#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:44:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179153 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/14/4311405.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_4311405
loop_
_publ_author_name
'Gregory B. Less'
'Jeff W. Kampf'
'Paul G. Rasmussen'
_publ_section_title
;
 4-Cyanoimidazolate: A New Pseudo-Cyanide?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4897
_journal_page_last               4902
_journal_paper_doi               10.1021/ic049434b
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C88 H160 N22 Ni O2'
_chemical_formula_weight         1617.09
_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                 115.863(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9380(18)
_cell_length_b                   21.368(3)
_cell_length_c                   16.926(2)
_cell_measurement_reflns_used    7826
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.13
_cell_volume                     4861.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50879
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9052
_exptl_absorpt_correction_T_min  0.8877
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         9911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0851P)²+8.9060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                7697
_reflns_number_total             9911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049434bsi20040430_014634.cif
_cod_data_source_block           gl71a
_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_cell_volume        4861.4(10)
_cod_database_code               4311405
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 0.0000 0.5000 0.5000 0.02412(13) Uani 1 2 d S . .
O1 O -0.2895(3) 0.61626(16) 0.7065(2) 0.0702(9) Uani 1 1 d . . .
H1A H -0.251(4) 0.600(3) 0.689(4) 0.093(19) Uiso 1 1 d . . .
H1B H -0.279(3) 0.656(2) 0.717(3) 0.065(14) Uiso 1 1 d . . .
N1 N -0.03632(17) 0.59304(11) 0.45522(15) 0.0278(5) Uani 1 1 d . . .
N2 N -0.0189(2) 0.69829(12) 0.44793(19) 0.0398(6) Uani 1 1 d . . .
N3 N -0.2422(3) 0.75889(19) 0.2883(3) 0.0774(12) Uani 1 1 d . . .
N4 N 0.13250(17) 0.53182(11) 0.60543(16) 0.0283(5) Uani 1 1 d . . .
N5 N 0.28945(19) 0.56950(14) 0.68069(18) 0.0397(6) Uani 1 1 d . . .
N6 N 0.3237(2) 0.60274(18) 0.8957(2) 0.0595(9) Uani 1 1 d . . .
N7 N -0.07647(17) 0.51021(11) 0.57913(15) 0.0275(5) Uani 1 1 d . . .
N8 N -0.1585(2) 0.55631(14) 0.64901(19) 0.0431(7) Uani 1 1 d . . .
N9 N -0.1605(3) 0.45161(15) 0.8083(3) 0.0640(9) Uani 1 1 d . . .
C1 C -0.1229(2) 0.61611(15) 0.3925(2) 0.0337(7) Uani 1 1 d . . .
H1 H -0.1805 0.5924 0.3577 0.040 Uiso 1 1 calc R . .
C2 C -0.1124(2) 0.67993(15) 0.3880(2) 0.0362(7) Uani 1 1 d . . .
C3 C 0.0218(2) 0.64424(14) 0.4851(2) 0.0307(6) Uani 1 1 d . . .
H3 H 0.0880 0.6418 0.5300 0.037 Uiso 1 1 calc R . .
C4 C -0.1843(3) 0.72386(18) 0.3333(3) 0.0505(9) Uani 1 1 d . . .
C5 C 0.1457(2) 0.54602(13) 0.68753(19) 0.0291(6) Uani 1 1 d . . .
H5 H 0.0976 0.5412 0.7096 0.035 Uiso 1 1 calc R . .
C6 C 0.2409(2) 0.56874(14) 0.7338(2) 0.0313(6) Uani 1 1 d . . .
C7 C 0.2207(2) 0.54660(16) 0.6053(2) 0.0356(7) Uani 1 1 d . . .
H7 H 0.2326 0.5411 0.5550 0.043 Uiso 1 1 calc R . .
C8 C 0.2876(2) 0.58768(16) 0.8236(2) 0.0394(8) Uani 1 1 d . . .
C9 C -0.0783(2) 0.46964(14) 0.6400(2) 0.0300(6) Uani 1 1 d . . .
H9 H -0.0497 0.4290 0.6514 0.036 Uiso 1 1 calc R . .
C10 C -0.1286(2) 0.49726(15) 0.6824(2) 0.0340(6) Uani 1 1 d . . .
C11 C -0.1252(2) 0.56060(15) 0.5878(2) 0.0364(7) Uani 1 1 d . . .
H11 H -0.1354 0.5969 0.5525 0.044 Uiso 1 1 calc R . .
C12 C -0.1466(3) 0.47263(16) 0.7519(3) 0.0447(8) Uani 1 1 d . . .
