#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008654.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_7008654
loop_
_publ_author_name
'Wang, Lei'
'Zhu, Xun-Jin'
'Wong, Wai-Yeung'
'Guo, Jian-Ping'
'Wong, Wai-Kwok'
'Li, Zao-Ying'
_publ_section_title
;
 Dipyrrolylquinoxaline-bridged Schiff bases: a new class of fluorescent
 sensors for mercury(II).
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3235
_journal_page_last               3240
_journal_paper_doi               10.1039/b505676d
_journal_year                    2005
_chemical_formula_sum            'C22 H18 N6 Ni'
_chemical_formula_weight         425.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   13.9137(7)
_cell_length_b                   16.3936(9)
_cell_length_c                   24.5367(13)
_cell_measurement_temperature    293(2)
_cell_volume                     5596.7(5)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Smart CCD'
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28342
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9158
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                3960
_reflns_number_total             5459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505676d.txt
_cod_data_source_block           wy1056wm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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)2(1)2(1)
_cod_database_code               7008654
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.9524(4) 0.7902(3) 0.2837(2) 0.0518(15) Uani 1 1 d . . .
C2 C 0.9633(5) 0.8531(4) 0.3225(3) 0.082(2) Uani 1 1 d . . .
H2A H 1.0089 0.8938 0.3173 0.098 Uiso 1 1 calc R . .
C3 C 0.9064(5) 0.8532(5) 0.3674(3) 0.089(3) Uani 1 1 d . . .
H3A H 0.9127 0.8947 0.3930 0.107 Uiso 1 1 calc R . .
C4 C 0.8389(5) 0.7923(4) 0.3756(3) 0.0676(19) Uani 1 1 d . . .
H4A H 0.8019 0.7931 0.4071 0.081 Uiso 1 1 calc R . .
C5 C 0.8253(4) 0.7314(4) 0.3388(3) 0.0578(17) Uani 1 1 d . . .
H5A H 0.7783 0.6920 0.3446 0.069 Uiso 1 1 calc R . .
C6 C 0.8835(4) 0.7288(3) 0.2918(2) 0.0417(14) Uani 1 1 d . . .
C7 C 0.9293(4) 0.6656(3) 0.2111(2) 0.0383(13) Uani 1 1 d . . .
C8 C 0.9990(4) 0.7296(3) 0.2016(2) 0.0375(13) Uani 1 1 d . . .
C9 C 1.0642(4) 0.7423(3) 0.1556(2) 0.0351(13) Uani 1 1 d . . .
C10 C 1.1242(4) 0.8114(3) 0.1518(2) 0.0414(14) Uani 1 1 d . . .
H10A H 1.1263 0.8547 0.1763 0.050 Uiso 1 1 calc R . .
C11 C 1.1786(4) 0.8038(3) 0.1060(2) 0.0481(15) Uani 1 1 d . . .
H11A H 1.2245 0.8405 0.0934 0.058 Uiso 1 1 calc R . .
C12 C 1.1524(3) 0.7312(3) 0.0821(2) 0.0376(13) Uani 1 1 d . . .
C13 C 1.1827(4) 0.6884(4) 0.0365(3) 0.0517(16) Uani 1 1 d . . .
H13A H 1.2324 0.7081 0.0148 0.062 Uiso 1 1 calc R . .
C14 C 1.1815(5) 0.5727(4) -0.0211(3) 0.084(2) Uani 1 1 d . . .
H14A H 1.1481 0.5869 -0.0545 0.101 Uiso 1 1 calc R . .
H14B H 1.2486 0.5873 -0.0256 0.101 Uiso 1 1 calc R . .
C15 C 1.1741(5) 0.4842(4) -0.0123(3) 0.084(2) Uani 1 1 d . . .
H15A H 1.1773 0.4735 0.0265 0.100 Uiso 1 1 calc R . .
H15B H 1.2291 0.4580 -0.0291 0.100 Uiso 1 1 calc R . .
C16 C 1.0835(5) 0.4458(5) -0.0347(3) 0.093(3) Uani 1 1 d . . .
H16A H 1.0912 0.4373 -0.0736 0.112 Uiso 1 1 calc R . .
H16B H 1.0744 0.3929 -0.0178 0.112 Uiso 1 1 calc R . .
C17 C 0.9964(5) 0.4962(4) -0.0252(3) 0.078(2) Uani 1 1 d . . .
