) 0.8741(18) 0.517(2) 0.24(2) Uani 0.50 1 d P . .
O005 O 0.2975(10) 1.0184(8) 0.4408(11) 0.143(10) Uani 0.50 1 d P . .
O006 O 0.1454(12) 0.6621(13) 0.4018(13) 0.073(8) Uiso 0.25 1 d P . .
O007 O 0.1881(13) 0.7745(13) 0.8779(14) 0.080(9) Uiso 0.25 1 d P . .
O008 O 0.2730(14) 0.9220(15) 0.4746(14) 0.068(9) Uiso 0.25 1 d P . .
O009 O 0.2465(18) 0.8434(17) 0.5013(18) 0.090(12) Uiso 0.25 1 d P . .
O010 O 0.3059(16) 0.8813(15) 0.4998(15) 0.050(9) Uiso 0.25 1 d P . .
O01X O 0.290(2) 0.980(2) 0.474(2) 0.127(16) Uiso 0.25 1 d P . .
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
O136 Ni11 O133 93.2(3) . . y
O136 Ni11 N11 91.3(3) . . y
O133 Ni11 N11 89.6(3) . . y
O136 Ni11 N21 87.9(3) . . y
O133 Ni11 N21 92.9(3) . . y
N11 Ni11 N21 177.5(3) . . y
O136 Ni11 N18 171.4(3) . . y
O133 Ni11 N18 88.6(3) . . y
N11 Ni11 N18 80.3(3) . . y
N21 Ni11 N18 100.4(3) . . y
O136 Ni11 N28 88.1(3) . . y
O133 Ni11 N28 172.3(3) . . y
N11 Ni11 N28 98.0(3) . . y
N21 Ni11 N28 79.6(3) . . y
N18 Ni11 N28 91.2(2) . . y
N112 Ni12 N212 179.0(3) . . y
N112 Ni12 N18 78.9(3) . . y
N212 Ni12 N18 100.4(3) . . y
N112 Ni12 N119 78.3(3) . . y
N212 Ni12 N119 102.3(2) . . y
N18 Ni12 N119 157.2(3) . . y
N112 Ni12 N28 102.4(3) . . y
N212 Ni12 N28 78.4(3) . . y
N18 Ni12 N28 93.0(2) . . y
N119 Ni12 N28 90.9(2) . . y
N112 Ni12 N219 100.2(3) . . y
N212 Ni12 N219 78.9(3) . . y
N18 Ni12 N219 91.5(2) . . y
N119 Ni12 N219 93.5(2) . . y
N28 Ni12 N219 157.3(2) . . y
O236 Ni13 O233 93.2(3) . . y
O236 Ni13 N122 92.0(3) . . y
O233 Ni13 N122 88.7(3) . . y
O236 Ni13 N222 86.9(3) . . y
O233 Ni13 N222 92.6(3) . . y
N122 Ni13 N222 178.3(3) . . y
O236 Ni13 N119 172.2(3) . . y
O233 Ni13 N119 86.8(2) . . y
N122 Ni13 N119 80.3(3) . . y
N222 Ni13 N119 100.9(2) . . y
O236 Ni13 N219 88.5(3) . . y
O233 Ni13 N219 171.7(3) . . y
N122 Ni13 N219 99.4(3) . . y
N222 Ni13 N219 79.3(3) . . y
N119 Ni13 N219 92.6(2) . . y
C16 N11 C12 119.8(9) . . ?
C16 N11 Ni11 115.2(6) . . ?
C12 N11 Ni11 124.9(8) . . ?
N11 C12 C13 119.0(11) . . ?
C14 C13 C12 119.5(11) . . ?
C13 C14 C15 120.9(11) . . ?
C14 C15 C16 120.9(12) . . ?
N11 C16 C15 119.8(10) . . ?
N11 C16 C17 116.0(8) . . ?
C15 C16 C17 124.1(10) . . ?
N18 C17 C16 113.6(7) . . ?
C19 N18 C17 110.6(7) . . ?
C19 N18 Ni12 109.3(6) . . ?
C17 N18 Ni12 124.3(5) . . ?
C19 N18 Ni11 118.3(5) . . ?
C17 N18 Ni11 104.4(5) . . ?
Ni12 N18 Ni11 88.7(2) . . ?
O110 C19 N18 127.6(9) . . ?
O110 C19 C111 119.3(8) . . ?
N18 C19 C111 113.1(8) . . ?