N10 N -0.07630(18) 0.25367(11) 0.25220(16) 0.0297(5) Uani 1 1 d . . .
C13 C -0.1301(2) 0.26127(14) 0.3100(2) 0.0324(6) Uani 1 1 d . . .
H13A H -0.0866 0.2853 0.3629 0.039 Uiso 1 1 calc R . .
H13B H -0.1907 0.2866 0.2776 0.039 Uiso 1 1 calc R . .
C14 C -0.1602(2) 0.20100(15) 0.3395(2) 0.0374(7) Uani 1 1 d . . .
H14A H -0.1010 0.1742 0.3701 0.045 Uiso 1 1 calc R . .
H14B H -0.2084 0.1779 0.2877 0.045 Uiso 1 1 calc R . .
C15 C -0.2072(2) 0.21633(16) 0.4011(2) 0.0383(7) Uani 1 1 d . . .
H15A H -0.1555 0.2326 0.4572 0.046 Uiso 1 1 calc R . .
H15B H -0.2581 0.2494 0.3744 0.046 Uiso 1 1 calc R . .
C16 C -0.2552(3) 0.15877(18) 0.4188(2) 0.0467(8) Uani 1 1 d . . .
H16A H -0.3109 0.1452 0.3642 0.070 Uiso 1 1 calc R . .
H16B H -0.2797 0.1689 0.4624 0.070 Uiso 1 1 calc R . .
H16C H -0.2060 0.1251 0.4413 0.070 Uiso 1 1 calc R . .
C17 C 0.0274(2) 0.22682(14) 0.3037(2) 0.0352(7) Uani 1 1 d . . .
H17A H 0.0211 0.1868 0.3303 0.042 Uiso 1 1 calc R . .
H17B H 0.0554 0.2171 0.2618 0.042 Uiso 1 1 calc R . .
C18 C 0.1009(2) 0.26769(17) 0.3756(2) 0.0425(8) Uani 1 1 d . . .
H18A H 0.0755 0.2766 0.4197 0.051 Uiso 1 1 calc R . .
H18B H 0.1086 0.3080 0.3504 0.051 Uiso 1 1 calc R . .
C19 C 0.2014(3) 0.2350(2) 0.4200(3) 0.0592(11) Uani 1 1 d . . .
H19A H 0.1946 0.1974 0.4512 0.071 Uiso 1 1 calc R . .
H19B H 0.2216 0.2208 0.3744 0.071 Uiso 1 1 calc R . .
C20 C 0.2809(3) 0.2761(2) 0.4836(3) 0.0699(13) Uani 1 1 d . . .
H20A H 0.2889 0.3130 0.4529 0.105 Uiso 1 1 calc R . .
H20B H 0.3437 0.2529 0.5099 0.105 Uiso 1 1 calc R . .
H20C H 0.2622 0.2894 0.5298 0.105 Uiso 1 1 calc R . .
C21 C -0.0722(2) 0.31878(14) 0.2187(2) 0.0327(6) Uani 1 1 d . . .
H21A H -0.0428 0.3472 0.2699 0.039 Uiso 1 1 calc R . .
H21B H -0.1413 0.3330 0.1826 0.039 Uiso 1 1 calc R . .
C22 C -0.0143(2) 0.32627(15) 0.1646(2) 0.0357(7) Uani 1 1 d . . .
H22A H -0.0391 0.2962 0.1151 0.043 Uiso 1 1 calc R . .
H22B H 0.0571 0.3175 0.2015 0.043 Uiso 1 1 calc R . .
C23 C -0.0268(3) 0.39273(16) 0.1296(2) 0.0437(8) Uani 1 1 d . . .
H23A H -0.0984 0.4012 0.0934 0.052 Uiso 1 1 calc R . .
H23B H -0.0025 0.4224 0.1796 0.052 Uiso 1 1 calc R . .
C24 C 0.0294(3) 0.4036(2) 0.0748(3) 0.0576(10) Uani 1 1 d . . .
H24A H 0.1008 0.3977 0.1114 0.086 Uiso 1 1 calc R . .
H24B H 0.0173 0.4464 0.0516 0.086 Uiso 1 1 calc R . .
H24C H 0.0065 0.3738 0.0259 0.086 Uiso 1 1 calc R . .
C25 C -0.1303(2) 0.20827(14) 0.1770(2) 0.0340(7) Uani 1 1 d . . .
H25A H -0.0925 0.2054 0.1415 0.041 Uiso 1 1 calc R . .
H25B H -0.1289 0.1663 0.2024 0.041 Uiso 1 1 calc R . .