H17A H 0.9404 0.4680 -0.0393 0.094 Uiso 1 1 calc R . .
H17B H 1.0025 0.5476 -0.0445 0.094 Uiso 1 1 calc R . .
C18 C 0.9149(5) 0.4754(4) 0.0594(3) 0.0504(17) Uani 1 1 d . . .
H18A H 0.8815 0.4323 0.0436 0.060 Uiso 1 1 calc R . .
C19 C 0.8936(4) 0.5034(3) 0.1120(3) 0.0431(17) Uani 1 1 d . . .
C20 C 0.8262(4) 0.4824(3) 0.1511(3) 0.0510(17) Uani 1 1 d . . .
H20A H 0.7839 0.4385 0.1496 0.061 Uiso 1 1 calc R . .
C21 C 0.8332(4) 0.5386(3) 0.1925(3) 0.0493(16) Uani 1 1 d . . .
H21A H 0.7967 0.5401 0.2242 0.059 Uiso 1 1 calc R . .
C22 C 0.9077(3) 0.5941(3) 0.1773(2) 0.0352(12) Uani 1 1 d . . .
C23 C 0.9658(5) 0.2244(4) 0.9523(3) 0.0675(19) Uani 1 1 d . . .
C24 C 0.9771(6) 0.1645(5) 0.9929(4) 0.129(4) Uani 1 1 d . . .
H24A H 1.0308 0.1308 0.9921 0.155 Uiso 1 1 calc R . .
C25 C 0.9116(6) 0.1554(5) 1.0326(4) 0.115(3) Uani 1 1 d . . .
H25A H 0.9199 0.1138 1.0580 0.138 Uiso 1 1 calc R . .
C26 C 0.8322(6) 0.2057(4) 1.0371(3) 0.085(2) Uani 1 1 d . . .
H26A H 0.7895 0.2002 1.0660 0.102 Uiso 1 1 calc R . .
C27 C 0.8183(5) 0.2635(4) 0.9979(3) 0.0651(19) Uani 1 1 d . . .
H27A H 0.7642 0.2967 0.9997 0.078 Uiso 1 1 calc R . .
C28 C 0.8846(4) 0.2743(3) 0.9547(3) 0.0524(16) Uani 1 1 d . . .
C29 C 0.9346(4) 0.3425(3) 0.8766(2) 0.0374(13) Uani 1 1 d . . .
C30 C 1.0172(4) 0.2887(3) 0.8740(3) 0.0450(15) Uani 1 1 d . . .
C31 C 1.0936(4) 0.2857(3) 0.8331(2) 0.0448(14) Uani 1 1 d . . .
C32 C 1.1736(4) 0.2328(4) 0.8393(3) 0.0611(18) Uani 1 1 d . . .
H32A H 1.1859 0.1990 0.8689 0.073 Uiso 1 1 calc R . .
C33 C 1.2293(4) 0.2408(4) 0.7938(3) 0.069(2) Uani 1 1 d . . .
H33A H 1.2862 0.2132 0.7865 0.083 Uiso 1 1 calc R . .
C34 C 1.1854(4) 0.2975(4) 0.7608(3) 0.0547(16) Uani 1 1 d . . .
C35 C 1.2040(4) 0.3279(4) 0.7091(3) 0.0621(18) Uani 1 1 d . . .
H35A H 1.2555 0.3092 0.6884 0.075 Uiso 1 1 calc R . .
C36 C 1.1550(6) 0.4086(6) 0.6349(3) 0.111(3) Uani 1 1 d . . .
H36A H 1.0922 0.4069 0.6178 0.134 Uiso 1 1 calc R . .
H36B H 1.1961 0.3701 0.6160 0.134 Uiso 1 1 calc R . .
C37 C 1.1956(7) 0.4920(6) 0.6286(5) 0.139(5) Uani 1 1 d . . .
H37A H 1.2040 0.5029 0.5901 0.166 Uiso 1 1 calc R . .
H37B H 1.2588 0.4930 0.6454 0.166 Uiso 1 1 calc R . .
C38 C 1.1362(7) 0.5594(5) 0.6530(3) 0.123(4) Uani 1 1 d . . .
H38A H 1.1495 0.6097 0.6335 0.148 Uiso 1 1 calc R . .
H38B H 1.1554 0.5672 0.6906 0.148 Uiso 1 1 calc R . .
