# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_1a_tBuNiCl
_database_code_depnum_ccdc_archive 'CCDC 1968521'
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-11-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H38 B Cl N6 Ni'
_chemical_formula_sum            'C27 H38 B Cl N6 Ni'
_chemical_formula_weight         551.60
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6383(16)
_cell_length_b                   17.821(3)
_cell_length_c                   16.177(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.925(6)
_cell_angle_gamma                90
_cell_volume                     2777.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7750
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0782 before and 0.0590 after correction. 
The Ratio of minimum to maximum transmission is 0.9034. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25048
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.074
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_min         2.286
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3761
_reflns_number_total             4930
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2014/5 (Sheldrick, 2015a)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+1.4255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4(0.026) H5(0.021) H6(0.021) H7(0.03) H8(0.023) H9(0.023)
 H11A(0.042) H11B(0.042) H11C(0.042) H12B(0.043) H12A(0.043) H12C(0.043)
 H13A(0.051) H13B(0.051) H13C(0.051) H15A(0.04) H15B(0.04) H15C(0.04)
 H16A(0.046) H16B(0.046) H16C(0.046) H17A(0.053) H17B(0.053) H17C(0.053)
 H19A(0.037) H19B(0.037) H19C(0.037) H20A(0.036) H20B(0.036) H20C(0.036)
 H21A(0.038) H21B(0.038) H21C(0.038) H23(0.025) H24(0.034) H25(0.035)
 H26(0.033) H27(0.025)
 Fixed X: H4(0.592254) H5(0.941454) H6(0.606581) H7(0.419154) H8(0.988106)
 H9(0.435128) H11A(0.432458) H11B(0.280489) H11C(0.377734) H12B(0.090429)
 H12A(0.134744) H12C(0.191248) H13A(0.213612) H13B(0.183309) H13C(0.335419)
 H15A(0.59371) H15B(0.662837) H15C(0.741776) H16A(0.711068) H16B(0.655244)
 H16C(0.573914) H17A(0.951241) H17B(0.880573) H17C(0.939784) H19A(0.135375)
 H19B(0.107282) H19C(0.210387) H20A(0.401405) H20B(0.298351) H20C(0.44375)
 H21A(0.32453) H21B(0.178205) H21C(0.20211) H23(0.878234) H24(1.015131)
 H25(0.965836) H26(0.77228) H27(0.636148)
 Fixed Y: H4(0.530455) H5(0.691229) H6(0.584921) H7(0.563166) H8(0.825991)
 H9(0.653215) H11A(0.775159) H11B(0.811244) H11C(0.811537) H12B(0.740674)
 H12A(0.666104) H12C(0.746036) H13A(0.614849) H13B(0.691849) H13C(0.655801)
 H15A(0.902769) H15B(0.984217) H15C(0.912719) H16A(0.936748) H16B(1.002543)
 H16C(0.924342) H17A(0.935844) H17B(1.010995) H17C(0.949923) H19A(0.724663)
 H19B(0.811628) H19C(0.787511) H20A(0.865527) H20B(0.890423) H20C(0.85178)
 H21A(0.755787) H21B(0.793987) H21C(0.706794) H23(0.605519) H24(0.49924)
 H25(0.394592) H26(0.395545) H27(0.502521)
 Fixed Z: H4(0.682679) H5(0.547655) H6(0.383152) H7(0.785236) H8(0.568723)
 H9(0.295416) H11A(0.830506) H11B(0.8233) H11C(0.745037) H12B(0.736264)
 H12A(0.688757) H12C(0.659874) H13A(0.826412) H13B(0.873405) H13C(0.878754)
 H15A(0.678308) H15B(0.686138) H15C(0.724776) H16A(0.473407) H16B(0.530839)
 H16C(0.524789) H17A(0.646296) H17B(0.610796) H17C(0.5486) H19A(0.4284)
 H19B(0.409713) H19C(0.484656) H20A(0.425384) H20B(0.350735) H20C(0.331777)
 H21A(0.24676) H21B(0.264414) H21C(0.283801) H23(0.647068) H24(0.660027)
 H25(0.578059) H26(0.487731) H27(0.474085)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.46314(3) 0.78058(2) 0.58015(2) 0.01644(11) Uani 1 1 d . . . . .
Cl1 Cl 0.32075(7) 0.87902(4) 0.59953(4) 0.02967(19) Uani 1 1 d . . . . .
N1 N 0.3996(2) 0.66500(12) 0.72129(13) 0.0192(5) Uani 1 1 d . . . . .
N2 N 0.7743(2) 0.83569(11) 0.58454(13) 0.0169(5) Uani 1 1 d . . . . .
N3 N 0.4030(2) 0.71899(11) 0.40025(12) 0.0155(5) Uani 1 1 d . . . . .
N4 N 0.5512(2) 0.63563(11) 0.63126(12) 0.0150(5) Uani 1 1 d . . . . .
N5 N 0.7347(2) 0.71697(11) 0.56765(12) 0.0139(4) Uani 1 1 d . . . . .
N6 N 0.5532(2) 0.65790(11) 0.47751(12) 0.0146(5) Uani 1 1 d . . . . .
C1 C 0.4633(3) 0.69058(14) 0.65326(15) 0.0171(6) Uani 1 1 d . . . . .
C2 C 0.6711(3) 0.78336(14) 0.58152(15) 0.0161(6) Uani 1 1 d . . . . .
C3 C 0.4622(2) 0.71643(13) 0.47774(15) 0.0148(5) Uani 1 1 d . . . . .
C4 C 0.5414(3) 0.57602(15) 0.68492(16) 0.0218(6) Uani 1 1 d . . . . .
H4 H 0.592254 0.530455 0.682679 0.026 Uiso 1 1 calc R . . . .
C5 C 0.8746(3) 0.72863(14) 0.55927(15) 0.0174(6) Uani 1 1 d . . . . .
H5 H 0.941454 0.691229 0.547655 0.021 Uiso 1 1 calc R . . . .
C6 C 0.5515(3) 0.62607(14) 0.39982(15) 0.0177(6) Uani 1 1 d . . . . .
H6 H 0.606581 0.584921 0.383152 0.021 Uiso 1 1 calc R . . . .
C7 C 0.4475(3) 0.59370(15) 0.74073(17) 0.0253(6) Uani 1 1 d . . . . .
H7 H 0.419154 0.563166 0.785236 0.030 Uiso 1 1 calc R . . . .
C8 C 0.9003(3) 0.80193(14) 0.57034(15) 0.0192(6) Uani 1 1 d . . . . .
H8 H 0.988106 0.825991 0.568723 0.023 Uiso 1 1 calc R . . . .
C9 C 0.4585(3) 0.66324(14) 0.35186(16) 0.0193(6) Uani 1 1 d . . . . .
H9 H 0.435128 0.653215 0.295416 0.023 Uiso 1 1 calc R . . . .
C10 C 0.2913(3) 0.70736(16) 0.76668(16) 0.0238(6) Uani 1 1 d . . . . .
C11 C 0.3508(3) 0.78309(16) 0.79381(17) 0.0283(7) Uani 1 1 d . . . . .
H11A H 0.432458 0.775159 0.830506 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.280489 0.811244 0.823300 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.377734 0.811537 0.745037 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.1657(3) 0.71580(17) 0.70763(17) 0.0285(7) Uani 1 1 d . . . . .
H12B H 0.090429 0.740674 0.736264 0.043 Uiso 1 1 calc GR . . . .
H12A H 0.134744 0.666104 0.688757 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.191248 0.746036 0.659874 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.2525(3) 0.66358(18) 0.84309(17) 0.0338(7) Uani 1 1 d . . . . .
H13A H 0.213612 0.614849 0.826412 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.183309 0.691849 0.873405 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.335419 0.655801 0.878754 0.051 Uiso 1 1 calc GR . . . .
C14 C 0.7531(3) 0.91823(14) 0.59729(16) 0.0214(6) Uani 1 1 d . . . . .
C15 C 0.6814(3) 0.93059(15) 0.67894(17) 0.0266(7) Uani 1 1 d . . . . .
H15A H 0.593710 0.902769 0.678308 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.662837 0.984217 0.686138 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.741776 0.912719 0.724776 0.040 Uiso 1 1 calc GR . . . .
