#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:16:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179746 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004214.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_7004214
loop_
_publ_author_name
'Rüffer, Tobias'
'Bräuer, Björn'
'Meva, François Eya'ane'
'Walfort, Bernhard'
_publ_section_title
;
 Transition metal induced derivatisations resulting in novel
 coordination behaviour of bis(oxamato) ligands
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              5089
_journal_page_last               5098
_journal_paper_doi               10.1039/b804382e
_journal_year                    2008
_chemical_formula_sum            'C42 H74 N6 Ni O10'
_chemical_formula_weight         881.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                115.967(8)
_cell_angle_beta                 107.976(11)
_cell_angle_gamma                94.790(7)
_cell_formula_units_Z            1
_cell_length_a                   10.6560(9)
_cell_length_b                   11.0980(10)
_cell_length_c                   11.7930(10)
_cell_measurement_reflns_used    3960
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.9995
_cell_measurement_theta_min      3.3151
_cell_volume                     1153.0(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford Gemini S'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5785
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.118(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         5495
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.175
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0926P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                4913
_reflns_number_total             5495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804382e.txt
_cod_data_source_block           meva12
_cod_original_cell_volume        1153.01(17)
_cod_database_code               7004214
loop_
_symmetry_equiv_pos_as_xyz
'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
C1 C 0.4711(5) 0.0772(5) -0.0472(5) 0.0177(11) Uani 1 1 d U . .
C2 C 0.3297(5) -0.0145(5) -0.0886(5) 0.0206(11) Uani 1 1 d U . .
C3 C 0.7027(5) -0.0487(5) 0.3160(5) 0.0206(11) Uani 1 1 d . . .
C4 C 0.5707(5) -0.1507(5) 0.2794(5) 0.0212(12) Uani 1 1 d . . .
C5 C 0.7002(4) 0.1432(5) 0.1315(5) 0.0206(10) Uani 1 1 d . . .
C6 C 0.7752(5) 0.2366(5) 0.1134(5) 0.0216(10) Uani 1 1 d . . .
H6 H 0.7350 0.2581 0.0449 0.026 Uiso 1 1 calc R . .
C7 C 0.9119(5) 0.2976(5) 0.2000(5) 0.0244(11) Uani 1 1 d . . .
C8 C 0.9723(5) 0.2664(5) 0.3035(5) 0.0235(11) Uani 1 1 d . . .
C9 C 0.9009(5) 0.1746(5) 0.3241(5) 0.0238(10) Uani 1 1 d . . .
H9 H 0.9423 0.1554 0.3940 0.029 Uiso 1 1 calc R . .
C10 C 0.7617(4) 0.1097(5) 0.2354(5) 0.0186(10) Uani 1 1 d . . .
C11 C 0.4047(5) 0.4221(5) -0.1126(5) 0.0225(10) Uani 1 1 d . . .
H11A H 0.4378 0.3455 -0.1063 0.027 Uiso 1 1 calc R . .
H11B H 0.3788 0.4022 -0.2066 0.027 Uiso 1 1 calc R . .
C12 C 0.5195(5) 0.5518(5) -0.0227(5) 0.0243(10) Uani 1 1 d . . .
H12A H 0.5438 0.5757 0.0722 0.029 Uiso 1 1 calc R . .
H12B H 0.4905 0.6279 -0.0337 0.029 Uiso 1 1 calc R . .
C13 C 0.6428(5) 0.5294(6) -0.0607(6) 0.0359(13) Uani 1 1 d . . .
H13A H 0.6190 0.5078 -0.1550 0.043 Uiso 1 1 calc R . .
H13B H 0.6700 0.4515 -0.0523 0.043 Uiso 1 1 calc R . .
C14 C 0.7621(6) 0.6602(7) 0.0334(7) 0.0453(16) Uani 1 1 d . . .
H14A H 0.8391 0.6449 0.0080 0.068 Uiso 1 1 calc R . .
H14B H 0.7865 0.6803 0.1265 0.068 Uiso 1 1 calc R . .
H14C H 0.7351 0.7370 0.0244 0.068 Uiso 1 1 calc R . .
C15 C 0.2122(5) 0.5377(5) -0.0992(4) 0.0206(10) Uani 1 1 d . . .