C39 C 1.0274(5) 0.5424(4) 0.6509(3) 0.082(2) Uani 1 1 d . . .
H39A H 0.9926 0.5932 0.6465 0.098 Uiso 1 1 calc R . .
H39B H 1.0127 0.5076 0.6200 0.098 Uiso 1 1 calc R . .
C40 C 0.9252(4) 0.5357(4) 0.7275(3) 0.0474(15) Uani 1 1 d . . .
H40A H 0.8932 0.5805 0.7130 0.057 Uiso 1 1 calc R . .
C41 C 0.8980(5) 0.5020(3) 0.7773(3) 0.0467(17) Uani 1 1 d . . .
C42 C 0.8266(4) 0.5208(4) 0.8145(3) 0.0508(17) Uani 1 1 d . . .
H42A H 0.7820 0.5629 0.8121 0.061 Uiso 1 1 calc R . .
C43 C 0.8350(4) 0.4650(4) 0.8555(2) 0.0508(16) Uani 1 1 d . . .
H43A H 0.7971 0.4625 0.8867 0.061 Uiso 1 1 calc R . .
C44 C 0.9110(3) 0.4120(3) 0.8424(2) 0.0397(13) Uani 1 1 d . . .
C45 C 1.0833(4) 0.8087(3) -0.1333(2) 0.0412(13) Uani 1 1 d . . .
C46 C 1.1271(4) 0.8190(4) -0.1849(2) 0.0481(15) Uani 1 1 d . . .
H46A H 1.1621 0.8660 -0.1925 0.058 Uiso 1 1 calc R . .
C47 C 1.1176(4) 0.7600(4) -0.2230(2) 0.0575(16) Uani 1 1 d . . .
H47A H 1.1471 0.7664 -0.2567 0.069 Uiso 1 1 calc R . .
C48 C 1.0637(5) 0.6889(4) -0.2123(3) 0.0657(19) Uani 1 1 d . . .
H48A H 1.0569 0.6492 -0.2391 0.079 Uiso 1 1 calc R . .
C49 C 1.0219(5) 0.6787(4) -0.1631(3) 0.0671(19) Uani 1 1 d . . .
H49A H 0.9872 0.6313 -0.1564 0.081 Uiso 1 1 calc R . .
C50 C 1.0297(4) 0.7380(3) -0.1216(3) 0.0483(15) Uani 1 1 d . . .
C51 C 0.9913(3) 0.7861(3) -0.0361(2) 0.0350(13) Uani 1 1 d . . .
C52 C 1.0533(4) 0.8563(3) -0.0458(2) 0.0344(12) Uani 1 1 d . . .
C53 C 1.0813(3) 0.9208(3) -0.0083(2) 0.0351(12) Uani 1 1 d . . .
C54 C 1.1593(4) 0.9731(3) -0.0198(3) 0.0463(15) Uani 1 1 d . . .
H54A H 1.1958 0.9732 -0.0515 0.056 Uiso 1 1 calc R . .
C55 C 1.1721(4) 1.0238(3) 0.0241(3) 0.0497(16) Uani 1 1 d . . .
H55A H 1.2177 1.0649 0.0275 0.060 Uiso 1 1 calc R . .
C56 C 1.1032(4) 1.0014(3) 0.0624(3) 0.0385(16) Uani 1 1 d . . .
C57 C 1.0790(4) 1.0274(3) 0.1150(2) 0.0440(15) Uani 1 1 d . . .
H57A H 1.1137 1.0677 0.1329 0.053 Uiso 1 1 calc R . .
C58 C 0.9851(5) 1.0090(4) 0.1953(3) 0.0599(19) Uani 1 1 d . . .
H58A H 1.0402 1.0357 0.2117 0.072 Uiso 1 1 calc R . .
H58B H 0.9748 0.9578 0.2143 0.072 Uiso 1 1 calc R . .
C59 C 0.8984(4) 1.0620(4) 0.2021(3) 0.069(2) Uani 1 1 d . . .
H59A H 0.9125 1.1157 0.1875 0.083 Uiso 1 1 calc R . .
H59B H 0.8852 1.0683 0.2407 0.083 Uiso 1 1 calc R . .
C60 C 0.8087(5) 1.0286(4) 0.1740(3) 0.076(2) Uani 1 1 d . . .
