#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:03:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179090 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/52/4305213.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_4305213
loop_
_publ_author_name
'Sovan Roy'
'Ashis K. Patra'
'Shanta Dhar'
'Akhil R. Chakravarty'
_publ_contact_author_address
;Department of Inorganic and Physical Chemistry 
Indian Institute of Science
Bangalore 560 012. INDIA
;
_publ_contact_author_email       arc@ipc.iisc.ernet.in
_publ_contact_author_fax         91-080-23600683
_publ_contact_author_name        'Prof. A. R. Chakravarty'
_publ_contact_author_phone       91-080-22932533
_publ_section_title
;
Photosensitizer in a Molecular Bowl and its Effect on the DNA-Binding and
-Cleavage Activity of 3d-Metal Scorpionates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5625
_journal_page_last               5633
_journal_paper_doi               10.1021/ic702508r
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C41 H34 B Cl N10 Ni O6'
_chemical_formula_sum            'C41 H34 B Cl N10 Ni O6'
_chemical_formula_weight         867.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 100.590(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.250(11)
_cell_length_b                   13.366(6)
_cell_length_c                   14.372(7)
_cell_measurement_temperature    293(2)
_cell_volume                     4201(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       '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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15685
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_correction_T_min  0.8822
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.047(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7959
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0677
_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)+(0.0987P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                6327
_reflns_number_total             7959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702508r-file003.cif
_cod_data_source_block           Ni_TpPh_Dpq
_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        4201(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4305213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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 0.91319(3) 0.86005(5) 0.74409(4) 0.03611(18) Uani 1 1 d . . .
C1 C 0.8941(3) 0.8184(5) 0.9526(4) 0.0450(13) Uani 1 1 d . . .
C2 C 0.9369(3) 0.7368(5) 0.9763(4) 0.0507(15) Uani 1 1 d . . .
C3 C 0.9171(4) 0.6431(6) 0.9952(5) 0.0633(18) Uani 1 1 d . . .
H3 H 0.8754 0.6316 0.9903 0.076 Uiso 1 1 calc R . .
C4 C 0.9583(5) 0.5637(6) 1.0220(6) 0.081(2) Uani 1 1 d . . .
H4 H 0.9441 0.4998 1.0313 0.097 Uiso 1 1 calc R . .
C5 C 1.0205(5) 0.5826(6) 1.0341(6) 0.076(2) Uani 1 1 d . . .
H5 H 1.0484 0.5317 1.0539 0.091 Uiso 1 1 calc R . .
C6 C 1.0414(4) 0.6794(7) 1.0164(5) 0.072(2) Uani 1 1 d . . .
H6 H 1.0831 0.6925 1.0243 0.087 Uiso 1 1 calc R . .
C7 C 0.9999(3) 0.7537(5) 0.9878(4) 0.0516(16) Uani 1 1 d . . .
H7 H 1.0139 0.8171 0.9756 0.062 Uiso 1 1 calc R . .
C8 C 0.8512(3) 0.8544(5) 1.0056(4) 0.0538(16) Uani 1 1 d . . .
H8 H 0.8427 0.8279 1.0615 0.065 Uiso 1 1 calc R . .
C9 C 0.8249(3) 0.9360(6) 0.9580(5) 0.0552(17) Uani 1 1 d . . .
H9 H 0.7948 0.9756 0.9765 0.066 Uiso 1 1 calc R . .
C10 C 0.7833(3) 0.8540(4) 0.6020(4) 0.0434(13) Uani 1 1 d . . .
C11 C 0.7968(3) 0.7682(4) 0.5447(4) 0.0453(13) Uani 1 1 d . . .
C12 C 0.8530(3) 0.7576(6) 0.5172(5) 0.0610(18) Uani 1 1 d . . .
H12 H 0.8831 0.8060 0.5336 0.073 Uiso 1 1 calc R . .
C13 C 0.8642(4) 0.6742(6) 0.4647(5) 0.075(2) Uani 1 1 d . . .
H13 H 0.9013 0.6676 0.4442 0.090 Uiso 1 1 calc R . .
