# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1423622'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'Dr Cho K1'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H48 B2 N4 Ni'
_chemical_formula_iupac          ?
_chemical_formula_weight         605.10

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.1159(6)
_cell_length_b                   15.8862(5)
_cell_length_c                   20.4047(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6520.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9245
_cell_measurement_theta_min      2.3967
_cell_measurement_theta_max      28.3151
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.320
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592

_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.83

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            110259
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             8116
_reflns_number_gt                7367
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1291
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_number_reflns         8116
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0466P)²+14.4624P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.304
_refine_diff_density_min         -1.035
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.201097(13) 0.438135(17) 0.48849(13) 0.01412(8) Uani d . 1 . .
B B2 0.95557(11) 0.60981(13) 0.79328(11) 0.0130(4) Uani d . 1 . .
N N2 0.28357(9) 0.44286(11) 0.42211(9) 0.0182(4) Uani d . 1 . .
N N1 0.19717(10) 0.31199(13) 0.46097(9) 0.0236(4) Uani d . 1 . .
N N3 0.27131(9) 0.39838(12) 0.55590(9) 0.0195(4) Uani d . 1 . .
N N4 0.12332(10) 0.42196(13) 0.55556(10) 0.0242(4) Uani d . 1 . .
C C10 0.07821(11) 0.42280(14) 0.58933(11) 0.0215(4) Uani d . 1 . .
C C11 0.02048(11) 0.42377(14) 0.63222(11) 0.0221(4) Uani d . 1 . .
H H11A -0.019 0.4398 0.607 0.033 Uiso calc R 1 . .
H H11B 0.0276 0.4645 0.6676 0.033 Uiso calc R 1 . .
H H11C 0.0139 0.3676 0.651 0.033 Uiso calc R 1 . .
C C7 0.26843(13) 0.44532(16) 0.61820(11) 0.0276(5) Uani d . 1 . .
H H7A 0.3014 0.4224 0.6487 0.041 Uiso calc R 1 . .
H H7B 0.2239 0.4398 0.6373 0.041 Uiso calc R 1 . .
H H7C 0.278 0.5049 0.61 0.041 Uiso calc R 1 . .
C C9 0.23302(15) 0.26222(16) 0.51090(14) 0.0328(6) Uani d . 1 . .
H H9A 0.2051 0.2135 0.5234 0.039 Uiso calc R 1 . .
H H9B 0.2743 0.2399 0.491 0.039 Uiso calc R 1 . .
C C5 0.34121(12) 0.45260(19) 0.46665(14) 0.0334(6) Uani d . 1 . .
H H5A 0.3445 0.5123 0.4801 0.04 Uiso calc R 1 . .
H H5B 0.3823 0.4383 0.4423 0.04 Uiso calc R 1 . .
C C3 0.28613(15) 0.35921(19) 0.38885(15) 0.0417(7) Uani d . 1 . .
H H3A 0.2955 0.3681 0.3417 0.05 Uiso calc R 1 . .
H H3B 0.3234 0.3263 0.4074 0.05 Uiso calc R 1 . .
C C4 0.28306(13) 0.51213(18) 0.37448(13) 0.0329(6) Uani d . 1 . .
H H4A 0.2803 0.566 0.3978 0.049 Uiso calc R 1 . .
H H4B 0.2446 0.5062 0.3454 0.049 Uiso calc R 1 . .
H H4C 0.324 0.5105 0.3484 0.049 Uiso calc R 1 . .
C C2 0.2252(2) 0.3103(2) 0.39522(14) 0.0497(9) Uani d . 1 . .
H H2A 0.1918 0.3324 0.364 0.06 Uiso calc R 1 . .
H H2B 0.2345 0.2511 0.383 0.06 Uiso calc R 1 . .
C C8 0.25059(19) 0.30894(18) 0.57049(15) 0.0456(8) Uani d . 1 . .
H H8A 0.2875 0.2796 0.5931 0.055 Uiso calc R 1 . .
H H8B 0.2119 0.3096 0.6005 0.055 Uiso calc R 1 . .
C C6 0.33753(14) 0.3989(2) 0.52679(14) 0.0426(7) Uani d . 1 . .
H H6A 0.3503 0.3406 0.5153 0.051 Uiso calc R 1 . .
H H6B 0.3698 0.4201 0.5595 0.051 Uiso calc R 1 . .
C C1 0.12713(17) 0.2805(2) 0.45709(19) 0.0497(8) Uani d . 1 . .
H H1A 0.0999 0.321 0.4327 0.074 Uiso calc R 1 . .
H H1B 0.1092 0.274 0.5014 0.074 Uiso calc R 1 . .
H H1C 0.1264 0.226 0.4346 0.074 Uiso calc R 1 . .
C C12 0.91338(10) 0.76005(13) 0.75574(10) 0.0174(4) Uani d . 1 . .
H H12 0.959 0.7733 0.7493 0.021 Uiso calc R 1 . .
C C13 0.87333(10) 0.39885(13) 0.72767(10) 0.0185(4) Uani d . 1 . .
H H13 0.8444 0.3831 0.693 0.022 Uiso calc R 1 . .