H60A H 0.7526 1.0568 0.1880 0.091 Uiso 1 1 calc R . .
H60B H 0.8129 1.0396 0.1353 0.091 Uiso 1 1 calc R . .
C61 C 0.7961(5) 0.9377(4) 0.1827(3) 0.071(2) Uani 1 1 d . . .
H61A H 0.8217 0.9231 0.2182 0.086 Uiso 1 1 calc R . .
H61B H 0.7280 0.9249 0.1827 0.086 Uiso 1 1 calc R . .
C62 C 0.8070(4) 0.8174(4) 0.1299(2) 0.0442(14) Uani 1 1 d . . .
H62A H 0.7581 0.7957 0.1513 0.053 Uiso 1 1 calc R . .
C63 C 0.8433(3) 0.7750(3) 0.0850(2) 0.0403(13) Uani 1 1 d . . .
C64 C 0.8227(4) 0.6992(3) 0.0613(2) 0.0413(14) Uani 1 1 d . . .
H64A H 0.7802 0.6599 0.0742 0.050 Uiso 1 1 calc R . .
C65 C 0.8781(4) 0.6950(3) 0.0154(2) 0.0387(14) Uani 1 1 d . . .
H65A H 0.8804 0.6514 -0.0089 0.046 Uiso 1 1 calc R . .
C66 C 0.9316(3) 0.7685(3) 0.0110(2) 0.0329(12) Uani 1 1 d . . .
N1 N 1.0082(3) 0.7894(3) 0.2381(2) 0.0503(13) Uani 1 1 d . . .
N2 N 0.8734(3) 0.6682(3) 0.25561(19) 0.0444(12) Uani 1 1 d . . .
N3 N 1.0818(3) 0.6929(2) 0.11218(17) 0.0348(11) Uani 1 1 d . . .
N4 N 1.1400(3) 0.6205(3) 0.0250(2) 0.0497(13) Uani 1 1 d . . .
N5 N 0.9830(4) 0.5124(3) 0.0340(2) 0.0503(14) Uani 1 1 d . . .
N6 N 0.9451(3) 0.5711(2) 0.12825(17) 0.0356(10) Uani 1 1 d . . .
N7 N 1.0288(4) 0.2313(3) 0.9115(2) 0.0701(16) Uani 1 1 d . . .
N8 N 0.8716(3) 0.3325(3) 0.91695(19) 0.0464(11) Uani 1 1 d . . .
N9 N 1.1028(3) 0.3268(3) 0.7848(2) 0.0461(12) Uani 1 1 d . . .
N10 N 1.1459(4) 0.3840(3) 0.6910(2) 0.0644(15) Uani 1 1 d . . .
N11 N 0.9973(4) 0.5020(3) 0.7018(2) 0.0558(16) Uani 1 1 d . . .
N12 N 0.9500(3) 0.4352(2) 0.79344(17) 0.0388(10) Uani 1 1 d . . .
N13 N 1.0946(3) 0.8663(2) -0.09452(17) 0.0388(10) Uani 1 1 d . . .
N14 N 0.9841(3) 0.7290(3) -0.0743(2) 0.0467(11) Uani 1 1 d . . .
N15 N 1.0463(3) 0.9388(2) 0.04289(17) 0.0376(10) Uani 1 1 d . . .
N16 N 1.0058(4) 0.9922(3) 0.1371(2) 0.0433(13) Uani 1 1 d . . .
N17 N 0.8443(3) 0.8879(3) 0.14064(18) 0.0483(12) Uani 1 1 d . . .
N18 N 0.9098(3) 0.8172(2) 0.05456(17) 0.0352(11) Uani 1 1 d . . .
Ni1 Ni 1.03708(4) 0.59971(4) 0.07533(3) 0.03954(18) Uani 1 1 d . . .
Ni2 Ni 1.04675(5) 0.41021(4) 0.74257(3) 0.0452(2) Uani 1 1 d . . .
Ni3 Ni 0.95073(4) 0.91022(4) 0.09247(3) 0.03778(18) 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 0.0000 '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 C1 C6 119.9(5) . . ?
N1 C1 C2 119.9(6) . . ?
C6 C1 C2 120.2(5) . . ?
C3 C2 C1 119.1(6) . . ?
C2 C3 C4 120.7(7) . . ?
C5 C4 C3 121.9(6) . . ?
C4 C5 C6 119.1(6) . . ?