N112 C111 C116 120.2(9) . . ?
N112 C111 C19 113.8(7) . . ?
C116 C111 C19 125.9(9) . . ?
C111 N112 C113 122.7(8) . . ?
C111 N112 Ni12 118.6(6) . . ?
C113 N112 Ni12 118.6(6) . . ?
N112 C113 C114 119.3(9) . . ?
N112 C113 C117 114.8(8) . . ?
C114 C113 C117 125.4(9) . . ?
C115 C114 C113 119.1(9) . . ?
C114 C115 C116 122.2(9) . . ?
C115 C116 C111 116.4(9) . . ?
O118 C117 N119 128.0(9) . . ?
O118 C117 C113 118.7(8) . . ?
N119 C117 C113 113.3(8) . . ?
C117 N119 C120 111.5(6) . . ?
C117 N119 Ni12 110.5(6) . . ?
C120 N119 Ni12 125.6(5) . . ?
C117 N119 Ni13 115.3(5) . . ?
C120 N119 Ni13 103.8(5) . . ?
Ni12 N119 Ni13 87.5(2) . . ?
N119 C120 C121 114.1(6) . . ?
N122 C121 C126 121.4(8) . . ?
N122 C121 C120 114.6(7) . . ?
C126 C121 C120 124.0(8) . . ?
C123 N122 C121 117.2(8) . . ?
C123 N122 Ni13 127.0(6) . . ?
C121 N122 Ni13 115.8(6) . . ?
N122 C123 C124 124.1(9) . . ?
C123 C124 C125 117.2(9) . . ?
C126 C125 C124 119.6(9) . . ?
C125 C126 C121 120.5(9) . . ?
O133 C132 C134 126.1(9) . . ?
O133 C132 C131 115.0(9) . . ?
C134 C132 C131 118.9(9) . . ?
C132 O133 Ni11 123.5(6) . . ?
C132 C134 C135 126.6(10) . . ?
O136 C135 C134 125.9(9) . . ?
O136 C135 C137 115.7(11) . . ?
C134 C135 C137 118.4(11) . . ?
C135 O136 Ni11 124.5(7) . . ?
C26 N21 C22 119.8(8) . . ?
C26 N21 Ni11 115.4(6) . . ?
C22 N21 Ni11 124.7(6) . . ?
N21 C22 C23 120.9(9) . . ?
C22 C23 C24 119.5(9) . . ?
C25 C24 C23 118.8(9) . . ?
C24 C25 C26 119.1(9) . . ?
N21 C26 C25 121.7(8) . . ?
N21 C26 C27 116.3(8) . . ?
C25 C26 C27 121.9(8) . . ?
N28 C27 C26 113.2(6) . . ?
C29 N28 C27 111.8(6) . . ?
C29 N28 Ni12 108.5(5) . . ?
C27 N28 Ni12 125.8(5) . . ?
C29 N28 Ni11 118.8(6) . . ?
C27 N28 Ni11 103.3(5) . . ?
Ni12 N28 Ni11 87.0(2) . . ?
O210 C29 N28 127.6(8) . . ?
O210 C29 C211 116.9(8) . . ?
N28 C29 C211 115.3(7) . . ?
N212 C211 C216 120.8(8) . . ?
N212 C211 C29 113.7(7) . . ?
C216 C211 C29 125.2(8) . . ?
C211 N212 C213 123.1(7) . . ?
C211 N212 Ni12 119.2(5) . . ?
C213 N212 Ni12 117.6(5) . . ?
N212 C213 C214 118.5(8) . . ?
N212 C213 C217 113.9(7) . . ?
C214 C213 C217 127.5(8) . . ?
C213 C214 C215 119.4(8) . . ?
C214 C215 C216 120.1(8) . . ?
C211 C216 C215 118.0(8) . . ?
O218 C217 N219 128.8(8) . . ?
O218 C217 C213 115.2(8) . . ?
N219 C217 C213 115.9(7) . . ?
C217 N219 C220 111.6(6) . . ?
C217 N219 Ni12 109.0(5) . . ?
C220 N219 Ni12 125.1(5) . . ?
C217 N219 Ni13 118.3(5) . . ?
C220 N219 Ni13 104.7(5) . . ?
Ni12 N219 Ni13 86.3(2) . . ?
N219 C220 C221 114.1(7) . . ?
N222 C221 C226 121.1(9) . . ?
N222 C221 C220 116.2(7) . . ?
C226 C221 C220 122.4(9) . . ?
