#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:23:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179841 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/37/7013745.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_7013745
loop_
_publ_author_name
'Rheingold, Arnold L.'
'Liable-Sands, Louise M'
'Golen, James A.'
'Yap, Glenn P. A.'
'Trofimenko, Swiatoslaw'
_publ_section_title
;
 The coordination chemistry of the
 hydrotris(3-diphenylmethylpyrazol-1-yl)borate (Tp(CHPh2)) ligand.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              598
_journal_page_last               604
_journal_paper_doi               10.1039/b313785f
_journal_year                    2004
_chemical_formula_sum            'C58 H61 B N10 Ni O3 S'
_chemical_formula_weight         1047.75
_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                 102.506(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1721(8)
_cell_length_b                   20.9729(14)
_cell_length_c                   21.7412(15)
_cell_measurement_temperature    173(2)
_cell_volume                     5418.5(6)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.836
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25677
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.8766
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0632P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                6895
_reflns_number_total             10411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b313785f.txt
_cod_data_source_block           trof106
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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        5418.5(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013745
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 -1.73294(2) 0.098532(13) 0.792358(16) 0.02074(10) Uani 1 1 d . . .
S1 S -1.48824(7) 0.23260(5) 0.70585(6) 0.0777(4) Uani 1 1 d . . .
O1 O -1.63287(14) 0.14562(8) 0.86923(9) 0.0271(4) Uani 1 1 d . . .
O2 O -1.83076(14) 0.18166(7) 0.77588(9) 0.0273(4) Uani 1 1 d . . .
N1 N -1.83926(16) 0.06207(9) 0.85082(10) 0.0222(5) Uani 1 1 d . . .
N2 N -1.86896(16) -0.00077(9) 0.84106(10) 0.0227(5) Uani 1 1 d . . .
N3 N -1.63257(17) 0.14165(9) 0.73893(11) 0.0272(5) Uani 1 1 d . . .
N4 N -1.52756(18) 0.15284(10) 0.96847(11) 0.0306(6) Uani 1 1 d . . .
N5 N -1.8388(2) 0.28942(9) 0.77070(11) 0.0355(6) Uani 1 1 d . . .
N21 N -1.63696(16) 0.01367(8) 0.80841(10) 0.0221(5) Uani 1 1 d . . .
N22 N -1.69582(16) -0.04193(8) 0.80717(10) 0.0235(5) Uani 1 1 d . . .
N41 N -1.84123(17) 0.05117(8) 0.71691(10) 0.0217(5) Uani 1 1 d . . .
N42 N -1.86784(16) -0.01073(8) 0.72760(10) 0.0228(5) Uani 1 1 d . . .
C1 C -1.9067(2) 0.08660(11) 0.88595(13) 0.0242(6) Uani 1 1 d . . .
C2 C -1.9819(2) 0.04000(12) 0.89807(14) 0.0287(6) Uani 1 1 d . . .
H2A H -2.0390 0.0447 0.9214 0.034 Uiso 1 1 calc R . .
C3 C -1.9550(2) -0.01369(12) 0.86879(13) 0.0269(6) Uani 1 1 d . . .
H3B H -1.9914 -0.0538 0.8682 0.032 Uiso 1 1 calc R . .
C4 C -1.8962(2) 0.15548(11) 0.90675(13) 0.0260(6) Uani 1 1 d . . .
H4A H -1.8405 0.1752 0.8847 0.031 Uiso 1 1 calc R . .
C5 C -2.0071(2) 0.19240(12) 0.88384(14) 0.0298(7) Uani 1 1 d . . .
C6 C -2.0332(2) 0.24475(13) 0.91705(16) 0.0423(8) Uani 1 1 d . . .
H6A H -1.9840 0.2568 0.9554 0.051 Uiso 1 1 calc R . .
C7 C -2.1308(3) 0.27974(15) 0.89455(17) 0.0542(10) Uani 1 1 d . . .
H7A H -2.1478 0.3154 0.9178 0.065 Uiso 1 1 calc R . .
C8 C -2.2030(3) 0.26310(14) 0.83892(17) 0.0486(9) Uani 1 1 d . . .
H8A H -2.2692 0.2873 0.8235 0.058 Uiso 1 1 calc R . .
C9 C -2.1781(2) 0.21072(14) 0.80582(16) 0.0430(8) Uani 1 1 d . . .
