#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005362.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_7005362
loop_
_publ_author_name
'Lee, Way-Zen'
'Tseng, Huan-Sheng'
'Kuo, Ting-Shen'
_publ_section_title
;
 Ligand-controlled nuclearity in nickel bis(benzimidazolyl) complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2563
_journal_page_last               2570
_journal_paper_doi               10.1039/b701367a
_journal_year                    2007
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C42 H53 Cl N10 Ni2 O13'
_chemical_formula_sum            'C42 H53 Cl N10 Ni2 O13'
_chemical_formula_weight         1058.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.247(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0340(4)
_cell_length_b                   22.0010(6)
_cell_length_c                   16.1850(5)
_cell_measurement_reflns_used    86418
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     5533.9(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack (O & M 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39313
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.8919
_exptl_absorpt_correction_T_min  0.8412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0909
_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)+(0.1580P)²+8.6161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2538
_refine_ls_wR_factor_ref         0.3015
_reflns_number_gt                5568
_reflns_number_total             9749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701367a.txt
_cod_data_source_block           complex_7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7005362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.91598(5) 0.18544(4) 0.52308(6) 0.0404(3) Uani 1 1 d . . .
Ni2 Ni 1.07896(5) 0.18582(4) 0.45386(6) 0.0410(3) Uani 1 1 d . . .
Cl1 Cl 0.36799(13) 0.00406(8) 0.35639(14) 0.0543(5) Uani 1 1 d . . .
O1 O 0.9487(3) 0.1630(2) 0.4100(3) 0.0498(13) Uani 1 1 d . . .
O2 O 0.8801(6) 0.1121(3) 0.2955(5) 0.116(3) Uani 1 1 d . . .
O3 O 0.9400(3) 0.2753(2) 0.5172(3) 0.0447(12) Uani 1 1 d . . .
O4 O 1.0569(3) 0.2754(2) 0.4638(3) 0.0445(12) Uani 1 1 d . . .
O5 O 1.0443(3) 0.1588(3) 0.5652(3) 0.0525(13) Uani 1 1 d . . .
O6 O 1.1067(6) 0.1023(3) 0.6758(5) 0.112(3) Uani 1 1 d . . .
O7 O 0.3426(7) 0.0600(3) 0.3831(6) 0.138(4) Uani 1 1 d . . .
O8 O 0.3331(6) -0.0448(4) 0.3930(6) 0.124(3) Uani 1 1 d . . .
O9 O 0.3359(9) 0.0015(4) 0.2673(6) 0.168(6) Uani 1 1 d . . .
O10 O 0.4543(5) -0.0011(4) 0.3745(9) 0.154(5) Uani 1 1 d . . .
O11 O 0.5529(4) 0.5137(3) 0.0946(4) 0.085(2) Uani 1 1 d . . .
H11A H 0.5590 0.4689 0.0841 0.102 Uiso 1 1 d R . .
H11B H 0.5756 0.5310 0.1500 0.102 Uiso 1 1 d R . .
O12 O 0.073(4) 0.0010(7) 0.8366(14) 0.38(4) Uani 0.50 1 d P . .
H12D H 0.1283 0.0011 0.8759 0.451 Uiso 0.50 1 d PR . .
H12E H 0.0216 0.0011 0.8575 0.451 Uiso 0.50 1 d PR . .
O13 O 0.312(3) 0.0018(9) 0.0557(18) 0.234(17) Uani 0.50 1 d P . .
H13A H 0.3388 0.0018 0.0089 0.281 Uiso 0.50 1 d PR . .
H13B H 0.3466 0.0018 0.1132 0.281 Uiso 0.50 1 d PR . .
O14 O 0.672(2) 0.1076(17) 0.2106(18) 0.29(2) Uani 0.50 1 d P . .
H14B H 0.7062 0.1124 0.1695 0.349 Uiso 0.50 1 d PR . .
