# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_bml208
_database_code_depnum_ccdc_archive 'CCDC 1832465'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[Ni(12-TMC)(NO3)](NO3)'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H48 B N5 Ni O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         668.31
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   29.560(3)
_cell_length_b                   11.5592(14)
_cell_length_c                   9.7924(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3346.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      2.8120
_cell_measurement_theta_max      26.1306
_cell_measurement_temperature    143.(2)

_exptl_crystal_description       CUBIC
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424

_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      143.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            155805
_diffrn_reflns_av_R_equivalents  0.1668
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_full        28.46
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;
;

_reflns_number_total             8401
_reflns_number_gt                6567
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1435
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_number_reflns         8401
_refine_ls_number_parameters     419
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.2165P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.665
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2438 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(6)

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'
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'
B B 0.0013 0.0007 '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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.08225(2) 0.96150(4) 0.09499(7) 0.01399(15) Uani d . . . 1 . .
C C34 0.17761(16) 0.4816(4) 0.3094(5) 0.0167(10) Uani d . . . 1 . .
H H34 0.2076 0.4888 0.343 0.02 Uiso calc U . R 1 . .
C C20 0.07454(16) 0.5460(4) 0.6436(6) 0.0202(10) Uani d . . . 1 . .
H H20 0.0803 0.6038 0.5768 0.024 Uiso calc U . R 1 . .
C C18 0.19569(17) 0.5682(5) 0.7641(5) 0.0213(10) Uani d . . . 1 . .
H H18 0.1853 0.5081 0.8224 0.026 Uiso calc U . R 1 . .
C C28 0.21634(16) 0.1087(4) 0.6551(5) 0.0198(10) Uani d . . . 1 . .
H H28 0.2283 0.035 0.6787 0.024 Uiso calc U . R 1 . .
C C30 0.15767(17) 0.2259(5) 0.5566(5) 0.0218(11) Uani d . . . 1 . .
H H30 0.1297 0.2301 0.5093 0.026 Uiso calc U . R 1 . .
C C24 0.09543(15) 0.3745(5) 0.7607(5) 0.0189(10) Uani d . . . 1 . .
H H24 0.1155 0.3116 0.7753 0.023 Uiso calc U . R 1 . .
C C6 -0.00951(17) 0.8346(5) 0.0775(9) 0.0433(17) Uani d . . . 1 . .
H H6A -0.026 0.7612 0.0819 0.065 Uiso calc U . R 1 . .
H H6B -0.0149 0.8713 -0.0113 0.065 Uiso calc U . R 1 . .
H H6C -0.0201 0.8859 0.1505 0.065 Uiso calc U . R 1 . .
C C12 0.13409(18) 1.1926(4) 0.1104(8) 0.0333(13) Uani d . . . 1 . .
H H12A 0.1169 1.2091 0.1938 0.05 Uiso calc U . R 1 . .
H H12B 0.1169 1.2193 0.0309 0.05 Uiso calc U . R 1 . .
H H12C 0.1632 1.2328 0.1139 0.05 Uiso calc U . R 1 . .
O O1 0.03632(13) 1.0752(4) 0.1977(4) 0.0266(9) Uani d . . . 1 . .
O O3 -0.00822(12) 1.1881(3) 0.0808(6) 0.0386(10) Uani d . . . 1 . .
C C33 0.12731(16) 0.4775(4) 0.1165(5) 0.0191(11) Uani d . . . 1 . .
H H33 0.1221 0.4843 0.0211 0.023 Uiso calc U . R 1 . .
C C32 0.09973(16) 0.4487(4) 0.3450(5) 0.0168(10) Uani d . . . 1 . .
H H32 0.0748 0.4332 0.4033 0.02 Uiso calc U . R 1 . .
C C17 0.22199(17) 0.6536(5) 0.8195(6) 0.0253(11) Uani d . . . 1 . .
H H17 0.2299 0.651 0.9135 0.03 Uiso calc U . R 1 . .
N N4 0.11271(16) 0.8836(4) -0.0736(5) 0.0234(10) Uani d . . . 1 . .
N N1 0.14194(12) 1.0653(3) 0.0993(6) 0.0185(7) Uani d . . . 1 . .
N N2 0.10828(15) 0.8886(4) 0.2730(4) 0.0182(10) Uani d . . . 1 . .
N N3 0.03970(12) 0.8126(3) 0.0945(6) 0.0225(8) Uani d . . . 1 . .
C C9 0.0900(2) 0.9490(6) 0.3936(6) 0.0289(15) Uani d . . . 1 . .
H H9A 0.0573 0.9359 0.3992 0.043 Uiso calc U . R 1 . .
H H9B 0.096 1.0321 0.3855 0.043 Uiso calc U . R 1 . .
H H9C 0.1046 0.919 0.4762 0.043 Uiso calc U . R 1 . .
C C3 0.0920(3) 0.9257(8) -0.2027(7) 0.0399(16) Uani d . . . 1 . .
H H3A 0.0994 1.0076 -0.2157 0.06 Uiso calc U . R 1 . .
H H3B 0.059 0.9166 -0.1979 0.06 Uiso calc U . R 1 . .
H H3C 0.1038 0.8807 -0.2797 0.06 Uiso calc U . R 1 . .
C C22 0.02673(17) 0.4722(5) 0.8227(5) 0.0230(11) Uani d . . . 1 . .
H H22 0.0003 0.4778 0.8774 0.028 Uiso calc U . R 1 . .
C C21 0.03561(16) 0.5543(4) 0.7224(6) 0.0231(11) Uani d . . . 1 . .
H H21 0.015 0.6162 0.7078 0.028 Uiso calc U . R 1 . .
C C19 0.10592(16) 0.4547(4) 0.6593(5) 0.0153(9) Uani d . . . 1 . .
B B1 0.15316(17) 0.4537(5) 0.5685(5) 0.0155(12) Uani d . . . 1 . .
C C13 0.18316(15) 0.5644(4) 0.6255(4) 0.0153(11) Uani d . . . 1 . .
C C16 0.23726(17) 0.7450(5) 0.7373(6) 0.0276(12) Uani d . . . 1 . .
H H16 0.2561 0.8039 0.7739 0.033 Uiso calc U . R 1 . .
C C27 0.23924(17) 0.2078(5) 0.6887(6) 0.0242(11) Uani d . . . 1 . .
H H27 0.2678 0.2028 0.733 0.029 Uiso calc U . R 1 . .
C C26 0.22104(16) 0.3151(4) 0.6585(5) 0.0208(10) Uani d . . . 1 . .
H H26 0.2377 0.3822 0.6831 0.025 Uiso calc U . R 1 . .
C C25 0.17913(13) 0.3297(3) 0.5935(6) 0.0151(8) Uani d . . . 1 . .
C C29 0.17531(15) 0.1178(4) 0.5859(6) 0.0219(9) Uani d . . . 1 . .
H H29 0.1595 0.05 0.5588 0.026 Uiso calc U . R 1 . .
C C23 0.05693(16) 0.3823(5) 0.8416(5) 0.0214(11) Uani d . . . 1 . .
H H23 0.0513 0.3258 0.91 0.026 Uiso calc U . R 1 . .
C C15 0.22415(16) 0.7471(4) 0.6011(8) 0.0308(11) Uani d . . . 1 . .
H H15 0.2334 0.8091 0.5439 0.037 Uiso calc U . R 1 . .
C C14 0.19751(17) 0.6586(4) 0.5484(5) 0.0215(10) Uani d . . . 1 . .
H H14 0.1887 0.6626 0.4552 0.026 Uiso calc U . R 1 . .
C C2 0.1613(2) 0.9159(6) -0.0716(7) 0.0357(16) Uani d . . . 1 . .
H H2A 0.1745 0.9048 -0.1636 0.043 Uiso calc U . R 1 . .
H H2B 0.1778 0.8658 -0.0066 0.043 Uiso calc U . R 1 . .
C C1 0.1659(2) 1.0413(6) -0.0291(7) 0.0352(17) Uani d . . . 1 . .
H H1A 0.1984 1.0601 -0.0178 0.042 Uiso calc U . R 1 . .
H H1B 0.1536 1.0915 -0.102 0.042 Uiso calc U . R 1 . .
C C11 0.16881(19) 1.0272(5) 0.2215(6) 0.0242(13) Uani d . . . 1 . .
H H11A 0.1629 1.0812 0.2979 0.029 Uiso calc U . R 1 . .
H H11B 0.2014 1.032 0.1992 0.029 Uiso calc U . R 1 . .
C C10 0.15801(18) 0.9058(5) 0.2674(6) 0.0228(12) Uani d . . . 1 . .
H H10A 0.1715 0.8496 0.203 0.027 Uiso calc U . R 1 . .
H H10B 0.1712 0.8921 0.3589 0.027 Uiso calc U . R 1 . .
C C8 0.0947(2) 0.7654(5) 0.2772(6) 0.0261(13) Uani d . . . 1 . .
H H8A 0.0972 0.7354 0.3716 0.031 Uiso calc U . R 1 . .
H H8B 0.1149 0.719 0.2177 0.031 Uiso calc U . R 1 . .
C C7 0.0463(2) 0.7563(5) 0.2279(7) 0.0298(13) Uani d . . . 1 . .
H H7A 0.0379 0.6736 0.2204 0.036 Uiso calc U . R 1 . .
H H7B 0.026 0.7926 0.2959 0.036 Uiso calc U . R 1 . .
C C5 0.0558(2) 0.7368(5) -0.0212(6) 0.0306(14) Uani d . . . 1 . .
H H5A 0.0368 0.7516 -0.1027 0.037 Uiso calc U . R 1 . .
H H5B 0.0519 0.6547 0.0048 0.037 Uiso calc U . R 1 . .
C C4 0.1055(2) 0.7580(5) -0.0579(7) 0.0320(15) Uani d . . . 1 . .
H H4A 0.1254 0.7274 0.0151 0.038 Uiso calc U . R 1 . .
H H4B 0.1131 0.7178 -0.1442 0.038 Uiso calc U . R 1 . .
N N5 0.02175(12) 1.1156(3) 0.0860(6) 0.0231(9) Uani d . . . 1 . .
C C37 0.09204(16) 0.4557(4) 0.2050(5) 0.0191(10) Uani d . . . 1 . .
H H37 0.0623 0.4454 0.1702 0.023 Uiso calc U . R 1 . .
C C35 0.14248(15) 0.4635(4) 0.4041(5) 0.0143(9) Uani d . . . 1 . .
C C36 0.17073(17) 0.4895(4) 0.1695(5) 0.0183(10) Uani d . . . 1 . .
H H36 0.1956 0.503 0.1101 0.022 Uiso calc U . R 1 . .
O O2 0.03989(13) 1.0750(4) -0.0215(4) 0.0246(9) Uani 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 N2 . 2.084(4) ?
Ni1 N4 . 2.085(5) ?
Ni1 N3 . 2.131(4) ?
Ni1 N1 . 2.134(3) ?
Ni1 O1 . 2.141(4) ?
Ni1 O2 . 2.143(4) ?
C34 C36 . 1.388(7) ?
C34 C35 . 1.408(7) ?
C34 H34 . 0.95 ?
C20 C21 . 1.389(7) ?
C20 C19 . 1.413(7) ?
C20 H20 . 0.95 ?
C18 C17 . 1.369(7) ?
C18 C13 . 1.408(7) ?
C18 H18 . 0.95 ?
C28 C27 . 1.371(7) ?
C28 C29 . 1.393(7) ?
C28 H28 . 0.95 ?
C30 C29 . 1.384(7) ?
C30 C25 . 1.405(6) ?
C30 H30 . 0.95 ?
C24 C23 . 1.389(7) ?
C24 C19 . 1.394(7) ?
C24 H24 . 0.95 ?
C6 N3 . 1.486(6) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C12 N1 . 1.494(6) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
O1 N5 . 1.265(7) ?
O3 N5 . 1.220(5) ?
C33 C37 . 1.379(7) ?
C33 C36 . 1.391(7) ?
C33 H33 . 0.95 ?
C32 C37 . 1.393(7) ?
C32 C35 . 1.400(6) ?
C32 H32 . 0.95 ?
C17 C16 . 1.402(8) ?
C17 H17 . 0.95 ?
N4 C4 . 1.475(8) ?
N4 C2 . 1.483(8) ?
N4 C3 . 1.487(9) ?
N1 C1 . 1.469(8) ?
N1 C11 . 1.502(7) ?
N2 C9 . 1.473(8) ?
N2 C8 . 1.480(7) ?
N2 C10 . 1.484(7) ?
N3 C7 . 1.472(8) ?
N3 C5 . 1.510(8) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C22 C23 . 1.382(8) ?
C22 C21 . 1.391(8) ?
C22 H22 . 0.95 ?
C21 H21 . 0.95 ?
C19 B1 . 1.655(7) ?
B1 C25 . 1.644(6) ?
B1 C35 . 1.645(6) ?
B1 C13 . 1.654(7) ?
C13 C14 . 1.391(7) ?
C16 C15 . 1.389(9) ?
C16 H16 . 0.95 ?
C27 C26 . 1.384(7) ?
C27 H27 . 0.95 ?
C26 C25 . 1.403(6) ?
C26 H26 . 0.95 ?
C29 H29 . 0.95 ?
C23 H23 . 0.95 ?
C15 C14 . 1.390(7) ?
C15 H15 . 0.95 ?
C14 H14 . 0.95 ?
C2 C1 . 1.514(9) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C11 C10 . 1.508(8) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C8 C7 . 1.515(8) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C5 C4 . 1.533(9) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
N5 O2 . 1.271(7) ?
C37 H37 . 0.95 ?
C36 H36 . 0.95 ?

