#------------------------------------------------------------------------------
#$Date: 2016-12-06 02:24:02 +0200 (Tue, 06 Dec 2016) $
#$Revision: 188944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/06/2020609.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020609
loop_
_publ_author_name
'Green, William L.'
'Sirianni, Eric R.'
'Yap, Glenn P. A.'
'Riordan, Charles G.'
_publ_section_title
;
 Steric and electronic factor comparisons in
 hydrotris(3-phenylpyrazolyl)borate nickel(II) aryloxides
;
_journal_coeditor_code           FO3002
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              791
_journal_page_last               796
_journal_paper_doi               10.1107/S2053229616001789
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ni (C27 H22 B N6) (C8 H9 O)]'
_chemical_formula_moiety         'C35 H31 B N6 Ni O'
_chemical_formula_sum            'C35 H31 B N6 Ni O'
_chemical_formula_weight         621.18
_chemical_name_systematic
(2,6-Dimethylphenolato-κO)[hydrotris(3-phenylpyrazolyl-κN²)borato]nickel(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.698(6)
_cell_angle_beta                 93.037(4)
_cell_angle_gamma                119.345(3)
_cell_formula_units_Z            4
_cell_length_a                   11.690(3)
_cell_length_b                   11.844(4)
_cell_length_c                   25.618(6)
_cell_measurement_reflns_used    956
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.46
_cell_volume                     3081.2(15)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2002)
;
_computing_publication_material
;
Mercury (Macrae et al.,  2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS Apex'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            41586
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         0.798
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.229
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         15266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0556P)²+0.0842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                10889
_reflns_number_total             15266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            fo3002sup1.cif
_cod_data_source_block           cpd4
_cod_depositor_comments
'Adding full bibliography for 2020609--2020613.cif.'
_cod_original_cell_volume        3081.1(14)
_cod_database_code               2020609
_cod_database_fobs_code          2020609
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.862
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ni Ni1 0.20266(2) 0.28872(2) 0.32572(2) 0.03260(8) Uani d 1
Ni Ni2 0.86128(2) 0.60993(2) 0.17419(2) 0.03443(8) Uani d 1
B B1 0.1845(2) 0.2384(2) 0.20859(9) 0.0384(5) Uani d 1
H H1 0.181(2) 0.218(2) 0.1661(8) 0.046 Uiso d 1
B B2 0.8734(3) 0.5966(3) 0.29189(10) 0.0426(6) Uani d 1
H H2 0.880(2) 0.594(2) 0.3339(9) 0.051 Uiso d 1
O O1 0.20652(14) 0.32746(14) 0.39496(5) 0.0416(3) Uani d 1