H15A H 0.2739 0.6283 -0.0321 0.025 Uiso 1 1 calc R . .
H15B H 0.1296 0.5343 -0.0811 0.025 Uiso 1 1 calc R . .
C16 C 0.1759(6) 0.5246(5) -0.2405(5) 0.0314(12) Uani 1 1 d . . .
H16A H 0.2589 0.5493 -0.2520 0.038 Uiso 1 1 calc R . .
H16B H 0.1293 0.4291 -0.3099 0.038 Uiso 1 1 calc R . .
C17 C 0.0845(5) 0.6184(5) -0.2596(5) 0.0259(11) Uani 1 1 d . . .
H17A H 0.1237 0.7104 -0.1806 0.031 Uiso 1 1 calc R . .
H17B H 0.0824 0.6258 -0.3391 0.031 Uiso 1 1 calc R . .
C18 C -0.0609(5) 0.5668(6) -0.2779(6) 0.0372(13) Uani 1 1 d . . .
H18A H -0.1133 0.6298 -0.2895 0.056 Uiso 1 1 calc R . .
H18B H -0.0600 0.5615 -0.1985 0.056 Uiso 1 1 calc R . .
H18C H -0.1012 0.4765 -0.3571 0.056 Uiso 1 1 calc R . .
C19 C 0.1818(5) 0.2835(5) -0.1692(5) 0.0223(11) Uani 1 1 d . . .
H19A H 0.1576 0.2615 -0.2636 0.027 Uiso 1 1 calc R . .
H19B H 0.2316 0.2183 -0.1559 0.027 Uiso 1 1 calc R . .
C20 C 0.0513(5) 0.2601(5) -0.1470(5) 0.0280(11) Uani 1 1 d . . .
H20A H 0.0021 0.3275 -0.1553 0.034 Uiso 1 1 calc R . .
H20B H 0.0733 0.2734 -0.0555 0.034 Uiso 1 1 calc R . .
C21 C -0.0388(5) 0.1144(5) -0.2510(5) 0.0265(11) Uani 1 1 d . . .
H21A H -0.0707 0.1059 -0.3413 0.032 Uiso 1 1 calc R . .
H21B H 0.0150 0.0480 -0.2518 0.032 Uiso 1 1 calc R . .
C22 C -0.1602(5) 0.0799(6) -0.2206(6) 0.0330(12) Uani 1 1 d . . .
H22A H -0.2133 -0.0129 -0.2883 0.049 Uiso 1 1 calc R . .
H22B H -0.2153 0.1437 -0.2222 0.049 Uiso 1 1 calc R . .
H22C H -0.1292 0.0868 -0.1319 0.049 Uiso 1 1 calc R . .
C23 C 0.3142(5) 0.4713(5) 0.0730(4) 0.0200(10) Uani 1 1 d . . .
H23A H 0.3746 0.5640 0.1282 0.024 Uiso 1 1 calc R . .
H23B H 0.2313 0.4756 0.0910 0.024 Uiso 1 1 calc R . .
C24 C 0.3818(5) 0.3773(5) 0.1197(5) 0.0232(10) Uani 1 1 d . . .
H24A H 0.4597 0.3634 0.0940 0.028 Uiso 1 1 calc R . .
H24B H 0.3178 0.2877 0.0762 0.028 Uiso 1 1 calc R . .
C25 C 0.4284(5) 0.4447(5) 0.2758(5) 0.0227(10) Uani 1 1 d . . .
H25A H 0.4964 0.5315 0.3183 0.027 Uiso 1 1 calc R . .
H25B H 0.3511 0.4655 0.3008 0.027 Uiso 1 1 calc R . .
C26 C 0.4880(6) 0.3525(6) 0.3300(5) 0.0327(12) Uani 1 1 d . . .
H26A H 0.5161 0.3989 0.4276 0.049 Uiso 1 1 calc R . .
H26B H 0.5655 0.3328 0.3068 0.049 Uiso 1 1 calc R . .
H26C H 0.4203 0.2674 0.2901 0.049 Uiso 1 1 calc R . .
C27 C 0.1904(5) -0.1705(5) 0.2966(4) 0.0193(9) Uani 1 1 d . . .
H27A H 0.1342 -0.2650 0.2458 0.023 Uiso 1 1 calc R . .