H9A H -2.2279 0.1983 0.7678 0.052 Uiso 1 1 calc R . .
C10 C -2.0802(2) 0.17615(13) 0.82820(14) 0.0353(7) Uani 1 1 d . . .
H10A H -2.0632 0.1407 0.8047 0.042 Uiso 1 1 calc R . .
C11 C -1.8462(2) 0.16305(11) 0.97743(13) 0.0258(6) Uani 1 1 d . . .
C12 C -1.7644(2) 0.20962(12) 0.99727(14) 0.0316(7) Uani 1 1 d . . .
H12A H -1.7430 0.2367 0.9669 0.038 Uiso 1 1 calc R . .
C13 C -1.7136(2) 0.21721(13) 1.06052(15) 0.0353(8) Uani 1 1 d . . .
H13A H -1.6581 0.2493 1.0728 0.042 Uiso 1 1 calc R . .
C14 C -1.7432(2) 0.17849(13) 1.10559(15) 0.0358(7) Uani 1 1 d . . .
H14A H -1.7084 0.1834 1.1488 0.043 Uiso 1 1 calc R . .
C15 C -1.8248(2) 0.13223(13) 1.08650(15) 0.0379(7) Uani 1 1 d . . .
H15A H -1.8458 0.1051 1.1170 0.046 Uiso 1 1 calc R . .
C16 C -1.8760(2) 0.12495(12) 1.02366(14) 0.0323(7) Uani 1 1 d . . .
H16A H -1.9326 0.0934 1.0118 0.039 Uiso 1 1 calc R . .
C21 C -1.5294(2) -0.00298(11) 0.81180(13) 0.0230(6) Uani 1 1 d . . .
C22 C -1.5198(2) -0.06954(11) 0.81197(13) 0.0290(6) Uani 1 1 d . . .
H22A H -1.4534 -0.0939 0.8137 0.035 Uiso 1 1 calc R . .
C23 C -1.6261(2) -0.09189(11) 0.80906(13) 0.0267(6) Uani 1 1 d . . .
H23A H -1.6472 -0.1355 0.8085 0.032 Uiso 1 1 calc R . .
C24 C -1.43929(19) 0.04720(11) 0.81373(13) 0.0243(6) Uani 1 1 d . . .
H24A H -1.4799 0.0884 0.8021 0.029 Uiso 1 1 calc R . .
C25 C -1.3730(2) 0.03422(11) 0.76240(14) 0.0270(6) Uani 1 1 d . . .
C26 C -1.4306(2) 0.03150(13) 0.70019(16) 0.0396(8) Uani 1 1 d . . .
H26A H -1.5100 0.0368 0.6903 0.047 Uiso 1 1 calc R . .
C27 C -1.3745(3) 0.02112(14) 0.65191(16) 0.0450(8) Uani 1 1 d . . .
H27A H -1.4156 0.0189 0.6095 0.054 Uiso 1 1 calc R . .
C28 C -1.2587(3) 0.01396(13) 0.66563(16) 0.0398(8) Uani 1 1 d . . .
H28A H -1.2197 0.0071 0.6328 0.048 Uiso 1 1 calc R . .
C29 C -1.2007(2) 0.01683(12) 0.72710(16) 0.0362(7) Uani 1 1 d . . .
H29A H -1.1212 0.0120 0.7367 0.043 Uiso 1 1 calc R . .
C30 C -1.2568(2) 0.02667(12) 0.77552(15) 0.0327(7) Uani 1 1 d . . .
H30A H -1.2155 0.0282 0.8179 0.039 Uiso 1 1 calc R . .
C31 C -1.3640(2) 0.05752(11) 0.87799(13) 0.0246(6) Uani 1 1 d . . .
C32 C -1.3206(2) 0.11820(12) 0.89333(14) 0.0325(7) Uani 1 1 d . . .
H32A H -1.3419 0.1519 0.8640 0.039 Uiso 1 1 calc R . .
C33 C -1.2473(2) 0.13077(13) 0.94994(15) 0.0388(8) Uani 1 1 d . . .
H33A H -1.2178 0.1725 0.9589 0.047 Uiso 1 1 calc R . .
C34 C -1.2173(2) 0.08273(13) 0.99335(15) 0.0390(8) Uani 1 1 d . . .
H34A H -1.1674 0.0914 1.0325 0.047 Uiso 1 1 calc R . .