C C14 0.79924(11) 0.80544(14) 0.75394(11) 0.0210(4) Uani d . 1 . .
H H14 0.7667 0.8477 0.7465 0.025 Uiso calc R 1 . .
C C15 0.95897(11) 0.44687(13) 0.82653(10) 0.0170(4) Uani d . 1 . .
H H15 0.9894 0.4618 0.8602 0.02 Uiso calc R 1 . .
C C16 0.89666(10) 0.67798(12) 0.77556(9) 0.0141(4) Uani d . 1 . .
C C17 0.93164(10) 0.51125(12) 0.78750(9) 0.0140(4) Uani d . 1 . .
C C18 1.13374(10) 0.58124(14) 0.71428(11) 0.0196(4) Uani d . 1 . .
H H18 1.1757 0.5604 0.7281 0.024 Uiso calc R 1 . .
C C19 0.88904(10) 0.48350(13) 0.73735(10) 0.0161(4) Uani d . 1 . .
H H19 0.8701 0.5242 0.7088 0.019 Uiso calc R 1 . .
C C20 1.01072(11) 0.64028(13) 0.67561(10) 0.0177(4) Uani d . 1 . .
H H20 0.9687 0.6604 0.6612 0.021 Uiso calc R 1 . .
C C21 0.94332(11) 0.36217(13) 0.81790(11) 0.0198(4) Uani d . 1 . .
H H21 0.9625 0.321 0.8459 0.024 Uiso calc R 1 . .
C C22 0.89980(11) 0.33745(13) 0.76862(11) 0.0202(4) Uani d . 1 . .
H H22 0.8884 0.2799 0.763 0.024 Uiso calc R 1 . .
C C23 1.01764(10) 0.61522(12) 0.74125(9) 0.0134(4) Uani d . 1 . .
C C24 1.08095(10) 0.58516(13) 0.75846(10) 0.0167(4) Uani d . 1 . .
H H24 1.0881 0.5667 0.8022 0.02 Uiso calc R 1 . .
C C25 0.82842(10) 0.66318(13) 0.78452(10) 0.0179(4) Uani d . 1 . .
H H25 0.8143 0.6089 0.7983 0.021 Uiso calc R 1 . .
C C26 0.97983(10) 0.63567(12) 0.86751(10) 0.0149(4) Uani d . 1 . .
C C27 1.02510(10) 0.70182(13) 0.87790(10) 0.0174(4) Uani d . 1 . .
H H27 1.0448 0.7282 0.8409 0.021 Uiso calc R 1 . .
C C28 0.97189(13) 0.62511(16) 0.98741(11) 0.0263(5) Uani d . 1 . .
H H28 0.9543 0.597 1.0247 0.032 Uiso calc R 1 . .
C C29 0.95326(12) 0.59959(14) 0.92477(11) 0.0216(4) Uani d . 1 . .
H H29 0.9213 0.556 0.9205 0.026 Uiso calc R 1 . .
C C30 1.06284(12) 0.63685(13) 0.63067(10) 0.0211(4) Uani d . 1 . .
H H30 1.0558 0.6544 0.5867 0.025 Uiso calc R 1 . .
C C31 0.86640(11) 0.82276(13) 0.74511(11) 0.0208(4) Uani d . 1 . .
H H31 0.8802 0.8774 0.7318 0.025 Uiso calc R 1 . .
C C32 1.01600(12) 0.69139(15) 0.99551(11) 0.0245(5) Uani d . 1 . .
H H32 1.0281 0.7098 1.0382 0.029 Uiso calc R 1 . .
C C33 0.78063(11) 0.72539(14) 0.77386(11) 0.0206(4) Uani d . 1 . .
H H33 0.7349 0.7128 0.7803 0.025 Uiso calc R 1 . .
C C34 1.04217(11) 0.73032(14) 0.94046(11) 0.0210(4) Uani d . 1 . .
H H34 1.0718 0.7765 0.9453 0.025 Uiso calc R 1 . .
C C36 1.12485(11) 0.60795(13) 0.64984(11) 0.0209(4) Uani d . 1 . .
H H36 1.1607 0.6064 0.6195 0.025 Uiso calc R 1 . .
B B1 0.15474(15) 0.56069(18) 0.46262(13) 0.0257(5) Uani d . 1 . .
H H2H 0.1479(15) 0.4964(19) 0.4356(14) 0.030(8) Uiso d . 1 . .
H H1H 0.1959(17) 0.547(2) 0.5030(17) 0.041(10) Uiso d . 1 . .
H H3H 0.1736(15) 0.6070(19) 0.4272(15) 0.032(8) Uiso d . 1 . .
H H4H 0.1113(19) 0.578(2) 0.4892(18) 0.049(10) Uiso d . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N3 . 2.0701(18) ?
Ni1 N1 . 2.083(2) ?
Ni1 N4 . 2.0945(19) ?
Ni1 N2 . 2.1430(18) ?
B2 C23 . 1.641(3) ?
B2 C17 . 1.642(3) ?
B2 C26 . 1.643(3) ?
B2 C16 . 1.646(3) ?
N2 C4 . 1.468(3) ?