H27B H 0.2703 -0.1719 0.2735 0.023 Uiso 1 1 calc R . .
C28 C 0.1109(5) -0.0846(5) 0.2466(4) 0.0214(10) Uani 1 1 d . . .
H28A H 0.1589 0.0127 0.3043 0.026 Uiso 1 1 calc R . .
H28B H 0.0219 -0.0963 0.2517 0.026 Uiso 1 1 calc R . .
C29 C 0.0940(5) -0.1303(5) 0.0997(5) 0.0228(10) Uani 1 1 d . . .
H29A H 0.0433 -0.2269 0.0427 0.027 Uiso 1 1 calc R . .
H29B H 0.1835 -0.1235 0.0951 0.027 Uiso 1 1 calc R . .
C30 C 0.0205(6) -0.0449(6) 0.0422(5) 0.0346(13) Uani 1 1 d . . .
H30A H 0.0135 -0.0784 -0.0502 0.052 Uiso 1 1 calc R . .
H30B H 0.0710 0.0506 0.0969 0.052 Uiso 1 1 calc R . .
H30C H -0.0693 -0.0532 0.0438 0.052 Uiso 1 1 calc R . .
C31 C 0.3222(5) 0.0233(4) 0.5339(5) 0.0212(10) Uani 1 1 d . . .
H31A H 0.3512 0.0471 0.6293 0.025 Uiso 1 1 calc R . .
H31B H 0.2643 0.0826 0.5199 0.025 Uiso 1 1 calc R . .
C32 C 0.4475(5) 0.0560(4) 0.5071(5) 0.0227(10) Uani 1 1 d . . .
H32A H 0.4204 0.0360 0.4129 0.027 Uiso 1 1 calc R . .
H32B H 0.5073 -0.0017 0.5213 0.027 Uiso 1 1 calc R . .
C33 C 0.5234(5) 0.2087(5) 0.6031(6) 0.0270(12) Uani 1 1 d . . .
H33A H 0.4632 0.2657 0.5875 0.032 Uiso 1 1 calc R . .
H33B H 0.5478 0.2285 0.6969 0.032 Uiso 1 1 calc R . .
C34 C 0.6514(5) 0.2469(5) 0.5826(6) 0.0304(12) Uani 1 1 d . . .
H34A H 0.6961 0.3432 0.6454 0.046 Uiso 1 1 calc R . .
H34B H 0.6275 0.2301 0.4906 0.046 Uiso 1 1 calc R . .
H34C H 0.7118 0.1916 0.5990 0.046 Uiso 1 1 calc R . .
C35 C 0.3215(5) -0.2234(5) 0.4681(5) 0.0207(10) Uani 1 1 d . . .
H35A H 0.2625 -0.3168 0.4136 0.025 Uiso 1 1 calc R . .
H35B H 0.3917 -0.2209 0.4324 0.025 Uiso 1 1 calc R . .
C36 C 0.3897(5) -0.1959(5) 0.6133(5) 0.0287(11) Uani 1 1 d . . .
H36A H 0.4399 -0.0993 0.6722 0.034 Uiso 1 1 calc R . .
H36B H 0.3208 -0.2141 0.6457 0.034 Uiso 1 1 calc R . .
C37 C 0.4861(6) -0.2874(6) 0.6196(6) 0.0333(14) Uani 1 1 d . . .
H37A H 0.5463 -0.2783 0.5751 0.040 Uiso 1 1 calc R . .
H37B H 0.4336 -0.3833 0.5696 0.040 Uiso 1 1 calc R . .
C38 C 0.5717(7) -0.2512(7) 0.7655(6) 0.0458(16) Uani 1 1 d . . .
H38A H 0.6320 -0.3110 0.7641 0.069 Uiso 1 1 calc R . .
H38B H 0.5127 -0.2632 0.8090 0.069 Uiso 1 1 calc R . .
H38C H 0.6244 -0.1565 0.8152 0.069 Uiso 1 1 calc R . .
C39 C 0.1163(4) -0.1321(5) 0.4902(4) 0.0187(9) Uani 1 1 d . . .
H39A H 0.1518 -0.0982 0.5880 0.022 Uiso 1 1 calc R . .