C14 C 0.8198(5) 0.6014(7) 0.4434(6) 0.081(3) Uani 1 1 d . . .
H14 H 0.8277 0.5442 0.4107 0.097 Uiso 1 1 calc R . .
C15 C 0.7647(4) 0.6128(7) 0.4701(6) 0.083(3) Uani 1 1 d . . .
H15 H 0.7348 0.5643 0.4530 0.100 Uiso 1 1 calc R . .
C16 C 0.7523(3) 0.6939(5) 0.5215(5) 0.0621(18) Uani 1 1 d . . .
H16 H 0.7148 0.6995 0.5409 0.075 Uiso 1 1 calc R . .
C17 C 0.7302(3) 0.9103(5) 0.5921(5) 0.0509(14) Uani 1 1 d . . .
H17 H 0.6949 0.9017 0.5468 0.061 Uiso 1 1 calc R . .
C18 C 0.7399(3) 0.9810(5) 0.6619(5) 0.0535(15) Uani 1 1 d . . .
H18 H 0.7122 1.0297 0.6730 0.064 Uiso 1 1 calc R . .
C19 C 0.9654(3) 1.0723(4) 0.6953(4) 0.0417(12) Uani 1 1 d . . .
C20 C 1.0062(3) 1.0361(4) 0.6307(4) 0.0439(13) Uani 1 1 d . . .
C21 C 0.9829(3) 0.9726(5) 0.5581(5) 0.0550(15) Uani 1 1 d . . .
H21 H 0.9424 0.9519 0.5502 0.066 Uiso 1 1 calc R . .
C22 C 1.0199(4) 0.9393(6) 0.4963(5) 0.075(2) Uani 1 1 d . . .
H22 H 1.0040 0.8976 0.4460 0.090 Uiso 1 1 calc R . .
C23 C 1.0798(4) 0.9683(7) 0.5100(6) 0.085(3) Uani 1 1 d . . .
H23 H 1.1050 0.9445 0.4701 0.103 Uiso 1 1 calc R . .
C24 C 1.1024(3) 1.0314(7) 0.5813(6) 0.077(2) Uani 1 1 d . . .
H24 H 1.1432 1.0506 0.5899 0.093 Uiso 1 1 calc R . .
C25 C 1.0658(3) 1.0677(6) 0.6415(5) 0.0622(17) Uani 1 1 d . . .
H25 H 1.0814 1.1130 0.6889 0.075 Uiso 1 1 calc R . .
C26 C 0.9564(3) 1.1716(5) 0.7231(5) 0.0553(16) Uani 1 1 d . . .
H26 H 0.9783 1.2281 0.7117 0.066 Uiso 1 1 calc R . .
C27 C 0.9085(3) 1.1670(4) 0.7701(4) 0.0516(16) Uani 1 1 d . . .
H27 H 0.8915 1.2208 0.7972 0.062 Uiso 1 1 calc R . .
C28 C 0.8558(3) 0.6506(5) 0.7311(5) 0.0462(16) Uani 1 1 d . . .
H28 H 0.8182 0.6825 0.7243 0.055 Uiso 1 1 calc R . .
C29 C 0.8576(3) 0.5477(5) 0.7305(5) 0.0571(19) Uani 1 1 d . . .
H29 H 0.8213 0.5116 0.7217 0.069 Uiso 1 1 calc R . .
C30 C 0.9115(4) 0.4985(4) 0.7427(6) 0.0556(14) Uani 1 1 d . . .
H30 H 0.9121 0.4289 0.7411 0.067 Uiso 1 1 calc R . .
C31 C 0.9665(3) 0.5520(5) 0.7576(4) 0.0420(14) Uani 1 1 d . . .
C32 C 1.0265(3) 0.5088(4) 0.7790(5) 0.0524(15) Uani 1 1 d . . .
C33 C 1.0866(4) 0.3729(7) 0.8038(7) 0.082(2) Uani 1 1 d . . .
H33 H 1.0912 0.3038 0.8090 0.098 Uiso 1 1 calc R . .
C34 C 1.1381(4) 0.4295(6) 0.8170(6) 0.078(2) Uani 1 1 d . . .