H14C H 0.6989 0.1124 0.2703 0.349 Uiso 0.50 1 d PR . .
O15 O 0.305(2) 0.0884(19) 0.754(2) 0.34(3) Uani 0.50 1 d P . .
H15B H 0.3660 0.0919 0.7757 0.404 Uiso 0.50 1 d PR . .
H15C H 0.2678 0.0919 0.7925 0.404 Uiso 0.50 1 d PR . .
N1 N 0.7867(4) 0.1957(3) 0.4689(4) 0.0428(14) Uani 1 1 d . . .
N2 N 0.6576(4) 0.1546(3) 0.4309(4) 0.0506(16) Uani 1 1 d . . .
N3 N 0.8741(4) 0.0925(3) 0.5343(4) 0.0488(15) Uani 1 1 d . . .
H3A H 0.9134 0.0650 0.5176 0.059 Uiso 1 1 d R . .
N4 N 0.8545(3) 0.1434(3) 0.7479(3) 0.0432(14) Uani 1 1 d . . .
N5 N 0.8944(3) 0.1898(3) 0.6420(3) 0.0399(13) Uani 1 1 d . . .
N6 N 1.2075(4) 0.1941(3) 0.5093(4) 0.0449(15) Uani 1 1 d . . .
N7 N 1.3352(4) 0.1493(3) 0.5520(4) 0.0549(17) Uani 1 1 d . . .
N8 N 1.1191(4) 0.0931(3) 0.4378(4) 0.0497(16) Uani 1 1 d . . .
H8 H 1.0766 0.0654 0.4484 0.060 Uiso 1 1 d R . .
N9 N 1.1433(4) 0.1503(3) 0.2286(4) 0.0475(15) Uani 1 1 d . . .
N10 N 1.1025(4) 0.1934(3) 0.3351(4) 0.0454(15) Uani 1 1 d . . .
C1 C 0.7270(4) 0.2428(3) 0.4488(4) 0.0435(17) Uani 1 1 d . . .
C2 C 0.7370(5) 0.3051(3) 0.4513(5) 0.0467(18) Uani 1 1 d . . .
H2 H 0.7935 0.3226 0.4676 0.056 Uiso 1 1 d R . .
C3 C 0.6645(5) 0.3397(4) 0.4302(5) 0.056(2) Uani 1 1 d . . .
H3 H 0.6689 0.3832 0.4307 0.067 Uiso 1 1 d R . .
C4 C 0.5819(6) 0.3140(4) 0.4065(5) 0.068(2) Uani 1 1 d . . .
H4 H 0.5333 0.3410 0.3933 0.081 Uiso 1 1 d R . .
C5 C 0.5700(5) 0.2518(4) 0.4039(5) 0.059(2) Uani 1 1 d . . .
H5 H 0.5149 0.2321 0.3879 0.071 Uiso 1 1 d R . .
C6 C 0.6450(4) 0.2161(4) 0.4247(4) 0.0448(18) Uani 1 1 d . . .
C7 C 0.5891(5) 0.1068(4) 0.4135(6) 0.073(3) Uani 1 1 d . . .
H7A H 0.6146 0.0671 0.4216 0.088 Uiso 1 1 d R . .
H7B H 0.5558 0.1108 0.3557 0.088 Uiso 1 1 d R . .
H7C H 0.5525 0.1124 0.4517 0.088 Uiso 1 1 d R . .
C8 C 0.7433(5) 0.1445(3) 0.4595(4) 0.0453(18) Uani 1 1 d . . .
C9 C 0.7873(5) 0.0842(3) 0.4770(5) 0.0519(19) Uani 1 1 d . . .
H9A H 0.7919 0.0656 0.4247 0.062 Uiso 1 1 d R . .
H9B H 0.7538 0.0587 0.5046 0.062 Uiso 1 1 d R . .
C10 C 0.8784(5) 0.0801(3) 0.6254(5) 0.053(2) Uani 1 1 d . . .