C26 C -0.2368(3) 0.22367(16) 0.1162(2) 0.0406(8) Uani 1 1 d . . .
H26A H -0.2395 0.2634 0.0852 0.049 Uiso 1 1 calc R . .
H26B H -0.2755 0.2291 0.1506 0.049 Uiso 1 1 calc R . .
C27 C -0.2816(3) 0.17133(18) 0.0501(3) 0.0527(9) Uani 1 1 d . . .
H27A H -0.2406 0.1651 0.0179 0.063 Uiso 1 1 calc R . .
H27B H -0.2795 0.1321 0.0819 0.063 Uiso 1 1 calc R . .
C28 C -0.3879(4) 0.1841(2) -0.0153(3) 0.0724(14) Uani 1 1 d . . .
H28A H -0.4291 0.1901 0.0160 0.109 Uiso 1 1 calc R . .
H28B H -0.4133 0.1485 -0.0555 0.109 Uiso 1 1 calc R . .
H28C H -0.3902 0.2219 -0.0489 0.109 Uiso 1 1 calc R . .
N11 N 0.58012(19) 0.53588(11) 0.8092(2) 0.0544(12) Uani 1 1 d . . .
C29 C 0.6853(2) 0.53649(17) 0.8796(2) 0.0368(7) Uani 1 1 d . . .
H29A H 0.7221 0.5682 0.8626 0.044 Uiso 1 1 calc R . .
H29B H 0.7150 0.4953 0.8781 0.044 Uiso 1 1 calc R . .
C30 C 0.7066(2) 0.54929(18) 0.9748(2) 0.0421(8) Uani 1 1 d . . .
H30A H 0.6762 0.5896 0.9788 0.051 Uiso 1 1 calc R . .
H30B H 0.6769 0.5158 0.9963 0.051 Uiso 1 1 calc R . .
C31 C 0.8176(3) 0.5517(2) 1.0309(2) 0.0499(9) Uani 1 1 d . . .
H31A H 0.8455 0.5879 1.0127 0.060 Uiso 1 1 calc R . .
H31B H 0.8482 0.5133 1.0209 0.060 Uiso 1 1 calc R . .
C32 C 0.8446(4) 0.5573(2) 1.1282(3) 0.0740(15) Uani 1 1 d . . .
H32A H 0.8215 0.5977 1.1396 0.111 Uiso 1 1 calc R . .
H32B H 0.9170 0.5544 1.1621 0.111 Uiso 1 1 calc R . .
H32C H 0.8129 0.5233 1.1457 0.111 Uiso 1 1 calc R . .
C33 C 0.5820(4) 0.4978(2) 0.7344(3) 0.0585(11) Uani 1 1 d . . .
H33A H 0.6292 0.5182 0.7159 0.070 Uiso 1 1 calc R . .
H33B H 0.6099 0.4561 0.7581 0.070 Uiso 1 1 calc R . .
C34 C 0.4871(4) 0.4875(2) 0.6542(4) 0.0740(14) Uani 1 1 d . . .
H34A H 0.4633 0.5274 0.6221 0.089 Uiso 1 1 calc R . .
H34B H 0.4354 0.4714 0.6706 0.089 Uiso 1 1 calc R . .
C35 C 0.5072(3) 0.4403(2) 0.5967(3) 0.0867(17) Uani 1 1 d . . .
H35A H 0.5324 0.4005 0.6286 0.104 Uiso 1 1 calc R . .
H35B H 0.5565 0.4569 0.5775 0.104 Uiso 1 1 calc R . .
C36 C 0.4067(3) 0.4309(3) 0.5186(4) 0.118(2) Uani 1 1 d . . .
H36A H 0.3593 0.4141 0.5390 0.177 Uiso 1 1 calc R . .
H36B H 0.4137 0.4013 0.4774 0.177 Uiso 1 1 calc R . .
H36C H 0.3823 0.4710 0.4891 0.177 Uiso 1 1 calc R . .
C37 C 0.5074(3) 0.50774(11) 0.8399(3) 0.0615(11) Uani 1 1 d . . .
H37A H 0.4392 0.5131 0.7926 0.074 Uiso 1 1 calc R . .
H37B H 0.5116 0.5319 0.8913 0.074 Uiso 1 1 calc R . .
C38 C 0.52281(19) 0.43895(13) 0.8650(3) 0.0620(12) Uani 1 1 d . . .
H38A H 0.5909 0.4325 0.9120 0.074 Uiso 1 1 calc R . .