H34 H 1.1760 0.3977 0.8281 0.094 Uiso 1 1 calc R . .
C35 C 1.0787(3) 0.5683(5) 0.7940(5) 0.0503(15) Uani 1 1 d . . .
C36 C 1.0738(3) 0.6782(5) 0.7914(4) 0.0453(13) Uani 1 1 d . . .
C37 C 1.1227(3) 0.7438(5) 0.8103(5) 0.0575(16) Uani 1 1 d . . .
H37 H 1.1624 0.7189 0.8211 0.069 Uiso 1 1 calc R . .
C38 C 1.1135(3) 0.8427(5) 0.8133(5) 0.0577(17) Uani 1 1 d . . .
H38 H 1.1464 0.8863 0.8275 0.069 Uiso 1 1 calc R . .
C39 C 1.0540(3) 0.8792(5) 0.7947(4) 0.0485(14) Uani 1 1 d . . .
H39 H 1.0481 0.9480 0.7970 0.058 Uiso 1 1 calc R . .
C40 C 1.0147(2) 0.7196(4) 0.7715(4) 0.0374(12) Uani 1 1 d . . .
C41 C 0.9608(3) 0.6575(4) 0.7552(4) 0.0344(12) Uani 1 1 d . . .
B1 B 0.8310(3) 1.0248(5) 0.7981(5) 0.0510(17) Uani 1 1 d . . .
H1 H 0.8050 1.0778 0.8164 0.061 Uiso 1 1 calc R . .
N7 N 0.9062(2) 0.7055(3) 0.7411(4) 0.0371(10) Uani 1 1 d . . .
N8 N 1.0056(2) 0.8212(3) 0.7739(3) 0.0376(10) Uani 1 1 d . . .
N9 N 1.0315(3) 0.4084(4) 0.7845(5) 0.0690(17) Uani 1 1 d . . .
N10 N 1.1364(3) 0.5284(5) 0.8145(5) 0.0688(16) Uani 1 1 d . . .
N1 N 0.8917(2) 0.8780(3) 0.8745(3) 0.0464(11) Uani 1 1 d . . .
N2 N 0.8495(2) 0.9507(4) 0.8792(3) 0.0456(11) Uani 1 1 d . . .
N3 N 0.8241(2) 0.8890(4) 0.6756(3) 0.0412(10) Uani 1 1 d . . .
N4 N 0.7971(2) 0.9674(4) 0.7122(3) 0.0457(11) Uani 1 1 d . . .
N5 N 0.9259(2) 1.0122(4) 0.7251(3) 0.0427(11) Uani 1 1 d . . .
N6 N 0.8899(2) 1.0703(4) 0.7705(3) 0.0462(12) Uani 1 1 d . . .
O1 O 0.7161(3) 0.5491(6) 0.7711(6) 0.119(2) Uani 1 1 d . . .
O2 O 0.6549(3) 0.6394(7) 0.8556(5) 0.124(3) Uani 1 1 d . . .
O3 O 0.7019(4) 0.7132(7) 0.7494(7) 0.154(4) Uani 1 1 d . . .
O4 O 0.7609(3) 0.6477(7) 0.8897(6) 0.138(3) Uani 1 1 d . . .
O5 O 0.7539(2) 0.2814(4) 0.6821(3) 0.0689(13) Uani 1 1 d . . .
O6 O 0.1425(3) 0.6990(4) 0.5681(3) 0.0829(17) Uani 1 1 d . . .
Cl1 Cl 0.70940(8) 0.63973(15) 0.81850(13) 0.0671(5) 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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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 N7 96.17(19) . . ?
N1 Ni1 N5 93.78(18) . . ?
N7 Ni1 N5 169.98(19) . . ?
N1 Ni1 N3 92.83(19) . . ?
N7 Ni1 N3 96.5(2) . . ?
N5 Ni1 N3 84.06(19) . . ?
N1 Ni1 N8 103.31(19) . . ?
N7 Ni1 N8 79.9(2) . . ?
N5 Ni1 N8 96.76(18) . . ?
N3 Ni1 N8 163.73(16) . . ?