N2 C5 . 1.481(3) ?
N2 C3 . 1.493(3) ?
N1 C2 . 1.455(3) ?
N1 C9 . 1.477(3) ?
N1 C1 . 1.497(4) ?
N3 C6 . 1.459(3) ?
N3 C7 . 1.475(3) ?
N3 C8 . 1.510(4) ?
N4 C10 . 1.140(3) ?
C10 C11 . 1.454(3) ?
C9 C8 . 1.468(4) ?
C5 C6 . 1.496(4) ?
C3 C2 . 1.458(4) ?
C12 C31 . 1.390(3) ?
C12 C16 . 1.406(3) ?
C13 C22 . 1.390(3) ?
C13 C19 . 1.395(3) ?
C14 C33 . 1.386(3) ?
C14 C31 . 1.390(3) ?
C15 C21 . 1.393(3) ?
C15 C17 . 1.408(3) ?
C16 C25 . 1.405(3) ?
C17 C19 . 1.406(3) ?
C18 C36 . 1.393(3) ?
C18 C24 . 1.394(3) ?
C20 C30 . 1.394(3) ?
C20 C23 . 1.404(3) ?
C21 C22 . 1.390(3) ?
C23 C24 . 1.405(3) ?
C25 C33 . 1.396(3) ?
C26 C27 . 1.407(3) ?
C26 C29 . 1.407(3) ?
C27 C34 . 1.397(3) ?
C28 C32 . 1.387(4) ?
C28 C29 . 1.392(3) ?
C30 C36 . 1.385(3) ?
C32 C34 . 1.386(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Ni1 N1 . . 84.92(8) ?
N3 Ni1 N4 . . 92.18(8) ?
N1 Ni1 N4 . . 91.71(8) ?
N3 Ni1 N2 . . 84.40(7) ?
N1 Ni1 N2 . . 83.84(7) ?
N4 Ni1 N2 . . 174.60(8) ?
C23 B2 C17 . . 103.09(15) ?
C23 B2 C26 . . 110.93(16) ?
C17 B2 C26 . . 113.05(16) ?
C23 B2 C16 . . 111.79(16) ?
C17 B2 C16 . . 113.61(16) ?
C26 B2 C16 . . 104.59(15) ?
C4 N2 C5 . . 109.47(19) ?
C4 N2 C3 . . 111.5(2) ?
C5 N2 C3 . . 110.2(2) ?
C4 N2 Ni1 . . 116.05(14) ?
C5 N2 Ni1 . . 102.82(14) ?
C3 N2 Ni1 . . 106.43(14) ?
C2 N1 C9 . . 115.9(3) ?
C2 N1 C1 . . 108.0(2) ?
C9 N1 C1 . . 108.5(2) ?
C2 N1 Ni1 . . 104.60(16) ?
C9 N1 Ni1 . . 108.08(15) ?
C1 N1 Ni1 . . 111.79(18) ?
C6 N3 C7 . . 112.6(2) ?
C6 N3 C8 . . 109.8(2) ?
C7 N3 C8 . . 107.1(2) ?
C6 N3 Ni1 . . 110.53(15) ?
C7 N3 Ni1 . . 113.06(14) ?
C8 N3 Ni1 . . 103.29(16) ?
C10 N4 Ni1 . . 171.3(2) ?
N4 C10 C11 . . 179.8(3) ?
C8 C9 N1 . . 114.7(2) ?
N2 C5 C6 . . 113.9(2) ?
C2 C3 N2 . . 113.9(2) ?
N1 C2 C3 . . 113.4(2) ?
C9 C8 N3 . . 112.3(2) ?
N3 C6 C5 . . 112.5(2) ?
C31 C12 C16 . . 123.1(2) ?
C22 C13 C19 . . 120.3(2) ?
C33 C14 C31 . . 118.81(19) ?
C21 C15 C17 . . 122.8(2) ?
C25 C16 C12 . . 115.24(18) ?
C25 C16 B2 . . 124.40(18) ?
C12 C16 B2 . . 120.08(17) ?
C19 C17 C15 . . 114.97(18) ?
C19 C17 B2 . . 122.00(17) ?
C15 C17 B2 . . 122.50(18) ?
C36 C18 C24 . . 119.9(2) ?
C13 C19 C17 . . 122.90(19) ?
C30 C20 C23 . . 122.8(2) ?
C22 C21 C15 . . 120.4(2) ?
C21 C22 C13 . . 118.54(19) ?
C20 C23 C24 . . 115.14(18) ?
C20 C23 B2 . . 123.81(18) ?
C24 C23 B2 . . 120.67(17) ?
C18 C24 C23 . . 122.95(19) ?
C33 C25 C16 . . 122.3(2) ?
C27 C26 C29 . . 115.16(19) ?
C27 C26 B2 . . 121.19(18) ?
C29 C26 B2 . . 123.42(18) ?
C34 C27 C26 . . 122.6(2) ?
C32 C28 C29 . . 120.2(2) ?
C28 C29 C26 . . 122.8(2) ?
C36 C30 C20 . . 120.3(2) ?
C12 C31 C14 . . 119.9(2) ?