N2 C6 C1 120.6(5) . . ?
N2 C6 C5 120.4(5) . . ?
C1 C6 C5 119.0(5) . . ?
N2 C7 C8 119.8(5) . . ?
N2 C7 C22 111.6(4) . . ?
C8 C7 C22 128.6(5) . . ?
N1 C8 C7 119.2(5) . . ?
N1 C8 C9 110.7(5) . . ?
C7 C8 C9 130.1(5) . . ?
N3 C9 C10 108.6(5) . . ?
N3 C9 C8 129.1(5) . . ?
C10 C9 C8 122.3(5) . . ?
C11 C10 C9 108.1(5) . . ?
C10 C11 C12 106.5(5) . . ?
C11 C12 N3 110.8(5) . . ?
C11 C12 C13 134.5(5) . . ?
N3 C12 C13 114.7(5) . . ?
N4 C13 C12 118.2(5) . . ?
C15 C14 N4 112.4(6) . . ?
C14 C15 C16 114.6(7) . . ?
C17 C16 C15 113.1(6) . . ?
C16 C17 N5 110.7(7) . . ?
N5 C18 C19 116.6(6) . . ?
N6 C19 C20 110.6(6) . . ?
N6 C19 C18 114.7(6) . . ?
C20 C19 C18 134.4(6) . . ?
C21 C20 C19 107.3(5) . . ?
C20 C21 C22 106.6(5) . . ?
N6 C22 C21 109.3(5) . . ?
N6 C22 C7 130.0(5) . . ?
C21 C22 C7 120.6(5) . . ?
N7 C23 C28 120.9(6) . . ?
N7 C23 C24 121.0(7) . . ?
C28 C23 C24 118.0(7) . . ?
C25 C24 C23 121.0(8) . . ?
C24 C25 C26 122.2(8) . . ?
C27 C26 C25 118.2(8) . . ?
C26 C27 C28 121.4(7) . . ?
N8 C28 C23 119.7(6) . . ?
N8 C28 C27 121.2(6) . . ?
C23 C28 C27 119.1(6) . . ?
N8 C29 C30 118.6(5) . . ?
N8 C29 C44 112.1(4) . . ?
C30 C29 C44 129.1(5) . . ?
N7 C30 C29 119.9(5) . . ?
N7 C30 C31 111.3(5) . . ?
C29 C30 C31 128.8(5) . . ?
N9 C31 C32 108.6(5) . . ?
N9 C31 C30 130.2(5) . . ?
C32 C31 C30 121.2(6) . . ?
C33 C32 C31 107.4(6) . . ?
C32 C33 C34 107.1(6) . . ?
C33 C34 N9 110.8(6) . . ?
C33 C34 C35 134.3(6) . . ?
N9 C34 C35 114.8(6) . . ?
N10 C35 C34 116.7(6) . . ?
N10 C36 C37 112.9(8) . . ?
C36 C37 C38 115.2(7) . . ?
C37 C38 C39 113.2(7) . . ?
N11 C39 C38 109.4(7) . . ?
N11 C40 C41 117.7(6) . . ?
N12 C41 C42 111.5(6) . . ?
N12 C41 C40 115.2(6) . . ?
C42 C41 C40 133.3(6) . . ?
C43 C42 C41 106.0(5) . . ?
C42 C43 C44 108.0(5) . . ?
N12 C44 C43 109.1(5) . . ?
N12 C44 C29 129.3(5) . . ?
C43 C44 C29 121.5(5) . . ?
N13 C45 C50 119.6(5) . . ?
N13 C45 C46 119.7(5) . . ?
C50 C45 C46 120.6(5) . . ?
C47 C46 C45 119.4(6) . . ?
C46 C47 C48 120.9(6) . . ?
C49 C48 C47 119.9(6) . . ?
C48 C49 C50 121.7(6) . . ?
N14 C50 C45 121.4(5) . . ?
N14 C50 C49 121.1(5) . . ?
C45 C50 C49 117.4(5) . . ?
N14 C51 C66 112.2(4) . . ?
N14 C51 C52 119.0(5) . . ?
C66 C51 C52 128.8(5) . . ?
N13 C52 C53 111.2(4) . . ?
N13 C52 C51 119.9(5) . . ?
C53 C52 C51 128.9(5) . . ?
N15 C53 C54 108.8(5) . . ?