O O2 0.87624(15) 0.63848(15) 0.10522(5) 0.0452(4) Uani d 1
N N1 0.04499(15) 0.25329(15) 0.27724(6) 0.0331(4) Uani d 1
N N2 0.06216(16) 0.24227(16) 0.22510(6) 0.0359(4) Uani d 1
N N3 0.22433(15) 0.14592(16) 0.29091(6) 0.0351(4) Uani d 1
N N4 0.19584(15) 0.13105(16) 0.23782(6) 0.0366(4) Uani d 1
N N5 0.33299(15) 0.41053(16) 0.27808(6) 0.0350(4) Uani d 1
N N6 0.30608(16) 0.36958(17) 0.22620(6) 0.0368(4) Uani d 1
N N7 0.84815(16) 0.73652(15) 0.22477(6) 0.0358(4) Uani d 1
N N8 0.86444(17) 0.71676(16) 0.27651(6) 0.0390(4) Uani d 1
N N9 1.01163(16) 0.61204(16) 0.21720(7) 0.0384(4) Uani d 1
N N10 0.99749(17) 0.60529(17) 0.26993(7) 0.0410(4) Uani d 1
N N11 0.73711(16) 0.45452(16) 0.21196(6) 0.0365(4) Uani d 1
N N12 0.75231(17) 0.47488(17) 0.26530(7) 0.0400(4) Uani d 1
C C1 -0.07449(19) 0.24463(19) 0.27892(8) 0.0349(4) Uani d 1
C C2 -0.1307(2) 0.2301(2) 0.22814(9) 0.0441(5) Uani d 1
H H2A -0.2137 0.2225 0.2180 0.053 Uiso calc 1
C C3 -0.0418(2) 0.2291(2) 0.19582(8) 0.0422(5) Uani d 1
H H3A -0.0524 0.2204 0.1586 0.051 Uiso calc 1
C C4 -0.0712(2) 0.3229(2) 0.37148(8) 0.0413(5) Uani d 1
H H4A 0.0192 0.3856 0.3708 0.050 Uiso calc 1
C C5 -0.1359(2) 0.3146(2) 0.41662(9) 0.0508(6) Uani d 1
H H5A -0.0894 0.3703 0.4468 0.061 Uiso calc 1
C C6 -0.2678(2) 0.2250(3) 0.41714(10) 0.0559(6) Uani d 1
H H6A -0.3124 0.2199 0.4477 0.067 Uiso calc 1
C C7 -0.3352(2) 0.1434(2) 0.37388(10) 0.0551(6) Uani d 1
H H7A -0.4260 0.0820 0.3745 0.066 Uiso calc 1
C C8 -0.2709(2) 0.1504(2) 0.32945(9) 0.0467(5) Uani d 1
H H8A -0.3179 0.0931 0.2997 0.056 Uiso calc 1
C C9 -0.13748(19) 0.24073(19) 0.32764(8) 0.0370(5) Uani d 1
C C10 0.24211(19) 0.04679(19) 0.30469(8) 0.0372(5) Uani d 1
C C11 0.2209(2) -0.0347(2) 0.26032(9) 0.0451(5) Uani d 1
H H11A 0.2251 -0.1128 0.2588 0.054 Uiso calc 1
C C12 0.1927(2) 0.0221(2) 0.21941(9) 0.0441(5) Uani d 1
H H12A 0.1740 -0.0103 0.1838 0.053 Uiso calc 1
C C13 0.2652(3) -0.0808(2) 0.37587(11) 0.0623(7) Uani d 1
H H13A 0.2230 -0.1563 0.3526 0.075 Uiso calc 1
C C14 0.3060(3) -0.0893(3) 0.42650(13) 0.0811(9) Uani d 1
H H14A 0.2913 -0.1709 0.4375 0.097 Uiso calc 1
C C15 0.3666(3) 0.0165(3) 0.46085(11) 0.0672(8) Uani d 1
H H15A 0.3931 0.0089 0.4957 0.081 Uiso calc 1
C C16 0.3890(2) 0.1341(3) 0.44457(10) 0.0565(6) Uani d 1
H H16A 0.4318 0.2091 0.4681 0.068 Uiso calc 1
C C17 0.3492(2) 0.1438(2) 0.39382(9) 0.0468(5) Uani d 1
H H17A 0.3664 0.2263 0.3829 0.056 Uiso calc 1
C C18 0.28538(19) 0.0371(2) 0.35870(8) 0.0396(5) Uani d 1
C C19 0.44165(19) 0.5283(2) 0.28161(8) 0.0383(5) Uani d 1
C C20 0.4826(2) 0.5630(2) 0.23154(9) 0.0468(5) Uani d 1
H H20A 0.5562 0.6412 0.2226 0.056 Uiso calc 1
C C21 0.3948(2) 0.4611(2) 0.19791(9) 0.0441(5) Uani d 1
H H21A 0.3966 0.4562 0.1609 0.053 Uiso calc 1
C C22 0.5454(2) 0.7315(2) 0.33961(11) 0.0606(7) Uani d 1
H H22A 0.5260 0.7747 0.3128 0.073 Uiso calc 1
C C23 0.6141(3) 0.7996(3) 0.38590(14) 0.0766(9) Uani d 1
H H23A 0.6419 0.8895 0.3905 0.092 Uiso calc 1
C C24 0.6428(3) 0.7403(3) 0.42499(12) 0.0747(9) Uani d 1