H10A H 0.8298 0.0557 0.6291 0.064 Uiso 1 1 d R . .
H10B H 0.9306 0.0590 0.6515 0.064 Uiso 1 1 d R . .
C11 C 0.8747(5) 0.1372(3) 0.6714(5) 0.0460(18) Uani 1 1 d . . .
C12 C 0.8329(5) 0.0964(4) 0.8018(5) 0.059(2) Uani 1 1 d . . .
H12A H 0.8350 0.0582 0.7737 0.071 Uiso 1 1 d R . .
H12B H 0.7761 0.1029 0.8093 0.071 Uiso 1 1 d R . .
H12C H 0.8735 0.0960 0.8564 0.071 Uiso 1 1 d R . .
C13 C 0.8592(4) 0.2041(4) 0.7672(4) 0.0429(18) Uani 1 1 d . . .
C14 C 0.8397(4) 0.2381(4) 0.8343(4) 0.051(2) Uani 1 1 d . . .
H14A H 0.8223 0.2179 0.8798 0.061 Uiso 1 1 d R . .
C15 C 0.8472(5) 0.2995(4) 0.8316(5) 0.051(2) Uani 1 1 d . . .
H15A H 0.8337 0.3228 0.8767 0.061 Uiso 1 1 d R . .
C16 C 0.8738(5) 0.3296(4) 0.7649(4) 0.0479(18) Uani 1 1 d . . .
H16 H 0.8791 0.3731 0.7659 0.057 Uiso 1 1 d R . .
C17 C 0.8918(4) 0.2967(4) 0.6984(5) 0.0456(18) Uani 1 1 d . . .
H17 H 0.9100 0.3158 0.6526 0.055 Uiso 1 1 d R . .
C18 C 0.8843(4) 0.2340(3) 0.6999(4) 0.0414(17) Uani 1 1 d . . .
C19 C 1.2686(5) 0.2385(4) 0.5317(4) 0.0434(17) Uani 1 1 d . . .
C20 C 1.2612(5) 0.3011(4) 0.5303(5) 0.054(2) Uani 1 1 d . . .
H20 H 1.2057 0.3201 0.5132 0.065 Uiso 1 1 d R . .
C21 C 1.3349(6) 0.3352(4) 0.5536(5) 0.061(2) Uani 1 1 d . . .
H21 H 1.3319 0.3788 0.5537 0.073 Uiso 1 1 d R . .
C22 C 1.4167(6) 0.3077(5) 0.5786(6) 0.075(3) Uani 1 1 d . . .
H22 H 1.4685 0.3315 0.5931 0.090 Uiso 1 1 d R . .
C23 C 1.4250(6) 0.2453(5) 0.5823(5) 0.067(2) Uani 1 1 d . . .
H23 H 1.4799 0.2258 0.6015 0.081 Uiso 1 1 d R . .
C24 C 1.3495(5) 0.2115(4) 0.5585(4) 0.0487(19) Uani 1 1 d . . .
C25 C 1.4019(6) 0.1022(5) 0.5746(6) 0.078(3) Uani 1 1 d . . .
H25A H 1.4570 0.1212 0.5947 0.094 Uiso 1 1 d R . .
H25B H 1.4023 0.0774 0.5259 0.094 Uiso 1 1 d R . .
H25C H 1.3898 0.0772 0.6189 0.094 Uiso 1 1 d R . .
C26 C 1.2487(5) 0.1413(4) 0.5209(4) 0.0487(19) Uani 1 1 d . . .
C27 C 1.2029(5) 0.0820(3) 0.5006(5) 0.054(2) Uani 1 1 d . . .
H27A H 1.1919 0.0653 0.5517 0.065 Uiso 1 1 d R . .
H27B H 1.2375 0.0541 0.4777 0.065 Uiso 1 1 d R . .
C28 C 1.1189(5) 0.0822(4) 0.3467(5) 0.056(2) Uani 1 1 d . . .