H38B H 0.5154 0.4137 0.8135 0.074 Uiso 1 1 calc R . .
C39 C 0.4471(3) 0.4177(3) 0.8970(4) 0.0767(14) Uani 1 1 d . . .
H39A H 0.4601 0.4396 0.9525 0.092 Uiso 1 1 calc R . .
H39B H 0.3796 0.4296 0.8530 0.092 Uiso 1 1 calc R . .
C40 C 0.4503(4) 0.3491(2) 0.9118(4) 0.0811(15) Uani 1 1 d . . .
H40A H 0.4421 0.3272 0.8582 0.122 Uiso 1 1 calc R . .
H40B H 0.3964 0.3370 0.9270 0.122 Uiso 1 1 calc R . .
H40C H 0.5144 0.3377 0.9600 0.122 Uiso 1 1 calc R . .
C41 C 0.5406(3) 0.59848(11) 0.7650(2) 0.0671(12) Uani 1 1 d . . .
H41A H 0.5798 0.6113 0.7333 0.081 Uiso 1 1 calc R . .
H41B H 0.4709 0.5925 0.7207 0.081 Uiso 1 1 calc R . .
C42 C 0.5428(2) 0.65160(13) 0.8254(2) 0.0546(10) Uani 1 1 d . . .
H42A H 0.6121 0.6660 0.8601 0.065 Uiso 1 1 calc R . .
H42B H 0.5163 0.6371 0.8666 0.065 Uiso 1 1 calc R . .
C43 C 0.4795(5) 0.70496(19) 0.7694(3) 0.118(3) Uani 1 1 d . . .
H43A H 0.5027 0.7158 0.7246 0.142 Uiso 1 1 calc R . .
H43B H 0.4097 0.6905 0.7383 0.142 Uiso 1 1 calc R . .
C44 C 0.4826(11) 0.7633(4) 0.8218(6) 0.290(11) Uani 1 1 d . . .
H44A H 0.5483 0.7829 0.8429 0.436 Uiso 1 1 calc R . .
H44B H 0.4698 0.7519 0.8720 0.436 Uiso 1 1 calc R . .
H44C H 0.4316 0.7929 0.7842 0.436 Uiso 1 1 calc R . .
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
N1 Ni1 N1 180.0 3_566 . ?
N1 Ni1 N7 90.29(9) 3_566 3_566 ?
N1 Ni1 N7 89.72(9) . 3_566 ?
N1 Ni1 N7 89.71(9) 3_566 . ?
N1 Ni1 N7 90.28(9) . . ?
N7 Ni1 N7 180.0 3_566 . ?
N1 Ni1 N4 89.97(9) 3_566 3_566 ?
N1 Ni1 N4 90.03(9) . 3_566 ?
N7 Ni1 N4 89.87(9) 3_566 3_566 ?
N7 Ni1 N4 90.13(9) . 3_566 ?
N1 Ni1 N4 90.03(9) 3_566 . ?
N1 Ni1 N4 89.97(9) . . ?
N7 Ni1 N4 90.13(9) 3_566 . ?
N7 Ni1 N4 89.87(9) . . ?
N4 Ni1 N4 180.0 3_566 . ?
C3 N1 C1 103.6(2) . . ?
C3 N1 Ni1 127.3(2) . . ?
C1 N1 Ni1 129.1(2) . . ?
C3 N2 C2 102.0(3) . . ?
C5 N4 C7 104.1(2) . . ?
C5 N4 Ni1 127.05(19) . . ?
C7 N4 Ni1 128.7(2) . . ?
C7 N5 C6 102.4(3) . . ?
C11 N7 C9 103.8(2) . . ?
C11 N7 Ni1 128.3(2) . . ?
C9 N7 Ni1 127.59(19) . . ?
C11 N8 C10 102.7(3) . . ?
N1 C1 C2 108.0(3) . . ?
N2 C2 C1 110.2(3) . . ?
N2 C2 C4 121.8(3) . . ?
C1 C2 C4 128.1(3) . . ?
N2 C3 N1 116.1(3) . . ?
N3 C4 C2 179.2(5) . . ?
N4 C5 C6 108.4(3) . . ?
C5 C6 N5 109.8(3) . . ?
C5 C6 C8 127.5(3) . . ?
N5 C6 C8 122.6(3) . . ?
N5 C7 N4 115.3(3) . . ?
N6 C8 C6 178.9(4) . . ?
N7 C9 C10 108.6(3) . . ?
N8 C10 C9 109.3(3) . . ?
N8 C10 C12 122.5(3) . . ?
C9 C10 C12 128.1(3) . . ?