H H24A 0.6920 0.7887 0.4563 0.090 Uiso calc 1
C C25 0.6005(3) 0.6102(3) 0.41901(11) 0.0688(8) Uani d 1
H H25A 0.6183 0.5678 0.4466 0.083 Uiso calc 1
C C26 0.5315(2) 0.5400(2) 0.37277(9) 0.0515(6) Uani d 1
H H26A 0.5027 0.4497 0.3689 0.062 Uiso calc 1
C C27 0.50444(19) 0.6002(2) 0.33229(9) 0.0403(5) Uani d 1
C C28 0.1812(2) 0.4062(2) 0.47676(9) 0.0462(5) Uani d 1
C C29 0.1214(2) 0.3801(3) 0.52394(9) 0.0538(6) Uani d 1
H H29A 0.1453 0.4494 0.5495 0.065 Uiso calc 1
C C30 0.0287(3) 0.2565(3) 0.53431(9) 0.0551(6) Uani d 1
H H30A -0.0101 0.2404 0.5669 0.066 Uiso calc 1
C C31 -0.0076(2) 0.1560(2) 0.49718(9) 0.0491(6) Uani d 1
H H31A -0.0734 0.0711 0.5042 0.059 Uiso calc 1
C C32 0.0498(2) 0.1760(2) 0.44977(8) 0.0396(5) Uani d 1
C C33 0.1473(2) 0.3026(2) 0.43997(7) 0.0369(5) Uani d 1
C C34 0.2781(3) 0.5414(3) 0.46431(11) 0.0676(8) Uani d 1
H H34A 0.2458 0.5635 0.4323 0.101 Uiso calc 1
H H34B 0.3631 0.5470 0.4591 0.101 Uiso calc 1
H H34C 0.2887 0.6023 0.4934 0.101 Uiso calc 1
C C35 0.0046(2) 0.0676(2) 0.40838(9) 0.0458(5) Uani d 1
H H35A -0.0692 -0.0111 0.4202 0.069 Uiso calc 1
H H35B 0.0773 0.0513 0.4020 0.069 Uiso calc 1
H H35C -0.0238 0.0917 0.3759 0.069 Uiso calc 1
C C36 0.83147(19) 0.84080(19) 0.22426(8) 0.0375(5) Uani d 1
C C37 0.8392(2) 0.8885(2) 0.27548(9) 0.0465(5) Uani d 1
H H37A 0.8316 0.9618 0.2863 0.056 Uiso calc 1
C C38 0.8597(2) 0.8079(2) 0.30682(9) 0.0463(5) Uani d 1
H H38A 0.8692 0.8154 0.3440 0.056 Uiso calc 1
C C39 0.7013(2) 0.9221(2) 0.17510(10) 0.0506(6) Uani d 1
H H39A 0.6532 0.9110 0.2051 0.061 Uiso calc 1
C C40 0.6720(2) 0.9706(2) 0.13092(11) 0.0569(7) Uani d 1
H H40A 0.6049 0.9938 0.1309 0.068 Uiso calc 1
C C41 0.7397(3) 0.9850(2) 0.08733(11) 0.0591(7) Uani d 1
H H41A 0.7186 1.0174 0.0570 0.071 Uiso calc 1
C C42 0.8385(3) 0.9529(2) 0.08718(10) 0.0534(6) Uani d 1
H H42A 0.8848 0.9628 0.0568 0.064 Uiso calc 1
C C43 0.8700(2) 0.90620(19) 0.13157(8) 0.0426(5) Uani d 1
H H43A 0.9390 0.8856 0.1316 0.051 Uiso calc 1
C C44 0.8014(2) 0.88934(19) 0.17599(8) 0.0390(5) Uani d 1
C C45 1.1274(2) 0.6172(2) 0.20979(9) 0.0428(5) Uani d 1
C C46 1.1873(2) 0.6154(2) 0.25811(10) 0.0526(6) Uani d 1
H H46A 1.2701 0.6194 0.2644 0.063 Uiso calc 1
C C47 1.1026(2) 0.6067(2) 0.29433(10) 0.0484(6) Uani d 1
H H47A 1.1158 0.6023 0.3310 0.058 Uiso calc 1
C C48 1.3022(2) 0.6918(3) 0.14700(11) 0.0601(7) Uani d 1
H H48A 1.3624 0.7547 0.1731 0.072 Uiso calc 1
C C49 1.3450(3) 0.6789(3) 0.09911(13) 0.0720(8) Uani d 1
H H49A 1.4342 0.7339 0.0923 0.086 Uiso calc 1
C C50 1.2609(3) 0.5883(3) 0.06176(12) 0.0726(8) Uani d 1
H H50A 1.2917 0.5780 0.0293 0.087 Uiso calc 1
C C51 1.1317(3) 0.5119(3) 0.07097(12) 0.0740(8) Uani d 1
H H51A 1.0723 0.4501 0.0445 0.089 Uiso calc 1
C C52 1.0867(3) 0.5238(2) 0.11837(11) 0.0606(7) Uani d 1
H H52A 0.9967 0.4700 0.1243 0.073 Uiso calc 1
C C53 1.1718(2) 0.6135(2) 0.15723(10) 0.0461(5) Uani d 1
C C54 0.63004(19) 0.3367(2) 0.20065(8) 0.0382(5) Uani d 1
C C55 0.5752(2) 0.2840(2) 0.24730(9) 0.0476(6) Uani d 1
H H55A 0.4985 0.2033 0.2510 0.057 Uiso calc 1
