#------------------------------------------------------------------------------
#$Date: 2016-12-06 02:24:02 +0200 (Tue, 06 Dec 2016) $
#$Revision: 188944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/06/2020610.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_2020610
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) (C10 H13 O1)]'
_chemical_formula_sum            'C37 H35 B N6 Ni O'
_chemical_formula_weight         649.23
_chemical_name_systematic
(4-tert-Butylphenolato-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                99.293(15)
_cell_angle_beta                 102.679(16)
_cell_angle_gamma                90.900(16)
_cell_formula_units_Z            2
_cell_length_a                   8.428(3)
_cell_length_b                   13.516(7)
_cell_length_c                   15.064(7)
_cell_measurement_reflns_used    933
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.36
_cell_measurement_theta_min      2.56
_cell_volume                     1649.8(13)
_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 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22356
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.459
_diffrn_reflns_theta_min         1.894
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.8869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8224
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0605
_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)+(0.0589P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                4986
_reflns_number_total             8224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            fo3002sup1.cif
_cod_data_source_block           cpd5
_cod_depositor_comments
'Adding full bibliography for 2020609--2020613.cif.'
_cod_original_cell_volume        1649.8(14)
_cod_database_code               2020610
_cod_database_fobs_code          2020610
_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   0.887
_shelx_estimated_absorpt_t_max   0.985
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.40408(4) 0.22502(3) 0.35272(3) 0.03991(14) Uani d 1 . .
B B1 0.5471(5) 0.2662(3) 0.5582(3) 0.0490(9) Uani d 1 . .
H H1 0.595(3) 0.283(2) 0.637(2) 0.059 Uiso d 1 . .
O O1 0.3492(2) 0.21510(15) 0.22802(13) 0.0452(5) Uani d 1 . .
N N1 0.3573(3) 0.13757(18) 0.44134(17) 0.0447(6) Uani d 1 . .
N N2 0.4370(3) 0.16841(18) 0.53106(17) 0.0483(6) Uani d 1 . .
N N3 0.6435(3) 0.22519(17) 0.40988(17) 0.0425(6) Uani d 1 . .
N N4 0.6822(3) 0.25432(18) 0.50371(17) 0.0457(6) Uani d 1 . .
N N5 0.3638(3) 0.34935(17) 0.43814(16) 0.0416(6) Uani d 1 . .
N N6 0.4399(3) 0.35165(18) 0.52879(17) 0.0446(6) Uani d 1 . .
C C1 0.2076(5) -0.0027(3) 0.2677(3) 0.0652(10) Uani d 1 . .
H H1A 0.2944 0.0409 0.2637 0.078 Uiso calc 1 . .
C C2 0.1173(5) -0.0609(3) 0.1878(3) 0.0768(12) Uani d 1 . .
H H2A 0.1389 -0.0548 0.1296 0.092 Uiso calc 1 . .
C C3 -0.0030(5) -0.1273(3) 0.1932(4) 0.0864(14) Uani d 1 . .
H H3A -0.0609 -0.1705 0.1393 0.104 Uiso calc 1 . .
C C4 -0.0392(5) -0.1308(3) 0.2763(4) 0.0889(14) Uani d 1 . .
H H4A -0.1254 -0.1751 0.2798 0.107 Uiso calc 1 . .
C C5 0.0474(4) -0.0710(3) 0.3557(3) 0.0669(10) Uani d 1 . .
H H5A 0.0198 -0.0739 0.4131 0.080 Uiso calc 1 . .
C C6 0.1750(4) -0.0063(2) 0.3520(2) 0.0464(7) Uani d 1 . .
C C7 0.2722(4) 0.0516(2) 0.4387(2) 0.0443(7) Uani d 1 . .
C C8 0.2963(4) 0.0287(2) 0.5270(2) 0.0546(9) Uani d 1 . .
H H8A 0.2497 -0.0272 0.5450 0.065 Uiso calc 1 . .
C C9 0.4007(4) 0.1032(2) 0.5828(2) 0.0543(9) Uani d 1 . .
H H9A 0.4410 0.1079 0.6474 0.065 Uiso calc 1 . .
C C10 0.6884(4) 0.1011(2) 0.2334(2) 0.0514(8) Uani d 1 . .
H H10A 0.6092 0.0717 0.2588 0.062 Uiso calc 1 . .
C C11 0.6942(5) 0.0676(3) 0.1436(2) 0.0600(9) Uani d 1 . .
H H11A 0.6176 0.0171 0.1062 0.072 Uiso calc 1 . .
C C12 0.8137(5) 0.1084(3) 0.1079(3) 0.0679(11) Uani d 1 . .