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
N2 Ni1 N4 . . 109.18(15) ?
N2 Ni1 N3 . . 83.88(18) ?
N4 Ni1 N3 . . 84.53(19) ?
N2 Ni1 N1 . . 84.55(18) ?
N4 Ni1 N1 . . 84.34(19) ?
N3 Ni1 N1 . . 160.34(14) ?
N2 Ni1 O1 . . 95.11(17) ?
N4 Ni1 O1 . . 155.67(18) ?
N3 Ni1 O1 . . 97.03(16) ?
N1 Ni1 O1 . . 99.79(15) ?
N2 Ni1 O2 . . 155.34(17) ?
N4 Ni1 O2 . . 95.47(17) ?
N3 Ni1 O2 . . 98.55(16) ?
N1 Ni1 O2 . . 98.59(15) ?
O1 Ni1 O2 . . 60.23(13) ?
C36 C34 C35 . . 123.5(4) ?
C36 C34 H34 . . 118.2 ?
C35 C34 H34 . . 118.2 ?
C21 C20 C19 . . 122.4(5) ?
C21 C20 H20 . . 118.8 ?
C19 C20 H20 . . 118.8 ?
C17 C18 C13 . . 123.7(5) ?
C17 C18 H18 . . 118.2 ?
C13 C18 H18 . . 118.2 ?
C27 C28 C29 . . 118.9(4) ?
C27 C28 H28 . . 120.5 ?
C29 C28 H28 . . 120.5 ?
C29 C30 C25 . . 123.2(4) ?
C29 C30 H30 . . 118.4 ?
C25 C30 H30 . . 118.4 ?
C23 C24 C19 . . 123.0(5) ?
C23 C24 H24 . . 118.5 ?
C19 C24 H24 . . 118.5 ?
N3 C6 H6A . . 109.5 ?
N3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
N3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N1 C12 H12A . . 109.5 ?
N1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
N1 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N5 O1 Ni1 . . 92.1(3) ?
C37 C33 C36 . . 118.8(4) ?
C37 C33 H33 . . 120.6 ?
C36 C33 H33 . . 120.6 ?
C37 C32 C35 . . 123.2(4) ?
C37 C32 H32 . . 118.4 ?
C35 C32 H32 . . 118.4 ?
C18 C17 C16 . . 119.9(5) ?
C18 C17 H17 . . 120.1 ?
C16 C17 H17 . . 120.1 ?
C4 N4 C2 . . 112.7(5) ?
C4 N4 C3 . . 110.5(5) ?
C2 N4 C3 . . 109.1(5) ?
C4 N4 Ni1 . . 106.3(3) ?
C2 N4 Ni1 . . 107.4(4) ?
C3 N4 Ni1 . . 110.7(4) ?
C1 N1 C12 . . 108.9(5) ?
C1 N1 C11 . . 111.8(4) ?
C12 N1 C11 . . 108.2(5) ?
C1 N1 Ni1 . . 106.0(3) ?
C12 N1 Ni1 . . 115.3(3) ?
C11 N1 Ni1 . . 106.8(3) ?
C9 N2 C8 . . 109.5(4) ?
C9 N2 C10 . . 109.2(5) ?
C8 N2 C10 . . 113.4(4) ?
C9 N2 Ni1 . . 110.1(4) ?
C8 N2 Ni1 . . 108.2(3) ?
C10 N2 Ni1 . . 106.3(3) ?
C7 N3 C6 . . 107.8(5) ?
C7 N3 C5 . . 111.5(4) ?
C6 N3 C5 . . 108.9(5) ?
C7 N3 Ni1 . . 106.1(3) ?
C6 N3 Ni1 . . 116.1(3) ?
C5 N3 Ni1 . . 106.5(3) ?
N2 C9 H9A . . 109.5 ?
N2 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
N2 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N4 C3 H3A . . 109.5 ?
N4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
N4 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C23 C22 C21 . . 119.1(5) ?
C23 C22 H22 . . 120.5 ?
C21 C22 H22 . . 120.5 ?
C20 C21 C22 . . 120.1(5) ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C24 C19 C20 . . 115.3(4) ?
C24 C19 B1 . . 124.4(4) ?
C20 C19 B1 . . 120.1(4) ?
C25 B1 C35 . . 107.2(4) ?
C25 B1 C13 . . 112.0(4) ?
C35 B1 C13 . . 112.3(4) ?
C25 B1 C19 . . 108.7(4) ?
C35 B1 C19 . . 111.3(4) ?
C13 B1 C19 . . 105.4(4) ?
C14 C13 C18 . . 114.8(5) ?
C14 C13 B1 . . 125.9(4) ?
C18 C13 B1 . . 119.4(4) ?
C15 C16 C17 . . 118.3(5) ?
C15 C16 H16 . . 120.8 ?
C17 C16 H16 . . 120.8 ?
C28 C27 C26 . . 120.4(5) ?
C28 C27 H27 . . 119.8 ?
C26 C27 H27 . . 119.8 ?
C27 C26 C25 . . 123.2(5) ?
C27 C26 H26 . . 118.4 ?
C25 C26 H26 . . 118.4 ?
C26 C25 C30 . . 114.4(4) ?
C26 C25 B1 . . 125.8(4) ?
C30 C25 B1 . . 119.7(4) ?
C30 C29 C28 . . 119.8(4) ?
C30 C29 H29 . . 120.1 ?
C28 C29 H29 . . 120.1 ?
C22 C23 C24 . . 120.1(5) ?
C22 C23 H23 . . 119.9 ?
C24 C23 H23 . . 119.9 ?
C16 C15 C14 . . 120.1(5) ?
C16 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C15 C14 C13 . . 123.2(5) ?
C15 C14 H14 . . 118.4 ?
C13 C14 H14 . . 118.4 ?
N4 C2 C1 . . 109.4(5) ?
N4 C2 H2A . . 109.8 ?
C1 C2 H2A . . 109.8 ?
N4 C2 H2B . . 109.8 ?
C1 C2 H2B . . 109.8 ?
H2A C2 H2B . . 108.2 ?
N1 C1 C2 . . 111.9(5) ?
N1 C1 H1A . . 109.2 ?
C2 C1 H1A . . 109.2 ?
N1 C1 H1B . . 109.2 ?
C2 C1 H1B . . 109.2 ?
H1A C1 H1B . . 107.9 ?
N1 C11 C10 . . 113.4(4) ?
N1 C11 H11A . . 108.9 ?
C10 C11 H11A . . 108.9 ?
N1 C11 H11B . . 108.9 ?
C10 C11 H11B . . 108.9 ?
H11A C11 H11B . . 107.7 ?
N2 C10 C11 . . 110.2(4) ?
N2 C10 H10A . . 109.6 ?
C11 C10 H10A . . 109.6 ?
N2 C10 H10B . . 109.6 ?
C11 C10 H10B . . 109.6 ?
H10A C10 H10B . . 108.1 ?
N2 C8 C7 . . 108.3(5) ?
N2 C8 H8A . . 110.0 ?
C7 C8 H8A . . 110.0 ?
N2 C8 H8B . . 110.0 ?
C7 C8 H8B . . 110.0 ?
H8A C8 H8B . . 108.4 ?
N3 C7 C8 . . 112.2(4) ?
N3 C7 H7A . . 109.2 ?
C8 C7 H7A . . 109.2 ?
N3 C7 H7B . . 109.2 ?
C8 C7 H7B . . 109.2 ?
H7A C7 H7B . . 107.9 ?
N3 C5 C4 . . 112.7(4) ?
N3 C5 H5A . . 109.1 ?
C4 C5 H5A . . 109.1 ?
N3 C5 H5B . . 109.1 ?
C4 C5 H5B . . 109.1 ?
H5A C5 H5B . . 107.8 ?
N4 C4 C5 . . 108.7(5) ?
N4 C4 H4A . . 110.0 ?
C5 C4 H4A . . 110.0 ?
N4 C4 H4B . . 110.0 ?
C5 C4 H4B . . 110.0 ?
H4A C4 H4B . . 108.3 ?
O3 N5 O1 . . 122.5(6) ?
O3 N5 O2 . . 121.6(6) ?
O1 N5 O2 . . 115.9(3) ?
C33 C37 C32 . . 120.4(4) ?
C33 C37 H37 . . 119.8 ?
C32 C37 H37 . . 119.8 ?
C32 C35 C34 . . 114.3(4) ?
C32 C35 B1 . . 124.7(4) ?
C34 C35 B1 . . 120.9(4) ?
C34 C36 C33 . . 119.8(4) ?
C34 C36 H36 . . 120.1 ?
C33 C36 H36 . . 120.1 ?
N5 O2 Ni1 . . 91.8(3) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C13 C18 C17 C16 . . . . 1.2(8) ?
C19 C20 C21 C22 . . . . 1.2(8) ?
C23 C22 C21 C20 . . . . -0.5(8) ?
C23 C24 C19 C20 . . . . 0.1(7) ?
C23 C24 C19 B1 . . . . 175.4(5) ?
C21 C20 C19 C24 . . . . -0.9(7) ?
C21 C20 C19 B1 . . . . -176.5(4) ?
C24 C19 B1 C25 . . . . 12.4(6) ?
C20 C19 B1 C25 . . . . -172.5(4) ?
C24 C19 B1 C35 . . . . 130.1(5) ?
C20 C19 B1 C35 . . . . -54.7(6) ?
C24 C19 B1 C13 . . . . -107.8(5) ?
C20 C19 B1 C13 . . . . 67.3(5) ?
C17 C18 C13 C14 . . . . -3.4(7) ?
C17 C18 C13 B1 . . . . 177.3(4) ?
C25 B1 C13 C14 . . . . 122.3(5) ?
C35 B1 C13 C14 . . . . 1.6(6) ?
C19 B1 C13 C14 . . . . -119.7(5) ?
C25 B1 C13 C18 . . . . -58.5(5) ?
C35 B1 C13 C18 . . . . -179.1(4) ?
C19 B1 C13 C18 . . . . 59.5(5) ?
C18 C17 C16 C15 . . . . 1.4(7) ?
C29 C28 C27 C26 . . . . 2.3(8) ?
C28 C27 C26 C25 . . . . 0.0(8) ?
C27 C26 C25 C30 . . . . -2.2(8) ?
C27 C26 C25 B1 . . . . 173.4(5) ?
C29 C30 C25 C26 . . . . 2.2(8) ?
C29 C30 C25 B1 . . . . -173.7(5) ?
C35 B1 C25 C26 . . . . 125.5(5) ?
C13 B1 C25 C26 . . . . 1.9(7) ?
C19 B1 C25 C26 . . . . -114.1(5) ?
C35 B1 C25 C30 . . . . -59.2(6) ?
C13 B1 C25 C30 . . . . 177.3(4) ?
C19 B1 C25 C30 . . . . 61.2(6) ?
C25 C30 C29 C28 . . . . 0.0(8) ?
C27 C28 C29 C30 . . . . -2.3(8) ?
C21 C22 C23 C24 . . . . -0.3(7) ?
C19 C24 C23 C22 . . . . 0.5(8) ?
C17 C16 C15 C14 . . . . -1.6(7) ?
C16 C15 C14 C13 . . . . -0.8(8) ?
C18 C13 C14 C15 . . . . 3.2(7) ?
B1 C13 C14 C15 . . . . -177.5(4) ?
C4 N4 C2 C1 . . . . -156.5(5) ?
C3 N4 C2 C1 . . . . 80.3(7) ?
Ni1 N4 C2 C1 . . . . -39.8(6) ?
C12 N1 C1 C2 . . . . -160.6(5) ?
C11 N1 C1 C2 . . . . 79.9(6) ?
Ni1 N1 C1 C2 . . . . -36.1(6) ?
N4 C2 C1 N1 . . . . 52.6(7) ?
C1 N1 C11 C10 . . . . -92.3(5) ?
C12 N1 C11 C10 . . . . 147.9(5) ?
Ni1 N1 C11 C10 . . . . 23.2(5) ?
C9 N2 C10 C11 . . . . -74.4(6) ?
C8 N2 C10 C11 . . . . 163.1(5) ?
Ni1 N2 C10 C11 . . . . 44.3(5) ?
N1 C11 C10 N2 . . . . -46.5(7) ?
C9 N2 C8 C7 . . . . 79.5(6) ?
C10 N2 C8 C7 . . . . -158.2(5) ?
Ni1 N2 C8 C7 . . . . -40.5(5) ?
C6 N3 C7 C8 . . . . -161.0(5) ?
C5 N3 C7 C8 . . . . 79.5(5) ?
Ni1 N3 C7 C8 . . . . -36.0(5) ?
N2 C8 C7 N3 . . . . 52.7(6) ?
C7 N3 C5 C4 . . . . -90.7(5) ?
C6 N3 C5 C4 . . . . 150.5(5) ?
Ni1 N3 C5 C4 . . . . 24.6(6) ?
C2 N4 C4 C5 . . . . 164.3(5) ?
C3 N4 C4 C5 . . . . -73.2(6) ?
Ni1 N4 C4 C5 . . . . 47.0(5) ?
N3 C5 C4 N4 . . . . -49.2(7) ?
Ni1 O1 N5 O3 . . . . 178.2(4) ?
Ni1 O1 N5 O2 . . . . -1.0(4) ?
C36 C33 C37 C32 . . . . 1.6(7) ?
C35 C32 C37 C33 . . . . 0.3(8) ?
C37 C32 C35 C34 . . . . -2.4(7) ?
C37 C32 C35 B1 . . . . -178.9(4) ?
C36 C34 C35 C32 . . . . 2.7(7) ?
C36 C34 C35 B1 . . . . 179.4(4) ?
C25 B1 C35 C32 . . . . 105.4(5) ?
C13 B1 C35 C32 . . . . -131.2(5) ?
C19 B1 C35 C32 . . . . -13.3(6) ?
C25 B1 C35 C34 . . . . -70.9(5) ?
C13 B1 C35 C34 . . . . 52.5(6) ?
C19 B1 C35 C34 . . . . 170.4(4) ?
C35 C34 C36 C33 . . . . -1.0(8) ?
C37 C33 C36 C34 . . . . -1.3(7) ?
O3 N5 O2 Ni1 . . . . -178.3(4) ?
O1 N5 O2 Ni1 . . . . 1.0(4) ?