H39B H 0.0653 -0.0692 0.4734 0.022 Uiso 1 1 calc R . .
C40 C 0.0178(5) -0.2737(5) 0.4202(5) 0.0237(10) Uani 1 1 d . . .
H40A H 0.0675 -0.3401 0.4301 0.028 Uiso 1 1 calc R . .
H40B H -0.0274 -0.3050 0.3234 0.028 Uiso 1 1 calc R . .
C41 C -0.0880(5) -0.2650(5) 0.4838(5) 0.0247(10) Uani 1 1 d . . .
H41A H -0.0422 -0.2352 0.5802 0.030 Uiso 1 1 calc R . .
H41B H -0.1353 -0.1963 0.4761 0.030 Uiso 1 1 calc R . .
C42 C -0.1911(5) -0.4034(6) 0.4148(6) 0.0309(13) Uani 1 1 d . . .
H42A H -0.2560 -0.3942 0.4573 0.046 Uiso 1 1 calc R . .
H42B H -0.1447 -0.4713 0.4238 0.046 Uiso 1 1 calc R . .
H42C H -0.2377 -0.4324 0.3197 0.046 Uiso 1 1 calc R . .
N1 N 0.5620(4) 0.0725(4) 0.0596(4) 0.0183(9) Uani 1 1 d U . .
N2 N 0.6742(5) 0.0145(4) 0.2386(4) 0.0221(10) Uani 1 1 d . . .
N3 N 0.9896(4) 0.3806(5) 0.1663(4) 0.0329(11) Uani 1 1 d . . .
N4 N 1.1129(4) 0.3409(4) 0.4076(4) 0.0251(9) Uani 1 1 d . . .
N5 N 0.2777(4) 0.4292(4) -0.0776(4) 0.0203(8) Uani 1 1 d . . .
N6 N 0.2374(4) -0.1255(4) 0.4472(4) 0.0182(8) Uani 1 1 d . . .
Ni1 Ni 0.50061(5) -0.04187(5) 0.11235(5) 0.01878(16) Uani 1 1 d U . .
O1 O 0.3302(4) -0.0832(4) -0.0243(4) 0.0247(9) Uani 1 1 d . . .
O2 O 0.4920(3) 0.1434(3) -0.1030(3) 0.0238(8) Uani 1 1 d U . .
O3 O 0.2302(3) -0.0164(4) -0.1768(3) 0.0270(9) Uani 1 1 d . . .
O4 O 0.4629(3) -0.1558(4) 0.1857(4) 0.0213(8) Uani 1 1 d . . .
O5 O 0.8142(3) -0.0312(4) 0.4003(4) 0.0295(9) Uani 1 1 d . . .
O6 O 0.5716(4) -0.2187(4) 0.3379(4) 0.0294(9) Uani 1 1 d . . .
O7 O 0.9332(4) 0.4439(4) 0.1135(4) 0.0420(10) Uani 1 1 d . . .
O8 O 1.1098(4) 0.3767(6) 0.1876(4) 0.0635(15) Uani 1 1 d . . .
O9 O 1.1508(3) 0.4643(3) 0.4494(3) 0.0326(8) Uani 1 1 d . . .
O10 O 1.1808(4) 0.2742(4) 0.4502(4) 0.0432(11) Uani 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
O2 C1 N1 127.7(5) . . ?
O2 C1 C2 123.8(5) . . ?
N1 C1 C2 108.4(4) . . ?
O3 C2 O1 126.3(5) . . ?
O3 C2 C1 119.1(5) . . ?
O1 C2 C1 114.6(4) . . ?
O5 C3 N2 126.8(5) . . ?
O5 C3 C4 124.3(5) . . ?
N2 C3 C4 108.9(4) . . ?
O6 C4 O4 124.5(5) . . ?
O6 C4 C3 120.4(5) . . ?
O4 C4 C3 115.1(4) . . ?
C6 C5 N1 128.5(5) . . ?
C6 C5 C10 120.7(4) . . ?
N1 C5 C10 110.8(4) . . ?
C5 C6 C7 118.5(5) . . ?
C6 C7 C8 120.9(5) . . ?
C6 C7 N3 116.2(5) . . ?
C8 C7 N3 122.4(5) . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 N4 115.3(5) . . ?