C34 C32 C28 . . 119.0(2) ?
C14 C33 C25 . . 120.6(2) ?
C32 C34 C27 . . 120.2(2) ?
C30 C36 C18 . . 118.9(2) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1423623'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'Ni(TACN)(MeCN)2(BPh4)2 100K'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H70 B2 N6 Ni'
_chemical_formula_iupac          ?
_chemical_formula_weight         991.58

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.0900(2)
_cell_length_b                   11.65560(10)
_cell_length_c                   25.8637(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.1750(10)
_cell_angle_gamma                90
_cell_volume                     5453.33(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9648
_cell_measurement_theta_min      2.2240
_cell_measurement_theta_max      28.3337
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear pink'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.210
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112

_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            95457
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             13591
_reflns_number_gt                12001
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0807
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_number_reflns         13591
_refine_ls_number_parameters     655
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0385P)²+2.4043P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.261506(7) 0.285375(12) 0.872159(5) 0.01295(4) Uani d . 1 . .
N N1 0.36493(5) 0.22625(8) 0.84647(4) 0.01852(19) Uani d . 1 . .
N N3 0.27432(5) 0.41069(8) 0.81455(4) 0.01918(19) Uani d . 1 . .
N N2 0.32424(6) 0.39820(9) 0.91806(4) 0.0224(2) Uani d . 1 . .
N N4 0.16069(5) 0.35303(9) 0.90018(4) 0.01927(19) Uani d . 1 . .
N N5 0.20539(5) 0.17552(9) 0.82342(4) 0.0211(2) Uani d . 1 . .
N N6 0.25220(6) 0.16408(9) 0.93113(4) 0.0237(2) Uani d . 1 . .
B B1 0.06574(7) 0.78055(11) 0.87694(5) 0.0171(2) Uani d . 1 . .
B B2 0.44260(7) 0.25429(11) 0.12459(5) 0.0152(2) Uani d . 1 . .
C C12 0.17368(6) 0.11905(10) 0.79497(4) 0.0194(2) Uani d . 1 . .
C C14 0.24012(7) 0.10004(11) 0.96311(5) 0.0249(3) Uani d . 1 . .
C C9 0.36481(7) 0.25898(11) 0.79071(5) 0.0214(2) Uani d . 1 . .
H H9A 0.3298 0.2093 0.7715 0.026 Uiso calc R 1 . .
H H9B 0.4148 0.2471 0.7761 0.026 Uiso calc R 1 . .
C C10 0.11367(6) 0.38216(10) 0.92635(4) 0.0194(2) Uani d . 1 . .
C C8 0.34253(7) 0.38356(11) 0.78410(5) 0.0224(2) Uani d . 1 . .
H H8A 0.3835 0.4337 0.7958 0.027 Uiso calc R 1 . .
H H8B 0.3333 0.3994 0.747 0.027 Uiso calc R 1 . .
C C3 0.39433(7) 0.33444(13) 0.92650(5) 0.0287(3) Uani d . 1 . .
H H3A 0.3855 0.2702 0.9507 0.034 Uiso calc R 1 . .
H H3B 0.4314 0.3862 0.9423 0.034 Uiso calc R 1 . .
C C13 0.13417(7) 0.04913(11) 0.75743(5) 0.0246(3) Uani d . 1 . .
H H13A 0.122 0.0958 0.727 0.037 Uiso calc R 1 . .
H H13B 0.0885 0.02 0.773 0.037 Uiso calc R 1 . .
H H13C 0.1653 -0.0155 0.747 0.037 Uiso calc R 1 . .
C C2 0.42429(7) 0.28769(12) 0.87593(5) 0.0277(3) Uani d . 1 . .
H H2A 0.4437 0.3517 0.8548 0.033 Uiso calc R 1 . .
H H2B 0.4655 0.2342 0.8832 0.033 Uiso calc R 1 . .
C C1 0.37567(8) 0.10064(11) 0.85074(6) 0.0313(3) Uani d . 1 . .
H H1A 0.3335 0.061 0.835 0.047 Uiso calc R 1 . .
H H1B 0.3795 0.0792 0.8873 0.047 Uiso calc R 1 . .
H H1C 0.4212 0.0787 0.8328 0.047 Uiso calc R 1 . .
C C11 0.05541(7) 0.41940(12) 0.96126(5) 0.0268(3) Uani d . 1 . .
H H11A 0.0738 0.4178 0.9969 0.04 Uiso calc R 1 . .
H H11B 0.0129 0.3678 0.958 0.04 Uiso calc R 1 . .
H H11C 0.0403 0.4977 0.9523 0.04 Uiso calc R 1 . .
C C7 0.21055(7) 0.42128(12) 0.77862(5) 0.0286(3) Uani d . 1 . .
H H7A 0.1647 0.4269 0.7986 0.043 Uiso calc R 1 . .
H H7B 0.2084 0.3536 0.7562 0.043 Uiso calc R 1 . .
H H7C 0.2164 0.4903 0.7574 0.043 Uiso calc R 1 . .
C C4 0.29133(8) 0.42676(14) 0.96881(5) 0.0320(3) Uani d . 1 . .