C16 C 0.6656(3) 0.94809(15) 0.52524(18) 0.0309(7) Uani 1 1 d . . . . .
H16A H 0.711068 0.936748 0.473407 0.046 Uiso 1 1 calc GR . . . .
H16B H 0.655244 1.002543 0.530839 0.046 Uiso 1 1 calc GR . . . .
H16C H 0.573914 0.924342 0.524789 0.046 Uiso 1 1 calc GR . . . .
C17 C 0.8937(3) 0.95722(16) 0.6011(2) 0.0357(8) Uani 1 1 d . . . . .
H17A H 0.951241 0.935844 0.646296 0.053 Uiso 1 1 calc GR . . . .
H17B H 0.880573 1.010995 0.610796 0.053 Uiso 1 1 calc GR . . . .
H17C H 0.939784 0.949923 0.548600 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.2976(3) 0.77590(14) 0.37083(16) 0.0187(6) Uani 1 1 d . . . . .
C19 C 0.1770(3) 0.77483(15) 0.42849(17) 0.0247(6) Uani 1 1 d . . . . .
H19A H 0.135375 0.724663 0.428400 0.037 Uiso 1 1 calc GR . . . .
H19B H 0.107282 0.811628 0.409713 0.037 Uiso 1 1 calc GR . . . .
H19C H 0.210387 0.787511 0.484656 0.037 Uiso 1 1 calc GR . . . .
C20 C 0.3664(3) 0.85275(14) 0.36957(17) 0.0238(6) Uani 1 1 d . . . . .
H20A H 0.401405 0.865527 0.425384 0.036 Uiso 1 1 calc GR . . . .
H20B H 0.298351 0.890423 0.350735 0.036 Uiso 1 1 calc GR . . . .
H20C H 0.443750 0.851780 0.331777 0.036 Uiso 1 1 calc GR . . . .
C21 C 0.2460(3) 0.75639(16) 0.28373(16) 0.0254(6) Uani 1 1 d . . . . .
H21A H 0.324530 0.755787 0.246760 0.038 Uiso 1 1 calc GR . . . .
H21B H 0.178205 0.793987 0.264414 0.038 Uiso 1 1 calc GR . . . .
H21C H 0.202110 0.706794 0.283801 0.038 Uiso 1 1 calc GR . . . .
C22 C 0.7448(3) 0.56847(14) 0.55587(16) 0.0176(6) Uani 1 1 d . . . . .
C23 C 0.8572(3) 0.56345(14) 0.61283(16) 0.0211(6) Uani 1 1 d . . . . .
H23 H 0.878234 0.605519 0.647068 0.025 Uiso 1 1 calc R . . . .
C24 C 0.9387(3) 0.49996(15) 0.62138(18) 0.0280(7) Uani 1 1 d . . . . .
H24 H 1.015131 0.499240 0.660027 0.034 Uiso 1 1 calc R . . . .
C25 C 0.9087(3) 0.43795(15) 0.57371(18) 0.0295(7) Uani 1 1 d . . . . .
H25 H 0.965836 0.394592 0.578059 0.035 Uiso 1 1 calc R . . . .
C26 C 0.7952(3) 0.43891(15) 0.51950(18) 0.0277(7) Uani 1 1 d . . . . .
H26 H 0.772280 0.395545 0.487731 0.033 Uiso 1 1 calc R . . . .
C27 C 0.7145(3) 0.50308(14) 0.51128(16) 0.0211(6) Uani 1 1 d . . . . .
H27 H 0.636148 0.502521 0.474085 0.025 Uiso 1 1 calc R . . . .
B1 B 0.6493(3) 0.64228(16) 0.55586(18) 0.0164(6) Uani 1 1 d . . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.2557(8) . ?
Ni1 C1 1.993(3) . ?
Ni1 C2 2.004(2) . ?
Ni1 C3 2.013(2) . ?
N1 C1 1.357(3) . ?
N1 C7 1.385(3) . ?
N1 C10 1.500(3) . ?
N2 C2 1.364(3) . ?
N2 C8 1.381(3) . ?
N2 C14 1.500(3) . ?
N3 C3 1.360(3) . ?
N3 C9 1.383(3) . ?
N3 C18 1.502(3) . ?
N4 C1 1.350(3) . ?
N4 C4 1.377(3) . ?
N4 B1 1.573(3) . ?
N5 C2 1.355(3) . ?
N5 C5 1.376(3) . ?
N5 B1 1.573(3) . ?
N6 C3 1.363(3) . ?
N6 C6 1.378(3) . ?
N6 B1 1.569(4) . ?
C4 H4 0.9500 . ?
C4 C7 1.337(4) . ?
C5 H5 0.9500 . ?
C5 C8 1.340(4) . ?
C6 H6 0.9500 . ?
C6 C9 1.341(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.525(4) . ?
C10 C12 1.524(4) . ?
C10 C13 1.519(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.527(4) . ?
C14 C16 1.512(4) . ?
C14 C17 1.522(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.515(4) . ?
C18 C20 1.522(4) . ?
C18 C21 1.519(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.401(4) . ?
C22 C27 1.396(4) . ?
C22 B1 1.605(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 Cl1 122.12(8) . . ?
C1 Ni1 C2 91.87(10) . . ?
C1 Ni1 C3 91.79(10) . . ?
C2 Ni1 Cl1 126.30(7) . . ?
C2 Ni1 C3 90.00(10) . . ?
C3 Ni1 Cl1 124.77(7) . . ?
C1 N1 C7 109.6(2) . . ?
C1 N1 C10 124.7(2) . . ?
C7 N1 C10 125.7(2) . . ?
C2 N2 C8 109.9(2) . . ?
C2 N2 C14 124.9(2) . . ?
C8 N2 C14 125.1(2) . . ?
C3 N3 C9 109.8(2) . . ?
C3 N3 C18 125.0(2) . . ?
C9 N3 C18 125.2(2) . . ?
C1 N4 C4 109.7(2) . . ?
C1 N4 B1 123.3(2) . . ?
C4 N4 B1 127.1(2) . . ?
C2 N5 C5 109.6(2) . . ?
C2 N5 B1 121.4(2) . . ?
C5 N5 B1 128.8(2) . . ?
C3 N6 C6 109.2(2) . . ?
C3 N6 B1 119.7(2) . . ?
C6 N6 B1 130.7(2) . . ?
N1 C1 Ni1 139.51(19) . . ?
N4 C1 Ni1 114.53(17) . . ?
N4 C1 N1 106.0(2) . . ?
N2 C2 Ni1 138.23(18) . . ?
N5 C2 Ni1 115.77(17) . . ?
N5 C2 N2 105.6(2) . . ?
N3 C3 Ni1 136.85(18) . . ?
N3 C3 N6 105.9(2) . . ?
N6 C3 Ni1 116.86(17) . . ?
N4 C4 H4 126.1 . . ?
C7 C4 N4 107.8(2) . . ?
C7 C4 H4 126.1 . . ?
N5 C5 H5 125.9 . . ?
C8 C5 N5 108.1(2) . . ?
C8 C5 H5 125.9 . . ?
N6 C6 H6 125.9 . . ?
C9 C6 N6 108.2(2) . . ?
C9 C6 H6 125.9 . . ?
N1 C7 H7 126.5 . . ?
C4 C7 N1 106.9(2) . . ?
C4 C7 H7 126.5 . . ?
N2 C8 H8 126.6 . . ?
C5 C8 N2 106.7(2) . . ?
C5 C8 H8 126.6 . . ?
N3 C9 H9 126.5 . . ?
C6 C9 N3 106.9(2) . . ?
C6 C9 H9 126.5 . . ?
N1 C10 C11 109.0(2) . . ?
N1 C10 C12 107.1(2) . . ?
N1 C10 C13 109.5(2) . . ?
C12 C10 C11 112.1(2) . . ?
C13 C10 C11 108.7(2) . . ?
C13 C10 C12 110.4(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 109.2(2) . . ?
N2 C14 C16 108.3(2) . . ?
N2 C14 C17 109.1(2) . . ?
C16 C14 C15 111.0(2) . . ?
C16 C14 C17 110.1(2) . . ?
C17 C14 C15 109.1(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 108.7(2) . . ?
N3 C18 C20 108.8(2) . . ?
N3 C18 C21 109.7(2) . . ?