C221 N222 C223 118.9(8) . . ?
C221 N222 Ni13 116.0(6) . . ?
C223 N222 Ni13 124.8(7) . . ?
N222 C223 C224 121.6(10) . . ?
C225 C224 C223 117.5(11) . . ?
C226 C225 C224 120.3(10) . . ?
C225 C226 C221 120.6(10) . . ?
O233 C232 C234 125.6(10) . . ?
O233 C232 C231 116.3(9) . . ?
C234 C232 C231 118.0(10) . . ?
C232 O233 Ni13 123.7(6) . . ?
C235 C234 C232 126.7(9) . . ?
O236 C235 C234 126.0(9) . . ?
O236 C235 C237 114.9(10) . . ?
C234 C235 C237 119.0(11) . . ?
C235 O236 Ni13 123.7(6) . . ?
O436 Ni21 O433 92.5(2) . . ?
O436 Ni21 N41 93.8(3) . . ?
O433 Ni21 N41 89.0(3) . . ?
O436 Ni21 N31 87.3(2) . . ?
O433 Ni21 N31 92.2(3) . . ?
N41 Ni21 N31 178.3(3) . . ?
O436 Ni21 N48 173.5(3) . . ?
O433 Ni21 N48 88.7(2) . . ?
N41 Ni21 N48 79.9(3) . . ?
N31 Ni21 N48 99.0(3) . . ?
O436 Ni21 N38 87.5(2) . . ?
O433 Ni21 N38 171.7(3) . . ?
N41 Ni21 N38 99.2(3) . . ?
N31 Ni21 N38 79.5(3) . . ?
N48 Ni21 N38 92.3(2) . . ?
N312 Ni22 N412 175.9(3) . . ?
N312 Ni22 N48 105.4(3) . . ?
N412 Ni22 N48 78.1(3) . . ?
N312 Ni22 N419 97.9(3) . . ?
N412 Ni22 N419 78.7(3) . . ?
N48 Ni22 N419 156.8(3) . . ?
N312 Ni22 N38 78.7(3) . . ?
N412 Ni22 N38 98.9(3) . . ?
N48 Ni22 N38 95.0(2) . . ?
N419 Ni22 N38 89.4(2) . . ?
N312 Ni22 N319 77.9(3) . . ?
N412 Ni22 N319 104.4(3) . . ?
N48 Ni22 N319 90.9(3) . . ?
N419 Ni22 N319 94.1(3) . . ?
N38 Ni22 N319 156.6(3) . . ?
O336 Ni23 O333 92.8(3) . . ?
O336 Ni23 N422 91.7(3) . . ?
O333 Ni23 N422 88.7(3) . . ?
O336 Ni23 N322 87.8(3) . . ?
O333 Ni23 N322 93.0(4) . . ?
N422 Ni23 N322 178.3(4) . . ?
O336 Ni23 N419 171.6(3) . . ?
O333 Ni23 N419 86.8(3) . . ?
N422 Ni23 N419 79.9(3) . . ?
N322 Ni23 N419 100.6(3) . . ?
O336 Ni23 N319 89.3(3) . . ?
O333 Ni23 N319 172.0(3) . . ?
N422 Ni23 N319 98.9(3) . . ?
N322 Ni23 N319 79.4(3) . . ?
N419 Ni23 N319 92.2(3) . . ?
C32 N31 C36 118.3(8) . . ?
C32 N31 Ni21 125.8(7) . . ?
C36 N31 Ni21 115.6(6) . . ?
N31 C32 C33 124.4(9) . . ?
C34 C33 C32 116.4(10) . . ?
C33 C34 C35 119.9(10) . . ?
C36 C35 C34 120.5(10) . . ?
C35 C36 N31 120.5(9) . . ?
C35 C36 C37 122.7(9) . . ?
N31 C36 C37 116.6(8) . . ?
N38 C37 C36 115.1(7) . . ?
C39 N38 C37 111.3(7) . . ?
C39 N38 Ni22 109.6(5) . . ?
C37 N38 Ni22 126.6(5) . . ?
C39 N38 Ni21 117.7(5) . . ?
C37 N38 Ni21 103.8(5) . . ?
Ni22 N38 Ni21 85.7(2) . . ?
O310 C39 N38 126.8(8) . . ?
O310 C39 C311 119.5(8) . . ?
N38 C39 C311 113.6(7) . . ?
N312 C311 C316 121.4(8) . . ?