H H4A 0.2803 0.3558 0.9876 0.048 Uiso calc R 1 . .
H H4B 0.2456 0.4703 0.9635 0.048 Uiso calc R 1 . .
H H4C 0.3263 0.4731 0.9889 0.048 Uiso calc R 1 . .
C C5 0.33718(8) 0.50628(11) 0.88781(6) 0.0314(3) Uani d . 1 . .
H H5A 0.3879 0.5052 0.8735 0.038 Uiso calc R 1 . .
H H5B 0.3332 0.5732 0.9112 0.038 Uiso calc R 1 . .
C C6 0.28215(8) 0.51903(11) 0.84414(5) 0.0291(3) Uani d . 1 . .
H H6A 0.2335 0.5412 0.8584 0.035 Uiso calc R 1 . .
H H6B 0.2987 0.5809 0.8206 0.035 Uiso calc R 1 . .
C C15 0.22402(10) 0.01891(14) 1.00438(6) 0.0417(4) Uani d . 1 . .
H H15A 0.2624 0.0243 1.0311 0.063 Uiso calc R 1 . .
H H15B 0.2231 -0.0591 0.9903 0.063 Uiso calc R 1 . .
H H15C 0.1758 0.037 1.0195 0.063 Uiso calc R 1 . .
C C28 0.13501(6) 0.77520(9) 0.83599(4) 0.0170(2) Uani d . 1 . .
C C22 0.02672(6) 0.90383(10) 0.86260(4) 0.0166(2) Uani d . 1 . .
C C16 0.09316(7) 0.77648(10) 0.93762(5) 0.0203(2) Uani d . 1 . .
C C31 0.24965(7) 0.78692(10) 0.76083(5) 0.0236(2) Uani d . 1 . .
H H31 0.2881 0.7898 0.7359 0.028 Uiso calc R 1 . .
C C23 0.05723(6) 1.00800(10) 0.87975(4) 0.0185(2) Uani d . 1 . .
H H23 0.098 1.0056 0.9029 0.022 Uiso calc R 1 . .
C C33 0.12385(6) 0.74263(10) 0.78417(5) 0.0196(2) Uani d . 1 . .
H H33 0.0763 0.7162 0.7739 0.024 Uiso calc R 1 . .
C C25 -0.02870(7) 1.12130(10) 0.83008(5) 0.0218(2) Uani d . 1 . .
H H25 -0.0475 1.1937 0.8195 0.026 Uiso calc R 1 . .
C C24 0.03045(6) 1.11443(10) 0.86432(5) 0.0200(2) Uani d . 1 . .
H H24 0.0526 1.1826 0.8772 0.024 Uiso calc R 1 . .
C C17 0.15045(8) 0.70407(11) 0.95447(5) 0.0252(3) Uani d . 1 . .
H H17 0.1754 0.6585 0.9296 0.03 Uiso calc R 1 . .
C C30 0.26257(6) 0.82196(10) 0.81127(5) 0.0230(2) Uani d . 1 . .
H H30 0.31 0.85 0.8209 0.028 Uiso calc R 1 . .
C C29 0.20624(6) 0.81624(10) 0.84787(5) 0.0203(2) Uani d . 1 . .
H H29 0.2163 0.841 0.8822 0.024 Uiso calc R 1 . .
C C27 -0.03261(6) 0.91433(10) 0.82763(5) 0.0202(2) Uani d . 1 . .
H H27 -0.055 0.8466 0.8145 0.024 Uiso calc R 1 . .
C C26 -0.05977(7) 1.02034(11) 0.81153(5) 0.0232(2) Uani d . 1 . .
H H26 -0.0998 1.0236 0.7877 0.028 Uiso calc R 1 . .
C C18 0.17229(9) 0.69614(11) 1.00624(5) 0.0309(3) Uani d . 1 . .
H H18 0.2114 0.6461 1.0159 0.037 Uiso calc R 1 . .
C C32 0.17980(7) 0.74762(11) 0.74724(5) 0.0228(2) Uani d . 1 . .
H H32 0.1701 0.7241 0.7127 0.027 Uiso calc R 1 . .
C C39 0.02495(7) 0.56791(11) 0.84710(5) 0.0250(3) Uani d . 1 . .
H H39 0.0721 0.5595 0.8315 0.03 Uiso calc R 1 . .
C C37 -0.09323(9) 0.48454(13) 0.86784(6) 0.0367(4) Uani d . 1 . .
H H37 -0.1269 0.422 0.8668 0.044 Uiso calc R 1 . .
C C38 -0.02418(8) 0.47529(12) 0.84537(6) 0.0332(3) Uani d . 1 . .
H H38 -0.0101 0.406 0.8288 0.04 Uiso calc R 1 . .
C C36 -0.11266(8) 0.58632(14) 0.89188(6) 0.0347(3) Uani d . 1 . .
H H36 -0.1599 0.5936 0.9075 0.042 Uiso calc R 1 . .
C C21 0.05813(7) 0.83959(12) 0.97680(5) 0.0272(3) Uani d . 1 . .
H H21 0.0183 0.8888 0.9677 0.033 Uiso calc R 1 . .