N1 C1 C8 108.4(6) . . ?
N1 C1 C2 123.8(5) . . ?
C8 C1 C2 127.7(5) . . ?
C3 C2 C7 118.4(7) . . ?
C3 C2 C1 120.9(6) . . ?
C7 C2 C1 120.5(6) . . ?
C2 C3 C4 121.6(8) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 118.8(8) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 119.9(8) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.5(8) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 121.6(7) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C9 C8 C1 105.9(5) . . ?
C9 C8 H8 127.1 . . ?
C1 C8 H8 127.1 . . ?
N2 C9 C8 109.4(5) . . ?
N2 C9 H9 125.3 . . ?
C8 C9 H9 125.3 . . ?
N3 C10 C17 109.4(5) . . ?
N3 C10 C11 122.1(5) . . ?
C17 C10 C11 128.5(6) . . ?
C12 C11 C16 119.7(6) . . ?
C12 C11 C10 121.8(6) . . ?
C16 C11 C10 118.4(6) . . ?
C11 C12 C13 119.8(7) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.4(8) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.3(8) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.6(9) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 119.1(7) . . ?
C15 C16 H16 120.5 . . ?
C11 C16 H16 120.5 . . ?
C18 C17 C10 106.4(6) . . ?
C18 C17 H17 126.8 . . ?
C10 C17 H17 126.8 . . ?
N4 C18 C17 107.8(5) . . ?
N4 C18 H18 126.1 . . ?
C17 C18 H18 126.1 . . ?
N5 C19 C26 110.1(5) . . ?
N5 C19 C20 121.4(5) . . ?
C26 C19 C20 128.0(5) . . ?
C21 C20 C25 119.9(6) . . ?
C21 C20 C19 119.2(5) . . ?
C25 C20 C19 121.0(6) . . ?
C20 C21 C22 120.0(7) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.5(8) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.3(7) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 121.0(7) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 119.3(7) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C27 C26 C19 105.2(6) . . ?
C27 C26 H26 127.4 . . ?
C19 C26 H26 127.4 . . ?
N6 C27 C26 108.1(5) . . ?
N6 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
N7 C28 C29 122.0(6) . . ?
N7 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C30 C29 C28 120.8(6) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.1(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C41 115.7(6) . . ?
C30 C31 C32 125.4(6) . . ?
C41 C31 C32 118.8(6) . . ?
N9 C32 C35 120.1(6) . . ?
N9 C32 C31 118.5(6) . . ?
C35 C32 C31 121.4(6) . . ?
N9 C33 C34 124.5(8) . . ?
N9 C33 H33 117.7 . . ?
C34 C33 H33 117.7 . . ?
N10 C34 C33 122.3(7) . . ?
N10 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
N10 C35 C32 122.2(6) . . ?
N10 C35 C36 117.1(6) . . ?
C32 C35 C36 120.6(5) . . ?
C37 C36 C40 117.5(6) . . ?
C37 C36 C35 125.0(5) . . ?
C40 C36 C35 117.5(5) . . ?
C38 C37 C36 120.8(6) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 119.1(6) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
N8 C39 C38 123.2(6) . . ?
N8 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
N8 C40 C36 121.4(5) . . ?
N8 C40 C41 116.8(5) . . ?
C36 C40 C41 121.6(5) . . ?
N7 C41 C31 123.3(5) . . ?
N7 C41 C40 116.6(5) . . ?
C31 C41 C40 120.1(5) . . ?
N2 B1 N4 108.3(5) . . ?
N2 B1 N6 109.0(5) . . ?
N4 B1 N6 107.7(5) . . ?
N2 B1 H1 110.6 . . ?
N4 B1 H1 110.6 . . ?
N6 B1 H1 110.6 . . ?
C28 N7 C41 118.0(4) . . ?
C28 N7 Ni1 127.9(4) . . ?
C41 N7 Ni1 114.0(4) . . ?
C39 N8 C40 118.0(5) . . ?
C39 N8 Ni1 129.4(4) . . ?
C40 N8 Ni1 112.7(3) . . ?
C33 N9 C32 116.2(7) . . ?