C19 C18 C20 111.3(2) . . ?
C19 C18 C21 109.5(2) . . ?
C21 C18 C20 108.8(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 B1 118.9(2) . . ?
C27 C22 C23 115.4(2) . . ?
C27 C22 B1 125.1(2) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.9(3) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 118.9 . . ?
C26 C27 C22 122.2(3) . . ?
C26 C27 H27 118.9 . . ?
N4 B1 N5 107.2(2) . . ?
N4 B1 C22 107.3(2) . . ?
N5 B1 C22 113.3(2) . . ?
N6 B1 N4 106.6(2) . . ?
N6 B1 N5 103.9(2) . . ?
N6 B1 C22 117.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2a_tbunime
_database_code_depnum_ccdc_archive 'CCDC 1968522'
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H41 B N6 Ni'
_chemical_formula_sum            'C28 H41 B N6 Ni'
_chemical_formula_weight         531.19
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8692(5)
_cell_length_b                   12.4359(7)
_cell_length_c                   12.6239(7)
_cell_angle_alpha                99.808(2)
_cell_angle_beta                 97.233(2)
_cell_angle_gamma                113.118(2)
_cell_volume                     1371.98(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1048 before and 0.0527 after correction. 
The Ratio of minimum to maximum transmission is 0.8381. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.153
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37813
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5257
_reflns_number_total             6259
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program 
Dolomanov et al., 2009

Mercury: visualization and analysis of crystal structures
Macrae, et al., 2006

O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann.
J. Appl. Cryst. (2009). 42, 339-341;

C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst. (2006). 39, 453-457.
;
_computing_publication_material  
;
 APEX3 v.2015.5-2 (Bruker AXS Inc., 2015)
 OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'XL-2018/1 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2014/5 (Sheldrick, 2015a)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+1.0451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C10(H10), C16(H16), C17(H17), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.60428(2) 0.27490(2) 0.65511(2) 0.01083(7) Uani 1 1 d . . . . .
N1 N 0.67563(16) 0.43609(13) 0.48603(11) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.76596(15) 0.50321(12) 0.66288(11) 0.0130(3) Uani 1 1 d . . . . .
N3 N 0.89790(15) 0.24041(12) 0.67416(11) 0.0129(3) Uani 1 1 d . . . . .
N4 N 0.90433(15) 0.40936(12) 0.75952(11) 0.0121(3) Uani 1 1 d . . . . .
N5 N 0.52902(15) 0.27792(12) 0.88719(11) 0.0133(3) Uani 1 1 d . . . . .
N6 N 0.69680(15) 0.42788(12) 0.84178(11) 0.0121(3) Uani 1 1 d . . . . .
C2 C 0.67532(18) 0.40100(15) 0.58211(13) 0.0127(3) Uani 1 1 d . . . . .
C6 C 0.7715(2) 0.55756(16) 0.50527(15) 0.0196(4) Uani 1 1 d . . . . .
H2 H 0.793444 0.603268 0.451502 0.024 Uiso 1 1 calc R . . . .
C5 C 0.8269(2) 0.59801(16) 0.61381(14) 0.0171(4) Uani 1 1 d . . . . .
H3 H 0.896177 0.677991 0.650885 0.021 Uiso 1 1 calc R . . . .
C11 C 0.6146(2) 0.35659(15) 0.37232(14) 0.0168(4) Uani 1 1 d . . . . .
C12 C 0.4776(2) 0.24231(17) 0.36952(15) 0.0242(4) Uani 1 1 d . . . . .
H5A H 0.503865 0.202058 0.423764 0.036 Uiso 1 1 calc GR . . . .
H5B H 0.445224 0.188278 0.295936 0.036 Uiso 1 1 calc GR . . . .
H5C H 0.395502 0.262900 0.387052 0.036 Uiso 1 1 calc GR . . . .
C14 C 0.5661(2) 0.42448(17) 0.29660(14) 0.0203(4) Uani 1 1 d . . . . .
H6A H 0.513228 0.369856 0.224128 0.030 Uiso 1 1 calc GR . . . .
H6B H 0.655339 0.492138 0.288912 0.030 Uiso 1 1 calc GR . . . .
H6C H 0.498621 0.455026 0.328162 0.030 Uiso 1 1 calc GR . . . .
C13 C 0.7402(2) 0.32626(18) 0.33674(16) 0.0248(4) Uani 1 1 d . . . . .
H7A H 0.829767 0.400961 0.343504 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.706466 0.279634 0.260050 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.765135 0.278728 0.383849 0.037 Uiso 1 1 calc GR . . . .
C3 C 0.81078(18) 0.29956(15) 0.69379(13) 0.0119(3) Uani 1 1 d . . . . .
C8 C 1.04665(19) 0.31412(15) 0.72772(14) 0.0158(4) Uani 1 1 d . . . . .
H9 H 1.130211 0.294202 0.727346 0.019 Uiso 1 1 calc R . . . .
C7 C 1.04966(18) 0.41876(15) 0.78005(14) 0.0143(3) Uani 1 1 d . . . . .
H10 H 1.136183 0.486902 0.823351 0.017 Uiso 1 1 calc R . . . .
C15 C 0.84768(19) 0.11822(15) 0.60216(14) 0.0146(3) Uani 1 1 d . . . . .
C16 C 0.8743(2) 0.03639(16) 0.67104(16) 0.0236(4) Uani 1 1 d . . . . .
H12A H 0.981539 0.070007 0.705744 0.035 Uiso 1 1 calc GR . . . .
H12B H 0.843792 -0.043906 0.623691 0.035 Uiso 1 1 calc GR . . . .
H12C H 0.814679 0.030367 0.728072 0.035 Uiso 1 1 calc GR . . . .
C18 C 0.68125(19) 0.06851(16) 0.55110(15) 0.0203(4) Uani 1 1 d . . . . .
H13A H 0.624054 0.065853 0.609435 0.030 Uiso 1 1 calc GR . . . .
H13B H 0.647391 -0.013014 0.505179 0.030 Uiso 1 1 calc GR . . . .
H13C H 0.664654 0.120524 0.505650 0.030 Uiso 1 1 calc GR . . . .
C17 C 0.9379(2) 0.12865(17) 0.51162(16) 0.0233(4) Uani 1 1 d . . . . .
H14A H 0.924493 0.185843 0.471466 0.035 Uiso 1 1 calc GR . . . .
H14B H 0.902196 0.049543 0.460701 0.035 Uiso 1 1 calc GR . . . .
H14C H 1.045022 0.157258 0.544603 0.035 Uiso 1 1 calc GR . . . .
C4 C 0.60548(18) 0.30688(15) 0.80693(13) 0.0124(3) Uani 1 1 d . . . . .
C10 C 0.5674(2) 0.38081(16) 0.96981(14) 0.0177(4) Uani 1 1 d . . . . .
H16 H 0.527526 0.385084 1.034295 0.021 Uiso 1 1 calc R . . . .
C9 C 0.67080(19) 0.47262(16) 0.94154(14) 0.0156(4) Uani 1 1 d . . . . .
H17 H 0.718063 0.554115 0.982639 0.019 Uiso 1 1 calc R . . . .
C19 C 0.42242(19) 0.15554(15) 0.89166(14) 0.0164(4) Uani 1 1 d . . . . .
C22 C 0.4408(2) 0.05984(16) 0.80957(15) 0.0204(4) Uani 1 1 d . . . . .
H19A H 0.419237 0.070402 0.735077 0.031 Uiso 1 1 calc GR . . . .
H19B H 0.370475 -0.020309 0.813585 0.031 Uiso 1 1 calc GR . . . .
H19C H 0.544381 0.067855 0.827224 0.031 Uiso 1 1 calc GR . . . .
C20 C 0.2621(2) 0.14496(18) 0.86493(18) 0.0269(4) Uani 1 1 d . . . . .
H20A H 0.252227 0.207963 0.917290 0.040 Uiso 1 1 calc GR . . . .
H20B H 0.190990 0.065672 0.870223 0.040 Uiso 1 1 calc GR . . . .
H20C H 0.240107 0.154446 0.790081 0.040 Uiso 1 1 calc GR . . . .
C21 C 0.4579(2) 0.13916(17) 1.00778(15) 0.0242(4) Uani 1 1 d . . . . .