H28A H 1.1682 0.0585 0.3434 0.067 Uiso 1 1 d R . .
H28B H 1.0674 0.0610 0.3183 0.067 Uiso 1 1 d R . .
C29 C 1.1230(4) 0.1420(3) 0.3032(4) 0.0410(17) Uani 1 1 d . . .
C30 C 1.1677(5) 0.1025(4) 0.1750(5) 0.058(2) Uani 1 1 d . . .
H30A H 1.1790 0.1209 0.1250 0.069 Uiso 1 1 d R . .
H30B H 1.1220 0.0734 0.1583 0.069 Uiso 1 1 d R . .
H30C H 1.2187 0.0823 0.2067 0.069 Uiso 1 1 d R . .
C31 C 1.1392(4) 0.2119(3) 0.2122(4) 0.0408(16) Uani 1 1 d . . .
C32 C 1.1568(4) 0.2460(4) 0.1459(4) 0.0477(18) Uani 1 1 d . . .
H32 H 1.1720 0.2265 0.0986 0.057 Uiso 1 1 d R . .
C33 C 1.1488(4) 0.3071(4) 0.1506(5) 0.051(2) Uani 1 1 d . . .
H33 H 1.1631 0.3310 0.1064 0.061 Uiso 1 1 d R . .
C34 C 1.1226(4) 0.3359(4) 0.2187(4) 0.0471(18) Uani 1 1 d . . .
H34 H 1.1171 0.3793 0.2203 0.057 Uiso 1 1 d R . .
C35 C 1.1039(5) 0.3016(3) 0.2829(5) 0.0481(19) Uani 1 1 d . . .
H35 H 1.0850 0.3197 0.3291 0.058 Uiso 1 1 d R . .
C36 C 1.1125(4) 0.2384(3) 0.2791(4) 0.0390(16) Uani 1 1 d . . .
C37 C 0.9987(5) 0.3012(3) 0.4898(5) 0.0471(18) Uani 1 1 d . . .
C38 C 0.9990(6) 0.3688(4) 0.4901(7) 0.097(4) Uani 1 1 d . . .
H38A H 1.0464 0.3827 0.4686 0.116 Uiso 1 1 d R . .
H38B H 1.0059 0.3830 0.5474 0.116 Uiso 1 1 d R . .
H38C H 0.9461 0.3841 0.4548 0.116 Uiso 1 1 d R . .
C39 C 1.0893(6) 0.1520(4) 0.6408(5) 0.060(2) Uani 1 1 d . . .
C40 C 1.1213(7) 0.2088(5) 0.6855(6) 0.085(3) Uani 1 1 d . . .
H40A H 1.1547 0.1984 0.7415 0.101 Uiso 1 1 d R . .
H40B H 1.0738 0.2340 0.6901 0.101 Uiso 1 1 d R . .
H40C H 1.1567 0.2304 0.6554 0.101 Uiso 1 1 d R . .
C41 C 0.9002(5) 0.1616(5) 0.3329(6) 0.063(2) Uani 1 1 d . . .
C42 C 0.8705(6) 0.2196(4) 0.2914(6) 0.077(3) Uani 1 1 d . . .
H42A H 0.8345 0.2122 0.2355 0.092 Uiso 1 1 d R . .
H42B H 0.9200 0.2426 0.2867 0.092 Uiso 1 1 d R . .
H42C H 0.8388 0.2422 0.3243 0.092 Uiso 1 1 d 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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
O3 Ni1 N5 94.4(2) . . ?
O3 Ni1 N1 93.3(2) . . ?
N5 Ni1 N1 90.6(2) . . ?
O3 Ni1 O1 95.6(2) . . ?
N5 Ni1 O1 167.9(2) . . ?
N1 Ni1 O1 95.5(2) . . ?
O3 Ni1 O5 96.1(2) . . ?
N5 Ni1 O5 95.0(2) . . ?