N312 C311 C39 114.5(7) . . ?
C316 C311 C39 123.9(8) . . ?
C313 N312 C311 120.9(7) . . ?
C313 N312 Ni22 119.6(6) . . ?
C311 N312 Ni22 119.5(5) . . ?
N312 C313 C314 121.0(8) . . ?
N312 C313 C317 114.8(8) . . ?
C314 C313 C317 124.2(8) . . ?
C315 C314 C313 118.3(8) . . ?
C316 C315 C314 120.2(9) . . ?
C315 C316 C311 118.2(9) . . ?
O318 C317 N319 125.6(8) . . ?
O318 C317 C313 119.7(9) . . ?
N319 C317 C313 114.5(8) . . ?
C317 N319 C320 112.5(7) . . ?
C317 N319 Ni22 109.2(6) . . ?
C320 N319 Ni22 125.0(6) . . ?
C317 N319 Ni23 117.7(6) . . ?
C320 N319 Ni23 103.8(6) . . ?
Ni22 N319 Ni23 86.1(3) . . ?
N319 C320 C321 111.9(8) . . ?
N322 C321 C326 121.3(11) . . ?
N322 C321 C320 116.3(9) . . ?
C326 C321 C320 122.4(11) . . ?
C323 N322 C321 119.3(9) . . ?
C323 N322 Ni23 125.5(8) . . ?
C321 N322 Ni23 115.3(7) . . ?
N322 C323 C324 122.7(12) . . ?
C323 C324 C325 118.6(13) . . ?
C324 C325 C326 120.6(12) . . ?
C325 C326 C321 117.5(13) . . ?
O333 C332 C334 124.5(14) . . ?
O333 C332 C331 113.7(13) . . ?
C334 C332 C331 121.8(14) . . ?
C332 O333 Ni23 124.3(8) . . ?
C332 C334 C335 127.6(13) . . ?
O336 C335 C334 125.5(11) . . ?
O336 C335 C337 116.1(15) . . ?
C334 C335 C337 118.2(14) . . ?
C335 O336 Ni23 124.6(9) . . ?
C42 N41 C46 119.4(8) . . ?
C42 N41 Ni21 126.9(6) . . ?
C46 N41 Ni21 113.6(6) . . ?
N41 C42 C43 122.9(9) . . ?
C44 C43 C42 118.1(9) . . ?
C45 C44 C43 119.4(10) . . ?
C44 C45 C46 120.3(9) . . ?
N41 C46 C45 119.9(9) . . ?
N41 C46 C47 117.1(8) . . ?
C45 C46 C47 122.9(8) . . ?
N48 C47 C46 113.1(7) . . ?
C49 N48 C47 112.0(7) . . ?
C49 N48 Ni22 110.1(6) . . ?
C47 N48 Ni22 125.9(6) . . ?
C49 N48 Ni21 117.6(6) . . ?
C47 N48 Ni21 102.1(5) . . ?
Ni22 N48 Ni21 86.8(2) . . ?
O410 C49 N48 127.8(9) . . ?
O410 C49 C411 117.6(9) . . ?
N48 C49 C411 114.4(8) . . ?
N412 C411 C416 120.0(9) . . ?
N412 C411 C49 114.3(8) . . ?
C416 C411 C49 125.7(8) . . ?
C411 N412 C413 121.7(7) . . ?
C411 N412 Ni22 118.9(6) . . ?
C413 N412 Ni22 119.4(6) . . ?
N412 C413 C414 120.9(8) . . ?
N412 C413 C417 114.2(8) . . ?
C414 C413 C417 124.8(9) . . ?
C413 C414 C415 117.4(9) . . ?
C416 C415 C414 121.6(9) . . ?
C415 C416 C411 118.3(9) . . ?
O418 C417 N419 128.3(8) . . ?
O418 C417 C413 118.4(8) . . ?
N419 C417 C413 113.2(8) . . ?
C417 N419 C420 110.4(7) . . ?
C417 N419 Ni22 110.5(6) . . ?
C420 N419 Ni22 126.4(5) . . ?
C417 N419 Ni23 115.4(5) . . ?
C420 N419 Ni23 104.9(5) . . ?
Ni22 N419 Ni23 87.1(2) . . ?
N419 C420 C421 112.9(7) . . ?
N422 C421 C426 123.2(9) . . ?
N422 C421 C420 116.8(7) . . ?
C426 C421 C420 119.8(8) . . ?
C421 N422 C423 118.5(8) . . ?