H21A H 0.565095 0.157266 1.028068 0.036 Uiso 1 1 calc GR . . . .
H21B H 0.396865 0.055780 1.009693 0.036 Uiso 1 1 calc GR . . . .
H21C H 0.434501 0.193951 1.059951 0.036 Uiso 1 1 calc GR . . . .
C23 C 0.92814(18) 0.62784(15) 0.86325(13) 0.0130(3) Uani 1 1 d . . . . .
C28 C 0.8897(2) 0.72424(15) 0.85867(14) 0.0165(4) Uani 1 1 d . . . . .
H23 H 0.807378 0.712838 0.803267 0.020 Uiso 1 1 calc R . . . .
C27 C 0.9677(2) 0.83563(16) 0.93209(15) 0.0202(4) Uani 1 1 d . . . . .
H24 H 0.940479 0.899799 0.925166 0.024 Uiso 1 1 calc R . . . .
C26 C 1.0854(2) 0.85357(16) 1.01572(15) 0.0204(4) Uani 1 1 d . . . . .
H25 H 1.140147 0.930151 1.065702 0.024 Uiso 1 1 calc R . . . .
C25 C 1.1222(2) 0.75909(16) 1.02559(15) 0.0188(4) Uani 1 1 d . . . . .
H26 H 1.200217 0.769615 1.084204 0.023 Uiso 1 1 calc R . . . .
C24 C 1.04519(19) 0.64859(15) 0.94995(14) 0.0161(4) Uani 1 1 d . . . . .
H27 H 1.073121 0.584900 0.957431 0.019 Uiso 1 1 calc R . . . .
C1 C 0.39284(19) 0.25073(16) 0.62326(14) 0.0160(4) Uani 1 1 d . . . . .
H28A H 0.375641 0.303025 0.682285 0.024 Uiso 1 1 calc GR . . . .
H28B H 0.326681 0.166396 0.618409 0.024 Uiso 1 1 calc GR . . . .
H28C H 0.370767 0.270728 0.553203 0.024 Uiso 1 1 calc GR . . . .
B1 B 0.8267(2) 0.49655(17) 0.78315(15) 0.0121(4) Uani 1 1 d . . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C2 1.8952(16) . ?
Ni1 C3 1.9218(17) . ?
Ni1 C4 1.8874(16) . ?
Ni1 C1 1.9651(17) . ?
N1 C2 1.357(2) . ?
N1 C6 1.389(2) . ?
N1 C11 1.494(2) . ?
N2 C2 1.375(2) . ?
N2 C5 1.386(2) . ?
N2 B1 1.589(2) . ?
N3 C3 1.353(2) . ?
N3 C8 1.391(2) . ?
N3 C15 1.485(2) . ?
N4 C3 1.355(2) . ?
N4 C7 1.379(2) . ?
N4 B1 1.565(2) . ?
N5 C4 1.352(2) . ?
N5 C10 1.391(2) . ?
N5 C19 1.488(2) . ?
N6 C4 1.371(2) . ?
N6 C9 1.384(2) . ?
N6 B1 1.586(2) . ?
C6 H2 0.9500 . ?
C6 C5 1.338(3) . ?
C5 H3 0.9500 . ?
C11 C12 1.520(2) . ?
C11 C14 1.527(2) . ?
C11 C13 1.527(3) . ?
C12 H5A 0.9800 . ?
C12 H5B 0.9800 . ?
C12 H5C 0.9800 . ?
C14 H6A 0.9800 . ?
C14 H6B 0.9800 . ?
C14 H6C 0.9800 . ?
C13 H7A 0.9800 . ?
C13 H7B 0.9800 . ?
C13 H7C 0.9800 . ?
C8 H9 0.9500 . ?
C8 C7 1.343(2) . ?
C7 H10 0.9500 . ?
C15 C16 1.521(3) . ?
C15 C18 1.515(2) . ?
C15 C17 1.527(2) . ?
C16 H12A 0.9800 . ?
C16 H12B 0.9800 . ?
C16 H12C 0.9800 . ?
C18 H13A 0.9800 . ?
C18 H13B 0.9800 . ?
C18 H13C 0.9800 . ?
C17 H14A 0.9800 . ?
C17 H14B 0.9800 . ?
C17 H14C 0.9800 . ?
C10 H16 0.9500 . ?
C10 C9 1.337(2) . ?
C9 H17 0.9500 . ?
C19 C22 1.523(2) . ?
C19 C20 1.523(2) . ?
C19 C21 1.530(2) . ?
C22 H19A 0.9800 . ?
C22 H19B 0.9800 . ?
C22 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C28 1.400(2) . ?
C23 C24 1.397(2) . ?
C23 B1 1.609(2) . ?
C28 H23 0.9500 . ?
C28 C27 1.384(2) . ?
C27 H24 0.9500 . ?
C27 C26 1.386(3) . ?
C26 H25 0.9500 . ?
C26 C25 1.379(3) . ?
C25 H26 0.9500 . ?
C25 C24 1.388(2) . ?
C24 H27 0.9500 . ?
C1 H28A 0.9800 . ?
C1 H28B 0.9800 . ?
C1 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ni1 C3 86.36(7) . . ?
C2 Ni1 C1 95.28(7) . . ?
C3 Ni1 C1 177.19(7) . . ?
C4 Ni1 C2 121.49(7) . . ?
C4 Ni1 C3 87.84(7) . . ?
C4 Ni1 C1 89.35(7) . . ?
C2 N1 C6 109.91(14) . . ?
C2 N1 C11 127.10(14) . . ?
C6 N1 C11 121.60(14) . . ?
C2 N2 C5 108.75(14) . . ?
C2 N2 B1 121.65(13) . . ?
C5 N2 B1 126.74(14) . . ?
C3 N3 C8 109.59(14) . . ?
C3 N3 C15 126.38(14) . . ?
C8 N3 C15 123.95(14) . . ?
C3 N4 C7 109.72(14) . . ?
C3 N4 B1 113.95(13) . . ?
C7 N4 B1 135.98(14) . . ?
C4 N5 C10 109.79(14) . . ?
C4 N5 C19 126.80(14) . . ?
C10 N5 C19 123.39(14) . . ?
C4 N6 C9 109.12(14) . . ?
C4 N6 B1 123.30(13) . . ?
C9 N6 B1 126.97(14) . . ?
N1 C2 Ni1 148.04(13) . . ?
N1 C2 N2 105.89(14) . . ?
N2 C2 Ni1 106.06(11) . . ?
N1 C6 H2 126.5 . . ?
C5 C6 N1 107.06(15) . . ?
C5 C6 H2 126.5 . . ?
N2 C5 H3 125.9 . . ?
C6 C5 N2 108.28(15) . . ?
C6 C5 H3 125.9 . . ?
N1 C11 C12 110.87(14) . . ?
N1 C11 C14 108.55(14) . . ?
N1 C11 C13 107.46(14) . . ?
C12 C11 C14 108.32(15) . . ?
C12 C11 C13 110.54(15) . . ?
C13 C11 C14 111.09(15) . . ?
C11 C12 H5A 109.5 . . ?
C11 C12 H5B 109.5 . . ?
C11 C12 H5C 109.5 . . ?
H5A C12 H5B 109.5 . . ?
H5A C12 H5C 109.5 . . ?
H5B C12 H5C 109.5 . . ?
C11 C14 H6A 109.5 . . ?
C11 C14 H6B 109.5 . . ?
C11 C14 H6C 109.5 . . ?
H6A C14 H6B 109.5 . . ?
H6A C14 H6C 109.5 . . ?
H6B C14 H6C 109.5 . . ?
C11 C13 H7A 109.5 . . ?
C11 C13 H7B 109.5 . . ?
C11 C13 H7C 109.5 . . ?
H7A C13 H7B 109.5 . . ?
H7A C13 H7C 109.5 . . ?
H7B C13 H7C 109.5 . . ?
N3 C3 Ni1 139.45(13) . . ?
N3 C3 N4 106.15(14) . . ?
N4 C3 Ni1 114.39(12) . . ?
N3 C8 H9 126.5 . . ?
C7 C8 N3 106.96(15) . . ?
C7 C8 H9 126.5 . . ?
N4 C7 H10 126.2 . . ?