N1 Ni1 O5 168.7(2) . . ?
O1 Ni1 O5 77.27(19) . . ?
O3 Ni1 N3 172.1(2) . . ?
N5 Ni1 N3 80.7(2) . . ?
N1 Ni1 N3 80.7(2) . . ?
O1 Ni1 N3 90.0(2) . . ?
O5 Ni1 N3 90.5(2) . . ?
O4 Ni2 N6 93.2(2) . . ?
O4 Ni2 N10 94.1(2) . . ?
N6 Ni2 N10 90.4(2) . . ?
O4 Ni2 O1 94.7(2) . . ?
N6 Ni2 O1 169.7(2) . . ?
N10 Ni2 O1 95.7(2) . . ?
O4 Ni2 O5 96.8(2) . . ?
N6 Ni2 O5 95.7(2) . . ?
N10 Ni2 O5 167.1(2) . . ?
O1 Ni2 O5 76.72(19) . . ?
O4 Ni2 N8 171.9(2) . . ?
N6 Ni2 N8 80.8(2) . . ?
N10 Ni2 N8 80.6(2) . . ?
O1 Ni2 N8 92.0(2) . . ?
O5 Ni2 N8 89.2(2) . . ?
O10 Cl1 O7 111.7(6) . . ?
O10 Cl1 O8 109.7(6) . . ?
O7 Cl1 O8 111.5(5) . . ?
O10 Cl1 O9 108.5(9) . . ?
O7 Cl1 O9 106.9(6) . . ?
O8 Cl1 O9 108.5(6) . . ?
C41 O1 Ni1 129.1(5) . . ?
C41 O1 Ni2 130.0(5) . . ?
Ni1 O1 Ni2 95.2(2) . . ?
C37 O3 Ni1 128.4(5) . . ?
C37 O4 Ni2 129.1(4) . . ?
C39 O5 Ni1 129.1(5) . . ?
C39 O5 Ni2 130.9(5) . . ?
Ni1 O5 Ni2 95.08(19) . . ?
H11A O11 H11B 121.0 . . ?
H12D O12 H12E 120.0 . . ?
H13A O13 H13B 120.0 . . ?
H14B O14 H14C 120.1 . . ?
H15B O15 H15C 120.0 . . ?
C8 N1 C1 107.3(6) . . ?
C8 N1 Ni1 114.0(5) . . ?
C1 N1 Ni1 138.0(5) . . ?
C8 N2 C6 107.8(6) . . ?
C8 N2 C7 125.7(7) . . ?
C6 N2 C7 126.4(7) . . ?
C9 N3 C10 114.0(6) . . ?
C9 N3 Ni1 109.0(4) . . ?
C10 N3 Ni1 108.4(4) . . ?
C9 N3 H3A 109.1 . . ?
C10 N3 H3A 106.9 . . ?
Ni1 N3 H3A 109.4 . . ?
C11 N4 C13 107.1(6) . . ?
C11 N4 C12 128.4(7) . . ?
C13 N4 C12 124.5(6) . . ?
C11 N5 C18 107.0(6) . . ?
C11 N5 Ni1 114.2(5) . . ?
C18 N5 Ni1 138.2(5) . . ?
C26 N6 C19 106.7(6) . . ?
C26 N6 Ni2 113.4(5) . . ?
C19 N6 Ni2 139.4(5) . . ?
C26 N7 C24 106.8(6) . . ?
C26 N7 C25 127.8(8) . . ?
C24 N7 C25 125.4(7) . . ?
C27 N8 C28 115.4(6) . . ?
C27 N8 Ni2 108.4(5) . . ?
C28 N8 Ni2 109.9(4) . . ?
C27 N8 H8 109.5 . . ?
C28 N8 H8 104.2 . . ?
Ni2 N8 H8 109.3 . . ?
C29 N9 C31 107.4(6) . . ?
C29 N9 C30 126.2(7) . . ?