C7 C8 N4 122.5(5) . . ?
C8 C9 C10 117.9(5) . . ?
N2 C10 C5 113.5(4) . . ?
N2 C10 C9 126.6(5) . . ?
C5 C10 C9 119.9(5) . . ?
C12 C11 N5 114.7(4) . . ?
C11 C12 C13 109.9(4) . . ?
C12 C13 C14 110.3(4) . . ?
N5 C15 C16 116.2(3) . . ?
C17 C16 C15 111.2(4) . . ?
C18 C17 C16 113.3(5) . . ?
C20 C19 N5 116.4(4) . . ?
C19 C20 C21 110.9(4) . . ?
C22 C21 C20 112.6(4) . . ?
C24 C23 N5 116.0(3) . . ?
C23 C24 C25 109.0(4) . . ?
C26 C25 C24 112.4(4) . . ?
N6 C27 C28 117.5(4) . . ?
C27 C28 C29 109.6(4) . . ?
C28 C29 C30 113.5(4) . . ?
N6 C31 C32 115.9(3) . . ?
C31 C32 C33 110.0(4) . . ?
C34 C33 C32 112.3(4) . . ?
C36 C35 N6 116.8(4) . . ?
C37 C36 C35 110.2(4) . . ?
C36 C37 C38 112.6(5) . . ?
C40 C39 N6 116.4(3) . . ?
C39 C40 C41 109.7(4) . . ?
C42 C41 C40 111.7(4) . . ?
C1 N1 C5 127.6(5) . . ?
C1 N1 Ni1 116.8(3) . . ?
C5 N1 Ni1 115.6(4) . . ?
C3 N2 C10 128.5(5) . . ?
C3 N2 Ni1 116.9(4) . . ?
C10 N2 Ni1 114.4(4) . . ?
O7 N3 O8 123.8(5) . . ?
O7 N3 C7 119.2(4) . . ?
O8 N3 C7 116.9(5) . . ?
O9 N4 O10 124.5(4) . . ?
O9 N4 C8 118.0(4) . . ?
O10 N4 C8 117.4(4) . . ?
C15 N5 C19 112.2(4) . . ?
C15 N5 C23 106.1(3) . . ?
C19 N5 C23 110.2(4) . . ?
C15 N5 C11 111.4(4) . . ?
C19 N5 C11 106.0(3) . . ?
C23 N5 C11 111.0(3) . . ?
C27 N6 C31 111.2(4) . . ?
C27 N6 C35 105.5(3) . . ?
C31 N6 C35 110.9(3) . . ?
C27 N6 C39 111.5(3) . . ?
C31 N6 C39 106.3(3) . . ?
C35 N6 C39 111.6(4) . . ?
N1 Ni1 N2 85.7(2) . . ?
N1 Ni1 O1 86.64(18) . . ?
N2 Ni1 O1 172.3(2) . . ?
N1 Ni1 O4 171.56(18) . . ?
N2 Ni1 O4 85.89(19) . . ?
O1 Ni1 O4 101.78(16) . . ?
C2 O1 Ni1 113.3(3) . . ?
C4 O4 Ni1 113.0(3) . . ?
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
C1 O2 1.228(6) . ?
C1 N1 1.357(7) . ?
C1 C2 1.548(7) . ?
C2 O3 1.226(6) . ?
C2 O1 1.289(7) . ?
C3 O5 1.226(6) . ?
C3 N2 1.357(7) . ?
C3 C4 1.541(8) . ?
C4 O6 1.224(7) . ?
C4 O4 1.302(6) . ?
C5 C6 1.386(7) . ?
C5 N1 1.399(6) . ?
C5 C10 1.419(7) . ?
C6 C7 1.391(7) . ?
C7 C8 1.396(8) . ?
C7 N3 1.445(7) . ?
C8 C9 1.370(7) . ?
C8 N4 1.484(6) . ?
C9 C10 1.421(6) . ?
C10 N2 1.371(7) . ?
C11 C12 1.503(6) . ?
C11 N5 1.531(6) . ?
C12 C13 1.519(7) . ?
C13 C14 1.538(8) . ?
C15 N5 1.517(6) . ?
C15 C16 1.526(7) . ?
C16 C17 1.523(7) . ?