C35 C -1.2593(2) 0.02215(13) 0.98015(15) 0.0373(7) Uani 1 1 d . . .
H35A H -1.2389 -0.0110 1.0103 0.045 Uiso 1 1 calc R . .
C36 C -1.3319(2) 0.00947(12) 0.92263(14) 0.0322(7) Uani 1 1 d . . .
H36A H -1.3600 -0.0325 0.9136 0.039 Uiso 1 1 calc R . .
C41 C -1.8938(2) 0.06478(11) 0.65782(13) 0.0240(6) Uani 1 1 d . . .
C42 C -1.9538(2) 0.01164(11) 0.63026(14) 0.0291(6) Uani 1 1 d . . .
H42A H -1.9980 0.0082 0.5886 0.035 Uiso 1 1 calc R . .
C43 C -1.9357(2) -0.03445(11) 0.67563(13) 0.0265(6) Uani 1 1 d . . .
H43A H -1.9660 -0.0764 0.6712 0.032 Uiso 1 1 calc R . .
C44 C -1.8836(2) 0.12933(11) 0.62905(13) 0.0238(6) Uani 1 1 d . . .
H44A H -1.8269 0.1538 0.6603 0.029 Uiso 1 1 calc R . .
C45 C -1.8351(2) 0.12183(11) 0.57049(14) 0.0272(6) Uani 1 1 d . . .
C46 C -1.9013(3) 0.11745(13) 0.51011(15) 0.0387(8) Uani 1 1 d . . .
H46A H -1.9809 0.1190 0.5041 0.046 Uiso 1 1 calc R . .
C47 C -1.8524(3) 0.11083(15) 0.45823(16) 0.0511(9) Uani 1 1 d . . .
H47A H -1.8989 0.1083 0.4171 0.061 Uiso 1 1 calc R . .
C48 C -1.7368(3) 0.10789(14) 0.46603(17) 0.0481(9) Uani 1 1 d . . .
H48A H -1.7036 0.1037 0.4305 0.058 Uiso 1 1 calc R . .
C49 C -1.6709(3) 0.11108(15) 0.52556(17) 0.0469(9) Uani 1 1 d . . .
H49A H -1.5913 0.1087 0.5314 0.056 Uiso 1 1 calc R . .
C50 C -1.7191(2) 0.11768(13) 0.57715(15) 0.0360(7) Uani 1 1 d . . .
H50A H -1.6720 0.1194 0.6181 0.043 Uiso 1 1 calc R . .
C51 C -1.9936(2) 0.16775(11) 0.61814(13) 0.0269(6) Uani 1 1 d . . .
C52 C -1.9976(2) 0.22646(12) 0.58891(15) 0.0374(7) Uani 1 1 d . . .
H52A H -1.9338 0.2412 0.5744 0.045 Uiso 1 1 calc R . .
C53 C -2.0932(3) 0.26418(15) 0.58048(17) 0.0500(9) Uani 1 1 d . . .
H53A H -2.0942 0.3046 0.5607 0.060 Uiso 1 1 calc R . .
C54 C -2.1870(3) 0.24327(15) 0.60064(17) 0.0494(9) Uani 1 1 d . . .
H54A H -2.2528 0.2690 0.5943 0.059 Uiso 1 1 calc R . .
C55 C -2.1847(2) 0.18496(15) 0.63003(17) 0.0457(8) Uani 1 1 d . . .
H55A H -2.2488 0.1702 0.6441 0.055 Uiso 1 1 calc R . .
C56 C -2.0873(2) 0.14762(13) 0.63895(15) 0.0362(7) Uani 1 1 d . . .
H56A H -2.0856 0.1077 0.6597 0.043 Uiso 1 1 calc R . .
C61 C -1.5727(2) 0.17940(12) 0.72578(14) 0.0317(7) Uani 1 1 d . . .
C62 C -1.5926(2) 0.12208(12) 0.92172(14) 0.0271(6) Uani 1 1 d . . .
H62A H -1.6101 0.0789 0.9285 0.032 Uiso 1 1 calc R . .
C63 C -1.4851(3) 0.12293(16) 1.02951(15) 0.0458(8) Uani 1 1 d . . .
H63A H -1.5116 0.0787 1.0283 0.069 Uiso 1 1 calc R . .
H63B H -1.5127 0.1464 1.0621 0.069 Uiso 1 1 calc R . .