C31 N9 C30 126.4(6) . . ?
C29 N10 C36 106.1(6) . . ?
C29 N10 Ni2 114.7(5) . . ?
C36 N10 Ni2 138.7(5) . . ?
C2 C1 N1 131.6(7) . . ?
C2 C1 C6 121.2(7) . . ?
N1 C1 C6 107.2(6) . . ?
C3 C2 C1 117.5(7) . . ?
C3 C2 H2 122.4 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 122.2(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 121.5(8) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 118.0 . . ?
C4 C5 C6 116.3(8) . . ?
C4 C5 H5 124.5 . . ?
C6 C5 H5 119.2 . . ?
N2 C6 C1 106.4(6) . . ?
N2 C6 C5 132.3(7) . . ?
C1 C6 C5 121.3(7) . . ?
N2 C7 H7A 110.3 . . ?
N2 C7 H7B 109.0 . . ?
H7A C7 H7B 109.4 . . ?
N2 C7 H7C 109.0 . . ?
H7A C7 H7C 109.7 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 N2 111.3(7) . . ?
N1 C8 C9 121.8(7) . . ?
N2 C8 C9 126.9(7) . . ?
N3 C9 C8 109.6(6) . . ?
N3 C9 H9A 109.9 . . ?
C8 C9 H9A 110.3 . . ?
N3 C9 H9B 109.1 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 109.6 . . ?
C11 C10 N3 110.4(6) . . ?
C11 C10 H10A 108.1 . . ?
N3 C10 H10A 108.9 . . ?
C11 C10 H10B 109.3 . . ?
N3 C10 H10B 110.4 . . ?
H10A C10 H10B 109.6 . . ?
N5 C11 N4 111.7(6) . . ?
N5 C11 C10 121.6(6) . . ?
N4 C11 C10 126.6(7) . . ?
N4 C12 H12A 107.3 . . ?
N4 C12 H12B 110.2 . . ?
H12A C12 H12B 109.6 . . ?
N4 C12 H12C 110.6 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.6 . . ?
N4 C13 C18 106.7(6) . . ?
N4 C13 C14 132.9(7) . . ?
C18 C13 C14 120.3(7) . . ?
C15 C14 C13 117.6(7) . . ?
C15 C14 H14A 122.0 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 122.3(7) . . ?
C14 C15 H15A 118.0 . . ?
C16 C15 H15A 119.7 . . ?
C17 C16 C15 120.4(7) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 118.1(7) . . ?
C16 C17 H17 122.2 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 N5 131.4(6) . . ?
C17 C18 C13 121.2(7) . . ?
N5 C18 C13 107.3(6) . . ?
N6 C19 C20 130.8(7) . . ?
N6 C19 C24 109.2(7) . . ?
C20 C19 C24 119.9(7) . . ?
C21 C20 C19 118.4(8) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.5(8) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 118.1 . . ?
C23 C22 C21 120.8(8) . . ?
C23 C22 H22 117.6 . . ?
C21 C22 H22 121.6 . . ?
C22 C23 C24 116.8(8) . . ?
C22 C23 H23 122.0 . . ?
C24 C23 H23 121.1 . . ?
N7 C24 C23 131.6(8) . . ?
N7 C24 C19 105.8(7) . . ?
C23 C24 C19 122.5(8) . . ?
N7 C25 H25A 109.3 . . ?
N7 C25 H25B 110.3 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 108.8 . . ?
H25A C25 H25C 109.6 . . ?
H25B C25 H25C 109.3 . . ?
N6 C26 N7 111.4(7) . . ?
N6 C26 C27 122.1(7) . . ?
N7 C26 C27 126.4(7) . . ?
N8 C27 C26 108.6(6) . . ?
N8 C27 H27A 108.9 . . ?
C26 C27 H27A 109.2 . . ?
N8 C27 H27B 110.5 . . ?
C26 C27 H27B 110.1 . . ?