C8 C7 N4 107.57(15) . . ?
C8 C7 H10 126.2 . . ?
N3 C15 C16 109.02(14) . . ?
N3 C15 C18 109.43(13) . . ?
N3 C15 C17 108.29(14) . . ?
C16 C15 C17 110.84(15) . . ?
C18 C15 C16 109.63(15) . . ?
C18 C15 C17 109.62(15) . . ?
C15 C16 H12A 109.5 . . ?
C15 C16 H12B 109.5 . . ?
C15 C16 H12C 109.5 . . ?
H12A C16 H12B 109.5 . . ?
H12A C16 H12C 109.5 . . ?
H12B C16 H12C 109.5 . . ?
C15 C18 H13A 109.5 . . ?
C15 C18 H13B 109.5 . . ?
C15 C18 H13C 109.5 . . ?
H13A C18 H13B 109.5 . . ?
H13A C18 H13C 109.5 . . ?
H13B C18 H13C 109.5 . . ?
C15 C17 H14A 109.5 . . ?
C15 C17 H14B 109.5 . . ?
C15 C17 H14C 109.5 . . ?
H14A C17 H14B 109.5 . . ?
H14A C17 H14C 109.5 . . ?
H14B C17 H14C 109.5 . . ?
N5 C4 Ni1 146.91(13) . . ?
N5 C4 N6 105.93(14) . . ?
N6 C4 Ni1 102.62(11) . . ?
N5 C10 H16 126.4 . . ?
C9 C10 N5 107.22(15) . . ?
C9 C10 H16 126.4 . . ?
N6 C9 H17 126.1 . . ?
C10 C9 N6 107.88(15) . . ?
C10 C9 H17 126.1 . . ?
N5 C19 C22 110.22(14) . . ?
N5 C19 C20 108.69(14) . . ?
N5 C19 C21 108.52(14) . . ?
C22 C19 C20 110.18(15) . . ?
C22 C19 C21 109.08(15) . . ?
C20 C19 C21 110.14(15) . . ?
C19 C22 H19A 109.5 . . ?
C19 C22 H19B 109.5 . . ?
C19 C22 H19C 109.5 . . ?
H19A C22 H19B 109.5 . . ?
H19A C22 H19C 109.5 . . ?
H19B C22 H19C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C23 B1 120.90(15) . . ?
C24 C23 C28 116.02(15) . . ?
C24 C23 B1 122.52(15) . . ?
C23 C28 H23 118.9 . . ?
C27 C28 C23 122.25(17) . . ?
C27 C28 H23 118.9 . . ?
C28 C27 H24 120.0 . . ?
C28 C27 C26 120.01(17) . . ?
C26 C27 H24 120.0 . . ?
C27 C26 H25 120.3 . . ?
C25 C26 C27 119.30(16) . . ?
C25 C26 H25 120.3 . . ?
C26 C25 H26 120.0 . . ?
C26 C25 C24 120.06(17) . . ?
C24 C25 H26 120.0 . . ?
C23 C24 H27 118.9 . . ?
C25 C24 C23 122.26(16) . . ?
C25 C24 H27 118.9 . . ?
Ni1 C1 H28A 109.5 . . ?
Ni1 C1 H28B 109.5 . . ?
Ni1 C1 H28C 109.5 . . ?
H28A C1 H28B 109.5 . . ?
H28A C1 H28C 109.5 . . ?
H28B C1 H28C 109.5 . . ?
N2 B1 C23 112.36(14) . . ?
N4 B1 N2 102.27(13) . . ?
N4 B1 N6 103.80(13) . . ?
N4 B1 C23 117.43(14) . . ?
N6 B1 N2 113.51(13) . . ?
N6 B1 C23 107.33(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1b_AdNiCl
_database_code_depnum_ccdc_archive 'CCDC 1968523'
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H56 B Cl N6 Ni, 0.7(C1 H2 Cl2)'
_chemical_formula_sum            'C45.70 H57.40 B Cl2.40 N6 Ni'
_chemical_formula_weight         845.37
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.896(3)
_cell_length_b                   11.9883(15)
_cell_length_c                   21.333(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.846(3)
_cell_angle_gamma                90
_cell_volume                     4843.3(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.4288
_exptl_absorpt_correction_T_min  0.3478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0878 before and 0.0675 after correction. 
The Ratio of minimum to maximum transmission is 0.8111. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1790
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5870
_reflns_number_total             8900
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program 
Dolomanov et al., 2009

Mercury: visualization and analysis of crystal structures
Macrae, et al., 2006

O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann.
J. Appl. Cryst. (2009). 42, 339-341;

C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst. (2006). 39, 453-457.
;
_computing_publication_material  
;
 APEX3 v.2015.5-2 (Bruker AXS Inc., 2015)
 OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'XL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2014/5 (Sheldrick, 2015a)'
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8900
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.1004
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0901P)²+44.2101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2515
_refine_ls_wR_factor_ref         0.2746
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Cl2(0.7) Cl3(0.7) C46(0.7) H46A(0.7) H46B(0.7)
 Fixed Uiso: H2(0.039) H3(0.046) H4(0.04) H5(0.041) H6(0.042) H8(0.037)
 H9(0.041) H11(0.035) H12(0.045) H14(0.049) H15(0.048) H01A(0.052) H01B(0.052)
 H17A(0.039) H17B(0.039) H18(0.041) H19A(0.049) H19B(0.049) H20(0.048)
 H21A(0.043) H21B(0.043) H22A(0.038) H22B(0.038) H23(0.049) H24A(0.052)
 H24B(0.052) H26A(0.046) H26B(0.046) H27(0.059) H28A(0.05) H28B(0.05)
 H29(0.056) H30A(0.043) H30B(0.043) H31A(0.05) H31B(0.05) H32(0.056) H33A(0.06)
 H33B(0.06) H34A(0.06) H34B(0.06) H36A(0.048) H36B(0.048) H37(0.051) H38A(0.05)
 H38B(0.05) H40A(0.057) H40B(0.057) H41(0.044) H42A(0.051) H42B(0.051)
 H43A(0.048) H43B(0.048) H44(0.05) H45A(0.049) H45B(0.049) H46A(0.096)
 H46B(0.096)
 Fixed X: H2(0.641826) H3(0.631223) H4(0.731719) H5(0.843316) H6(0.854799)
 H8(0.876365) H9(0.963367) H11(0.751428) H12(0.755054) H14(0.560549)
 H15(0.635957) H01A(1.083216) H01B(1.089147) H17A(0.843475) H17B(0.878083)
 H18(0.894869) H19A(0.987378) H19B(1.020409) H20(1.089681) H21A(1.036958)
 H21B(0.996969) H22A(0.982142) H22B(0.907226) H23(0.999641) H24A(0.965137)
 H24B(0.896917) H26A(0.630475) H26B(0.552137) H27(0.545897) H28A(0.65451)
 H28B(0.590569) H29(0.659089) H30A(0.664714) H30B(0.700132) H31A(0.542755)
 H31B(0.497803) H32(0.45787) H33A(0.467378) H33B(0.451802) H34A(0.565763)
 H34B(0.536908) H36A(0.720972) H36B(0.805291) H37(0.771378) H38A(0.883465)
 H38B(0.848854) H40A(0.78651) H40B(0.790271) H41(0.675192) H42A(0.705749)
 H42B(0.660506) H43A(0.840407) H43B(0.877571) H44(0.890603) H45A(0.715657)
 H45B(0.665668) H46A(0.694088) H46B(0.708449)
 Fixed Y: H2(0.532345) H3(0.597198) H4(0.635566) H5(0.593344) H6(0.52317)
 H8(0.367583) H9(0.281992) H11(0.725859) H12(0.862645) H14(0.268779)
 H15(0.357474) H01A(0.301584) H01B(0.375983) H17A(0.270103) H17B(0.166478)
 H18(0.144381) H19A(0.071125) H19B(0.115107) H20(0.183261) H21A(0.308628)
 H21B(0.190897) H22A(0.471104) H22B(0.45519) H23(0.447563) H24A(0.276012)
 H24B(0.33695) H26A(0.448127) H26B(0.455552) H27(0.439392) H28A(0.336883)
 H28B(0.272663) H29(0.144156) H30A(0.159792) H30B(0.267741) H31A(0.169209)
 H31B(0.282741) H32(0.159805) H33A(0.281111) H33B(0.350749) H34A(0.060899)
 H34B(0.102623) H36A(0.92568) H36B(0.927251) H37(1.034417) H38A(0.941594)
 H38B(0.947962) H40A(0.665243) H40B(0.779096) H41(0.757686) H42A(0.652217)
 H42B(0.759381) H43A(0.655871) H43B(0.764363) H44(0.765035) H45A(0.944677)
 H45B(0.934013) H46A(0.577554) H46B(0.484517)
 Fixed Z: H2(0.212157) H3(0.108145) H4(0.076546) H5(0.149394) H6(0.251603)
 H8(0.296224) H9(0.395168) H11(0.286228) H12(0.374121) H14(0.301382)
 H15(0.240679) H01A(0.682907) H01B(0.622369) H17A(0.537935) H17B(0.51148)
 H18(0.626778) H19A(0.587709) H19B(0.66186) H20(0.594979) H21A(0.506726)
 H21B(0.492545) H22A(0.548294) H22B(0.560834) H23(0.663353) H24A(0.701879)
 H24B(0.654056) H26A(0.495187) H26B(0.444683) H27(0.553346) H28A(0.600682)
 H28B(0.616136) H29(0.576448) H30A(0.466347) H30B(0.508005) H31A(0.386942)
 H31B(0.376503) H32(0.447239) H33A(0.535765) H33B(0.468627) H34A(0.491397)
 H34B(0.549884) H36A(0.463442) H36B(0.480153) H37(0.559751) H38A(0.597827)
 H38B(0.656571) H40A(0.645721) H40B(0.686284) H41(0.609701) H42A(0.526584)
 H42B(0.493138) H43A(0.552699) H43B(0.534014) H44(0.648776) H45A(0.631305)
 H45B(0.556544) H46A(0.677711) H46B(0.73405)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.76693(4) 0.46783(7) 0.46896(5) 0.0322(3) Uani 1 1 d . . . . .