C C56 0.6555(2) 0.3733(2) 0.28646(10) 0.0482(6) Uani d 1
H H56A 0.6443 0.3647 0.3229 0.058 Uiso calc 1
C C57 0.4645(2) 0.1802(3) 0.13250(12) 0.0686(8) Uani d 1
H H57A 0.3988 0.1567 0.1567 0.082 Uiso calc 1
C C58 0.4313(3) 0.1196(3) 0.08327(15) 0.0912(11) Uani d 1
H H58A 0.3427 0.0547 0.0739 0.109 Uiso calc 1
C C59 0.5229(3) 0.1505(3) 0.04732(13) 0.0784(9) Uani d 1
H H59A 0.4985 0.1081 0.0132 0.094 Uiso calc 1
C C60 0.6501(3) 0.2434(3) 0.06130(10) 0.0609(7) Uani d 1
H H60A 0.7149 0.2659 0.0368 0.073 Uiso calc 1
C C61 0.6851(2) 0.3049(2) 0.11100(9) 0.0488(6) Uani d 1
H H61A 0.7741 0.3686 0.1202 0.059 Uiso calc 1
C C62 0.5928(2) 0.2752(2) 0.14742(9) 0.0418(5) Uani d 1
C C63 0.7010(2) 0.6333(2) 0.05087(8) 0.0414(5) Uani d 1
C C64 0.6613(3) 0.6650(2) 0.00417(9) 0.0528(6) Uani d 1
H H64A 0.5715 0.6416 -0.0028 0.063 Uiso calc 1
C C65 0.7496(3) 0.7298(3) -0.03226(10) 0.0624(7) Uani d 1
H H65A 0.7202 0.7485 -0.0645 0.075 Uiso calc 1
C C66 0.8797(3) 0.7671(2) -0.02195(9) 0.0607(7) Uani d 1
H H66A 0.9402 0.8129 -0.0471 0.073 Uiso calc 1
C C67 0.9260(2) 0.7394(2) 0.02488(9) 0.0485(6) Uani d 1
C C68 0.8344(2) 0.6692(2) 0.06093(8) 0.0400(5) Uani d 1
C C69 0.6051(2) 0.5684(2) 0.09144(9) 0.0500(6) Uani d 1
H H69A 0.5175 0.5517 0.0783 0.075 Uiso calc 1
H H69B 0.6336 0.6252 0.1236 0.075 Uiso calc 1
H H69C 0.6015 0.4862 0.0989 0.075 Uiso calc 1
C C70 1.0695(3) 0.7853(3) 0.03796(12) 0.0709(8) Uani d 1
H H70A 1.1210 0.8403 0.0107 0.106 Uiso calc 1
H H70B 1.0832 0.7102 0.0398 0.106 Uiso calc 1
H H70D 1.0978 0.8353 0.0718 0.106 Uiso calc 1
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'
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_publ_flag
O1 Ni1 N5 123.47(7) ?
O1 Ni1 N3 128.71(7) ?
N5 Ni1 N3 87.41(7) ?
O1 Ni1 N1 120.17(6) ?
N5 Ni1 N1 93.71(7) ?
N3 Ni1 N1 93.78(7) ?
O2 Ni2 N9 119.23(7) ?
O2 Ni2 N11 131.91(7) ?
N9 Ni2 N11 88.22(7) ?
O2 Ni2 N7 120.81(7) ?
N9 Ni2 N7 93.60(7) ?
N11 Ni2 N7 93.09(7) ?
N2 B1 N6 108.06(18) ?
N2 B1 N4 108.55(17) ?
N6 B1 N4 108.12(17) ?
N8 B2 N10 108.14(18) ?
N8 B2 N12 108.21(19) ?
N10 B2 N12 107.98(18) ?
C33 O1 Ni1 149.92(14) y
C68 O2 Ni2 149.29(14) y
C1 N1 N2 105.83(15) ?
C1 N1 Ni1 139.98(14) ?
N2 N1 Ni1 114.00(11) ?
C3 N2 N1 110.11(16) ?
C3 N2 B1 129.69(18) ?
N1 N2 B1 120.09(16) ?
C10 N3 N4 107.12(16) ?
C10 N3 Ni1 138.62(14) ?
N4 N3 Ni1 113.51(12) ?
C12 N4 N3 109.11(17) ?
C12 N4 B1 130.71(18) ?
N3 N4 B1 119.95(16) ?
C19 N5 N6 106.81(16) ?
C19 N5 Ni1 138.30(14) ?
N6 N5 Ni1 114.83(12) ?
C21 N6 N5 109.68(17) ?
C21 N6 B1 130.35(18) ?
N5 N6 B1 119.90(15) ?
C36 N7 N8 106.27(16) ?
C36 N7 Ni2 139.69(14) ?
N8 N7 Ni2 114.00(12) ?
C38 N8 N7 109.72(17) ?
C38 N8 B2 129.70(19) ?
N7 N8 B2 120.37(16) ?
C45 N9 N10 106.64(17) ?
C45 N9 Ni2 138.65(15) ?
N10 N9 Ni2 114.70(12) ?
C47 N10 N9 109.33(18) ?
C47 N10 B2 130.61(19) ?
N9 N10 B2 120.06(17) ?
C54 N11 N12 106.79(16) ?
C54 N11 Ni2 138.81(14) ?
N12 N11 Ni2 113.87(12) ?
C56 N12 N11 109.47(18) ?
C56 N12 B2 130.10(19) ?
N11 N12 B2 120.29(16) ?