C17 C18 1.521(7) . ?
C19 C20 1.514(7) . ?
C19 N5 1.529(6) . ?
C20 C21 1.522(6) . ?
C21 C22 1.506(8) . ?
C23 C24 1.514(7) . ?
C23 N5 1.530(6) . ?
C24 C25 1.537(6) . ?
C25 C26 1.513(7) . ?
C27 N6 1.512(6) . ?
C27 C28 1.514(7) . ?
C28 C29 1.522(6) . ?
C29 C30 1.527(7) . ?
C31 N6 1.513(6) . ?
C31 C32 1.515(7) . ?
C32 C33 1.528(6) . ?
C33 C34 1.515(7) . ?
C35 C36 1.513(7) . ?
C35 N6 1.518(6) . ?
C36 C37 1.512(7) . ?
C37 C38 1.523(8) . ?
C39 C40 1.518(7) . ?
C39 N6 1.533(6) . ?
C40 C41 1.523(7) . ?
C41 C42 1.517(7) . ?
N1 Ni1 1.797(5) . ?
N2 Ni1 1.822(5) . ?
N3 O7 1.210(6) . ?
N3 O8 1.236(6) . ?
N4 O9 1.215(5) . ?
N4 O10 1.231(6) . ?
Ni1 O1 1.874(4) . ?
Ni1 O4 1.897(4) . ?
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
O2 C1 C2 O3 -4.3(7) . . . . ?
N1 C1 C2 O3 174.5(4) . . . . ?
O2 C1 C2 O1 175.5(4) . . . . ?
N1 C1 C2 O1 -5.8(6) . . . . ?
O5 C3 C4 O6 1.8(7) . . . . ?
N2 C3 C4 O6 -179.2(4) . . . . ?
O5 C3 C4 O4 -179.0(4) . . . . ?
N2 C3 C4 O4 0.0(6) . . . . ?
N1 C5 C6 C7 178.3(4) . . . . ?
C10 C5 C6 C7 -0.5(6) . . . . ?
C5 C6 C7 C8 -0.4(7) . . . . ?
C5 C6 C7 N3 172.6(4) . . . . ?
C6 C7 C8 C9 0.4(7) . . . . ?
N3 C7 C8 C9 -172.2(4) . . . . ?
C6 C7 C8 N4 -172.8(4) . . . . ?
N3 C7 C8 N4 14.6(7) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
N4 C8 C9 C10 174.2(4) . . . . ?
C6 C5 C10 N2 -179.2(4) . . . . ?
N1 C5 C10 N2 1.7(5) . . . . ?
C6 C5 C10 C9 1.4(6) . . . . ?
N1 C5 C10 C9 -177.6(4) . . . . ?
C8 C9 C10 N2 179.3(4) . . . . ?
C8 C9 C10 C5 -1.4(6) . . . . ?
N5 C11 C12 C13 176.3(4) . . . . ?
C11 C12 C13 C14 -178.4(5) . . . . ?
N5 C15 C16 C17 167.8(4) . . . . ?
C15 C16 C17 C18 -73.0(5) . . . . ?
N5 C19 C20 C21 176.0(4) . . . . ?
C19 C20 C21 C22 171.9(4) . . . . ?
N5 C23 C24 C25 172.5(4) . . . . ?
C23 C24 C25 C26 175.8(4) . . . . ?
N6 C27 C28 C29 170.3(4) . . . . ?
C27 C28 C29 C30 -177.3(4) . . . . ?
N6 C31 C32 C33 -179.2(4) . . . . ?
C31 C32 C33 C34 178.9(5) . . . . ?
N6 C35 C36 C37 -171.2(4) . . . . ?
C35 C36 C37 C38 172.4(5) . . . . ?
N6 C39 C40 C41 174.6(4) . . . . ?
C39 C40 C41 C42 178.6(4) . . . . ?
O2 C1 N1 C5 0.7(8) . . . . ?
C2 C1 N1 C5 -178.0(4) . . . . ?
O2 C1 N1 Ni1 -177.0(4) . . . . ?
C2 C1 N1 Ni1 4.3(5) . . . . ?
C6 C5 N1 C1 2.0(7) . . . . ?
C10 C5 N1 C1 -179.1(4) . . . . ?