H27A C27 H27B 109.5 . . ?
N8 C28 C29 109.4(6) . . ?
N8 C28 H28A 109.9 . . ?
C29 C28 H28A 108.6 . . ?
N8 C28 H28B 110.1 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 109.4 . . ?
N10 C29 N9 112.0(6) . . ?
N10 C29 C28 121.6(6) . . ?
N9 C29 C28 126.3(6) . . ?
N9 C30 H30A 109.1 . . ?
N9 C30 H30B 110.2 . . ?
H30A C30 H30B 109.4 . . ?
N9 C30 H30C 109.3 . . ?
H30A C30 H30C 109.4 . . ?
H30B C30 H30C 109.4 . . ?
N9 C31 C36 105.7(6) . . ?
N9 C31 C32 132.0(7) . . ?
C36 C31 C32 122.3(7) . . ?
C33 C32 C31 116.8(7) . . ?
C33 C32 H32 122.3 . . ?
C31 C32 H32 120.8 . . ?
C32 C33 C34 122.4(7) . . ?
C32 C33 H33 117.3 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.1(7) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 120.8 . . ?
C34 C35 C36 118.0(7) . . ?
C34 C35 H35 122.0 . . ?
C36 C35 H35 120.0 . . ?
N10 C36 C31 108.7(6) . . ?
N10 C36 C35 131.0(6) . . ?
C31 C36 C35 120.3(6) . . ?
O4 C37 O3 126.4(7) . . ?
O4 C37 C38 116.9(6) . . ?
O3 C37 C38 116.7(7) . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 110.3 . . ?
H38A C38 H38C 109.6 . . ?
H38B C38 H38C 109.7 . . ?
O6 C39 O5 124.1(9) . . ?
O6 C39 C40 121.0(9) . . ?
O5 C39 C40 114.9(8) . . ?
C39 C40 H40A 108.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 110.4 . . ?
H40A C40 H40C 109.6 . . ?
H40B C40 H40C 109.5 . . ?
O2 C41 O1 120.6(9) . . ?
O2 C41 C42 121.4(9) . . ?
O1 C41 C42 118.0(8) . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 108.2 . . ?
H42A C42 H42B 109.4 . . ?
C41 C42 H42C 110.7 . . ?
H42A C42 H42C 109.4 . . ?
H42B C42 H42C 109.4 . . ?
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 O3 2.022(5) . ?
Ni1 N5 2.040(5) . ?
Ni1 N1 2.055(6) . ?
Ni1 O1 2.083(5) . ?
Ni1 O5 2.085(5) . ?
Ni1 N3 2.174(6) . ?
Ni2 O4 2.015(5) . ?
Ni2 N6 2.043(6) . ?
Ni2 N10 2.055(6) . ?
Ni2 O1 2.095(5) . ?
Ni2 O5 2.098(5) . ?
Ni2 N8 2.173(6) . ?
Cl1 O10 1.348(8) . ?
Cl1 O7 1.398(7) . ?
Cl1 O8 1.408(7) . ?
Cl1 O9 1.408(10) . ?
O1 C41 1.298(10) . ?
O2 C41 1.249(11) . ?
O3 C37 1.268(8) . ?
O4 C37 1.251(8) . ?
O5 C39 1.267(9) . ?
O6 C39 1.231(10) . ?
O11 H11A 1.0080 . ?
O11 H11B 0.9600 . ?
O12 H12D 0.9594 . ?
O12 H12E 0.9601 . ?
O13 H13A 0.9595 . ?
O13 H13B 0.9596 . ?
O14 H14B 0.9605 . ?
O14 H14C 0.9604 . ?
O15 H15B 0.9600 . ?
O15 H15C 0.9700 . ?
N1 C8 1.311(9) . ?
N1 C1 1.394(9) . ?
N2 C8 1.357(9) . ?
N2 C6 1.366(10) . ?