N1 C1 C2 109.56(18) ?
N1 C1 C9 124.07(18) ?
C2 C1 C9 126.20(19) ?
C3 C2 C1 105.78(19) ?
N2 C3 C2 108.71(19) ?
C9 C4 C5 120.7(2) ?
C6 C5 C4 119.6(2) ?
C7 C6 C5 120.5(2) ?
C6 C7 C8 120.0(2) ?
C7 C8 C9 120.8(2) ?
C4 C9 C8 118.5(2) ?
C4 C9 C1 123.14(19) ?
C8 C9 C1 118.4(2) ?
N3 C10 C11 109.40(19) ?
N3 C10 C18 122.22(18) ?
C11 C10 C18 128.3(2) ?
C12 C11 C10 105.4(2) ?
N4 C12 C11 108.97(19) ?
C14 C13 C18 120.6(3) ?
C15 C14 C13 121.4(3) ?
C14 C15 C16 119.1(3) ?
C15 C16 C17 120.0(3) ?
C18 C17 C16 121.8(2) ?
C17 C18 C13 117.2(2) ?
C17 C18 C10 122.01(19) ?
C13 C18 C10 120.8(2) ?
N5 C19 C20 109.24(19) ?
N5 C19 C27 122.27(18) ?
C20 C19 C27 128.4(2) ?
C21 C20 C19 105.88(19) ?
N6 C21 C20 108.37(19) ?
C23 C22 C27 120.1(3) ?
C24 C23 C22 121.1(3) ?
C23 C24 C25 119.6(3) ?
C24 C25 C26 120.2(3) ?
C27 C26 C25 120.6(3) ?
C26 C27 C22 118.3(2) ?
C26 C27 C19 120.5(2) ?
C22 C27 C19 121.0(2) ?
C29 C28 C33 118.7(2) ?
C29 C28 C34 121.7(2) ?
C33 C28 C34 119.6(2) ?
C30 C29 C28 121.4(2) ?
C29 C30 C31 119.5(2) ?
C30 C31 C32 121.5(2) ?
C31 C32 C33 118.6(2) ?
C31 C32 C35 121.2(2) ?
C33 C32 C35 120.12(19) ?
O1 C33 C28 118.65(19) ?
O1 C33 C32 121.17(18) ?
C28 C33 C32 120.15(19) ?
N7 C36 C37 109.63(19) ?
N7 C36 C44 123.56(19) ?
C37 C36 C44 126.71(19) ?
C38 C37 C36 105.70(19) ?
N8 C38 C37 108.7(2) ?
C40 C39 C44 120.6(2) ?
C41 C40 C39 120.0(2) ?
C40 C41 C42 120.5(2) ?
C41 C42 C43 119.9(2) ?
C42 C43 C44 120.5(2) ?
C43 C44 C39 118.5(2) ?
C43 C44 C36 122.69(19) ?
C39 C44 C36 118.8(2) ?
N9 C45 C46 109.3(2) ?
N9 C45 C53 122.7(2) ?
C46 C45 C53 127.8(2) ?
C47 C46 C45 105.7(2) ?
N10 C47 C46 109.0(2) ?
C49 C48 C53 120.4(3) ?
C50 C49 C48 120.6(3) ?
C49 C50 C51 119.7(3) ?
C50 C51 C52 120.6(3) ?
C51 C52 C53 120.4(2) ?
C52 C53 C48 118.3(2) ?
C52 C53 C45 120.4(2) ?
C48 C53 C45 121.0(2) ?
N11 C54 C55 109.1(2) ?
N11 C54 C62 122.13(18) ?
C55 C54 C62 128.4(2) ?
C56 C55 C54 105.5(2) ?
N12 C56 C55 109.1(2) ?
C58 C57 C62 120.8(3) ?
C59 C58 C57 121.4(3) ?
C58 C59 C60 118.8(3) ?
C59 C60 C61 120.4(3) ?
C62 C61 C60 121.2(2) ?
C61 C62 C57 117.4(2) ?
C61 C62 C54 121.45(19) ?
C57 C62 C54 121.1(2) ?
C64 C63 C68 119.0(2) ?
C64 C63 C69 120.7(2) ?
C68 C63 C69 120.22(19) ?
C65 C64 C63 121.2(2) ?
C66 C65 C64 119.8(2) ?
C65 C66 C67 121.6(2) ?
C66 C67 C68 118.2(2) ?
C66 C67 C70 122.2(2) ?
C68 C67 C70 119.6(2) ?
O2 C68 C67 119.0(2) ?
O2 C68 C63 120.76(19) ?
C67 C68 C63 120.2(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 1.8116(14) y
Ni1 N5 2.0097(16) ?
Ni1 N3 2.0186(17) ?
Ni1 N1 2.0210(16) ?