N15 C53 C52 129.5(4) . . ?
C54 C53 C52 121.5(5) . . ?
C55 C54 C53 108.2(5) . . ?
C54 C55 C56 106.4(5) . . ?
N15 C56 C55 110.8(5) . . ?
N15 C56 C57 114.1(5) . . ?
C55 C56 C57 135.1(5) . . ?
N16 C57 C56 116.2(5) . . ?
N16 C58 C59 111.8(6) . . ?
C58 C59 C60 113.6(5) . . ?
C61 C60 C59 112.6(6) . . ?
N17 C61 C60 113.1(5) . . ?
N17 C62 C63 117.3(5) . . ?
N18 C63 C62 115.0(5) . . ?
N18 C63 C64 110.9(5) . . ?
C62 C63 C64 134.0(5) . . ?
C65 C64 C63 105.8(5) . . ?
C64 C65 C66 108.4(5) . . ?
N18 C66 C65 108.6(4) . . ?
N18 C66 C51 129.3(4) . . ?
C65 C66 C51 121.9(5) . . ?
C8 N1 C1 120.3(5) . . ?
C6 N2 C7 120.2(5) . . ?
C9 N3 C12 106.0(4) . . ?
C9 N3 Ni1 143.1(3) . . ?
C12 N3 Ni1 110.4(3) . . ?
C13 N4 C14 116.1(5) . . ?
C13 N4 Ni1 110.8(4) . . ?
C14 N4 Ni1 133.0(4) . . ?
C18 N5 C17 118.7(5) . . ?
C18 N5 Ni1 112.8(4) . . ?
C17 N5 Ni1 127.1(4) . . ?
C22 N6 C19 106.2(5) . . ?
C22 N6 Ni1 143.0(4) . . ?
C19 N6 Ni1 110.8(4) . . ?
C30 N7 C23 120.0(5) . . ?
C29 N8 C28 120.8(5) . . ?
C31 N9 C34 106.0(5) . . ?
C31 N9 Ni2 142.6(4) . . ?
C34 N9 Ni2 111.3(4) . . ?
C35 N10 C36 117.9(6) . . ?
C35 N10 Ni2 112.3(5) . . ?
C36 N10 Ni2 129.1(5) . . ?
C40 N11 C39 115.9(6) . . ?
C40 N11 Ni2 110.6(4) . . ?
C39 N11 Ni2 133.4(5) . . ?
C44 N12 C41 105.4(5) . . ?
C44 N12 Ni2 143.5(4) . . ?
C41 N12 Ni2 111.1(4) . . ?
C52 N13 C45 119.6(4) . . ?
C51 N14 C50 120.1(5) . . ?
C53 N15 C56 105.8(4) . . ?
C53 N15 Ni3 142.5(3) . . ?
C56 N15 Ni3 111.7(4) . . ?
C57 N16 C58 118.4(5) . . ?
C57 N16 Ni3 113.1(4) . . ?
C58 N16 Ni3 127.6(4) . . ?
C62 N17 C61 116.9(5) . . ?
C62 N17 Ni3 110.7(4) . . ?
C61 N17 Ni3 132.3(4) . . ?
C66 N18 C63 106.3(4) . . ?
C66 N18 Ni3 142.6(3) . . ?
C63 N18 Ni3 110.1(3) . . ?
N3 Ni1 N6 95.51(18) . . ?
N3 Ni1 N5 174.1(2) . . ?
N6 Ni1 N5 84.9(2) . . ?
N3 Ni1 N4 85.30(19) . . ?
N6 Ni1 N4 173.81(19) . . ?
N5 Ni1 N4 94.9(2) . . ?
N12 Ni2 N9 95.11(19) . . ?
N12 Ni2 N10 179.5(2) . . ?
N9 Ni2 N10 84.4(2) . . ?
N12 Ni2 N11 85.4(2) . . ?
N9 Ni2 N11 175.1(2) . . ?
N10 Ni2 N11 95.1(2) . . ?
N15 Ni3 N18 95.56(17) . . ?
N15 Ni3 N16 84.9(2) . . ?
N18 Ni3 N16 170.44(19) . . ?
N15 Ni3 N17 174.77(18) . . ?
N18 Ni3 N17 85.24(18) . . ?
N16 Ni3 N17 95.2(2) . . ?
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 N1 1.363(7) . ?
C1 C6 1.404(7) . ?