N2 C7 1.497(10) . ?
N3 C9 1.481(9) . ?
N3 C10 1.484(9) . ?
N3 H3A 0.9592 . ?
N4 C11 1.363(9) . ?
N4 C13 1.369(9) . ?
N4 C12 1.449(9) . ?
N5 C11 1.319(8) . ?
N5 C18 1.387(9) . ?
N6 C26 1.327(9) . ?
N6 C19 1.368(9) . ?
N7 C26 1.364(9) . ?
N7 C24 1.387(10) . ?
N7 C25 1.470(10) . ?
N8 C27 1.491(9) . ?
N8 C28 1.493(9) . ?
N8 H8 0.9606 . ?
N9 C29 1.338(8) . ?
N9 C31 1.379(9) . ?
N9 C30 1.478(9) . ?
N10 C29 1.318(8) . ?
N10 C36 1.377(9) . ?
C1 C2 1.380(10) . ?
C1 C6 1.405(9) . ?
C2 C3 1.362(10) . ?
C2 H2 0.9596 . ?
C3 C4 1.403(12) . ?
C3 H3 0.9595 . ?
C4 C5 1.381(12) . ?
C4 H4 0.9611 . ?
C5 C6 1.407(11) . ?
C5 H5 0.9606 . ?
C7 H7A 0.9596 . ?
C7 H7B 0.9603 . ?
C7 H7C 0.9595 . ?
C8 C9 1.497(10) . ?
C9 H9A 0.9592 . ?
C9 H9B 0.9596 . ?
C10 C11 1.468(10) . ?
C10 H10A 0.9602 . ?
C10 H10B 0.9594 . ?
C12 H12A 0.9601 . ?
C12 H12B 0.9585 . ?
C12 H12C 0.9601 . ?
C13 C18 1.413(9) . ?
C13 C14 1.414(10) . ?
C14 C15 1.357(11) . ?
C14 H14A 0.9585 . ?
C15 C16 1.418(10) . ?
C15 H15A 0.9593 . ?
C16 C17 1.385(10) . ?
C16 H16 0.9606 . ?
C17 C18 1.386(10) . ?
C17 H17 0.9580 . ?
C19 C20 1.383(11) . ?
C19 C24 1.395(10) . ?
C20 C21 1.371(11) . ?
C20 H20 0.9602 . ?
C21 C22 1.410(12) . ?
C21 H21 0.9605 . ?
C22 C23 1.380(13) . ?
C22 H22 0.9608 . ?
C23 C24 1.391(11) . ?
C23 H23 0.9596 . ?
C25 H25A 0.9589 . ?
C25 H25B 0.9599 . ?
C25 H25C 0.9606 . ?
C26 C27 1.494(11) . ?
C27 H27A 0.9602 . ?
C27 H27B 0.9608 . ?
C28 C29 1.501(10) . ?
C28 H28A 0.9594 . ?
C28 H28B 0.9612 . ?
C30 H30A 0.9611 . ?
C30 H30B 0.9604 . ?
C30 H30C 0.9607 . ?
C31 C36 1.387(9) . ?
C31 C32 1.394(10) . ?
C32 C33 1.353(10) . ?
C32 H32 0.9599 . ?
C33 C34 1.422(11) . ?
C33 H33 0.9599 . ?
C34 C35 1.376(10) . ?
C34 H34 0.9596 . ?
C35 C36 1.402(10) . ?
C35 H35 0.9597 . ?
C37 C38 1.487(12) . ?
C38 H38A 0.9604 . ?
C38 H38B 0.9590 . ?
C38 H38C 0.9595 . ?
C39 C40 1.471(13) . ?
C40 H40A 0.9601 . ?
C40 H40B 0.9596 . ?
C40 H40C 0.9599 . ?
C41 C42 1.466(13) . ?
C42 H42A 0.9598 . ?
C42 H42B 0.9599 . ?
C42 H42C 0.9604 . ?