C34 N10 C35 114.6(7) . . ?
N2 N1 C1 107.3(4) . . ?
N2 N1 Ni1 114.3(3) . . ?
C1 N1 Ni1 135.0(4) . . ?
C9 N2 N1 109.0(5) . . ?
C9 N2 B1 129.5(5) . . ?
N1 N2 B1 121.1(4) . . ?
C10 N3 N4 106.8(5) . . ?
C10 N3 Ni1 139.0(4) . . ?
N4 N3 Ni1 114.2(3) . . ?
C18 N4 N3 109.6(5) . . ?
C18 N4 B1 129.6(5) . . ?
N3 N4 B1 120.7(5) . . ?
C19 N5 N6 107.0(5) . . ?
C19 N5 Ni1 138.9(4) . . ?
N6 N5 Ni1 112.9(3) . . ?
C27 N6 N5 109.5(5) . . ?
C27 N6 B1 130.0(5) . . ?
N5 N6 B1 119.5(4) . . ?
O3 Cl1 O4 116.5(7) . . ?
O3 Cl1 O1 105.8(6) . . ?
O4 Cl1 O1 105.9(5) . . ?
O3 Cl1 O2 106.0(5) . . ?
O4 Cl1 O2 111.7(5) . . ?
O1 Cl1 O2 110.8(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
Ni1 N1 2.032(5) . ?
Ni1 N7 2.071(4) . ?
Ni1 N5 2.078(5) . ?
Ni1 N3 2.081(5) . ?
Ni1 N8 2.086(5) . ?
C1 N1 1.370(7) . ?
C1 C8 1.410(8) . ?
C1 C2 1.446(9) . ?
C2 C3 1.372(9) . ?
C2 C7 1.400(9) . ?
C3 C4 1.410(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.360(10) . ?
C8 H8 0.9300 . ?
C9 N2 1.359(7) . ?
C9 H9 0.9300 . ?
C10 N3 1.346(8) . ?
C10 C17 1.386(8) . ?
C10 C11 1.475(8) . ?
C11 C12 1.385(9) . ?
C11 C16 1.399(9) . ?
C12 C13 1.395(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.359(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.367(9) . ?
C17 H17 0.9300 . ?
C18 N4 1.356(8) . ?
C18 H18 0.9300 . ?
C19 N5 1.320(7) . ?
C19 C26 1.411(9) . ?
C19 C20 1.493(8) . ?
C20 C21 1.370(9) . ?
C20 C25 1.374(9) . ?
C21 C22 1.391(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.365(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.351(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.364(10) . ?
C26 H26 0.9300 . ?
C27 N6 1.357(8) . ?
C27 H27 0.9300 . ?
C28 N7 1.325(8) . ?
C28 C29 1.376(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.350(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.399(10) . ?
C30 H30 0.9300 . ?
C31 C41 1.415(8) . ?
C31 C32 1.435(9) . ?
C32 N9 1.348(8) . ?
C32 C35 1.392(9) . ?
C33 N9 1.297(10) . ?
C33 C34 1.358(12) . ?
C33 H33 0.9300 . ?
C34 N10 1.322(10) . ?
C34 H34 0.9300 . ?
C35 N10 1.370(8) . ?
C35 C36 1.473(9) . ?
C36 C37 1.386(9) . ?
C36 C40 1.406(8) . ?
C37 C38 1.339(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.390(9) . ?
C38 H38 0.9300 . ?
C39 N8 1.316(8) . ?
C39 H39 0.9300 . ?
C40 N8 1.374(7) . ?
C40 C41 1.442(8) . ?
C41 N7 1.356(8) . ?
B1 N2 1.528(9) . ?
B1 N4 1.530(9) . ?
B1 N6 1.561(9) . ?
B1 H1 0.9800 . ?
N1 N2 1.361(7) . ?
N3 N4 1.360(6) . ?
N5 N6 1.365(6) . ?
O1 Cl1 1.412(7) . ?
O2 Cl1 1.412(6) . ?
O3 Cl1 1.384(7) . ?
O4 Cl1 1.393(8) . ?