####################################################################### 
# 
# 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 1832620'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[Ni(Me6-trien)(NO3)](BPh4)'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H50 B N5 Ni O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         670.33

_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                   11.6991(7)
_cell_length_b                   9.8702(6)
_cell_length_c                   30.3175(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.873(2)
_cell_angle_gamma                90
_cell_volume                     3467.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9693
_cell_measurement_theta_min      2.8523
_cell_measurement_theta_max      27.6716
_cell_measurement_temperature    133.(2)

_exptl_crystal_description       CUBIC
_exptl_crystal_colour            'clear light green'
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432

_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      133.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            161772
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_full        28.44
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40

_refine_special_details          
;
;

_reflns_number_total             8706
_reflns_number_gt                6794
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1457
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_number_reflns         8706
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+9.7967P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.334
_refine_diff_density_min         -0.917
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0023(3)

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'
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'
B B 0.0013 0.0007 '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       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.70535(3) 0.62699(4) 0.09663(2) 0.01761(11) Uani d . . . 1 . .
C C1 0.6821(3) 0.8804(4) 0.04386(13) 0.0376(8) Uani d . . . 1 . .
H H1A 0.6607 0.9518 0.0642 0.045 Uiso calc U . R 1 . .
H H1B 0.6699 0.9168 0.0131 0.045 Uiso calc U . R 1 . .
O O1 0.77763(18) 0.5314(2) 0.04300(7) 0.0255(5) Uani d . . . 1 . .
O O2 0.63019(18) 0.4461(2) 0.06855(7) 0.0257(5) Uani d . . . 1 . .
O O3 0.7054(2) 0.3403(3) 0.01605(9) 0.0440(7) Uani d . . . 1 . .
N N1 0.8350(2) 0.5191(3) 0.14055(8) 0.0205(5) Uani d . . . 1 . .
N N2 0.8242(2) 0.7845(3) 0.10180(8) 0.0224(5) Uani d . . . 1 . .
N N4 0.6053(3) 0.6393(3) 0.15085(12) 0.0476(9) Uani d . . . 1 . .
N N5 0.7051(2) 0.4359(3) 0.04146(8) 0.0273(6) Uani d . . . 1 . .
C C16 0.0545(3) 0.3166(3) 0.24423(10) 0.0303(7) Uani d . . . 1 . .
H H1 0.0127 0.3636 0.2642 0.036 Uiso calc U . R 1 . .
C C17 0.0139(3) 0.1948(3) 0.22539(10) 0.0290(7) Uani d . . . 1 . .
H H16 -0.0557 0.1569 0.2328 0.035 Uiso calc U . R 1 . .
C C18 0.0746(3) 0.1281(3) 0.19564(9) 0.0229(6) Uani d . . . 1 . .
H H17 0.0446 0.0454 0.1829 0.027 Uiso calc U . R 1 . .
C C13 0.1785(3) 0.1775(3) 0.18365(9) 0.0203(6) Uani d . . . 1 . .
C C25 0.1720(3) 0.1781(3) 0.09879(9) 0.0206(6) Uani d . . . 1 . .
C C30 0.2008(3) 0.3076(3) 0.08476(10) 0.0228(6) Uani d . . . 1 . .
H H10 0.2681 0.3502 0.0996 0.027 Uiso calc U . R 1 . .
C C29 0.1355(3) 0.3760(3) 0.05020(10) 0.0279(7) Uani d . . . 1 . .
H H11 0.1587 0.4635 0.0418 0.034 Uiso calc U . R 1 . .
C C28 0.0369(3) 0.3180(4) 0.02787(10) 0.0306(7) Uani d . . . 1 . .
H H2 -0.0083 0.3651 0.0043 0.037 Uiso calc U . R 1 . .
C C22 0.2258(3) -0.3461(3) 0.14136(15) 0.0410(10) Uani d . . . 1 . .
H H3 0.2231 -0.4423 0.1407 0.049 Uiso calc U . R 1 . .
C C21 0.2247(3) -0.2775(3) 0.18087(13) 0.0341(8) Uani d . . . 1 . .
H H20 0.2232 -0.3264 0.2078 0.041 Uiso calc U . R 1 . .
C C20 0.2259(3) -0.1363(3) 0.18136(11) 0.0270(6) Uani d . . . 1 . .
H H4 0.225 -0.0911 0.209 0.032 Uiso calc U . R 1 . .
C C19 0.2284(2) -0.0585(3) 0.14302(10) 0.0231(6) Uani d . . . 1 . .
C C31 0.3804(3) 0.1321(3) 0.15114(10) 0.0226(6) Uani d . . . 1 . .
C C32 0.4458(3) 0.1509(3) 0.11626(11) 0.0253(6) Uani d . . . 1 . .
H H5 0.4068 0.1576 0.0867 0.03 Uiso calc U . R 1 . .
C C33 0.5653(3) 0.1602(3) 0.12308(13) 0.0351(8) Uani d . . . 1 . .
H H9 0.6062 0.174 0.0985 0.042 Uiso calc U . R 1 . .
C C34 0.6249(3) 0.1494(4) 0.16538(15) 0.0398(9) Uani d . . . 1 . .
H H6 0.7067 0.1553 0.1701 0.048 Uiso calc U . R 1 . .
C C35 0.5641(3) 0.1301(4) 0.20082(14) 0.0450(9) Uani d . . . 1 . .
H H8 0.6039 0.1221 0.2302 0.054 Uiso calc U . R 1 . .
C C36 0.4447(3) 0.1223(4) 0.19346(12) 0.0386(8) Uani d . . . 1 . .
H H7 0.4046 0.1097 0.2184 0.046 Uiso calc U . R 1 . .
C C26 0.0714(3) 0.1230(4) 0.07510(10) 0.0285(7) Uani d . . . 1 . .
H H13 0.0476 0.0354 0.0832 0.034 Uiso calc U . R 1 . .
C C27 0.0049(3) 0.1903(4) 0.04033(11) 0.0336(8) Uani d . . . 1 . .
H H12 -0.0625 0.1486 0.0252 0.04 Uiso calc U . R 1 . .
C C15 0.1568(3) 0.3682(3) 0.23338(10) 0.0323(7) Uani d . . . 1 . .
H H15 0.1862 0.451 0.2463 0.039 Uiso calc U . R 1 . .
C C14 0.2169(3) 0.3000(3) 0.20374(10) 0.0268(7) Uani d . . . 1 . .
H H14 0.287 0.338 0.1968 0.032 Uiso calc U . R 1 . .
C C24 0.2318(3) -0.1329(3) 0.10375(12) 0.0316(7) Uani d . . . 1 . .
H H19 0.235 -0.0851 0.0767 0.038 Uiso calc U . R 1 . .
C C23 0.2307(3) -0.2733(4) 0.10276(14) 0.0397(9) Uani d . . . 1 . .
H H18 0.2333 -0.3196 0.0754 0.048 Uiso calc U . R 1 . .
C C4 0.9313(3) 0.6183(4) 0.15090(11) 0.0302(7) Uani d . . . 1 . .
H H21 1.0054 0.5691 0.1574 0.036 Uiso calc U . R 1 . .
H H22 0.9197 0.6714 0.1776 0.036 Uiso calc U . R 1 . .
C C3 0.9361(3) 0.7138(3) 0.11175(11) 0.0288(7) Uani d . . . 1 . .
H H35 0.9989 0.7806 0.1192 0.035 Uiso calc U . R 1 . .
H H36 0.9521 0.6617 0.0854 0.035 Uiso calc U . R 1 . .
C C2 0.8078(3) 0.8433(4) 0.05648(11) 0.0309(7) Uani d . . . 1 . .
H H31 0.8311 0.7768 0.0349 0.037 Uiso calc U . R 1 . .
H H30 0.8565 0.9251 0.0557 0.037 Uiso calc U . R 1 . .
N N3 0.6077(2) 0.7596(3) 0.04669(8) 0.0243(5) Uani d . . . 1 . .
C C12 0.5845(3) 0.6955(4) 0.00208(10) 0.0293(7) Uani d . . . 1 . .
H H24 0.5421 0.6107 0.0043 0.044 Uiso calc U . R 1 . .
H H25 0.6578 0.6765 -0.0089 0.044 Uiso calc U . R 1 . .
H H26 0.5383 0.7571 -0.0186 0.044 Uiso calc U . R 1 . .
C C11 0.4951(3) 0.8019(5) 0.05865(14) 0.0485(11) Uani d . . . 1 . .
H H29 0.4632 0.8746 0.0387 0.073 Uiso calc U . R 1 . .
H H28 0.5052 0.8346 0.0895 0.073 Uiso calc U . R 1 . .
H H27 0.4422 0.7245 0.0558 0.073 Uiso calc U . R 1 . .
C C10 0.8175(3) 0.8943(4) 0.13476(13) 0.0373(8) Uani d . . . 1 . .
H H34 0.8311 0.8565 0.1649 0.056 Uiso calc U . R 1 . .
H H33 0.7408 0.936 0.1297 0.056 Uiso calc U . R 1 . .
H H32 0.8762 0.963 0.1314 0.056 Uiso calc U . R 1 . .
C C5 0.7849(3) 0.4822(4) 0.18094(11) 0.0350(8) Uani d . . . 1 . .
H H43 0.8471 0.4721 0.2064 0.042 Uiso calc U . R 1 . .
H H37 0.7438 0.3946 0.1763 0.042 Uiso calc U . R 1 . .
C C6 0.7000(4) 0.5939(5) 0.19123(13) 0.0475(10) Uani d . . . 1 . .
H H41 0.7454 0.6748 0.2021 0.057 Uiso calc U . R 1 . .
H H42 0.6594 0.5619 0.2159 0.057 Uiso calc U . R 1 . .
C C8 0.5167(3) 0.5302(4) 0.14414(14) 0.0426(10) Uani d . . . 1 . .
H H38 0.4767 0.5242 0.1704 0.064 Uiso calc U . R 1 . .
H H40 0.5543 0.4435 0.1397 0.064 Uiso calc U . R 1 . .
H H39 0.4608 0.5511 0.1179 0.064 Uiso calc U . R 1 . .
C C7 0.5581(5) 0.7525(5) 0.16904(18) 0.0704(16) Uani d . . . 1 . .
H H7A 0.4952 0.7889 0.1476 0.106 Uiso calc U . R 1 . .
H H7B 0.6179 0.8218 0.1758 0.106 Uiso calc U . R 1 . .
H H7C 0.5281 0.7266 0.1965 0.106 Uiso calc U . R 1 . .
C C9 0.8822(3) 0.3940(3) 0.12289(10) 0.0279(7) Uani d . . . 1 . .
H H44 0.9373 0.352 0.1462 0.042 Uiso calc U . R 1 . .
H H46 0.9215 0.4167 0.0973 0.042 Uiso calc U . R 1 . .
H H45 0.8191 0.3306 0.1135 0.042 Uiso calc U . R 1 . .
B B1 0.2401(3) 0.1073(3) 0.14374(11) 0.0195(6) Uani 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 N2 . 2.078(3) ?
Ni1 O2 . 2.117(2) ?
Ni1 N4 . 2.148(3) ?
Ni1 O1 . 2.151(2) ?
Ni1 N1 . 2.158(3) ?
Ni1 N3 . 2.200(3) ?
C1 N3 . 1.486(4) ?
C1 C2 . 1.513(5) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
O1 N5 . 1.266(4) ?
O2 N5 . 1.284(3) ?
O3 N5 . 1.218(3) ?
N1 C5 . 1.474(4) ?
N1 C9 . 1.482(4) ?
N1 C4 . 1.494(4) ?
N2 C3 . 1.478(4) ?
N2 C2 . 1.480(4) ?
N2 C10 . 1.483(4) ?
N4 C7 . 1.393(5) ?
N4 C8 . 1.488(4) ?
N4 C6 . 1.599(6) ?
C16 C15 . 1.381(5) ?
C16 C17 . 1.386(5) ?
C16 H1 . 0.95 ?
C17 C18 . 1.388(4) ?
C17 H16 . 0.95 ?
C18 C13 . 1.403(4) ?
C18 H17 . 0.95 ?
C13 C14 . 1.400(4) ?
C13 B1 . 1.645(4) ?
C25 C26 . 1.402(4) ?
C25 C30 . 1.402(4) ?
C25 B1 . 1.638(4) ?
C30 C29 . 1.385(4) ?
C30 H10 . 0.95 ?
C29 C28 . 1.379(5) ?
C29 H11 . 0.95 ?
C28 C27 . 1.382(5) ?
C28 H2 . 0.95 ?
C22 C21 . 1.377(6) ?
C22 C23 . 1.381(6) ?
C22 H3 . 0.95 ?
C21 C20 . 1.394(5) ?
C21 H20 . 0.95 ?
C20 C19 . 1.397(4) ?
C20 H4 . 0.95 ?
C19 C24 . 1.404(4) ?
C19 B1 . 1.642(4) ?
C31 C36 . 1.399(5) ?
C31 C32 . 1.400(4) ?
C31 B1 . 1.644(4) ?
C32 C33 . 1.388(5) ?
C32 H5 . 0.95 ?
C33 C34 . 1.378(6) ?
C33 H9 . 0.95 ?
C34 C35 . 1.381(6) ?
C34 H6 . 0.95 ?
C35 C36 . 1.385(5) ?
C35 H8 . 0.95 ?
C36 H7 . 0.95 ?
C26 C27 . 1.391(5) ?
C26 H13 . 0.95 ?
C27 H12 . 0.95 ?
C15 C14 . 1.389(4) ?
C15 H15 . 0.95 ?
C14 H14 . 0.95 ?
C24 C23 . 1.386(5) ?
C24 H19 . 0.95 ?
C23 H18 . 0.95 ?
C4 C3 . 1.522(5) ?
C4 H21 . 0.99 ?
C4 H22 . 0.99 ?
C3 H35 . 0.99 ?
C3 H36 . 0.99 ?
C2 H31 . 0.99 ?
C2 H30 . 0.99 ?
N3 C11 . 1.473(4) ?
N3 C12 . 1.484(4) ?
C12 H24 . 0.98 ?
C12 H25 . 0.98 ?
C12 H26 . 0.98 ?
C11 H29 . 0.98 ?
C11 H28 . 0.98 ?
C11 H27 . 0.98 ?
C10 H34 . 0.98 ?
C10 H33 . 0.98 ?
C10 H32 . 0.98 ?
C5 C6 . 1.544(5) ?
C5 H43 . 0.99 ?
C5 H37 . 0.99 ?
C6 H41 . 0.99 ?
C6 H42 . 0.99 ?
C8 H38 . 0.98 ?
C8 H40 . 0.98 ?
C8 H39 . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C9 H44 . 0.98 ?
C9 H46 . 0.98 ?
C9 H45 . 0.98 ?