Cl1 Cl 0.77244(9) 0.45371(14) 0.57667(10) 0.0396(5) Uani 1 1 d . . . . .
N5 N 0.7573(3) 0.6039(5) 0.3567(3) 0.0328(14) Uani 1 1 d . . . . .
N6 N 0.7612(3) 0.7242(5) 0.4339(3) 0.0353(15) Uani 1 1 d . . . . .
N1 N 0.8258(3) 0.4238(4) 0.3635(3) 0.0315(14) Uani 1 1 d . . . . .
N2 N 0.9003(3) 0.3500(4) 0.4478(3) 0.0336(15) Uani 1 1 d . . . . .
N3 N 0.6944(3) 0.4190(4) 0.3330(3) 0.0295(13) Uani 1 1 d . . . . .
N4 N 0.6309(3) 0.3389(4) 0.3858(3) 0.0322(14) Uani 1 1 d . . . . .
C40 C 0.7498(4) 0.5165(5) 0.2465(4) 0.0373(18) Uani 1 1 d . . . . .
C41 C 0.6834(4) 0.5431(5) 0.1999(4) 0.0329(16) Uani 1 1 d . . . . .
H2 H 0.641826 0.532345 0.212157 0.039 Uiso 1 1 calc R . . . .
C42 C 0.6769(4) 0.5836(6) 0.1380(4) 0.0382(19) Uani 1 1 d . . . . .
H3 H 0.631223 0.597198 0.108145 0.046 Uiso 1 1 calc R . . . .
C43 C 0.7362(4) 0.6049(5) 0.1187(4) 0.0337(17) Uani 1 1 d . . . . .
H4 H 0.731719 0.635566 0.076546 0.040 Uiso 1 1 calc R . . . .
C44 C 0.8022(4) 0.5806(5) 0.1622(4) 0.0345(17) Uani 1 1 d . . . . .
H5 H 0.843316 0.593344 0.149394 0.041 Uiso 1 1 calc R . . . .
C45 C 0.8087(4) 0.5386(5) 0.2231(4) 0.0349(17) Uani 1 1 d . . . . .
H6 H 0.854799 0.523170 0.251603 0.042 Uiso 1 1 calc R . . . .
C1 C 0.8391(3) 0.4099(6) 0.4286(4) 0.0351(17) Uani 1 1 d . . . . .
C4 C 0.8754(3) 0.3708(5) 0.3404(4) 0.0310(16) Uani 1 1 d . . . . .
H8 H 0.876365 0.367583 0.296224 0.037 Uiso 1 1 calc R . . . .
C5 C 0.9227(3) 0.3242(6) 0.3944(4) 0.0339(17) Uani 1 1 d . . . . .
H9 H 0.963367 0.281992 0.395168 0.041 Uiso 1 1 calc R . . . .
C3 C 0.7621(3) 0.6133(6) 0.4230(4) 0.0328(17) Uani 1 1 d . . . . .
C8 C 0.7544(3) 0.7088(5) 0.3305(3) 0.0293(15) Uani 1 1 d . . . . .
H11 H 0.751428 0.725859 0.286228 0.035 Uiso 1 1 calc R . . . .
C9 C 0.7565(3) 0.7837(6) 0.3784(4) 0.0378(18) Uani 1 1 d . . . . .
H12 H 0.755054 0.862645 0.374121 0.045 Uiso 1 1 calc R . . . .
C2 C 0.6889(3) 0.4037(5) 0.3946(4) 0.0357(18) Uani 1 1 d . . . . .
C7 C 0.6015(4) 0.3128(6) 0.3200(4) 0.0411(19) Uani 1 1 d . . . . .
H14 H 0.560549 0.268779 0.301382 0.049 Uiso 1 1 calc R . . . .
C6 C 0.6423(4) 0.3619(6) 0.2866(4) 0.0403(19) Uani 1 1 d . . . . .
H15 H 0.635957 0.357474 0.240679 0.048 Uiso 1 1 calc R . . . .
C19 C 1.0584(4) 0.3237(6) 0.6369(4) 0.044(2) Uani 1 1 d . . . . .
H01A H 1.083216 0.301584 0.682907 0.052 Uiso 1 1 calc R . . . .
H01B H 1.089147 0.375983 0.622369 0.052 Uiso 1 1 calc R . . . .
C10 C 0.9372(3) 0.3143(5) 0.5175(4) 0.0343(17) Uani 1 1 d . . . . .
C12 C 0.8886(3) 0.2328(5) 0.5406(4) 0.0324(17) Uani 1 1 d . . . . .
H17A H 0.843475 0.270103 0.537935 0.039 Uiso 1 1 calc R . . . .
H17B H 0.878083 0.166478 0.511480 0.039 Uiso 1 1 calc R . . . .
C16 C 0.9259(4) 0.1967(5) 0.6116(4) 0.0345(17) Uani 1 1 d . . . . .
H18 H 0.894869 0.144381 0.626778 0.041 Uiso 1 1 calc R . . . .
C15 C 0.9964(3) 0.1385(6) 0.6159(4) 0.0406(19) Uani 1 1 d . . . . .
H19A H 0.987378 0.071125 0.587709 0.049 Uiso 1 1 calc R . . . .
H19B H 1.020409 0.115107 0.661860 0.049 Uiso 1 1 calc R . . . .
C14 C 1.0440(4) 0.2205(6) 0.5928(4) 0.0401(19) Uani 1 1 d . . . . .
H20 H 1.089681 0.183261 0.594979 0.048 Uiso 1 1 calc R . . . .
C11 C 1.0063(3) 0.2570(6) 0.5218(4) 0.0356(17) Uani 1 1 d . . . . .
H21A H 1.036958 0.308628 0.506726 0.043 Uiso 1 1 calc R . . . .
H21B H 0.996969 0.190897 0.492545 0.043 Uiso 1 1 calc R . . . .
C13 C 0.9522(3) 0.4176(5) 0.5630(4) 0.0320(17) Uani 1 1 d . . . . .
H22A H 0.982142 0.471104 0.548294 0.038 Uiso 1 1 calc R . . . .
H22B H 0.907226 0.455190 0.560834 0.038 Uiso 1 1 calc R . . . .
C18 C 0.9898(4) 0.3809(6) 0.6338(4) 0.0410(19) Uani 1 1 d . . . . .