N8 C11 N7 115.6(3) . . ?
N9 C12 C10 178.8(4) . . ?
C21 N10 C17 111.4(2) . . ?
C21 N10 C13 105.2(2) . . ?
C17 N10 C13 111.3(2) . . ?
C21 N10 C25 111.5(2) . . ?
C17 N10 C25 106.0(2) . . ?
C13 N10 C25 111.7(2) . . ?
C14 C13 N10 115.9(2) . . ?
C13 C14 C15 109.5(3) . . ?
C16 C15 C14 111.1(3) . . ?
C18 C17 N10 116.4(3) . . ?
C17 C18 C19 110.2(3) . . ?
C20 C19 C18 112.8(4) . . ?
N10 C21 C22 116.7(2) . . ?
C21 C22 C23 109.1(3) . . ?
C24 C23 C22 112.0(3) . . ?
C26 C25 N10 116.7(3) . . ?
C25 C26 C27 109.8(3) . . ?
C28 C27 C26 113.1(4) . . ?
C29 N11 C33 105.9(3) . . ?
C29 N11 C37 112.9(3) . . ?
C33 N11 C37 110.5(3) . . ?
C29 N11 C41 115.5(3) . . ?
C33 N11 C41 102.0(3) . . ?
C37 N11 C41 109.5(3) . . ?
N11 C29 C30 120.2(3) . . ?
C31 C30 C29 109.6(3) . . ?
C30 C31 C32 112.6(4) . . ?
C34 C33 N11 118.9(4) . . ?
C33 C34 C35 107.8(4) . . ?
C34 C35 C36 104.5(4) . . ?
N11 C37 C38 115.8(2) . . ?
C37 C38 C39 110.0(3) . . ?
C40 C39 C38 112.3(4) . . ?
C42 C41 N11 115.9(3) . . ?
C41 C42 C43 108.5(3) . . ?
C44 C43 C42 113.6(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
Ni1 N1 2.112(2) 3_566 ?
Ni1 N1 2.112(2) . ?
Ni1 N7 2.117(2) 3_566 ?
Ni1 N7 2.117(2) . ?
Ni1 N4 2.117(2) 3_566 ?
Ni1 N4 2.117(2) . ?
N1 C3 1.350(4) . ?
N1 C1 1.358(4) . ?
N2 C3 1.328(4) . ?
N2 C2 1.377(4) . ?
N3 C4 1.146(5) . ?
N4 C5 1.350(4) . ?
N4 C7 1.355(4) . ?
N5 C7 1.334(4) . ?
N5 C6 1.379(4) . ?
N6 C8 1.145(4) . ?
N7 C11 1.343(4) . ?
N7 C9 1.355(4) . ?
N8 C11 1.333(4) . ?
N8 C10 1.375(4) . ?
N9 C12 1.153(5) . ?
C1 C2 1.378(5) . ?
C2 C4 1.423(5) . ?
C5 C6 1.379(4) . ?
C6 C8 1.426(4) . ?
C9 C10 1.379(4) . ?
C10 C12 1.417(5) . ?
N10 C21 1.514(4) . ?
N10 C17 1.520(4) . ?
N10 C13 1.521(4) . ?
N10 C25 1.522(4) . ?
C13 C14 1.518(4) . ?
C14 C15 1.525(4) . ?
C15 C16 1.518(5) . ?
C17 C18 1.511(5) . ?
C18 C19 1.525(5) . ?
C19 C20 1.492(6) . ?
C21 C22 1.518(4) . ?
C22 C23 1.518(5) . ?
C23 C24 1.517(5) . ?
C25 C26 1.506(5) . ?
C26 C27 1.516(5) . ?
C27 C28 1.512(6) . ?
N11 C29 1.502(4) . ?
N11 C33 1.515(6) . ?
N11 C37 1.5188(10) . ?
N11 C41 1.5205(10) . ?
C29 C30 1.526(5) . ?
C30 C31 1.510(5) . ?
C31 C32 1.519(6) . ?
C33 C34 1.490(7) . ?
C34 C35 1.519(7) . ?
C35 C36 1.5195(10) . ?
C37 C38 1.5194(10) . ?
C38 C39 1.5208(10) . ?
C39 C40 1.486(7) . ?
C41 C42 1.5176(10) . ?
C42 C43 1.5197(10) . ?
C43 C44 1.5191(10) . ?
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
O1 H1A N8 0.83(6) 2.02(6) 2.842(4) 176(6) .
O1 H1B N3 0.86(5) 2.12(5) 2.947(5) 160(4) 4_576