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
N2 Ni1 O2 . . 153.97(9) ?
N2 Ni1 N4 . . 109.23(11) ?
O2 Ni1 N4 . . 96.62(10) ?
N2 Ni1 O1 . . 93.26(9) ?
O2 Ni1 O1 . . 60.71(8) ?
N4 Ni1 O1 . . 156.23(10) ?
N2 Ni1 N1 . . 85.19(10) ?
O2 Ni1 N1 . . 92.86(9) ?
N4 Ni1 N1 . . 88.08(13) ?
O1 Ni1 N1 . . 86.21(9) ?
N2 Ni1 N3 . . 83.44(10) ?
O2 Ni1 N3 . . 94.43(9) ?
N4 Ni1 N3 . . 101.94(13) ?
O1 Ni1 N3 . . 87.81(9) ?
N1 Ni1 N3 . . 166.82(9) ?
N3 C1 C2 . . 110.4(3) ?
N3 C1 H1A . . 109.6 ?
C2 C1 H1A . . 109.6 ?
N3 C1 H1B . . 109.6 ?
C2 C1 H1B . . 109.6 ?
H1A C1 H1B . . 108.1 ?
N5 O1 Ni1 . . 91.36(16) ?
N5 O2 Ni1 . . 92.37(17) ?
C5 N1 C9 . . 107.7(2) ?
C5 N1 C4 . . 111.2(3) ?
C9 N1 C4 . . 108.3(2) ?
C5 N1 Ni1 . . 108.0(2) ?
C9 N1 Ni1 . . 116.98(18) ?
C4 N1 Ni1 . . 104.62(18) ?
C3 N2 C2 . . 111.9(2) ?
C3 N2 C10 . . 109.6(3) ?
C2 N2 C10 . . 109.1(3) ?
C3 N2 Ni1 . . 103.10(19) ?
C2 N2 Ni1 . . 102.90(18) ?
C10 N2 Ni1 . . 120.1(2) ?
C7 N4 C8 . . 109.2(3) ?
C7 N4 C6 . . 101.1(4) ?
C8 N4 C6 . . 107.4(3) ?
C7 N4 Ni1 . . 129.4(3) ?
C8 N4 Ni1 . . 107.3(2) ?
C6 N4 Ni1 . . 100.2(2) ?
O3 N5 O1 . . 122.7(3) ?
O3 N5 O2 . . 121.8(3) ?
O1 N5 O2 . . 115.5(2) ?
C15 C16 C17 . . 118.8(3) ?
C15 C16 H1 . . 120.6 ?
C17 C16 H1 . . 120.6 ?
C16 C17 C18 . . 120.1(3) ?
C16 C17 H16 . . 120.0 ?
C18 C17 H16 . . 120.0 ?
C17 C18 C13 . . 122.8(3) ?
C17 C18 H17 . . 118.6 ?
C13 C18 H17 . . 118.6 ?
C14 C13 C18 . . 115.2(3) ?
C14 C13 B1 . . 122.5(3) ?
C18 C13 B1 . . 121.8(3) ?
C26 C25 C30 . . 114.7(3) ?
C26 C25 B1 . . 122.6(3) ?
C30 C25 B1 . . 122.1(3) ?
C29 C30 C25 . . 122.9(3) ?
C29 C30 H10 . . 118.5 ?
C25 C30 H10 . . 118.5 ?
C28 C29 C30 . . 120.4(3) ?
C28 C29 H11 . . 119.8 ?
C30 C29 H11 . . 119.8 ?
C29 C28 C27 . . 119.0(3) ?
C29 C28 H2 . . 120.5 ?
C27 C28 H2 . . 120.5 ?
C21 C22 C23 . . 119.2(3) ?
C21 C22 H3 . . 120.4 ?
C23 C22 H3 . . 120.4 ?
C22 C21 C20 . . 120.0(3) ?
C22 C21 H20 . . 120.0 ?
C20 C21 H20 . . 120.0 ?
C21 C20 C19 . . 122.8(3) ?
C21 C20 H4 . . 118.6 ?
C19 C20 H4 . . 118.6 ?
C20 C19 C24 . . 115.1(3) ?
C20 C19 B1 . . 123.2(3) ?
C24 C19 B1 . . 121.4(3) ?
C36 C31 C32 . . 114.9(3) ?
C36 C31 B1 . . 121.1(3) ?
C32 C31 B1 . . 123.7(3) ?
C33 C32 C31 . . 122.7(3) ?
C33 C32 H5 . . 118.7 ?
C31 C32 H5 . . 118.7 ?
C34 C33 C32 . . 120.3(3) ?
C34 C33 H9 . . 119.8 ?
C32 C33 H9 . . 119.8 ?
C33 C34 C35 . . 119.1(3) ?
C33 C34 H6 . . 120.5 ?
C35 C34 H6 . . 120.5 ?
C34 C35 C36 . . 119.9(4) ?
C34 C35 H8 . . 120.1 ?
C36 C35 H8 . . 120.1 ?
C35 C36 C31 . . 123.2(3) ?
C35 C36 H7 . . 118.4 ?
C31 C36 H7 . . 118.4 ?
C27 C26 C25 . . 123.1(3) ?
C27 C26 H13 . . 118.4 ?
C25 C26 H13 . . 118.4 ?
C28 C27 C26 . . 119.9(3) ?
C28 C27 H12 . . 120.1 ?
C26 C27 H12 . . 120.1 ?
C16 C15 C14 . . 120.5(3) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C15 C14 C13 . . 122.6(3) ?
C15 C14 H14 . . 118.7 ?
C13 C14 H14 . . 118.7 ?
C23 C24 C19 . . 122.7(3) ?
C23 C24 H19 . . 118.7 ?
C19 C24 H19 . . 118.7 ?
C22 C23 C24 . . 120.2(3) ?
C22 C23 H18 . . 119.9 ?
C24 C23 H18 . . 119.9 ?
N1 C4 C3 . . 110.4(2) ?
N1 C4 H21 . . 109.6 ?
C3 C4 H21 . . 109.6 ?
N1 C4 H22 . . 109.6 ?
C3 C4 H22 . . 109.6 ?
H21 C4 H22 . . 108.1 ?
N2 C3 C4 . . 109.0(3) ?
N2 C3 H35 . . 109.9 ?
C4 C3 H35 . . 109.9 ?
N2 C3 H36 . . 109.9 ?
C4 C3 H36 . . 109.9 ?
H35 C3 H36 . . 108.3 ?
N2 C2 C1 . . 109.1(3) ?
N2 C2 H31 . . 109.9 ?
C1 C2 H31 . . 109.9 ?
N2 C2 H30 . . 109.9 ?
C1 C2 H30 . . 109.9 ?
H31 C2 H30 . . 108.3 ?
C11 N3 C12 . . 106.7(3) ?
C11 N3 C1 . . 109.7(3) ?
C12 N3 C1 . . 109.0(3) ?
C11 N3 Ni1 . . 113.4(2) ?
C12 N3 Ni1 . . 112.7(2) ?
C1 N3 Ni1 . . 105.31(18) ?
N3 C12 H24 . . 109.5 ?
N3 C12 H25 . . 109.5 ?
H24 C12 H25 . . 109.5 ?
N3 C12 H26 . . 109.5 ?
H24 C12 H26 . . 109.5 ?
H25 C12 H26 . . 109.5 ?
N3 C11 H29 . . 109.5 ?
N3 C11 H28 . . 109.5 ?
H29 C11 H28 . . 109.5 ?
N3 C11 H27 . . 109.5 ?
H29 C11 H27 . . 109.5 ?
H28 C11 H27 . . 109.5 ?
N2 C10 H34 . . 109.5 ?
N2 C10 H33 . . 109.5 ?
H34 C10 H33 . . 109.5 ?
N2 C10 H32 . . 109.5 ?
H34 C10 H32 . . 109.5 ?
H33 C10 H32 . . 109.5 ?
N1 C5 C6 . . 109.4(3) ?
N1 C5 H43 . . 109.8 ?
C6 C5 H43 . . 109.8 ?
N1 C5 H37 . . 109.8 ?
C6 C5 H37 . . 109.8 ?
H43 C5 H37 . . 108.2 ?
C5 C6 N4 . . 116.3(3) ?
C5 C6 H41 . . 108.2 ?
N4 C6 H41 . . 108.2 ?
C5 C6 H42 . . 108.2 ?
N4 C6 H42 . . 108.2 ?
H41 C6 H42 . . 107.4 ?
N4 C8 H38 . . 109.5 ?
N4 C8 H40 . . 109.5 ?
H38 C8 H40 . . 109.5 ?
N4 C8 H39 . . 109.5 ?
H38 C8 H39 . . 109.5 ?
H40 C8 H39 . . 109.5 ?
N4 C7 H7A . . 109.5 ?
N4 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