C421 N422 Ni23 116.9(6) . . ?
C423 N422 Ni23 124.4(6) . . ?
N422 C423 C424 122.1(9) . . ?
C425 C424 C423 119.1(9) . . ?
C424 C425 C426 119.0(9) . . ?
C421 C426 C425 118.2(9) . . ?
O433 C432 C434 124.8(8) . . ?
O433 C432 C431 115.1(8) . . ?
C434 C432 C431 120.0(9) . . ?
C432 O433 Ni21 123.9(6) . . ?
C432 C434 C435 127.5(9) . . ?
O436 C435 C434 125.6(8) . . ?
O436 C435 C437 115.6(8) . . ?
C434 C435 C437 118.7(8) . . ?
C435 O436 Ni21 123.6(6) . . ?
O010 O004 O009 123(7) . . ?
O010 O004 O008 64(6) . . ?
O009 O004 O008 104(4) . . ?
O010 O008 O01X 123(3) . . ?
O010 O008 O004 30(2) . . ?
O01X O008 O004 136(4) . . ?
O004 O009 O010 22(3) . . ?
O004 O010 O008 86(6) . . ?
O004 O010 O009 35(5) . . ?
O008 O010 O009 87(3) . . ?
O005 O01X O008 141(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 O136 1.989(6) . y
Ni11 O133 2.018(6) . y
Ni11 N11 2.053(8) . y
Ni11 N21 2.078(7) . y
Ni11 N18 2.187(7) . y
Ni11 N28 2.224(7) . y
Ni12 N112 1.964(7) . y
Ni12 N212 1.976(6) . y
Ni12 N18 2.157(7) . y
Ni12 N119 2.171(7) . y
Ni12 N28 2.189(6) . y
Ni12 N219 2.194(6) . y
Ni13 O236 1.999(6) . y
Ni13 O233 2.007(6) . y
Ni13 N122 2.048(7) . y
Ni13 N222 2.063(7) . y
Ni13 N119 2.188(6) . y
Ni13 N219 2.211(7) . y
N11 C16 1.346(12) . ?
N11 C12 1.368(12) . ?
C12 C13 1.431(14) . ?
C13 C14 1.321(15) . ?
C14 C15 1.341(15) . ?
C15 C16 1.386(13) . ?
C16 C17 1.492(13) . ?
C17 N18 1.467(10) . ?
N18 C19 1.361(10) . ?
C19 O110 1.230(9) . ?
C19 C111 1.504(12) . ?
C111 N112 1.333(10) . ?
C111 C116 1.418(12) . ?
N112 C113 1.347(10) . ?
C113 C114 1.383(11) . ?
C113 C117 1.483(12) . ?
C114 C115 1.366(12) . ?
C115 C116 1.384(13) . ?
C117 O118 1.240(10) . ?
C117 N119 1.357(10) . ?
N119 C120 1.466(10) . ?
C120 C121 1.504(11) . ?
C121 N122 1.354(10) . ?
C121 C126 1.356(12) . ?
N122 C123 1.342(10) . ?
C123 C124 1.364(12) . ?
C124 C125 1.380(13) . ?
C125 C126 1.356(13) . ?
C131 C132 1.514(13) . ?
C132 O133 1.254(10) . ?
C132 C134 1.392(13) . ?
C134 C135 1.411(14) . ?
C135 O136 1.245(12) . ?
C135 C137 1.528(13) . ?
N21 C26 1.335(10) . ?
N21 C22 1.340(10) . ?
C22 C23 1.381(12) . ?
C23 C24 1.383(12) . ?
C24 C25 1.378(12) . ?
C25 C26 1.379(11) . ?
C26 C27 1.501(11) . ?
C27 N28 1.478(9) . ?
N28 C29 1.351(10) . ?
C29 O210 1.262(9) . ?
C29 C211 1.496(11) . ?
C211 N212 1.326(9) . ?
C211 C216 1.366(11) . ?
N212 C213 1.357(9) . ?
C213 C214 1.377(11) . ?
C213 C217 1.496(11) . ?
C214 C215 1.388(12) . ?
C215 C216 1.403(11) . ?
C217 O218 1.258(9) . ?
C217 N219 1.321(10) . ?
N219 C220 1.453(10) . ?
C220 C221 1.491(11) . ?
C221 N222 1.329(10) . ?
C221 C226 1.374(11) . ?
N222 C223 1.354(11) . ?
C223 C224 1.408(13) . ?