Ni2 O2 1.8100(15) y
Ni2 N9 2.0135(17) ?
Ni2 N11 2.0166(17) ?
Ni2 N7 2.0205(17) ?
B1 N2 1.534(3) ?
B1 N6 1.538(3) ?
B1 N4 1.551(3) ?
B2 N8 1.539(3) ?
B2 N10 1.541(3) ?
B2 N12 1.545(3) ?
O1 C33 1.342(2) ?
O2 C68 1.341(2) ?
N1 C1 1.353(2) ?
N1 N2 1.373(2) ?
N2 C3 1.332(3) ?
N3 C10 1.342(3) ?
N3 N4 1.368(2) ?
N4 C12 1.343(3) ?
N5 C19 1.346(2) ?
N5 N6 1.367(2) ?
N6 C21 1.342(3) ?
N7 C36 1.342(3) ?
N7 N8 1.372(2) ?
N8 C38 1.336(3) ?
N9 C45 1.348(3) ?
N9 N10 1.369(2) ?
N10 C47 1.341(3) ?
N11 C54 1.350(3) ?
N11 N12 1.367(2) ?
N12 C56 1.338(3) ?
C1 C2 1.393(3) ?
C1 C9 1.473(3) ?
C2 C3 1.367(3) ?
C4 C9 1.383(3) ?
C4 C5 1.395(3) ?
C5 C6 1.380(3) ?
C6 C7 1.372(4) ?
C7 C8 1.379(3) ?
C8 C9 1.398(3) ?
C10 C11 1.398(3) ?
C10 C18 1.475(3) ?
C11 C12 1.372(3) ?
C13 C14 1.382(4) ?
C13 C18 1.386(3) ?
C14 C15 1.358(4) ?
C15 C16 1.368(4) ?
C16 C17 1.384(3) ?
C17 C18 1.379(3) ?
C19 C20 1.395(3) ?
C19 C27 1.473(3) ?
C20 C21 1.372(3) ?
C22 C23 1.382(4) ?
C22 C27 1.389(3) ?
C23 C24 1.359(4) ?
C24 C25 1.368(4) ?
C25 C26 1.389(3) ?
C26 C27 1.383(3) ?
C28 C29 1.395(3) ?
C28 C33 1.402(3) ?
C28 C34 1.497(3) ?
C29 C30 1.374(4) ?
C30 C31 1.377(3) ?
C31 C32 1.389(3) ?
C32 C33 1.410(3) ?
C32 C35 1.499(3) ?
C36 C37 1.394(3) ?
C36 C44 1.475(3) ?
C37 C38 1.365(3) ?
C39 C40 1.385(3) ?
C39 C44 1.401(3) ?
C40 C41 1.369(4) ?
C41 C42 1.382(4) ?
C42 C43 1.388(3) ?
C43 C44 1.389(3) ?
C45 C46 1.396(3) ?
C45 C53 1.476(3) ?
C46 C47 1.363(3) ?
C48 C49 1.382(4) ?
C48 C53 1.387(3) ?
C49 C50 1.356(4) ?
C50 C51 1.366(4) ?
C51 C52 1.379(4) ?
C52 C53 1.381(3) ?
C54 C55 1.400(3) ?
C54 C62 1.465(3) ?
C55 C56 1.368(3) ?
C57 C58 1.370(4) ?
C57 C62 1.386(3) ?
C58 C59 1.367(4) ?
C59 C60 1.366(4) ?
C60 C61 1.385(3) ?
C61 C62 1.383(3) ?
C63 C64 1.388(3) ?
C63 C68 1.408(3) ?
C63 C69 1.501(3) ?
C64 C65 1.376(3) ?
C65 C66 1.368(4) ?
C66 C67 1.403(3) ?
C67 C68 1.403(3) ?