H H12A 0.8191 0.0854 0.0457 0.081 Uiso calc 1 . .
C C13 0.9242(5) 0.1817(3) 0.1616(3) 0.0683(10) Uani d 1 . .
H H13A 1.0069 0.2084 0.1370 0.082 Uiso calc 1 . .
C C14 0.9149(4) 0.2162(3) 0.2507(2) 0.0544(9) Uani d 1 . .
H H14A 0.9907 0.2674 0.2876 0.065 Uiso calc 1 . .
C C15 0.7955(4) 0.1769(2) 0.2880(2) 0.0447(7) Uani d 1 . .
C C16 0.7862(4) 0.2146(2) 0.3835(2) 0.0439(7) Uani d 1 . .
C C17 0.9161(4) 0.2396(2) 0.4610(2) 0.0550(8) Uani d 1 . .
H H17A 1.0292 0.2401 0.4621 0.066 Uiso calc 1 . .
C C18 0.8448(4) 0.2631(2) 0.5343(2) 0.0550(9) Uani d 1 . .
H H18A 0.9011 0.2826 0.5968 0.066 Uiso calc 1 . .
C C19 0.2229(4) 0.4358(2) 0.2661(2) 0.0493(8) Uani d 1 . .
H H19A 0.3228 0.4049 0.2640 0.059 Uiso calc 1 . .
C C20 0.1281(4) 0.4601(3) 0.1863(3) 0.0596(9) Uani d 1 . .
H H20A 0.1620 0.4453 0.1297 0.072 Uiso calc 1 . .
C C21 -0.0158(4) 0.5060(3) 0.1892(3) 0.0657(10) Uani d 1 . .
H H21A -0.0809 0.5235 0.1346 0.079 Uiso calc 1 . .
C C22 -0.0654(4) 0.5265(3) 0.2711(3) 0.0670(10) Uani d 1 . .
H H22A -0.1648 0.5581 0.2730 0.080 Uiso calc 1 . .
C C23 0.0286(4) 0.5015(3) 0.3500(3) 0.0565(9) Uani d 1 . .
H H23A -0.0067 0.5158 0.4062 0.068 Uiso calc 1 . .
C C24 0.1753(3) 0.4555(2) 0.3490(2) 0.0423(7) Uani d 1 . .
C C25 0.2751(4) 0.4310(2) 0.4352(2) 0.0423(7) Uani d 1 . .
C C26 0.2945(4) 0.4853(2) 0.5236(2) 0.0468(8) Uani d 1 . .
H H26A 0.2462 0.5463 0.5411 0.056 Uiso calc 1 . .
C C27 0.3978(4) 0.4329(2) 0.5806(2) 0.0469(8) Uani d 1 . .
H H27A 0.4333 0.4511 0.6457 0.056 Uiso calc 1 . .
C C28 0.5257(3) 0.3105(2) 0.16577(19) 0.0390(7) Uani d 1 . .
H H28A 0.5762 0.3452 0.2256 0.047 Uiso calc 1 . .
C C29 0.5796(3) 0.3314(2) 0.0899(2) 0.0420(7) Uani d 1 . .
H H29A 0.6669 0.3800 0.0992 0.050 Uiso calc 1 . .
C C30 0.5101(4) 0.2837(2) 0.0009(2) 0.0444(7) Uani d 1 . .
C C31 0.3831(4) 0.2141(3) -0.0080(2) 0.0498(8) Uani d 1 . .
H H31A 0.3316 0.1801 -0.0679 0.060 Uiso calc 1 . .
C C32 0.3280(4) 0.1920(2) 0.0671(2) 0.0480(8) Uani d 1 . .
H H32A 0.2403 0.1436 0.0577 0.058 Uiso calc 1 . .
C C33 0.3998(3) 0.2399(2) 0.1559(2) 0.0391(7) Uani d 1 . .
C C34 0.5719(4) 0.3053(3) -0.0825(2) 0.0592(9) Uani d 1 . .