C224 C225 1.362(14) . ?
C225 C226 1.349(13) . ?
C231 C232 1.519(13) . ?
C232 O233 1.244(11) . ?
C232 C234 1.415(13) . ?
C234 C235 1.389(14) . ?
C235 O236 1.265(12) . ?
C235 C237 1.506(12) . ?
Ni21 O436 1.997(6) . ?
Ni21 O433 2.018(6) . ?
Ni21 N41 2.051(7) . ?
Ni21 N31 2.057(7) . ?
Ni21 N48 2.219(7) . ?
Ni21 N38 2.248(7) . ?
Ni22 N312 1.952(7) . ?
Ni22 N412 1.970(7) . ?
Ni22 N48 2.177(7) . ?
Ni22 N419 2.180(7) . ?
Ni22 N38 2.191(7) . ?
Ni22 N319 2.208(7) . ?
Ni23 O336 1.993(7) . ?
Ni23 O333 2.018(7) . ?
Ni23 N422 2.046(7) . ?
Ni23 N322 2.050(8) . ?
Ni23 N419 2.223(6) . ?
Ni23 N319 2.233(8) . ?
N31 C32 1.346(10) . ?
N31 C36 1.354(10) . ?
C32 C33 1.381(13) . ?
C33 C34 1.367(14) . ?
C34 C35 1.399(14) . ?
C35 C36 1.354(12) . ?
C36 C37 1.477(11) . ?
C37 N38 1.452(10) . ?
N38 C39 1.361(10) . ?
C39 O310 1.230(9) . ?
C39 C311 1.513(12) . ?
C311 N312 1.333(9) . ?
C311 C316 1.392(11) . ?
N312 C313 1.324(10) . ?
C313 C314 1.403(12) . ?
C313 C317 1.485(12) . ?
C314 C315 1.379(12) . ?
C315 C316 1.379(12) . ?
C317 O318 1.262(10) . ?
C317 N319 1.335(11) . ?
N319 C320 1.478(10) . ?
C320 C321 1.503(14) . ?
C321 N322 1.374(13) . ?
C321 C326 1.404(13) . ?
N322 C323 1.340(13) . ?
C323 C324 1.376(15) . ?
C324 C325 1.384(17) . ?
C325 C326 1.402(17) . ?
C331 C332 1.526(19) . ?
C332 O333 1.266(13) . ?
C332 C334 1.381(19) . ?
C334 C335 1.423(19) . ?
C335 O336 1.234(15) . ?
C335 C337 1.524(15) . ?
N41 C42 1.323(10) . ?
N41 C46 1.357(10) . ?
C42 C43 1.385(12) . ?
C43 C44 1.383(13) . ?
C44 C45 1.361(13) . ?
C45 C46 1.391(12) . ?
C46 C47 1.476(12) . ?
C47 N48 1.470(10) . ?
N48 C49 1.340(11) . ?
C49 O410 1.251(10) . ?
C49 C411 1.487(12) . ?
C411 N412 1.334(10) . ?
C411 C416 1.385(12) . ?
N412 C413 1.343(10) . ?
C413 C414 1.360(11) . ?
C413 C417 1.524(12) . ?
C414 C415 1.397(13) . ?
C415 C416 1.353(13) . ?
C417 O418 1.223(10) . ?
C417 N419 1.369(11) . ?
N419 C420 1.483(10) . ?
C420 C421 1.513(11) . ?
C421 N422 1.327(10) . ?
C421 C426 1.383(12) . ?
N422 C423 1.351(10) . ?
C423 C424 1.382(13) . ?
C424 C425 1.381(13) . ?
C425 C426 1.395(13) . ?
C431 C432 1.530(12) . ?
C432 O433 1.281(10) . ?
C432 C434 1.380(12) . ?
C434 C435 1.408(12) . ?
C435 O436 1.255(10) . ?
C435 C437 1.512(11) . ?
O011 C011 1.467(14) . ?
O021 C021 1.439(11) . ?
O031 C031 1.458(14) . ?
O041 C041 1.48(3) . ?
O004 O010 0.71(5) . ?
O004 O009 1.06(4) . ?
O004 O008 1.42(5) . ?
O005 O01X 1.14(5) . ?
O006 O007 1.81(4) 4_575 ?
O007 O006 1.81(4) 4_576 ?
O008 O010 1.28(5) . ?
O008 O01X 1.38(5) . ?
O009 O010 1.57(6) . ?