C C35 -0.06316(7) 0.67824(12) 0.89324(5) 0.0270(3) Uani d . 1 . .
H H35 -0.0778 0.7472 0.9099 0.032 Uiso calc R 1 . .
C C20 0.07947(8) 0.83283(13) 1.02872(5) 0.0332(3) Uani d . 1 . .
H H20 0.0545 0.8774 1.054 0.04 Uiso calc R 1 . .
C C19 0.13675(9) 0.76146(12) 1.04342(5) 0.0325(3) Uani d . 1 . .
H H19 0.1516 0.7572 1.0786 0.039 Uiso calc R 1 . .
C C34 0.00763(6) 0.67256(10) 0.87080(4) 0.0199(2) Uani d . 1 . .
C C40 0.48712(6) 0.25404(9) 0.18054(4) 0.0148(2) Uani d . 1 . .
C C58 0.50031(6) 0.21166(9) 0.07959(4) 0.0166(2) Uani d . 1 . .
C C41 0.51169(6) 0.35447(9) 0.20514(4) 0.0168(2) Uani d . 1 . .
H H41 0.5016 0.4263 0.1892 0.02 Uiso calc R 1 . .
C C59 0.57738(7) 0.21948(10) 0.08499(5) 0.0209(2) Uani d . 1 . .
H H59 0.5973 0.2471 0.1167 0.025 Uiso calc R 1 . .
C C57 0.43859(6) 0.45021(10) 0.06957(4) 0.0183(2) Uani d . 1 . .
H H57 0.4733 0.4167 0.0466 0.022 Uiso calc R 1 . .
C C46 0.37229(6) 0.16296(10) 0.12738(4) 0.0171(2) Uani d . 1 . .
C C52 0.41435(6) 0.38576(9) 0.11214(4) 0.0167(2) Uani d . 1 . .
C C56 0.41377(7) 0.56188(10) 0.05953(5) 0.0213(2) Uani d . 1 . .
H H56 0.4323 0.6028 0.0306 0.026 Uiso calc R 1 . .
C C42 0.55029(6) 0.35353(10) 0.25207(4) 0.0177(2) Uani d . 1 . .
H H42 0.5652 0.4238 0.2675 0.021 Uiso calc R 1 . .
C C62 0.52288(8) 0.13659(10) -0.00763(5) 0.0253(3) Uani d . 1 . .
H H62 0.5035 0.1078 -0.0392 0.03 Uiso calc R 1 . .
C C45 0.50739(6) 0.15139(9) 0.20554(4) 0.0169(2) Uani d . 1 . .
H H45 0.4937 0.0807 0.19 0.02 Uiso calc R 1 . .
C C47 0.38487(7) 0.04345(10) 0.12609(4) 0.0195(2) Uani d . 1 . .
H H47 0.4339 0.0169 0.1207 0.023 Uiso calc R 1 . .
C C51 0.29741(7) 0.19407(11) 0.13225(5) 0.0220(2) Uani d . 1 . .
H H51 0.285 0.2733 0.1316 0.026 Uiso calc R 1 . .
C C53 0.36449(7) 0.44299(10) 0.14501(5) 0.0209(2) Uani d . 1 . .
H H53 0.3483 0.405 0.1754 0.025 Uiso calc R 1 . .
C C63 0.47515(7) 0.16895(10) 0.03188(4) 0.0216(2) Uani d . 1 . .
H H63 0.4234 0.1619 0.0264 0.026 Uiso calc R 1 . .
C C43 0.56691(6) 0.25028(10) 0.27609(4) 0.0175(2) Uani d . 1 . .
H H43 0.5918 0.2491 0.3085 0.021 Uiso calc R 1 . .
C C44 0.54642(6) 0.14844(10) 0.25192(4) 0.0185(2) Uani d . 1 . .
H H44 0.5591 0.0769 0.2671 0.022 Uiso calc R 1 . .
C C55 0.36226(7) 0.61282(10) 0.09169(5) 0.0243(3) Uani d . 1 . .
H H55 0.3439 0.6875 0.0844 0.029 Uiso calc R 1 . .
C C48 0.32887(7) -0.03750(11) 0.13228(4) 0.0238(2) Uani d . 1 . .
H H48 0.3405 -0.117 0.132 0.029 Uiso calc R 1 . .
C C49 0.25604(7) -0.00221(12) 0.13885(5) 0.0272(3) Uani d . 1 . .
H H49 0.2177 -0.0568 0.1438 0.033 Uiso calc R 1 . .
C C50 0.24055(7) 0.11415(12) 0.13800(5) 0.0271(3) Uani d . 1 . .
H H50 0.1909 0.1397 0.1414 0.033 Uiso calc R 1 . .
C C54 0.33784(7) 0.55293(11) 0.13484(5) 0.0245(3) Uani d . 1 . .
H H54 0.3029 0.587 0.1575 0.029 Uiso calc R 1 . .
C C60 0.62590(7) 0.18829(11) 0.04559(5) 0.0268(3) Uani d . 1 . .
H H60 0.6777 0.1958 0.0506 0.032 Uiso calc R 1 . .