C C35 0.7617(12) 0.3116(12) -0.0563(16) 0.076(3) Uani d 0.470(8) A 1
H H35A 0.8008 0.2474 -0.0403 0.115 Uiso calc 0.470(8) A 1
H H35B 0.8001 0.3652 -0.0033 0.115 Uiso calc 0.470(8) A 1
H H35C 0.8036 0.3260 -0.1089 0.115 Uiso calc 0.470(8) A 1
C C36 0.5235(16) 0.4157(8) -0.0970(8) 0.092(3) Uani d 0.470(8) A 1
H H36A 0.5576 0.4314 -0.1516 0.138 Uiso calc 0.470(8) A 1
H H36B 0.5778 0.4639 -0.0425 0.138 Uiso calc 0.470(8) A 1
H H36C 0.4052 0.4200 -0.1059 0.138 Uiso calc 0.470(8) A 1
C C37 0.5115(18) 0.2341(9) -0.1705(6) 0.086(3) Uani d 0.470(8) A 1
H H37A 0.5311 0.1652 -0.1599 0.129 Uiso calc 0.470(8) A 1
H H37B 0.5692 0.2495 -0.2169 0.129 Uiso calc 0.470(8) A 1
H H37C 0.3944 0.2407 -0.1927 0.129 Uiso calc 0.470(8) A 1
C C35' 0.7455(11) 0.3459(10) -0.0614(14) 0.076(3) Uani d 0.530(8) A 2
H H35D 0.7532 0.4156 -0.0294 0.115 Uiso calc 0.530(8) A 2
H H35E 0.7821 0.3435 -0.1191 0.115 Uiso calc 0.530(8) A 2
H H35F 0.8147 0.3052 -0.0219 0.115 Uiso calc 0.530(8) A 2
C C36' 0.4495(13) 0.3647(8) -0.1406(7) 0.092(3) Uani d 0.530(8) A 2
H H36D 0.4372 0.4296 -0.1038 0.138 Uiso calc 0.530(8) A 2
H H36E 0.3440 0.3269 -0.1603 0.138 Uiso calc 0.530(8) A 2
H H36F 0.4887 0.3756 -0.1951 0.138 Uiso calc 0.530(8) A 2
C C37' 0.5712(16) 0.1982(7) -0.1466(6) 0.086(3) Uani d 0.530(8) A 2
H H37D 0.6124 0.2070 -0.2009 0.129 Uiso calc 0.530(8) A 2
H H37E 0.4598 0.1683 -0.1663 0.129 Uiso calc 0.530(8) A 2
H H37F 0.6411 0.1539 -0.1116 0.129 Uiso calc 0.530(8) A 2
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 N3 116.12(9) ?
O1 Ni1 N1 133.82(10) ?
N3 Ni1 N1 89.49(10) ?
O1 Ni1 N5 121.94(10) ?
N3 Ni1 N5 95.14(10) ?
N1 Ni1 N5 90.51(10) ?
N4 B1 N6 109.3(3) ?
N4 B1 N2 108.1(3) ?
N6 B1 N2 107.1(3) ?
C33 O1 Ni1 143.23(19) y
C7 N1 N2 106.7(2) ?
C7 N1 Ni1 138.5(2) ?
N2 N1 Ni1 114.73(18) ?
C9 N2 N1 109.4(3) ?
C9 N2 B1 130.6(3) ?
N1 N2 B1 120.0(2) ?
C16 N3 N4 106.3(2) ?
C16 N3 Ni1 139.3(2) ?
N4 N3 Ni1 114.01(18) ?
C18 N4 N3 109.7(3) ?
C18 N4 B1 129.8(3) ?
N3 N4 B1 120.3(3) ?
C25 N5 N6 106.7(2) ?
C25 N5 Ni1 139.4(2) ?
N6 N5 Ni1 113.76(18) ?
C27 N6 N5 109.5(2) ?
C27 N6 B1 129.7(3) ?
N5 N6 B1 120.8(2) ?
C6 C1 C2 121.7(4) ?
C3 C2 C1 119.7(4) ?
C2 C3 C4 119.4(4) ?
C3 C4 C5 121.0(4) ?
C6 C5 C4 120.2(4) ?
C1 C6 C5 117.9(3) ?
C1 C6 C7 123.2(3) ?
C5 C6 C7 118.9(3) ?
N1 C7 C8 109.4(3) ?
N1 C7 C6 122.4(3) ?
C8 C7 C6 128.2(3) ?
C9 C8 C7 105.8(3) ?
N2 C9 C8 108.7(3) ?
C15 C10 C11 121.3(3) ?
C10 C11 C12 119.1(4) ?
C13 C12 C11 120.6(4) ?
C12 C13 C14 119.8(3) ?
C13 C14 C15 120.7(3) ?
C10 C15 C14 118.5(3) ?
C10 C15 C16 121.3(3) ?
C14 C15 C16 120.2(3) ?
N3 C16 C17 109.6(3) ?
N3 C16 C15 122.7(3) ?
C17 C16 C15 127.6(3) ?
C18 C17 C16 105.3(3) ?
C17 C18 N4 109.0(3) ?
C24 C19 C20 121.2(3) ?
C21 C20 C19 119.6(3) ?
C22 C21 C20 120.1(4) ?
C21 C22 C23 120.0(3) ?