N4 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N1 C9 H44 . . 109.5 ?
N1 C9 H46 . . 109.5 ?
H44 C9 H46 . . 109.5 ?
N1 C9 H45 . . 109.5 ?
H44 C9 H45 . . 109.5 ?
H46 C9 H45 . . 109.5 ?
C25 B1 C19 . . 112.6(2) ?
C25 B1 C31 . . 114.4(2) ?
C19 B1 C31 . . 103.3(2) ?
C25 B1 C13 . . 102.7(2) ?
C19 B1 C13 . . 112.7(2) ?
C31 B1 C13 . . 111.6(2) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ni1 O1 N5 O3 . . . . -177.7(3) ?
Ni1 O1 N5 O2 . . . . 2.4(2) ?
Ni1 O2 N5 O3 . . . . 177.6(3) ?
Ni1 O2 N5 O1 . . . . -2.5(3) ?
C15 C16 C17 C18 . . . . -1.1(5) ?
C16 C17 C18 C13 . . . . 0.8(5) ?
C17 C18 C13 C14 . . . . -0.2(4) ?
C17 C18 C13 B1 . . . . -172.1(3) ?
C26 C25 C30 C29 . . . . -0.1(4) ?
B1 C25 C30 C29 . . . . -171.7(3) ?
C25 C30 C29 C28 . . . . 0.3(5) ?
C30 C29 C28 C27 . . . . -0.5(5) ?
C23 C22 C21 C20 . . . . 1.5(5) ?
C22 C21 C20 C19 . . . . -0.1(5) ?
C21 C20 C19 C24 . . . . -1.1(5) ?
C21 C20 C19 B1 . . . . -175.0(3) ?
C36 C31 C32 C33 . . . . -0.4(5) ?
B1 C31 C32 C33 . . . . -174.4(3) ?
C31 C32 C33 C34 . . . . 0.7(5) ?
C32 C33 C34 C35 . . . . -0.4(5) ?
C33 C34 C35 C36 . . . . -0.2(6) ?
C34 C35 C36 C31 . . . . 0.5(7) ?
C32 C31 C36 C35 . . . . -0.2(6) ?
B1 C31 C36 C35 . . . . 174.0(4) ?
C30 C25 C26 C27 . . . . 0.1(5) ?
B1 C25 C26 C27 . . . . 171.7(3) ?
C29 C28 C27 C26 . . . . 0.4(5) ?
C25 C26 C27 C28 . . . . -0.3(5) ?
C17 C16 C15 C14 . . . . 0.7(5) ?
C16 C15 C14 C13 . . . . -0.1(5) ?
C18 C13 C14 C15 . . . . -0.1(4) ?
B1 C13 C14 C15 . . . . 171.7(3) ?
C20 C19 C24 C23 . . . . 1.1(5) ?
B1 C19 C24 C23 . . . . 175.1(3) ?
C21 C22 C23 C24 . . . . -1.5(5) ?
C19 C24 C23 C22 . . . . 0.2(6) ?
C5 N1 C4 C3 . . . . -147.3(3) ?
C9 N1 C4 C3 . . . . 94.4(3) ?
Ni1 N1 C4 C3 . . . . -31.0(3) ?
C2 N2 C3 C4 . . . . -161.4(3) ?
C10 N2 C3 C4 . . . . 77.5(3) ?
Ni1 N2 C3 C4 . . . . -51.5(3) ?
N1 C4 C3 N2 . . . . 58.1(4) ?
C3 N2 C2 C1 . . . . 165.0(3) ?
C10 N2 C2 C1 . . . . -73.6(3) ?
Ni1 N2 C2 C1 . . . . 55.0(3) ?
N3 C1 C2 N2 . . . . -57.2(4) ?
C2 C1 N3 C11 . . . . 149.4(3) ?
C2 C1 N3 C12 . . . . -94.1(3) ?
C2 C1 N3 Ni1 . . . . 27.0(3) ?
C9 N1 C5 C6 . . . . -160.8(3) ?
C4 N1 C5 C6 . . . . 80.6(4) ?
Ni1 N1 C5 C6 . . . . -33.6(3) ?
N1 C5 C6 N4 . . . . 50.4(4) ?
C7 N4 C6 C5 . . . . -170.7(4) ?
C8 N4 C6 C5 . . . . 75.0(4) ?
Ni1 N4 C6 C5 . . . . -36.9(4) ?
C26 C25 B1 C19 . . . . 31.5(4) ?
C30 C25 B1 C19 . . . . -157.6(3) ?
C26 C25 B1 C31 . . . . 149.0(3) ?
C30 C25 B1 C31 . . . . -40.1(4) ?
C26 C25 B1 C13 . . . . -90.0(3) ?
C30 C25 B1 C13 . . . . 80.9(3) ?
C20 C19 B1 C25 . . . . -147.8(3) ?
C24 C19 B1 C25 . . . . 38.7(4) ?
C20 C19 B1 C31 . . . . 88.3(3) ?
C24 C19 B1 C31 . . . . -85.2(3) ?
C20 C19 B1 C13 . . . . -32.2(4) ?
C24 C19 B1 C13 . . . . 154.3(3) ?
C36 C31 B1 C25 . . . . 157.1(3) ?
C32 C31 B1 C25 . . . . -29.3(4) ?
C36 C31 B1 C19 . . . . -80.2(4) ?
C32 C31 B1 C19 . . . . 93.4(3) ?
C36 C31 B1 C13 . . . . 41.1(4) ?
C32 C31 B1 C13 . . . . -145.3(3) ?
C14 C13 B1 C25 . . . . -87.6(3) ?
C18 C13 B1 C25 . . . . 83.7(3) ?
C14 C13 B1 C19 . . . . 151.0(3) ?
C18 C13 B1 C19 . . . . -37.7(4) ?
C14 C13 B1 C31 . . . . 35.3(4) ?
C18 C13 B1 C31 . . . . -153.4(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C8 H40 O2 . 0.98 2.44 2.922(4) 109.7 ?
C12 H25 O1 . 0.98 2.43 2.916(4) 110.3 ?
C12 H24 O2 . 0.98 2.64 3.180(4) 115.2 ?
C2 H31 O1 . 0.99 2.52 3.119(4) 118.6 ?
C3 H36 O1 . 0.99 2.60 3.156(4) 115.7 ?
C8 H40 O2 . 0.98 2.44 2.922(4) 109.7 ?
C12 H25 O1 . 0.98 2.43 2.916(4) 110.3 ?
C12 H24 O2 . 0.98 2.64 3.180(4) 115.2 ?
C2 H31 O1 . 0.99 2.52 3.119(4) 118.6 ?
C3 H36 O1 . 0.99 2.60 3.156(4) 115.7 ?
C11 H27 O3 3_665 0.98 2.67 3.339(5) 126.2 ?
C12 H25 O1 . 0.98 2.43 2.916(4) 110.3 ?
C12 H24 O2 . 0.98 2.64 3.180(4) 115.2 ?
C2 H31 O1 . 0.99 2.52 3.119(4) 118.6 ?
C3 H36 O1 . 0.99 2.60 3.156(4) 115.7 ?
C12 H24 O2 . 0.98 2.64 3.180(4) 115.2 ?
C2 H31 O1 . 0.99 2.52 3.119(4) 118.6 ?
C3 H36 O1 . 0.99 2.60 3.156(4) 115.7 ?
C3 H36 O1 . 0.99 2.60 3.156(4) 115.7 ?
C2 H31 O1 . 0.99 2.52 3.119(4) 118.6 ?
C12 H24 O2 . 0.98 2.64 3.180(4) 115.2 ?
C3 H36 O1 . 0.99 2.60 3.156(4) 115.7 ?
C2 H31 O1 . 0.99 2.52 3.119(4) 118.6 ?
C12 H24 O2 . 0.98 2.64 3.180(4) 115.2 ?
C3 H36 O1 . 0.99 2.60 3.156(4) 115.7 ?
C2 H31 O1 . 0.99 2.52 3.119(4) 118.6 ?
C12 H24 O2 . 0.98 2.64 3.180(4) 115.2 ?
C12 H25 O1 . 0.98 2.43 2.916(4) 110.3 ?
C11 H27 O3 3_665 0.98 2.67 3.339(5) 126.2 ?
C3 H36 O1 . 0.99 2.60 3.156(4) 115.7 ?
C2 H31 O1 . 0.99 2.52 3.119(4) 118.6 ?
C12 H24 O2 . 0.98 2.64 3.180(4) 115.2 ?
C12 H25 O1 . 0.98 2.43 2.916(4) 110.3 ?
C8 H40 O2 . 0.98 2.44 2.922(4) 109.7 ?