C C61 0.59861(8) 0.14626(11) -0.00092(5) 0.0279(3) Uani d . 1 . .
H H61 0.6314 0.1244 -0.0278 0.034 Uiso calc R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N5 . 2.0619(10) ?
Ni1 N6 . 2.0869(10) ?
Ni1 N3 . 2.0998(10) ?
Ni1 N2 . 2.1019(10) ?
Ni1 N1 . 2.1034(10) ?
Ni1 N4 . 2.1169(10) ?
N1 C1 . 1.4810(16) ?
N1 C9 . 1.4916(15) ?
N1 C2 . 1.4972(16) ?
N3 C6 . 1.4832(16) ?
N3 C7 . 1.4842(16) ?
N3 C8 . 1.4996(15) ?
N2 C4 . 1.4809(16) ?
N2 C3 . 1.4852(16) ?
N2 C5 . 1.5018(18) ?
N4 C10 . 1.1402(15) ?
N5 C12 . 1.1405(15) ?
N6 C14 . 1.1358(16) ?
B1 C22 . 1.6430(17) ?
B1 C28 . 1.6444(17) ?
B1 C16 . 1.6452(17) ?
B1 C34 . 1.6474(17) ?
B2 C58 . 1.6427(16) ?
B2 C52 . 1.6468(16) ?
B2 C40 . 1.6541(16) ?
B2 C46 . 1.6604(17) ?
C12 C13 . 1.4539(16) ?
C14 C15 . 1.4561(18) ?
C9 C8 . 1.5166(17) ?
C10 C11 . 1.4562(16) ?
C3 C2 . 1.5183(19) ?
C5 C6 . 1.510(2) ?
C28 C33 . 1.4068(16) ?
C28 C29 . 1.4075(16) ?
C22 C23 . 1.4050(16) ?
C22 C27 . 1.4066(16) ?
C16 C17 . 1.4047(17) ?
C16 C21 . 1.4047(17) ?
C31 C30 . 1.3861(19) ?
C31 C32 . 1.3883(18) ?
C23 C24 . 1.3898(17) ?
C33 C32 . 1.3951(16) ?
C25 C26 . 1.3889(17) ?
C25 C24 . 1.3892(17) ?
C17 C18 . 1.3981(18) ?
C30 C29 . 1.3945(17) ?
C27 C26 . 1.3930(17) ?
C18 C19 . 1.386(2) ?
C39 C38 . 1.3990(18) ?
C39 C34 . 1.4010(18) ?
C37 C38 . 1.384(2) ?
C37 C36 . 1.385(2) ?
C36 C35 . 1.3968(19) ?
C21 C20 . 1.3984(19) ?
C35 C34 . 1.4092(17) ?
C20 C19 . 1.381(2) ?
C40 C41 . 1.4039(15) ?
C40 C45 . 1.4079(15) ?
C58 C59 . 1.4037(17) ?
C58 C63 . 1.4053(16) ?
C41 C42 . 1.3984(16) ?
C59 C60 . 1.3951(17) ?
C57 C56 . 1.4009(16) ?
C57 C52 . 1.4042(16) ?
C46 C51 . 1.4084(16) ?
C46 C47 . 1.4118(16) ?
C52 C53 . 1.4094(16) ?
C56 C55 . 1.3848(18) ?
C42 C43 . 1.3870(16) ?
C62 C61 . 1.385(2) ?
C62 C63 . 1.3918(17) ?
C45 C44 . 1.3904(16) ?
C47 C48 . 1.3941(17) ?
C51 C50 . 1.3959(17) ?
C53 C54 . 1.3938(17) ?
C43 C44 . 1.3913(16) ?
C55 C54 . 1.3896(19) ?
C48 C49 . 1.3911(19) ?
C49 C50 . 1.385(2) ?
C60 C61 . 1.3884(19) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 Ni1 N6 . . 89.17(4) ?
N5 Ni1 N3 . . 93.06(4) ?
N6 Ni1 N3 . . 177.66(4) ?
N5 Ni1 N2 . . 176.17(4) ?
N6 Ni1 N2 . . 93.19(4) ?
N3 Ni1 N2 . . 84.55(4) ?
N5 Ni1 N1 . . 92.30(4) ?
N6 Ni1 N1 . . 94.75(4) ?
N3 Ni1 N1 . . 84.46(4) ?
N2 Ni1 N1 . . 84.50(4) ?
N5 Ni1 N4 . . 91.01(4) ?
N6 Ni1 N4 . . 86.02(4) ?
N3 Ni1 N4 . . 94.64(4) ?
N2 Ni1 N4 . . 92.16(4) ?
N1 Ni1 N4 . . 176.61(4) ?
C1 N1 C9 . . 108.95(10) ?
C1 N1 C2 . . 109.95(10) ?
C9 N1 C2 . . 111.63(9) ?
C1 N1 Ni1 . . 114.64(8) ?
C9 N1 Ni1 . . 102.89(7) ?
C2 N1 Ni1 . . 108.65(7) ?
C6 N3 C7 . . 108.97(10) ?
C6 N3 C8 . . 111.91(10) ?
C7 N3 C8 . . 109.14(9) ?