H23 H 0.999641 0.447563 0.663353 0.049 Uiso 1 1 calc R . . . .
C17 C 0.9417(4) 0.2992(6) 0.6558(4) 0.043(2) Uani 1 1 d . . . . .
H24A H 0.965137 0.276012 0.701879 0.052 Uiso 1 1 calc R . . . .
H24B H 0.896917 0.336950 0.654056 0.052 Uiso 1 1 calc R . . . .
C20 C 0.6008(3) 0.3032(5) 0.4395(4) 0.0345(17) Uani 1 1 d . . . . .
C22 C 0.5861(3) 0.4060(6) 0.4761(4) 0.0386(19) Uani 1 1 d . . . . .
H26A H 0.630475 0.448127 0.495187 0.046 Uiso 1 1 calc R . . . .
H26B H 0.552137 0.455552 0.444683 0.046 Uiso 1 1 calc R . . . .
C26 C 0.5561(4) 0.3717(7) 0.5304(5) 0.049(2) Uani 1 1 d . . . . .
H27 H 0.545897 0.439392 0.553346 0.059 Uiso 1 1 calc R . . . .
C27 C 0.6100(4) 0.2956(6) 0.5806(4) 0.0413(19) Uani 1 1 d . . . . .
H28A H 0.654510 0.336883 0.600682 0.050 Uiso 1 1 calc R . . . .
H28B H 0.590569 0.272663 0.616136 0.050 Uiso 1 1 calc R . . . .
C28 C 0.6243(4) 0.1931(6) 0.5444(4) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.659089 0.144156 0.576448 0.056 Uiso 1 1 calc R . . . .
C23 C 0.6551(3) 0.2271(6) 0.4891(4) 0.0360(18) Uani 1 1 d . . . . .
H30A H 0.664714 0.159792 0.466347 0.043 Uiso 1 1 calc R . . . .
H30B H 0.700132 0.267741 0.508005 0.043 Uiso 1 1 calc R . . . .
C21 C 0.5327(4) 0.2366(6) 0.4093(4) 0.0413(19) Uani 1 1 d . . . . .
H31A H 0.542755 0.169209 0.386942 0.050 Uiso 1 1 calc R . . . .
H31B H 0.497803 0.282741 0.376503 0.050 Uiso 1 1 calc R . . . .
C24 C 0.5027(4) 0.2025(7) 0.4663(4) 0.047(2) Uani 1 1 d . . . . .
H32 H 0.457870 0.159805 0.447239 0.056 Uiso 1 1 calc R . . . .
C25 C 0.4872(4) 0.3038(6) 0.5004(5) 0.050(2) Uani 1 1 d . . . . .
H33A H 0.467378 0.281111 0.535765 0.060 Uiso 1 1 calc R . . . .
H33B H 0.451802 0.350749 0.468627 0.060 Uiso 1 1 calc R . . . .
C29 C 0.5561(4) 0.1277(6) 0.5146(5) 0.050(2) Uani 1 1 d . . . . .
H34A H 0.565763 0.060899 0.491397 0.060 Uiso 1 1 calc R . . . .
H34B H 0.536908 0.102623 0.549884 0.060 Uiso 1 1 calc R . . . .
C30 C 0.7674(3) 0.7746(5) 0.5009(4) 0.0328(17) Uani 1 1 d . . . . .
C31 C 0.7659(4) 0.9012(6) 0.4956(4) 0.0398(19) Uani 1 1 d . . . . .
H36A H 0.720972 0.925680 0.463442 0.048 Uiso 1 1 calc R . . . .
H36B H 0.805291 0.927251 0.480153 0.048 Uiso 1 1 calc R . . . .
C34 C 0.7728(4) 0.9512(6) 0.5632(4) 0.0426(19) Uani 1 1 d . . . . .
H37 H 0.771378 1.034417 0.559751 0.051 Uiso 1 1 calc R . . . .
C35 C 0.8437(4) 0.9152(6) 0.6128(4) 0.0413(19) Uani 1 1 d . . . . .
H38A H 0.883465 0.941594 0.597827 0.050 Uiso 1 1 calc R . . . .
H38B H 0.848854 0.947962 0.656571 0.050 Uiso 1 1 calc R . . . .
C37 C 0.7849(4) 0.7476(6) 0.6421(4) 0.047(2) Uani 1 1 d . . . . .
H40A H 0.786510 0.665243 0.645721 0.057 Uiso 1 1 calc R . . . .
H40B H 0.790271 0.779096 0.686284 0.057 Uiso 1 1 calc R . . . .
C38 C 0.7147(4) 0.7844(6) 0.5938(4) 0.0370(17) Uani 1 1 d . . . . .
H41 H 0.675192 0.757686 0.609701 0.044 Uiso 1 1 calc R . . . .
C33 C 0.7059(4) 0.7347(6) 0.5244(4) 0.042(2) Uani 1 1 d . . . . .
H42A H 0.705749 0.652217 0.526584 0.051 Uiso 1 1 calc R . . . .
H42B H 0.660506 0.759381 0.493138 0.051 Uiso 1 1 calc R . . . .
C32 C 0.8382(3) 0.7383(6) 0.5495(4) 0.0403(19) Uani 1 1 d . . . . .
H43A H 0.840407 0.655871 0.552699 0.048 Uiso 1 1 calc R . . . .
H43B H 0.877571 0.764363 0.534014 0.048 Uiso 1 1 calc R . . . .
C36 C 0.8446(4) 0.7890(6) 0.6170(4) 0.0418(19) Uani 1 1 d . . . . .
H44 H 0.890603 0.765035 0.648776 0.050 Uiso 1 1 calc R . . . .
C39 C 0.7114(4) 0.9109(6) 0.5879(4) 0.0409(19) Uani 1 1 d . . . . .
H45A H 0.715657 0.944677 0.631305 0.049 Uiso 1 1 calc R . . . .
H45B H 0.665668 0.934013 0.556544 0.049 Uiso 1 1 calc R . . . .
B1 B 0.7564(4) 0.4896(7) 0.3207(5) 0.039(2) Uani 1 1 d . . . . .
Cl2 Cl 0.7137(2) 0.6604(3) 0.77954(19) 0.0725(10) Uani 0.7 1 d . . P . .
Cl3 Cl 0.5936(2) 0.5315(4) 0.69872(18) 0.0822(12) Uani 0.7 1 d . . P . .
C46 C 0.6830(8) 0.5549(15) 0.7181(8) 0.080(5) Uani 0.7 1 d . . P . .
H46A H 0.694088 0.577554 0.677711 0.096 Uiso 0.7 1 calc R . P . .
H46B H 0.708449 0.484517 0.734050 0.096 Uiso 0.7 1 calc R . P . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.273(2) . ?
Ni1 C1 2.010(8) . ?
Ni1 C3 1.988(7) . ?
Ni1 C2 2.001(7) . ?
N5 C3 1.392(10) . ?
N5 C8 1.370(8) . ?
N5 B1 1.568(10) . ?
N6 C3 1.351(9) . ?
N6 C9 1.361(10) . ?
N6 C30 1.522(10) . ?
N1 C1 1.341(9) . ?
N1 C4 1.386(9) . ?
N1 B1 1.610(9) . ?
N2 C1 1.364(8) . ?
N2 C5 1.379(10) . ?
N2 C10 1.504(9) . ?
N3 C2 1.365(10) . ?
N3 C6 1.376(9) . ?
N3 B1 1.583(10) . ?
N4 C2 1.357(8) . ?
N4 C7 1.381(10) . ?
N4 C20 1.507(10) . ?
C40 C41 1.425(9) . ?
C40 C45 1.432(11) . ?
C40 B1 1.581(13) . ?
C41 H2 0.9500 . ?
C41 C42 1.375(11) . ?
C42 H3 0.9500 . ?
C42 C43 1.389(11) . ?
C43 H4 0.9500 . ?
C43 C44 1.387(9) . ?
C44 H5 0.9500 . ?
C44 C45 1.362(10) . ?
C45 H6 0.9500 . ?
C4 H8 0.9500 . ?
C4 C5 1.364(9) . ?
C5 H9 0.9500 . ?
C8 H11 0.9500 . ?
C8 C9 1.352(10) . ?
C9 H12 0.9500 . ?
C7 H14 0.9500 . ?