C1 C2 1.411(8) . ?
C2 C3 1.358(8) . ?
C3 C4 1.385(9) . ?
C4 C5 1.359(8) . ?
C5 C6 1.409(7) . ?
C6 N2 1.339(6) . ?
C7 N2 1.341(6) . ?
C7 C8 1.448(7) . ?
C7 C22 1.467(7) . ?
C8 N1 1.335(7) . ?
C8 C9 1.462(7) . ?
C9 N3 1.361(6) . ?
C9 C10 1.411(6) . ?
C10 C11 1.359(7) . ?
C11 C12 1.376(7) . ?
C12 N3 1.380(6) . ?
C12 C13 1.387(7) . ?
C13 N4 1.293(7) . ?
C14 C15 1.470(9) . ?
C14 N4 1.493(7) . ?
C15 C16 1.513(9) . ?
C16 C17 1.485(9) . ?
C17 N5 1.489(9) . ?
C18 N5 1.285(7) . ?
C18 C19 1.403(8) . ?
C19 N6 1.380(6) . ?
C19 C20 1.384(8) . ?
C20 C21 1.374(8) . ?
C21 C22 1.429(7) . ?
C22 N6 1.364(6) . ?
C23 N7 1.336(8) . ?
C23 C28 1.396(8) . ?
C23 C24 1.406(9) . ?
C24 C25 1.344(10) . ?
C25 C26 1.382(10) . ?
C26 C27 1.363(9) . ?
C27 C28 1.416(8) . ?
C28 N8 1.343(7) . ?
C29 N8 1.332(6) . ?
C29 C30 1.449(7) . ?
C29 C44 1.452(7) . ?
C30 N7 1.326(7) . ?
C30 C31 1.464(8) . ?
C31 N9 1.370(7) . ?
C31 C32 1.419(7) . ?
C32 C33 1.365(8) . ?
C33 C34 1.375(8) . ?
C34 N9 1.378(7) . ?
C34 C35 1.387(8) . ?
C35 N10 1.303(7) . ?
C36 N10 1.441(8) . ?
C36 C37 1.487(11) . ?
C37 C38 1.504(11) . ?
C38 C39 1.541(10) . ?
C39 N11 1.474(8) . ?
C40 N11 1.307(7) . ?
C40 C41 1.394(8) . ?
C41 N12 1.372(6) . ?
C41 C42 1.383(8) . ?
C42 C43 1.365(8) . ?
C43 C44 1.406(7) . ?
C44 N12 1.372(6) . ?
C45 N13 1.350(6) . ?
C45 C50 1.408(7) . ?
C45 C46 1.415(7) . ?
C46 C47 1.352(8) . ?
C47 C48 1.411(8) . ?
C48 C49 1.349(8) . ?
C49 C50 1.413(7) . ?
C50 N14 1.332(7) . ?
C51 N14 1.329(7) . ?
C51 C66 1.451(7) . ?
C51 C52 1.458(7) . ?
C52 N13 1.336(6) . ?
C52 C53 1.454(6) . ?
C53 N15 1.380(6) . ?
C53 C54 1.412(7) . ?
C54 C55 1.370(8) . ?
C55 C56 1.392(8) . ?
C56 N15 1.383(6) . ?
C56 C57 1.399(8) . ?
C57 N16 1.291(7) . ?
C58 N16 1.484(7) . ?
C58 C59 1.496(8) . ?
C59 C60 1.528(8) . ?
C60 C61 1.516(9) . ?
C61 N17 1.477(7) . ?
C62 N17 1.295(6) . ?
C62 C63 1.397(7) . ?
C63 N18 1.376(6) . ?
C63 C64 1.402(7) . ?
C64 C65 1.367(7) . ?
C65 C66 1.421(6) . ?
C66 N18 1.368(6) . ?
N3 Ni1 1.881(4) . ?
N4 Ni1 1.922(5) . ?
N5 Ni1 1.909(5) . ?
N6 Ni1 1.883(4) . ?
N9 Ni2 1.884(5) . ?
N10 Ni2 1.920(5) . ?
N11 Ni2 1.934(5) . ?
N12 Ni2 1.881(4) . ?
N15 Ni3 1.862(4) . ?
N16 Ni3 1.895(4) . ?
N17 Ni3 1.929(4) . ?
N18 Ni3 1.875(4) . ?