C6 N3 Ni1 . . 103.69(7) ?
C7 N3 Ni1 . . 114.51(8) ?
C8 N3 Ni1 . . 108.59(7) ?
C4 N2 C3 . . 109.12(10) ?
C4 N2 C5 . . 109.69(11) ?
C3 N2 C5 . . 111.22(10) ?
C4 N2 Ni1 . . 115.05(8) ?
C3 N2 Ni1 . . 103.25(8) ?
C5 N2 Ni1 . . 108.38(8) ?
C10 N4 Ni1 . . 163.56(10) ?
C12 N5 Ni1 . . 176.77(11) ?
C14 N6 Ni1 . . 173.49(10) ?
C22 B1 C28 . . 102.44(9) ?
C22 B1 C16 . . 111.64(9) ?
C28 B1 C16 . . 112.66(9) ?
C22 B1 C34 . . 111.89(9) ?
C28 B1 C34 . . 113.35(9) ?
C16 B1 C34 . . 105.09(9) ?
C58 B2 C52 . . 109.90(9) ?
C58 B2 C40 . . 108.09(9) ?
C52 B2 C40 . . 108.83(9) ?
C58 B2 C46 . . 108.99(9) ?
C52 B2 C46 . . 111.58(9) ?
C40 B2 C46 . . 109.38(9) ?
N5 C12 C13 . . 178.26(13) ?
N6 C14 C15 . . 179.31(16) ?
N1 C9 C8 . . 110.70(10) ?
N4 C10 C11 . . 178.02(13) ?
N3 C8 C9 . . 111.19(9) ?
N2 C3 C2 . . 111.09(10) ?
N1 C2 C3 . . 110.65(10) ?
N2 C5 C6 . . 111.63(10) ?
N3 C6 C5 . . 111.33(10) ?
C33 C28 C29 . . 115.36(10) ?
C33 C28 B1 . . 121.09(10) ?
C29 C28 B1 . . 123.05(10) ?
C23 C22 C27 . . 115.22(10) ?
C23 C22 B1 . . 121.09(10) ?
C27 C22 B1 . . 123.21(10) ?
C17 C16 C21 . . 115.14(11) ?
C17 C16 B1 . . 122.22(11) ?
C21 C16 B1 . . 122.53(11) ?
C30 C31 C32 . . 119.10(11) ?
C24 C23 C22 . . 122.98(11) ?
C32 C33 C28 . . 122.60(11) ?
C26 C25 C24 . . 118.78(11) ?
C25 C24 C23 . . 120.10(11) ?
C18 C17 C16 . . 122.88(12) ?
C31 C30 C29 . . 120.21(11) ?
C30 C29 C28 . . 122.58(11) ?
C26 C27 C22 . . 122.48(11) ?
C25 C26 C27 . . 120.42(11) ?
C19 C18 C17 . . 119.85(13) ?
C31 C32 C33 . . 120.12(12) ?
C38 C39 C34 . . 122.88(13) ?
C38 C37 C36 . . 119.08(13) ?
C37 C38 C39 . . 120.04(14) ?
C37 C36 C35 . . 120.31(14) ?
C20 C21 C16 . . 122.64(13) ?
C36 C35 C34 . . 122.47(14) ?
C19 C20 C21 . . 120.19(13) ?
C20 C19 C18 . . 119.28(12) ?
C39 C34 C35 . . 115.21(11) ?
C39 C34 B1 . . 124.32(11) ?
C35 C34 B1 . . 120.32(11) ?
C41 C40 C45 . . 114.77(10) ?
C41 C40 B2 . . 123.20(10) ?
C45 C40 B2 . . 121.91(10) ?
C59 C58 C63 . . 115.42(10) ?
C59 C58 B2 . . 122.90(10) ?
C63 C58 B2 . . 121.63(10) ?
C42 C41 C40 . . 122.91(10) ?
C60 C59 C58 . . 122.51(12) ?
C56 C57 C52 . . 122.80(11) ?
C51 C46 C47 . . 114.29(11) ?
C51 C46 B2 . . 125.17(10) ?
C47 C46 B2 . . 120.53(10) ?
C57 C52 C53 . . 114.95(10) ?
C57 C52 B2 . . 123.62(10) ?
C53 C52 B2 . . 121.42(10) ?
C55 C56 C57 . . 120.19(11) ?
C43 C42 C41 . . 120.17(10) ?
C61 C62 C63 . . 120.11(12) ?
C44 C45 C40 . . 123.22(10) ?
C48 C47 C46 . . 123.22(11) ?
C50 C51 C46 . . 123.16(12) ?
C54 C53 C52 . . 122.89(11) ?
C62 C63 C58 . . 122.73(12) ?
C42 C43 C44 . . 118.80(10) ?
C45 C44 C43 . . 120.04(10) ?
C56 C55 C54 . . 118.90(11) ?
C49 C48 C47 . . 120.18(12) ?
C50 C49 C48 . . 118.63(11) ?
C49 C50 C51 . . 120.40(12) ?
C55 C54 C53 . . 120.18(12) ?
C61 C60 C59 . . 120.13(12) ?
C62 C61 C60 . . 119.10(11) ?