H63C H -1.4027 0.1236 1.0391 0.069 Uiso 1 1 calc R . .
C64 C -1.4967(3) 0.21919(13) 0.96141(16) 0.0428(8) Uani 1 1 d . . .
H64A H -1.5296 0.2336 0.9185 0.064 Uiso 1 1 calc R . .
H64B H -1.4146 0.2229 0.9693 0.064 Uiso 1 1 calc R . .
H64C H -1.5253 0.2457 0.9917 0.064 Uiso 1 1 calc R . .
C65 C -1.7847(2) 0.23498(11) 0.78378(13) 0.0302(7) Uani 1 1 d . . .
H65A H -1.7058 0.2365 0.8002 0.036 Uiso 1 1 calc R . .
C66 C -1.7799(3) 0.35016(13) 0.78199(17) 0.0557(10) Uani 1 1 d . . .
H66A H -1.6994 0.3424 0.7982 0.084 Uiso 1 1 calc R . .
H66B H -1.8100 0.3748 0.8129 0.084 Uiso 1 1 calc R . .
H66C H -1.7907 0.3741 0.7424 0.084 Uiso 1 1 calc R . .
C67 C -1.9602(3) 0.29141(14) 0.74597(17) 0.0534(9) Uani 1 1 d . . .
H67A H -1.9897 0.2478 0.7406 0.080 Uiso 1 1 calc R . .
H67B H -1.9761 0.3133 0.7052 0.080 Uiso 1 1 calc R . .
H67C H -1.9962 0.3144 0.7756 0.080 Uiso 1 1 calc R . .
B1 B -1.8256(2) -0.04137(12) 0.79270(16) 0.0234(7) Uani 1 1 d . . .
H1 H -1.8562(17) -0.0921(9) 0.7948(10) 0.010(6) Uiso 1 1 d . . .
O3 O -1.5339(3) 0.35099(15) 0.89357(19) 0.1117(13) Uani 1 1 d . . .
N6 N -1.3705(4) 0.40768(16) 0.9098(2) 0.0850(12) Uani 1 1 d . . .
C68 C -1.4654(4) 0.3781(2) 0.8725(3) 0.0884(15) Uani 1 1 d . . .
H68A H -1.4751 0.3801 0.8280 0.106 Uiso 1 1 calc R . .
C69 C -1.3608(6) 0.4026(4) 0.9715(3) 0.156(3) Uani 1 1 d . . .
H69A H -1.2923 0.4245 0.9934 0.235 Uiso 1 1 calc R . .
H69B H -1.3566 0.3575 0.9835 0.235 Uiso 1 1 calc R . .
H69C H -1.4264 0.4221 0.9834 0.235 Uiso 1 1 calc R . .
C70 C -1.3026(4) 0.43888(19) 0.8758(3) 0.1020(18) Uani 1 1 d . . .
H70A H -1.2383 0.4580 0.9050 0.153 Uiso 1 1 calc R . .
H70B H -1.3461 0.4724 0.8500 0.153 Uiso 1 1 calc R . .
H70C H -1.2754 0.4083 0.8485 0.153 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'
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'
S S 0.1246 0.1234 '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
N3 Ni1 O1 85.97(8) . . ?
N3 Ni1 O2 85.59(7) . . ?
O1 Ni1 O2 87.41(7) . . ?
N3 Ni1 N21 95.06(8) . . ?
O1 Ni1 N21 93.45(7) . . ?
O2 Ni1 N21 178.95(7) . . ?
N3 Ni1 N41 96.58(8) . . ?
O1 Ni1 N41 177.05(8) . . ?
O2 Ni1 N41 91.29(7) . . ?
N21 Ni1 N41 87.82(8) . . ?
N3 Ni1 N1 174.93(8) . . ?
O1 Ni1 N1 90.94(8) . . ?
O2 Ni1 N1 90.26(7) . . ?
N21 Ni1 N1 89.13(7) . . ?
N41 Ni1 N1 86.41(8) . . ?
C62 O1 Ni1 126.31(16) . . ?
C65 O2 Ni1 120.04(16) . . ?
C1 N1 N2 106.48(19) . . ?
C1 N1 Ni1 136.48(16) . . ?
N2 N1 Ni1 115.11(15) . . ?
C3 N2 N1 109.2(2) . . ?
C3 N2 B1 127.8(2) . . ?