C22 C23 C24 121.0(3) ?
C19 C24 C23 118.0(3) ?
C19 C24 C25 122.2(3) ?
C23 C24 C25 119.8(3) ?
N5 C25 C26 109.5(3) ?
N5 C25 C24 123.2(3) ?
C26 C25 C24 127.4(3) ?
C27 C26 C25 106.0(3) ?
N6 C27 C26 108.4(3) ?
C33 C28 C29 121.1(3) ?
C30 C29 C28 122.1(3) ?
C29 C30 C31 116.1(3) ?
C29 C30 C34 122.0(3) ?
C31 C30 C34 121.9(3) ?
C32 C31 C30 122.6(3) ?
C31 C32 C33 120.6(3) ?
O1 C33 C28 122.6(3) ?
O1 C33 C32 119.9(3) ?
C28 C33 C32 117.5(3) ?
C35' C34 C30 115.2(8) ?
C37 C34 C30 116.3(6) ?
C35' C34 C36' 115.0(7) ?
C30 C34 C36' 110.5(4) ?
C37 C34 C36 109.5(5) ?
C30 C34 C36 107.1(5) ?
C37 C34 C35 110.3(8) ?
C30 C34 C35 108.3(9) ?
C36 C34 C35 104.7(7) ?
C35' C34 C37' 104.5(7) ?
C30 C34 C37' 105.6(5) ?
C36' C34 C37' 105.0(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 1.815(2) y
Ni1 N3 2.012(3) ?
Ni1 N1 2.015(3) ?
Ni1 N5 2.026(2) ?
B1 N4 1.540(5) ?
B1 N6 1.539(5) ?
B1 N2 1.547(5) ?
O1 C33 1.338(3) ?
N1 C7 1.346(4) ?
N1 N2 1.365(3) ?
N2 C9 1.340(4) ?
N3 C16 1.350(4) ?
N3 N4 1.369(3) ?
N4 C18 1.343(4) ?
N5 C25 1.345(4) ?
N5 N6 1.370(3) ?
N6 C27 1.341(4) ?
C1 C6 1.365(5) ?
C1 C2 1.386(5) ?
C2 C3 1.367(6) ?
C3 C4 1.361(6) ?
C4 C5 1.379(6) ?
C5 C6 1.393(5) ?
C6 C7 1.473(4) ?
C7 C8 1.387(4) ?
C8 C9 1.367(5) ?
C10 C15 1.384(4) ?
C10 C11 1.367(4) ?
C11 C12 1.386(5) ?
C12 C13 1.373(5) ?
C13 C14 1.368(5) ?
C14 C15 1.392(4) ?
C15 C16 1.467(4) ?
C16 C17 1.405(4) ?
C17 C18 1.366(5) ?
C19 C24 1.381(4) ?
C19 C20 1.381(5) ?
C20 C21 1.377(5) ?
C21 C22 1.376(5) ?
C22 C23 1.371(5) ?
C23 C24 1.394(4) ?
C24 C25 1.473(4) ?
C25 C26 1.387(4) ?
C26 C27 1.373(4) ?
C28 C33 1.383(4) ?
C28 C29 1.386(4) ?
C29 C30 1.387(4) ?
C30 C31 1.383(4) ?
C30 C34 1.528(4) ?
C31 C32 1.385(4) ?
C32 C33 1.388(4) ?
C34 C35' 1.503(9) ?
C34 C37 1.490(8) ?
C34 C36' 1.526(7) ?
C34 C36 1.589(9) ?
C34 C35 1.559(10) ?
C34 C37' 1.604(8) ?