C67 C70 1.502(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
N5 Ni1 O1 C33 164.8(2)
N3 Ni1 O1 C33 -77.8(3)
N1 Ni1 O1 C33 46.5(3)
N9 Ni2 O2 C68 -163.0(3)
N11 Ni2 O2 C68 80.0(3)
N7 Ni2 O2 C68 -48.3(3)
C1 N1 N2 C3 0.8(2)
Ni1 N1 N2 C3 -175.22(13)
C1 N1 N2 B1 -175.72(18)
Ni1 N1 N2 B1 8.3(2)
N6 B1 N2 C3 119.9(2)
N4 B1 N2 C3 -123.1(2)
N6 B1 N2 N1 -64.4(2)
N4 B1 N2 N1 52.6(2)
C10 N3 N4 C12 1.6(2)
Ni1 N3 N4 C12 -170.37(13)
C10 N3 N4 B1 -173.45(16)
Ni1 N3 N4 B1 14.6(2)
N2 B1 N4 C12 118.2(2)
N6 B1 N4 C12 -124.8(2)
N2 B1 N4 N3 -67.9(2)
N6 B1 N4 N3 49.0(2)
C19 N5 N6 C21 -1.1(2)
Ni1 N5 N6 C21 176.62(13)
C19 N5 N6 B1 -178.44(18)
Ni1 N5 N6 B1 -0.7(2)
N2 B1 N6 C21 -117.2(2)
N4 B1 N6 C21 125.5(2)
N2 B1 N6 N5 59.5(2)
N4 B1 N6 N5 -57.8(2)
C36 N7 N8 C38 -0.9(2)
Ni2 N7 N8 C38 177.40(14)
C36 N7 N8 B2 174.31(18)
Ni2 N7 N8 B2 -7.4(2)
N10 B2 N8 C38 -122.4(2)
N12 B2 N8 C38 120.9(2)
N10 B2 N8 N7 63.5(2)
N12 B2 N8 N7 -53.2(2)
C45 N9 N10 C47 0.2(2)
Ni2 N9 N10 C47 179.66(14)
C45 N9 N10 B2 -179.33(19)
Ni2 N9 N10 B2 0.2(2)
N8 B2 N10 C47 121.9(2)
N12 B2 N10 C47 -121.2(2)
N8 B2 N10 N9 -58.7(2)
N12 B2 N10 N9 58.1(2)
C54 N11 N12 C56 -1.2(2)
Ni2 N11 N12 C56 172.05(14)
C54 N11 N12 B2 174.80(18)
Ni2 N11 N12 B2 -11.9(2)
N8 B2 N12 C56 -118.9(2)
N10 B2 N12 C56 124.3(2)
N8 B2 N12 N11 66.1(2)
N10 B2 N12 N11 -50.8(2)
N2 N1 C1 C2 -0.8(2)
Ni1 N1 C1 C2 173.50(16)
N2 N1 C1 C9 174.65(18)
Ni1 N1 C1 C9 -11.0(3)
N1 C1 C2 C3 0.6(2)
C9 C1 C2 C3 -174.8(2)
N1 N2 C3 C2 -0.4(2)
B1 N2 C3 C2 175.6(2)
C1 C2 C3 N2 -0.1(2)
C9 C4 C5 C6 -1.1(3)
C4 C5 C6 C7 0.7(4)
C5 C6 C7 C8 0.1(4)
C6 C7 C8 C9 -0.5(3)
C5 C4 C9 C8 0.8(3)
C5 C4 C9 C1 -179.86(19)
C7 C8 C9 C4 0.1(3)
C7 C8 C9 C1 -179.4(2)
N1 C1 C9 C4 45.0(3)
C2 C1 C9 C4 -140.3(2)
N1 C1 C9 C8 -135.6(2)
C2 C1 C9 C8 39.1(3)
N4 N3 C10 C11 -1.8(2)
Ni1 N3 C10 C11 167.01(16)
N4 N3 C10 C18 174.80(17)
Ni1 N3 C10 C18 -16.4(3)
N3 C10 C11 C12 1.4(2)
C18 C10 C11 C12 -175.00(19)
N3 N4 C12 C11 -0.8(2)
B1 N4 C12 C11 173.58(19)
C10 C11 C12 N4 -0.3(2)
C18 C13 C14 C15 0.0(5)
C13 C14 C15 C16 -0.8(5)
C14 C15 C16 C17 0.4(4)
C15 C16 C17 C18 0.8(4)
C16 C17 C18 C13 -1.6(3)
C16 C17 C18 C10 179.6(2)
C14 C13 C18 C17 1.1(4)
C14 C13 C18 C10 180.0(2)
N3 C10 C18 C17 -21.0(3)
C11 C10 C18 C17 155.0(2)
N3 C10 C18 C13 160.2(2)
C11 C10 C18 C13 -23.8(3)
N6 N5 C19 C20 0.9(2)
Ni1 N5 C19 C20 -175.97(16)
N6 N5 C19 C27 -176.68(18)
Ni1 N5 C19 C27 6.4(3)
N5 C19 C20 C21 -0.4(2)
C27 C19 C20 C21 177.0(2)
N5 N6 C21 C20 0.9(2)
B1 N6 C21 C20 177.8(2)
C19 C20 C21 N6 -0.3(3)
C27 C22 C23 C24 -0.1(4)
C22 C23 C24 C25 -1.5(4)
C23 C24 C25 C26 1.7(4)