N1 N2 B1 121.46(19) . . ?
C61 N3 Ni1 157.2(2) . . ?
C62 N4 C63 121.9(2) . . ?
C62 N4 C64 120.8(2) . . ?
C63 N4 C64 117.3(2) . . ?
C65 N5 C66 121.1(3) . . ?
C65 N5 C67 121.5(2) . . ?
C66 N5 C67 117.3(2) . . ?
C21 N21 N22 106.28(18) . . ?
C21 N21 Ni1 136.50(16) . . ?
N22 N21 Ni1 116.51(14) . . ?
C23 N22 N21 109.88(19) . . ?
C23 N22 B1 128.65(19) . . ?
N21 N22 B1 120.47(18) . . ?
C41 N41 N42 106.48(19) . . ?
C41 N41 Ni1 137.17(15) . . ?
N42 N41 Ni1 116.35(16) . . ?
C43 N42 N41 109.5(2) . . ?
C43 N42 B1 129.9(2) . . ?
N41 N42 B1 120.5(2) . . ?
N1 C1 C2 110.2(2) . . ?
N1 C1 C4 121.0(2) . . ?
C2 C1 C4 128.8(2) . . ?
C3 C2 C1 104.7(2) . . ?
N2 C3 C2 109.4(2) . . ?
C1 C4 C11 112.9(2) . . ?
C1 C4 C5 111.8(2) . . ?
C11 C4 C5 113.6(2) . . ?
C10 C5 C6 118.3(3) . . ?
C10 C5 C4 120.8(2) . . ?
C6 C5 C4 120.8(3) . . ?
C5 C6 C7 120.5(3) . . ?
C8 C7 C6 120.6(3) . . ?
C7 C8 C9 119.2(3) . . ?
C8 C9 C10 120.0(3) . . ?
C5 C10 C9 121.3(3) . . ?
C16 C11 C12 117.3(3) . . ?
C16 C11 C4 123.7(2) . . ?
C12 C11 C4 118.9(2) . . ?
C13 C12 C11 121.4(3) . . ?
C14 C13 C12 120.5(3) . . ?
C13 C14 C15 118.7(3) . . ?
C16 C15 C14 120.9(3) . . ?
C15 C16 C11 121.2(3) . . ?
N21 C21 C22 109.8(2) . . ?
N21 C21 C24 120.9(2) . . ?
C22 C21 C24 129.3(2) . . ?
C23 C22 C21 105.3(2) . . ?
N22 C23 C22 108.7(2) . . ?
C31 C24 C21 114.6(2) . . ?
C31 C24 C25 112.8(2) . . ?
C21 C24 C25 110.4(2) . . ?
C26 C25 C30 118.3(3) . . ?
C26 C25 C24 118.8(2) . . ?
C30 C25 C24 122.8(3) . . ?
C25 C26 C27 121.2(3) . . ?
C28 C27 C26 119.9(3) . . ?
C29 C28 C27 119.3(3) . . ?
C28 C29 C30 120.8(3) . . ?
C29 C30 C25 120.4(3) . . ?
C32 C31 C36 117.4(3) . . ?
C32 C31 C24 118.4(2) . . ?
C36 C31 C24 124.2(2) . . ?
C33 C32 C31 121.8(3) . . ?
C34 C33 C32 119.8(3) . . ?
C33 C34 C35 120.1(3) . . ?
C34 C35 C36 119.9(3) . . ?
C35 C36 C31 121.0(2) . . ?
N41 C41 C42 109.9(2) . . ?
N41 C41 C44 121.7(2) . . ?
C42 C41 C44 128.5(3) . . ?
C43 C42 C41 105.5(2) . . ?
N42 C43 C42 108.6(2) . . ?
C41 C44 C45 109.6(2) . . ?
C41 C44 C51 112.8(2) . . ?
C45 C44 C51 114.1(2) . . ?
C46 C45 C50 117.6(3) . . ?
C46 C45 C44 123.1(3) . . ?
C50 C45 C44 119.2(3) . . ?
C45 C46 C47 120.7(3) . . ?
C48 C47 C46 120.5(3) . . ?
C49 C48 C47 119.2(3) . . ?
C48 C49 C50 120.5(3) . . ?
C49 C50 C45 121.5(3) . . ?
C56 C51 C52 118.3(3) . . ?
C56 C51 C44 122.9(2) . . ?