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1832619'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[Ni(Me6-trien](ClO4)(BPh4)((CH3)2CO)'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H56 B Cl N4 Ni O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         765.84
_chemical_absolute_configuration unk

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   35.547(2)
_cell_length_b                   11.6830(7)
_cell_length_c                   9.2810(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3854.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.8611
_cell_measurement_theta_max      25.3237
_cell_measurement_temperature    133.(2)

_exptl_crystal_description       CUBIC
_exptl_crystal_colour            'clear light red'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632

_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      133.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            167965
_diffrn_reflns_av_R_equivalents  0.1506
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;
;

_reflns_number_total             9597
_reflns_number_gt                7559
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1546
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_number_reflns         9597
_refine_ls_number_parameters     469
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+6.6235P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.669
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0042(8)
_refine_ls_abs_structure_details 
;
Flack x determined using 2900 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(5)

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.11670(2) 0.57234(6) 0.47980(9) 0.01424(18) Uani d . . . 1 . .
Cl Cl1 0.05383(4) 0.63947(12) 0.99411(19) 0.0238(3) Uani d . . . 1 . .
O O1 0.0392(2) 0.5837(6) 1.1179(7) 0.064(2) Uani d . . . 1 . .
O O2 0.08506(16) 0.5766(5) 0.9364(6) 0.0456(16) Uani d . . . 1 . .
O O3 0.02479(15) 0.6487(6) 0.8877(6) 0.0431(15) Uani d . . . 1 . .
O O4 0.06621(16) 0.7515(4) 1.0339(7) 0.0450(15) Uani d . . . 1 . .
O O5 0.03860(14) -0.0273(4) 0.5797(5) 0.0281(11) Uani d . . . 1 . .
N N4 0.16434(18) 0.6506(7) 0.5396(8) 0.046(2) Uani d . . . 1 . .
N N3 0.09113(13) 0.7149(4) 0.5168(5) 0.0128(10) Uani d . . . 1 . .
N N2 0.06836(12) 0.4984(4) 0.4887(7) 0.0174(9) Uani d . . . 1 . .
C C25 0.12171(16) 0.1344(5) 1.0211(6) 0.0169(13) Uani d . . . 1 . .
C C11 0.1952(2) 0.6709(9) 0.4444(8) 0.045(2) Uani d . . . 1 . .
H H3 0.2147 0.7144 0.495 0.068 Uiso calc U . R 1 . .
H H2 0.1864 0.7148 0.3609 0.068 Uiso calc U . R 1 . .
H H1 0.2055 0.5976 0.412 0.068 Uiso calc U . R 1 . .
C C10 0.1751(2) 0.5945(6) 0.6762(8) 0.0285(16) Uani d . . . 1 . .
H H5 0.1817 0.5145 0.6575 0.043 Uiso calc U . R 1 . .
H H4 0.1539 0.5976 0.7436 0.043 Uiso calc U . R 1 . .
H H6 0.1967 0.6343 0.7181 0.043 Uiso calc U . R 1 . .
C C9 0.1527(3) 0.7758(7) 0.5863(12) 0.049(2) Uani d . . . 1 . .
H H29 0.1567 0.8291 0.505 0.059 Uiso calc U . R 1 . .
H H28 0.1686 0.801 0.6678 0.059 Uiso calc U . R 1 . .
C C41 0.1099(2) 0.7789(6) 0.6329(8) 0.0256(15) Uani d . . . 1 . .
H H26 0.1062 0.7412 0.7273 0.031 Uiso calc U . R 1 . .
H H27 0.1005 0.8585 0.6383 0.031 Uiso calc U . R 1 . .
C C7 0.0921(2) 0.7780(6) 0.3797(8) 0.0255(15) Uani d . . . 1 . .
H H8 0.0805 0.8534 0.3928 0.038 Uiso calc U . R 1 . .
H H7 0.0782 0.7351 0.3063 0.038 Uiso calc U . R 1 . .
H H9 0.1183 0.7875 0.3487 0.038 Uiso calc U . R 1 . .
C C6 0.05102(18) 0.6908(5) 0.5549(7) 0.0208(14) Uani d . . . 1 . .
H H25 0.0351 0.7575 0.5304 0.025 Uiso calc U . R 1 . .
H H24 0.0487 0.6759 0.6595 0.025 Uiso calc U . R 1 . .
C C5 0.03863(15) 0.5875(5) 0.4706(9) 0.0228(13) Uani d . . . 1 . .
H H23 0.0142 0.5591 0.5073 0.027 Uiso calc U . R 1 . .
H H22 0.0357 0.6073 0.3675 0.027 Uiso calc U . R 1 . .
C C40 0.0650(2) 0.4470(6) 0.6339(7) 0.0236(15) Uani d . . . 1 . .
H H12 0.0676 0.5069 0.7071 0.035 Uiso calc U . R 1 . .
H H10 0.0847 0.3895 0.647 0.035 Uiso calc U . R 1 . .
H H11 0.0403 0.4105 0.6436 0.035 Uiso calc U . R 1 . .
C C4 0.06689(19) 0.4064(5) 0.3754(8) 0.0195(14) Uani d . . . 1 . .
H H21 0.046 0.3526 0.3954 0.023 Uiso calc U . R 1 . .
H H20 0.0629 0.4406 0.279 0.023 Uiso calc U . R 1 . .
C C3 0.10378(19) 0.3452(5) 0.3808(8) 0.0229(14) Uani d . . . 1 . .
H H19 0.1067 0.2957 0.2949 0.027 Uiso calc U . R 1 . .
H H13 0.1051 0.2964 0.4679 0.027 Uiso calc U . R 1 . .
N N1 0.13480(17) 0.4349(5) 0.3844(6) 0.0245(12) Uani d . . . 1 . .
C C2 0.1684(2) 0.3763(7) 0.4452(9) 0.039(2) Uani d . . . 1 . .
H H15 0.1628 0.3498 0.543 0.058 Uiso calc U . R 1 . .
H H17 0.1896 0.4299 0.4482 0.058 Uiso calc U . R 1 . .
H H16 0.175 0.3106 0.3845 0.058 Uiso calc U . R 1 . .
C C42 0.15936(18) 0.0772(6) 0.4692(9) 0.0266(14) Uani d . . . 1 . .
H H30 0.159 0.0671 0.3676 0.032 Uiso calc U . R 1 . .
C C35 0.12625(19) 0.0755(5) 0.5481(7) 0.0209(13) Uani d . . . 1 . .
H H37 0.1028 0.0656 0.5004 0.025 Uiso calc U . R 1 . .
C C36 0.12724(18) 0.0884(5) 0.6964(7) 0.0190(13) Uani d . . . 1 . .
H H40A 0.1041 0.0874 0.7476 0.023 Uiso calc U . R 1 . .
C C31 0.16052(17) 0.1028(5) 0.7747(7) 0.0148(12) Uani d . . . 1 . .
B B2 0.16287(19) 0.1030(5) 0.9517(7) 0.0134(14) Uani d . . . 1 . .
C C30 0.10248(15) 0.2334(4) 0.9770(8) 0.0184(11) Uani d . . . 1 . .
H H49 0.1138 0.2814 0.9067 0.022 Uiso calc U . R 1 . .
C C29 0.06757(19) 0.2642(6) 1.0317(8) 0.0249(15) Uani d . . . 1 . .
H H50 0.0556 0.3318 0.998 0.03 Uiso calc U . R 1 . .
C C28 0.05008(19) 0.1972(6) 1.1349(8) 0.0281(16) Uani d . . . 1 . .
H H31 0.026 0.2174 1.171 0.034 Uiso calc U . R 1 . .
C C13 0.19239(16) 0.2014(5) 1.0098(6) 0.0171(13) Uani d . . . 1 . .
C C18 0.20856(18) 0.1966(6) 1.1458(7) 0.0226(14) Uani d . . . 1 . .
H H36 0.2032 0.1324 1.2052 0.027 Uiso calc U . R 1 . .
C C17 0.23240(19) 0.2818(7) 1.1995(8) 0.0327(18) Uani d . . . 1 . .
H H35 0.2434 0.2739 1.2922 0.039 Uiso calc U . R 1 . .
C C16 0.2398(2) 0.3769(7) 1.1172(9) 0.0336(18) Uani d . . . 1 . .
H H32 0.256 0.4351 1.1527 0.04 Uiso calc U . R 1 . .
C C15 0.2236(2) 0.3873(5) 0.9832(12) 0.0381(17) Uani d . . . 1 . .
H H34 0.2283 0.4533 0.9263 0.046 Uiso calc U . R 1 . .
C C14 0.2004(2) 0.3005(6) 0.9314(8) 0.0304(16) Uani d . . . 1 . .
H H33 0.1896 0.3091 0.8385 0.036 Uiso calc U . R 1 . .
C C33 0.1927(2) 0.0939(6) 0.5417(7) 0.0254(15) Uani d . . . 1 . .
H H38 0.2156 0.0974 0.4891 0.03 Uiso calc U . R 1 . .
C C32 0.19342(18) 0.1055(5) 0.6897(7) 0.0196(13) Uani d . . . 1 . .
H H39A 0.217 0.1157 0.7361 0.023 Uiso calc U . R 1 . .
C C19 0.17692(15) -0.0281(5) 0.9925(8) 0.0157(11) Uani d . . . 1 . .
C C20 0.21387(19) -0.0561(5) 1.0354(7) 0.0233(14) Uani d . . . 1 . .
H H46 0.2319 0.0035 1.0453 0.028 Uiso calc U . R 1 . .
C C21 0.2248(2) -0.1683(6) 1.0637(8) 0.0246(15) Uani d . . . 1 . .
H H45 0.25 -0.184 1.092 0.029 Uiso calc U . R 1 . .
C C22 0.1994(2) -0.2565(6) 1.0511(8) 0.0290(16) Uani d . . . 1 . .
H H44 0.207 -0.3328 1.0716 0.035 Uiso calc U . R 1 . .
C C23 0.1633(2) -0.2340(5) 1.0087(7) 0.0249(15) Uani d . . . 1 . .
H H43 0.1458 -0.2948 0.9992 0.03 Uiso calc U . R 1 . .
C C24 0.15237(16) -0.1219(5) 0.9796(8) 0.0209(12) Uani d . . . 1 . .
H H42 0.1272 -0.1083 0.9497 0.025 Uiso calc U . R 1 . .
C C27 0.06837(19) 0.1000(6) 1.1846(8) 0.0266(15) Uani d . . . 1 . .
H H27A 0.0569 0.0536 1.2563 0.032 Uiso calc U . R 1 . .
C C39 0.02943(17) 0.0252(5) 0.6866(7) 0.0199(13) Uani d . . . 1 . .
C C38 0.0303(2) -0.0282(7) 0.8336(8) 0.0311(17) Uani d . . . 1 . .
H H51 0.0331 -0.1113 0.8243 0.047 Uiso calc U . R 1 . .
H H53 0.0067 -0.0111 0.8841 0.047 Uiso calc U . R 1 . .
H H54 0.0515 0.0029 0.8885 0.047 Uiso calc U . R 1 . .
C C37 0.0167(3) 0.1464(6) 0.6800(10) 0.044(2) Uani d . . . 1 . .
H H37A 0.0228 0.1786 0.5853 0.066 Uiso calc U . R 1 . .
H H37B 0.0294 0.1908 0.7552 0.066 Uiso calc U . R 1 . .
H H37C -0.0106 0.1498 0.6952 0.066 Uiso calc U . R 1 . .
C C26 0.10376(18) 0.0701(5) 1.1292(7) 0.0186(12) Uani d . . . 1 . .
H H26A 0.116 0.0041 1.1661 0.022 Uiso calc U . R 1 . .
C C12 0.1432(2) 0.4695(7) 0.2338(8) 0.0350(18) Uani d . . . 1 . .
H H12A 0.1624 0.5295 0.234 0.052 Uiso calc U . R 1 . .
H H12B 0.1202 0.4986 0.1883 0.052 Uiso calc U . R 1 . .
H H12C 0.1524 0.4031 0.1798 0.052 Uiso calc U . 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 N2 . 1.925(4) ?
Ni1 N3 . 1.928(5) ?
Ni1 N1 . 1.944(5) ?
Ni1 N4 . 2.003(6) ?
Cl1 O1 . 1.419(6) ?
Cl1 O3 . 1.432(5) ?
Cl1 O4 . 1.429(5) ?
Cl1 O2 . 1.435(6) ?
O5 C39 . 1.211(8) ?
N4 C11 . 1.427(10) ?
N4 C10 . 1.477(9) ?
N4 C9 . 1.581(12) ?
N3 C7 . 1.471(8) ?
N3 C41 . 1.471(8) ?
N3 C6 . 1.496(8) ?
N2 C40 . 1.480(9) ?
N2 C5 . 1.493(7) ?
N2 C4 . 1.505(8) ?
C25 C30 . 1.404(8) ?
C25 C26 . 1.407(9) ?
C25 B2 . 1.640(8) ?
C11 H3 . 0.98 ?
C11 H2 . 0.98 ?
C11 H1 . 0.98 ?
C10 H5 . 0.98 ?
C10 H4 . 0.98 ?
C10 H6 . 0.98 ?
C9 C41 . 1.580(12) ?
C9 H29 . 0.99 ?
C9 H28 . 0.99 ?
C41 H26 . 0.99 ?
C41 H27 . 0.99 ?
C7 H8 . 0.98 ?
C7 H7 . 0.98 ?
C7 H9 . 0.98 ?
C6 C5 . 1.504(9) ?
C6 H25 . 0.99 ?
C6 H24 . 0.99 ?
C5 H23 . 0.99 ?
C5 H22 . 0.99 ?
C40 H12 . 0.98 ?
C40 H10 . 0.98 ?
C40 H11 . 0.98 ?
C4 C3 . 1.494(9) ?
C4 H21 . 0.99 ?
C4 H20 . 0.99 ?
C3 N1 . 1.521(9) ?
C3 H19 . 0.99 ?
C3 H13 . 0.99 ?
N1 C12 . 1.485(9) ?
N1 C2 . 1.487(9) ?
C2 H15 . 0.98 ?
C2 H17 . 0.98 ?
C2 H16 . 0.98 ?
C42 C33 . 1.378(10) ?
C42 C35 . 1.387(10) ?
C42 H30 . 0.95 ?
C35 C36 . 1.385(9) ?
C35 H37 . 0.95 ?
C36 C31 . 1.399(9) ?
C36 H40A . 0.95 ?
C31 C32 . 1.411(9) ?
C31 B2 . 1.645(8) ?
B2 C13 . 1.647(9) ?
B2 C19 . 1.655(8) ?
C30 C29 . 1.388(9) ?
C30 H49 . 0.95 ?
C29 C28 . 1.385(11) ?
C29 H50 . 0.95 ?
C28 C27 . 1.388(10) ?
C28 H31 . 0.95 ?
C13 C18 . 1.388(9) ?
C13 C14 . 1.397(10) ?
C18 C17 . 1.398(9) ?
C18 H36 . 0.95 ?
C17 C16 . 1.373(12) ?
C17 H35 . 0.95 ?
C16 C15 . 1.375(13) ?
C16 H32 . 0.95 ?
C15 C14 . 1.392(10) ?
C15 H34 . 0.95 ?
C14 H33 . 0.95 ?
C33 C32 . 1.380(9) ?
C33 H38 . 0.95 ?
C32 H39A . 0.95 ?
C19 C24 . 1.406(8) ?
C19 C20 . 1.411(9) ?
C20 C21 . 1.393(9) ?
C20 H46 . 0.95 ?
C21 C22 . 1.374(10) ?
C21 H45 . 0.95 ?
C22 C23 . 1.367(10) ?
C22 H44 . 0.95 ?
C23 C24 . 1.393(8) ?
C23 H43 . 0.95 ?
C24 H42 . 0.95 ?
C27 C26 . 1.403(9) ?
C27 H27A . 0.95 ?
C39 C37 . 1.489(9) ?
C39 C38 . 1.501(10) ?
C38 H51 . 0.98 ?
C38 H53 . 0.98 ?
C38 H54 . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C26 H26A . 0.95 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?