C24 C25 C26 C27 -0.2(4)
C25 C26 C27 C22 -1.4(3)
C25 C26 C27 C19 174.6(2)
C23 C22 C27 C26 1.6(4)
C23 C22 C27 C19 -174.4(2)
N5 C19 C27 C26 49.1(3)
C20 C19 C27 C26 -128.0(2)
N5 C19 C27 C22 -135.0(2)
C20 C19 C27 C22 47.9(3)
C33 C28 C29 C30 -1.5(4)
C34 C28 C29 C30 177.4(2)
C28 C29 C30 C31 -0.9(4)
C29 C30 C31 C32 1.6(4)
C30 C31 C32 C33 0.0(3)
C30 C31 C32 C35 -176.6(2)
Ni1 O1 C33 C28 -149.9(2)
Ni1 O1 C33 C32 28.1(4)
C29 C28 C33 O1 -178.91(19)
C34 C28 C33 O1 2.2(3)
C29 C28 C33 C32 3.1(3)
C34 C28 C33 C32 -175.8(2)
C31 C32 C33 O1 179.68(19)
C35 C32 C33 O1 -3.6(3)
C31 C32 C33 C28 -2.4(3)
C35 C32 C33 C28 174.3(2)
N8 N7 C36 C37 0.9(2)
Ni2 N7 C36 C37 -176.66(16)
N8 N7 C36 C44 -175.60(18)
Ni2 N7 C36 C44 6.8(3)
N7 C36 C37 C38 -0.6(2)
C44 C36 C37 C38 175.8(2)
N7 N8 C38 C37 0.5(3)
B2 N8 C38 C37 -174.1(2)
C36 C37 C38 N8 0.1(3)
C44 C39 C40 C41 1.0(4)
C39 C40 C41 C42 -0.7(4)
C40 C41 C42 C43 -0.3(4)
C41 C42 C43 C44 1.1(3)
C42 C43 C44 C39 -0.8(3)
C42 C43 C44 C36 -179.61(19)
C40 C39 C44 C43 -0.2(3)
C40 C39 C44 C36 178.6(2)
N7 C36 C44 C43 -47.3(3)
C37 C36 C44 C43 136.8(2)
N7 C36 C44 C39 133.9(2)
C37 C36 C44 C39 -42.0(3)
N10 N9 C45 C46 -0.7(2)
Ni2 N9 C45 C46 179.97(16)
N10 N9 C45 C53 174.42(18)
Ni2 N9 C45 C53 -4.9(3)
N9 C45 C46 C47 1.0(3)
C53 C45 C46 C47 -173.8(2)
N9 N10 C47 C46 0.5(2)
B2 N10 C47 C46 179.9(2)
C45 C46 C47 N10 -0.9(3)
C53 C48 C49 C50 -1.0(4)
C48 C49 C50 C51 2.0(5)
C49 C50 C51 C52 -1.6(5)
C50 C51 C52 C53 0.2(4)
C51 C52 C53 C48 0.9(4)
C51 C52 C53 C45 -173.6(2)
C49 C48 C53 C52 -0.5(4)
C49 C48 C53 C45 174.0(2)
N9 C45 C53 C52 -45.9(3)
C46 C45 C53 C52 128.3(3)
N9 C45 C53 C48 139.7(2)
C46 C45 C53 C48 -46.1(3)
N12 N11 C54 C55 1.6(2)
Ni2 N11 C54 C55 -169.00(16)
N12 N11 C54 C62 -172.36(17)
Ni2 N11 C54 C62 17.0(3)
N11 C54 C55 C56 -1.4(2)
C62 C54 C55 C56 172.1(2)
N11 N12 C56 C55 0.3(2)
B2 N12 C56 C55 -175.2(2)
C54 C55 C56 N12 0.7(2)
C62 C57 C58 C59 0.0(5)
C57 C58 C59 C60 0.3(5)
C58 C59 C60 C61 0.0(4)
C59 C60 C61 C62 -0.7(4)
C60 C61 C62 C57 1.0(3)
C60 C61 C62 C54 177.9(2)
C58 C57 C62 C61 -0.7(4)
C58 C57 C62 C54 -177.6(3)
N11 C54 C62 C61 25.6(3)
C55 C54 C62 C61 -147.1(2)
N11 C54 C62 C57 -157.6(2)
C55 C54 C62 C57 29.7(3)
C68 C63 C64 C65 0.4(3)
C69 C63 C64 C65 177.0(2)
C63 C64 C65 C66 -1.8(4)
C64 C65 C66 C67 0.9(4)
C65 C66 C67 C68 1.4(4)
C65 C66 C67 C70 -176.9(2)
Ni2 O2 C68 C67 147.2(2)
Ni2 O2 C68 C63 -31.9(4)
C66 C67 C68 O2 178.1(2)
C70 C67 C68 O2 -3.6(3)
C66 C67 C68 C63 -2.8(3)
C70 C67 C68 C63 175.6(2)
C64 C63 C68 O2 -178.94(19)
C69 C63 C68 O2 4.4(3)
C64 C63 C68 C67 2.0(3)
C69 C63 C68 C67 -174.7(2)