C52 C51 C44 118.7(2) . . ?
C51 C52 C53 120.9(3) . . ?
C54 C53 C52 120.4(3) . . ?
C55 C54 C53 119.6(3) . . ?
C54 C55 C56 119.5(3) . . ?
C51 C56 C55 121.2(3) . . ?
N3 C61 S1 179.0(3) . . ?
O1 C62 N4 124.5(2) . . ?
O2 C65 N5 124.0(3) . . ?
H1 B1 N2 109.2(11) . . ?
H1 B1 N42 112.5(11) . . ?
N2 B1 N42 107.6(2) . . ?
H1 B1 N22 108.4(10) . . ?
N2 B1 N22 110.7(2) . . ?
N42 B1 N22 108.3(2) . . ?
C69 N6 C70 130.1(6) . . ?
C69 N6 C68 115.6(5) . . ?
C70 N6 C68 114.3(5) . . ?
O3 C68 N6 123.4(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 N3 2.067(2) . ?
Ni1 O1 2.0906(18) . ?
Ni1 O2 2.0978(16) . ?
Ni1 N21 2.1160(19) . ?
Ni1 N41 2.116(2) . ?
Ni1 N1 2.142(2) . ?
S1 C61 1.637(3) . ?
O1 C62 1.242(3) . ?
O2 C65 1.246(3) . ?
N1 C1 1.340(3) . ?
N1 N2 1.371(3) . ?
N2 C3 1.344(3) . ?
N2 B1 1.533(4) . ?
N3 C61 1.153(3) . ?
N4 C62 1.315(3) . ?
N4 C63 1.457(4) . ?
N4 C64 1.458(3) . ?
N5 C65 1.318(3) . ?
N5 C66 1.456(4) . ?
N5 C67 1.459(4) . ?
N21 C21 1.342(3) . ?
N21 N22 1.366(3) . ?
N22 C23 1.344(3) . ?
N22 B1 1.543(3) . ?
N41 C41 1.336(3) . ?
N41 N42 1.370(2) . ?
N42 C43 1.342(3) . ?
N42 B1 1.538(4) . ?
C1 C2 1.402(3) . ?
C1 C4 1.511(3) . ?
C2 C3 1.368(4) . ?
C4 C11 1.534(4) . ?
C4 C5 1.542(3) . ?
C5 C10 1.380(4) . ?
C5 C6 1.388(4) . ?
C6 C7 1.392(4) . ?
C7 C8 1.377(5) . ?
C8 C9 1.383(4) . ?
C9 C10 1.390(4) . ?
C11 C16 1.392(4) . ?
C11 C12 1.395(3) . ?
C12 C13 1.389(4) . ?
C13 C14 1.379(4) . ?
C14 C15 1.386(4) . ?
C15 C16 1.382(4) . ?
C21 C22 1.401(3) . ?
C21 C24 1.514(3) . ?
C22 C23 1.365(3) . ?
C24 C31 1.511(4) . ?
C24 C25 1.537(4) . ?
C25 C26 1.383(4) . ?
C25 C30 1.390(3) . ?
C26 C27 1.387(4) . ?
C27 C28 1.385(4) . ?
C28 C29 1.371(4) . ?
C29 C30 1.388(4) . ?
C31 C32 1.390(3) . ?
C31 C36 1.395(4) . ?
C32 C33 1.380(4) . ?
C33 C34 1.375(4) . ?
C34 C35 1.377(4) . ?
C35 C36 1.391(4) . ?
C41 C42 1.394(3) . ?
C41 C44 1.508(3) . ?
C42 C43 1.364(4) . ?
C44 C45 1.523(4) . ?
C44 C51 1.537(3) . ?
C45 C46 1.387(4) . ?
C45 C50 1.390(4) . ?
C46 C47 1.392(4) . ?
C47 C48 1.381(5) . ?
C48 C49 1.369(5) . ?
C49 C50 1.381(4) . ?
C51 C56 1.381(4) . ?
C51 C52 1.382(4) . ?
C52 C53 1.386(4) . ?
C53 C54 1.380(4) . ?
C54 C55 1.377(4) . ?
C55 C56 1.399(4) . ?
B1 H1 1.13(2) . ?
O3 C68 1.181(5) . ?
N6 C69 1.326(6) . ?
N6 C70 1.387(5) . ?
N6 C68 1.404(6) . ?