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
N2 Ni1 N3 . . 87.66(19) ?
N2 Ni1 N1 . . 86.8(2) ?
N3 Ni1 N1 . . 162.0(2) ?
N2 Ni1 N4 . . 161.4(3) ?
N3 Ni1 N4 . . 87.4(3) ?
N1 Ni1 N4 . . 102.9(3) ?
O1 Cl1 O3 . . 109.2(4) ?
O1 Cl1 O4 . . 108.9(4) ?
O3 Cl1 O4 . . 109.3(4) ?
O1 Cl1 O2 . . 110.5(4) ?
O3 Cl1 O2 . . 109.8(4) ?
O4 Cl1 O2 . . 109.1(4) ?
C11 N4 C10 . . 114.0(6) ?
C11 N4 C9 . . 102.5(7) ?
C10 N4 C9 . . 104.0(7) ?
C11 N4 Ni1 . . 123.6(6) ?
C10 N4 Ni1 . . 104.7(5) ?
C9 N4 Ni1 . . 106.0(5) ?
C7 N3 C41 . . 111.6(5) ?
C7 N3 C6 . . 108.7(5) ?
C41 N3 C6 . . 110.8(5) ?
C7 N3 Ni1 . . 105.5(4) ?
C41 N3 Ni1 . . 110.8(4) ?
C6 N3 Ni1 . . 109.2(4) ?
C40 N2 C5 . . 109.2(5) ?
C40 N2 C4 . . 110.1(5) ?
C5 N2 C4 . . 113.2(5) ?
C40 N2 Ni1 . . 107.1(4) ?
C5 N2 Ni1 . . 108.3(3) ?
C4 N2 Ni1 . . 108.7(4) ?
C30 C25 C26 . . 115.3(5) ?
C30 C25 B2 . . 120.3(5) ?
C26 C25 B2 . . 124.4(5) ?
N4 C11 H3 . . 109.5 ?
N4 C11 H2 . . 109.5 ?
H3 C11 H2 . . 109.5 ?
N4 C11 H1 . . 109.5 ?
H3 C11 H1 . . 109.5 ?
H2 C11 H1 . . 109.5 ?
N4 C10 H5 . . 109.5 ?
N4 C10 H4 . . 109.5 ?
H5 C10 H4 . . 109.5 ?
N4 C10 H6 . . 109.5 ?
H5 C10 H6 . . 109.5 ?
H4 C10 H6 . . 109.5 ?
N4 C9 C41 . . 110.4(6) ?
N4 C9 H29 . . 109.6 ?
C41 C9 H29 . . 109.6 ?
N4 C9 H28 . . 109.6 ?
C41 C9 H28 . . 109.6 ?
H29 C9 H28 . . 108.1 ?
N3 C41 C9 . . 103.0(6) ?
N3 C41 H26 . . 111.2 ?
C9 C41 H26 . . 111.2 ?
N3 C41 H27 . . 111.2 ?
C9 C41 H27 . . 111.2 ?
H26 C41 H27 . . 109.1 ?
N3 C7 H8 . . 109.5 ?
N3 C7 H7 . . 109.5 ?
H8 C7 H7 . . 109.5 ?
N3 C7 H9 . . 109.5 ?
H8 C7 H9 . . 109.5 ?
H7 C7 H9 . . 109.5 ?
N3 C6 C5 . . 107.9(5) ?
N3 C6 H25 . . 110.1 ?
C5 C6 H25 . . 110.1 ?
N3 C6 H24 . . 110.1 ?
C5 C6 H24 . . 110.1 ?
H25 C6 H24 . . 108.4 ?
N2 C5 C6 . . 107.1(5) ?
N2 C5 H23 . . 110.3 ?
C6 C5 H23 . . 110.3 ?
N2 C5 H22 . . 110.3 ?
C6 C5 H22 . . 110.3 ?
H23 C5 H22 . . 108.6 ?
N2 C40 H12 . . 109.5 ?
N2 C40 H10 . . 109.5 ?
H12 C40 H10 . . 109.5 ?
N2 C40 H11 . . 109.5 ?
H12 C40 H11 . . 109.5 ?
H10 C40 H11 . . 109.5 ?
C3 C4 N2 . . 106.7(5) ?
C3 C4 H21 . . 110.4 ?
N2 C4 H21 . . 110.4 ?
C3 C4 H20 . . 110.4 ?
N2 C4 H20 . . 110.4 ?
H21 C4 H20 . . 108.6 ?
C4 C3 N1 . . 107.9(5) ?
C4 C3 H19 . . 110.1 ?
N1 C3 H19 . . 110.1 ?
C4 C3 H13 . . 110.1 ?
N1 C3 H13 . . 110.1 ?
H19 C3 H13 . . 108.4 ?
C12 N1 C2 . . 108.8(6) ?
C12 N1 C3 . . 108.2(6) ?
C2 N1 C3 . . 105.9(6) ?
C12 N1 Ni1 . . 105.7(4) ?
C2 N1 Ni1 . . 118.2(5) ?
C3 N1 Ni1 . . 109.8(4) ?
N1 C2 H15 . . 109.5 ?
N1 C2 H17 . . 109.5 ?
H15 C2 H17 . . 109.5 ?
N1 C2 H16 . . 109.5 ?
H15 C2 H16 . . 109.5 ?
H17 C2 H16 . . 109.5 ?
C33 C42 C35 . . 118.3(7) ?
C33 C42 H30 . . 120.8 ?
C35 C42 H30 . . 120.8 ?
C36 C35 C42 . . 120.1(6) ?
C36 C35 H37 . . 119.9 ?
C42 C35 H37 . . 119.9 ?
C35 C36 C31 . . 123.4(6) ?
C35 C36 H40A . . 118.3 ?
C31 C36 H40A . . 118.3 ?
C36 C31 C32 . . 114.4(6) ?
C36 C31 B2 . . 124.2(6) ?
C32 C31 B2 . . 121.1(5) ?
C25 B2 C31 . . 110.3(5) ?
C25 B2 C13 . . 106.5(4) ?
C31 B2 C13 . . 111.1(5) ?
C25 B2 C19 . . 112.7(5) ?
C31 B2 C19 . . 104.0(5) ?
C13 B2 C19 . . 112.3(5) ?
C29 C30 C25 . . 122.8(6) ?
C29 C30 H49 . . 118.6 ?
C25 C30 H49 . . 118.6 ?
C28 C29 C30 . . 120.5(6) ?
C28 C29 H50 . . 119.8 ?
C30 C29 H50 . . 119.8 ?
C29 C28 C27 . . 118.8(6) ?
C29 C28 H31 . . 120.6 ?
C27 C28 H31 . . 120.6 ?
C18 C13 C14 . . 115.0(6) ?
C18 C13 B2 . . 122.2(5) ?
C14 C13 B2 . . 122.6(5) ?
C13 C18 C17 . . 123.1(7) ?
C13 C18 H36 . . 118.5 ?
C17 C18 H36 . . 118.5 ?
C16 C17 C18 . . 119.6(7) ?
C16 C17 H35 . . 120.2 ?
C18 C17 H35 . . 120.2 ?
C17 C16 C15 . . 119.6(6) ?
C17 C16 H32 . . 120.2 ?
C15 C16 H32 . . 120.2 ?
C16 C15 C14 . . 119.7(7) ?
C16 C15 H34 . . 120.2 ?
C14 C15 H34 . . 120.2 ?
C15 C14 C13 . . 123.0(8) ?
C15 C14 H33 . . 118.5 ?
C13 C14 H33 . . 118.5 ?
C42 C33 C32 . . 121.0(7) ?
C42 C33 H38 . . 119.5 ?
C32 C33 H38 . . 119.5 ?
C33 C32 C31 . . 122.7(6) ?
C33 C32 H39A . . 118.7 ?
C31 C32 H39A . . 118.7 ?
C24 C19 C20 . . 114.9(5) ?
C24 C19 B2 . . 121.0(5) ?
C20 C19 B2 . . 124.1(5) ?
C21 C20 C19 . . 122.1(6) ?
C21 C20 H46 . . 119.0 ?
C19 C20 H46 . . 119.0 ?
C22 C21 C20 . . 120.5(7) ?
C22 C21 H45 . . 119.8 ?
C20 C21 H45 . . 119.8 ?
C23 C22 C21 . . 119.7(6) ?
C23 C22 H44 . . 120.1 ?
C21 C22 H44 . . 120.1 ?
C22 C23 C24 . . 119.9(6) ?
C22 C23 H43 . . 120.0 ?
C24 C23 H43 . . 120.0 ?
C23 C24 C19 . . 122.9(6) ?
C23 C24 H42 . . 118.6 ?
C19 C24 H42 . . 118.6 ?
C28 C27 C26 . . 120.1(7) ?
C28 C27 H27A . . 119.9 ?
C26 C27 H27A . . 119.9 ?