C6 C5 N1 Ni1 179.7(4) . . . . ?
C10 C5 N1 Ni1 -1.4(5) . . . . ?
O5 C3 N2 C10 0.8(8) . . . . ?
C4 C3 N2 C10 -178.2(4) . . . . ?
O5 C3 N2 Ni1 175.6(4) . . . . ?
C4 C3 N2 Ni1 -3.4(5) . . . . ?
C5 C10 N2 C3 173.5(4) . . . . ?
C9 C10 N2 C3 -7.2(8) . . . . ?
C5 C10 N2 Ni1 -1.4(5) . . . . ?
C9 C10 N2 Ni1 177.9(4) . . . . ?
C6 C7 N3 O7 32.5(6) . . . . ?
C8 C7 N3 O7 -154.5(5) . . . . ?
C6 C7 N3 O8 -143.9(5) . . . . ?
C8 C7 N3 O8 29.0(7) . . . . ?
C9 C8 N4 O9 -136.8(4) . . . . ?
C7 C8 N4 O9 36.9(6) . . . . ?
C9 C8 N4 O10 39.9(6) . . . . ?
C7 C8 N4 O10 -146.4(5) . . . . ?
C16 C15 N5 C19 -63.9(5) . . . . ?
C16 C15 N5 C23 175.6(4) . . . . ?
C16 C15 N5 C11 54.7(5) . . . . ?
C20 C19 N5 C15 -62.4(5) . . . . ?
C20 C19 N5 C23 55.6(5) . . . . ?
C20 C19 N5 C11 175.8(4) . . . . ?
C24 C23 N5 C15 -180.0(4) . . . . ?
C24 C23 N5 C19 58.3(5) . . . . ?
C24 C23 N5 C11 -58.8(5) . . . . ?
C12 C11 N5 C15 64.0(5) . . . . ?
C12 C11 N5 C19 -173.7(4) . . . . ?
C12 C11 N5 C23 -54.0(5) . . . . ?
C28 C27 N6 C31 -55.9(5) . . . . ?
C28 C27 N6 C35 -176.1(4) . . . . ?
C28 C27 N6 C39 62.6(5) . . . . ?
C32 C31 N6 C27 -57.2(5) . . . . ?
C32 C31 N6 C35 59.8(5) . . . . ?
C32 C31 N6 C39 -178.8(4) . . . . ?
C36 C35 N6 C27 176.1(4) . . . . ?
C36 C35 N6 C31 55.7(5) . . . . ?
C36 C35 N6 C39 -62.6(5) . . . . ?
C40 C39 N6 C27 60.7(5) . . . . ?
C40 C39 N6 C31 -178.0(4) . . . . ?
C40 C39 N6 C35 -57.0(5) . . . . ?
C1 N1 Ni1 N2 178.5(4) . . . . ?
C5 N1 Ni1 N2 0.5(3) . . . . ?
C1 N1 Ni1 O1 -1.8(3) . . . . ?
C5 N1 Ni1 O1 -179.8(3) . . . . ?
C1 N1 Ni1 O4 173.6(11) . . . . ?
C5 N1 Ni1 O4 -4.3(15) . . . . ?
C3 N2 Ni1 N1 -175.0(4) . . . . ?
C10 N2 Ni1 N1 0.5(3) . . . . ?
C3 N2 Ni1 O1 -177.5(13) . . . . ?
C10 N2 Ni1 O1 -1.9(17) . . . . ?
C3 N2 Ni1 O4 4.3(4) . . . . ?
C10 N2 Ni1 O4 179.8(3) . . . . ?
O3 C2 O1 Ni1 -175.7(4) . . . . ?
C1 C2 O1 Ni1 4.6(5) . . . . ?
N1 Ni1 O1 C2 -1.9(4) . . . . ?
N2 Ni1 O1 C2 0.6(16) . . . . ?
O4 Ni1 O1 C2 178.8(3) . . . . ?
O6 C4 O4 Ni1 -177.7(4) . . . . ?
C3 C4 O4 Ni1 3.1(5) . . . . ?
N1 Ni1 O4 C4 0.8(14) . . . . ?
N2 Ni1 O4 C4 -4.0(3) . . . . ?
O1 Ni1 O4 C4 176.2(3) . . . . ?