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
N3 Ni1 O1 C33 -32.7(3)
N1 Ni1 O1 C33 -149.8(3)
N5 Ni1 O1 C33 82.4(3)
C7 N1 N2 C9 -0.4(3)
Ni1 N1 N2 C9 -178.1(2)
C7 N1 N2 B1 -180.0(3)
Ni1 N1 N2 B1 2.4(3)
N4 B1 N2 C9 120.8(3)
N6 B1 N2 C9 -121.6(3)
N4 B1 N2 N1 -59.8(4)
N6 B1 N2 N1 57.8(4)
C16 N3 N4 C18 1.0(3)
Ni1 N3 N4 C18 -173.0(2)
C16 N3 N4 B1 -175.6(3)
Ni1 N3 N4 B1 10.3(3)
N6 B1 N4 C18 119.7(3)
N2 B1 N4 C18 -124.1(3)
N6 B1 N4 N3 -64.4(3)
N2 B1 N4 N3 51.8(4)
C25 N5 N6 C27 0.4(3)
Ni1 N5 N6 C27 -175.96(18)
C25 N5 N6 B1 177.4(3)
Ni1 N5 N6 B1 1.0(3)
N4 B1 N6 C27 -126.9(3)
N2 B1 N6 C27 116.3(3)
N4 B1 N6 N5 56.8(4)
N2 B1 N6 N5 -60.0(3)
C6 C1 C2 C3 -3.0(6)
C1 C2 C3 C4 4.0(6)
C2 C3 C4 C5 -2.3(7)
C3 C4 C5 C6 -0.6(6)
C2 C1 C6 C5 0.2(5)
C2 C1 C6 C7 177.6(3)
C4 C5 C6 C1 1.6(5)
C4 C5 C6 C7 -176.0(3)
N2 N1 C7 C8 0.8(3)
Ni1 N1 C7 C8 177.5(2)
N2 N1 C7 C6 -177.6(3)
Ni1 N1 C7 C6 -0.9(5)
C1 C6 C7 N1 25.6(5)
C5 C6 C7 N1 -157.0(3)
C1 C6 C7 C8 -152.5(3)
C5 C6 C7 C8 24.9(5)
N1 C7 C8 C9 -0.8(4)
C6 C7 C8 C9 177.5(3)
N1 N2 C9 C8 -0.1(4)
B1 N2 C9 C8 179.4(3)
C7 C8 C9 N2 0.5(4)
C15 C10 C11 C12 2.2(5)
C10 C11 C12 C13 -0.3(5)
C11 C12 C13 C14 -1.1(6)
C12 C13 C14 C15 0.7(5)
C11 C10 C15 C14 -2.6(5)
C11 C10 C15 C16 178.3(3)
C13 C14 C15 C10 1.1(5)
C13 C14 C15 C16 -179.8(3)
N4 N3 C16 C17 -1.5(3)
Ni1 N3 C16 C17 170.2(2)
N4 N3 C16 C15 175.5(2)
Ni1 N3 C16 C15 -12.9(5)
C10 C15 C16 N3 -37.6(4)
C14 C15 C16 N3 143.4(3)
C10 C15 C16 C17 138.7(3)
C14 C15 C16 C17 -40.3(5)
N3 C16 C17 C18 1.3(4)
C15 C16 C17 C18 -175.4(3)
C16 C17 C18 N4 -0.7(4)
N3 N4 C18 C17 -0.2(4)
B1 N4 C18 C17 176.0(3)
C24 C19 C20 C21 0.8(5)
C19 C20 C21 C22 -0.6(5)
C20 C21 C22 C23 0.1(6)
C21 C22 C23 C24 0.2(5)
C20 C19 C24 C23 -0.5(4)
C20 C19 C24 C25 -179.4(3)
C22 C23 C24 C19 0.0(5)
C22 C23 C24 C25 179.0(3)
N6 N5 C25 C26 0.0(3)
Ni1 N5 C25 C26 174.9(2)
N6 N5 C25 C24 179.8(2)
Ni1 N5 C25 C24 -5.3(5)
C19 C24 C25 N5 -35.5(4)
C23 C24 C25 N5 145.5(3)
C19 C24 C25 C26 144.2(3)
C23 C24 C25 C26 -34.8(4)
N5 C25 C26 C27 -0.4(3)
C24 C25 C26 C27 179.8(3)
N5 N6 C27 C26 -0.7(3)
B1 N6 C27 C26 -177.4(3)
C25 C26 C27 N6 0.7(3)
C33 C28 C29 C30 0.4(4)
C28 C29 C30 C31 0.3(4)
C28 C29 C30 C34 -178.7(3)
C29 C30 C31 C32 -0.5(5)
C34 C30 C31 C32 178.6(3)
C30 C31 C32 C33 0.0(5)
Ni1 O1 C33 C28 -14.3(5)
Ni1 O1 C33 C32 163.9(2)
C29 C28 C33 O1 177.3(3)
C29 C28 C33 C32 -0.9(4)
C31 C32 C33 O1 -177.6(3)
C31 C32 C33 C28 0.7(4)
C29 C30 C34 C35' 23.8(7)
C31 C30 C34 C35' -155.1(7)
C29 C30 C34 C37 167.3(7)
C31 C30 C34 C37 -11.7(7)
C29 C30 C34 C36' -108.4(6)
C31 C30 C34 C36' 72.6(6)
C29 C30 C34 C36 -69.9(6)
C31 C30 C34 C36 111.1(6)
C29 C30 C34 C35 42.5(8)
C31 C30 C34 C35 -136.4(7)
C29 C30 C34 C37' 138.6(5)
C31 C30 C34 C37' -40.4(6)