O5 C39 C37 . . 122.1(7) ?
O5 C39 C38 . . 121.9(6) ?
C37 C39 C38 . . 116.0(7) ?
C39 C38 H51 . . 109.5 ?
C39 C38 H53 . . 109.5 ?
H51 C38 H53 . . 109.5 ?
C39 C38 H54 . . 109.5 ?
H51 C38 H54 . . 109.5 ?
H53 C38 H54 . . 109.5 ?
C39 C37 H37A . . 109.5 ?
C39 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C39 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C27 C26 C25 . . 122.4(6) ?
C27 C26 H26A . . 118.8 ?
C25 C26 H26A . . 118.8 ?
N1 C12 H12A . . 109.5 ?
N1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
N1 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 N4 C9 C41 . . . . 154.8(7) ?
C10 N4 C9 C41 . . . . -86.2(8) ?
Ni1 N4 C9 C41 . . . . 24.0(8) ?
C7 N3 C41 C9 . . . . -68.6(7) ?
C6 N3 C41 C9 . . . . 170.1(5) ?
Ni1 N3 C41 C9 . . . . 48.6(6) ?
N4 C9 C41 N3 . . . . -46.4(8) ?
C7 N3 C6 C5 . . . . 81.1(6) ?
C41 N3 C6 C5 . . . . -156.0(5) ?
Ni1 N3 C6 C5 . . . . -33.6(6) ?
C40 N2 C5 C6 . . . . 75.9(6) ?
C4 N2 C5 C6 . . . . -161.1(5) ?
Ni1 N2 C5 C6 . . . . -40.4(7) ?
N3 C6 C5 N2 . . . . 48.1(7) ?
C40 N2 C4 C3 . . . . -73.7(6) ?
C5 N2 C4 C3 . . . . 163.8(5) ?
Ni1 N2 C4 C3 . . . . 43.3(6) ?
N2 C4 C3 N1 . . . . -47.1(7) ?
C4 C3 N1 C12 . . . . -84.8(7) ?
C4 C3 N1 C2 . . . . 158.7(6) ?
C4 C3 N1 Ni1 . . . . 30.1(6) ?
C33 C42 C35 C36 . . . . -1.1(10) ?
C42 C35 C36 C31 . . . . -0.4(10) ?
C35 C36 C31 C32 . . . . 1.2(9) ?
C35 C36 C31 B2 . . . . -172.5(6) ?
C30 C25 B2 C31 . . . . -52.8(7) ?
C26 C25 B2 C31 . . . . 129.5(6) ?
C30 C25 B2 C13 . . . . 67.9(7) ?
C26 C25 B2 C13 . . . . -109.8(6) ?
C30 C25 B2 C19 . . . . -168.6(5) ?
C26 C25 B2 C19 . . . . 13.7(8) ?
C36 C31 B2 C25 . . . . -22.0(8) ?
C32 C31 B2 C25 . . . . 164.7(5) ?
C36 C31 B2 C13 . . . . -139.9(6) ?
C32 C31 B2 C13 . . . . 46.8(7) ?
C36 C31 B2 C19 . . . . 99.1(6) ?
C32 C31 B2 C19 . . . . -74.2(7) ?
C26 C25 C30 C29 . . . . -2.3(9) ?
B2 C25 C30 C29 . . . . 179.9(6) ?
C25 C30 C29 C28 . . . . 0.4(10) ?
C30 C29 C28 C27 . . . . 1.2(10) ?
C25 B2 C13 C18 . . . . 80.8(7) ?
C31 B2 C13 C18 . . . . -159.0(6) ?
C19 B2 C13 C18 . . . . -43.0(8) ?
C25 B2 C13 C14 . . . . -93.5(7) ?
C31 B2 C13 C14 . . . . 26.6(8) ?
C19 B2 C13 C14 . . . . 142.7(6) ?
C14 C13 C18 C17 . . . . -2.4(9) ?
B2 C13 C18 C17 . . . . -177.2(6) ?
C13 C18 C17 C16 . . . . 1.8(10) ?
C18 C17 C16 C15 . . . . 0.1(11) ?
C17 C16 C15 C14 . . . . -1.0(11) ?
C16 C15 C14 C13 . . . . 0.2(11) ?
C18 C13 C14 C15 . . . . 1.5(10) ?
B2 C13 C14 C15 . . . . 176.2(6) ?
C35 C42 C33 C32 . . . . 1.8(10) ?
C42 C33 C32 C31 . . . . -1.0(10) ?
C36 C31 C32 C33 . . . . -0.5(9) ?
B2 C31 C32 C33 . . . . 173.4(6) ?
C25 B2 C19 C24 . . . . 46.4(8) ?
C31 B2 C19 C24 . . . . -73.1(7) ?
C13 B2 C19 C24 . . . . 166.7(6) ?
C25 B2 C19 C20 . . . . -136.6(6) ?
C31 B2 C19 C20 . . . . 103.9(7) ?
C13 B2 C19 C20 . . . . -16.3(9) ?
C24 C19 C20 C21 . . . . -0.5(10) ?
B2 C19 C20 C21 . . . . -177.6(6) ?
C19 C20 C21 C22 . . . . -0.3(11) ?
C20 C21 C22 C23 . . . . 0.8(10) ?
C21 C22 C23 C24 . . . . -0.4(10) ?
C22 C23 C24 C19 . . . . -0.4(11) ?
C20 C19 C24 C23 . . . . 0.8(10) ?
B2 C19 C24 C23 . . . . 178.1(6) ?
C29 C28 C27 C26 . . . . -0.8(10) ?
C28 C27 C26 C25 . . . . -1.3(10) ?
C30 C25 C26 C27 . . . . 2.7(9) ?
B2 C25 C26 C27 . . . . -179.6(6) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C38 H53 O5 2 0.98 2.47 3.410(9) 161.2 ?
C4 H20 O1 1_554 0.99 2.40 3.312(9) 153.6 ?
C4 H21 O3 2_564 0.99 2.52 3.324(9) 138.5 ?
C40 H12 O2 . 0.98 2.36 3.270(9) 153.7 ?
C5 H22 O1 1_554 0.99 2.34 3.273(11) 157.7 ?
C6 H24 O3 . 0.99 2.30 3.264(9) 163.0 ?
C6 H25 O5 1_565 0.99 2.56 3.330(8) 134.8 ?
C7 H7 O4 1_554 0.98 2.57 3.354(10) 136.9 ?
C41 H27 O5 1_565 0.99 2.63 3.434(8) 138.5 ?
C38 H53 O5 2 0.98 2.47 3.410(9) 161.2 ?
C4 H20 O1 1_554 0.99 2.40 3.312(9) 153.6 ?
C4 H21 O3 2_564 0.99 2.52 3.324(9) 138.5 ?
C40 H12 O2 . 0.98 2.36 3.270(9) 153.7 ?
C5 H22 O1 1_554 0.99 2.34 3.273(11) 157.7 ?
C6 H24 O3 . 0.99 2.30 3.264(9) 163.0 ?
C6 H25 O5 1_565 0.99 2.56 3.330(8) 134.8 ?
C7 H7 O4 1_554 0.98 2.57 3.354(10) 136.9 ?
C41 H27 O5 1_565 0.99 2.63 3.434(8) 138.5 ?
C41 H27 O5 1_565 0.99 2.63 3.434(8) 138.5 ?
C7 H7 O4 1_554 0.98 2.57 3.354(10) 136.9 ?
C6 H25 O5 1_565 0.99 2.56 3.330(8) 134.8 ?
C6 H24 O3 . 0.99 2.30 3.264(9) 163.0 ?
C5 H22 O1 1_554 0.99 2.34 3.273(11) 157.7 ?
C40 H12 O2 . 0.98 2.36 3.270(9) 153.7 ?
C4 H21 O3 2_564 0.99 2.52 3.324(9) 138.5 ?
C4 H20 O1 1_554 0.99 2.40 3.312(9) 153.6 ?
C38 H53 O5 2 0.98 2.47 3.410(9) 161.2 ?