C7 C6 1.366(11) . ?
C6 H15 0.9500 . ?
C19 H01A 0.9900 . ?
C19 H01B 0.9900 . ?
C19 C14 1.528(10) . ?
C19 C18 1.510(10) . ?
C10 C12 1.558(9) . ?
C10 C11 1.513(9) . ?
C10 C13 1.545(9) . ?
C12 H17A 0.9900 . ?
C12 H17B 0.9900 . ?
C12 C16 1.532(10) . ?
C16 H18 1.0000 . ?
C16 C15 1.545(10) . ?
C16 C17 1.521(10) . ?
C15 H19A 0.9900 . ?
C15 H19B 0.9900 . ?
C15 C14 1.547(10) . ?
C14 H20 1.0000 . ?
C14 C11 1.533(10) . ?
C11 H21A 0.9900 . ?
C11 H21B 0.9900 . ?
C13 H22A 0.9900 . ?
C13 H22B 0.9900 . ?
C13 C18 1.530(10) . ?
C18 H23 1.0000 . ?
C18 C17 1.541(10) . ?
C17 H24A 0.9900 . ?
C17 H24B 0.9900 . ?
C20 C22 1.535(10) . ?
C20 C23 1.556(9) . ?
C20 C21 1.533(9) . ?
C22 H26A 0.9900 . ?
C22 H26B 0.9900 . ?
C22 C26 1.514(12) . ?
C26 H27 1.0000 . ?
C26 C27 1.556(10) . ?
C26 C25 1.554(10) . ?
C27 H28A 0.9900 . ?
C27 H28B 0.9900 . ?
C27 C28 1.524(11) . ?
C28 H29 1.0000 . ?
C28 C23 1.541(12) . ?
C28 C29 1.527(10) . ?
C23 H30A 0.9900 . ?
C23 H30B 0.9900 . ?
C21 H31A 0.9900 . ?
C21 H31B 0.9900 . ?
C21 C24 1.564(12) . ?
C24 H32 1.0000 . ?
C24 C25 1.495(12) . ?
C24 C29 1.526(11) . ?
C25 H33A 0.9900 . ?
C25 H33B 0.9900 . ?
C29 H34A 0.9900 . ?
C29 H34B 0.9900 . ?
C30 C31 1.522(9) . ?
C30 C33 1.533(10) . ?
C30 C32 1.534(9) . ?
C31 H36A 0.9900 . ?
C31 H36B 0.9900 . ?
C31 C34 1.528(11) . ?
C34 H37 1.0000 . ?
C34 C35 1.543(10) . ?
C34 C39 1.548(11) . ?
C35 H38A 0.9900 . ?
C35 H38B 0.9900 . ?
C35 C36 1.516(10) . ?
C37 H40A 0.9900 . ?
C37 H40B 0.9900 . ?
C37 C38 1.526(10) . ?
C37 C36 1.526(11) . ?
C38 H41 1.0000 . ?
C38 C33 1.554(11) . ?
C38 C39 1.521(10) . ?
C33 H42A 0.9900 . ?
C33 H42B 0.9900 . ?
C32 H43A 0.9900 . ?
C32 H43B 0.9900 . ?
C32 C36 1.532(11) . ?
C36 H44 1.0000 . ?
C39 H45A 0.9900 . ?
C39 H45B 0.9900 . ?
Cl2 C46 1.790(17) . ?
Cl3 C46 1.721(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 Cl1 126.0(2) . . ?
C3 Ni1 Cl1 123.0(2) . . ?
C3 Ni1 C1 91.4(3) . . ?
C3 Ni1 C2 92.2(3) . . ?
C2 Ni1 Cl1 123.9(2) . . ?
C2 Ni1 C1 90.6(3) . . ?
C3 N5 B1 123.8(6) . . ?
C8 N5 C3 108.8(6) . . ?
C8 N5 B1 127.5(6) . . ?
C3 N6 C9 111.6(7) . . ?
C3 N6 C30 123.4(6) . . ?
C9 N6 C30 125.0(6) . . ?
C1 N1 C4 112.0(5) . . ?
C1 N1 B1 120.7(6) . . ?
C4 N1 B1 127.2(6) . . ?
C1 N2 C5 110.8(6) . . ?
C1 N2 C10 124.6(7) . . ?
C5 N2 C10 124.6(6) . . ?
C2 N3 C6 111.2(6) . . ?
C2 N3 B1 121.9(6) . . ?
C6 N3 B1 126.9(7) . . ?
C2 N4 C7 110.3(6) . . ?
C2 N4 C20 125.2(6) . . ?
C7 N4 C20 124.4(6) . . ?
C41 C40 C45 113.5(7) . . ?
C41 C40 B1 121.2(7) . . ?
C45 C40 B1 124.1(6) . . ?
C40 C41 H2 118.5 . . ?
C42 C41 C40 122.9(7) . . ?
C42 C41 H2 118.5 . . ?
C41 C42 H3 119.6 . . ?
C41 C42 C43 120.7(6) . . ?
C43 C42 H3 119.6 . . ?
C42 C43 H4 120.7 . . ?
C44 C43 C42 118.7(7) . . ?
C44 C43 H4 120.7 . . ?
C43 C44 H5 119.7 . . ?
C45 C44 C43 120.6(7) . . ?
C45 C44 H5 119.7 . . ?
C40 C45 H6 118.2 . . ?
C44 C45 C40 123.5(6) . . ?
C44 C45 H6 118.2 . . ?
N1 C1 Ni1 117.4(5) . . ?
N1 C1 N2 104.6(6) . . ?
N2 C1 Ni1 137.9(6) . . ?
N1 C4 H8 127.2 . . ?
C5 C4 N1 105.7(7) . . ?
C5 C4 H8 127.2 . . ?
N2 C5 H9 126.5 . . ?
C4 C5 N2 106.9(6) . . ?
C4 C5 H9 126.5 . . ?
N5 C3 Ni1 114.1(5) . . ?
N6 C3 Ni1 141.2(6) . . ?
N6 C3 N5 104.7(6) . . ?
N5 C8 H11 125.9 . . ?
C9 C8 N5 108.3(6) . . ?
C9 C8 H11 125.9 . . ?
N6 C9 H12 126.7 . . ?
C8 C9 N6 106.7(6) . . ?
C8 C9 H12 126.7 . . ?
N3 C2 Ni1 116.1(5) . . ?
N4 C2 Ni1 138.6(6) . . ?
N4 C2 N3 105.0(6) . . ?
N4 C7 H14 126.3 . . ?
C6 C7 N4 107.4(6) . . ?
C6 C7 H14 126.3 . . ?
N3 C6 H15 127.0 . . ?
C7 C6 N3 106.0(7) . . ?
C7 C6 H15 127.0 . . ?
H01A C19 H01B 108.1 . . ?
C14 C19 H01A 109.6 . . ?
C14 C19 H01B 109.6 . . ?
C18 C19 H01A 109.6 . . ?
C18 C19 H01B 109.6 . . ?
C18 C19 C14 110.2(5) . . ?
N2 C10 C12 109.1(5) . . ?
N2 C10 C11 110.4(6) . . ?
N2 C10 C13 109.6(5) . . ?
C11 C10 C12 109.6(5) . . ?
C11 C10 C13 109.2(5) . . ?
C13 C10 C12 108.8(6) . . ?
C10 C12 H17A 109.8 . . ?
C10 C12 H17B 109.8 . . ?
H17A C12 H17B 108.3 . . ?
C16 C12 C10 109.4(5) . . ?
C16 C12 H17A 109.8 . . ?
C16 C12 H17B 109.8 . . ?
C12 C16 H18 109.7 . . ?
C12 C16 C15 109.9(6) . . ?
C15 C16 H18 109.7 . . ?
C17 C16 C12 109.3(5) . . ?
C17 C16 H18 109.7 . . ?
C17 C16 C15 108.4(6) . . ?
C16 C15 H19A 109.8 . . ?
C16 C15 H19B 109.8 . . ?
C16 C15 C14 109.2(6) . . ?
H19A C15 H19B 108.3 . . ?
C14 C15 H19A 109.8 . . ?
C14 C15 H19B 109.8 . . ?
C19 C14 C15 109.6(7) . . ?
C19 C14 H20 109.7 . . ?
C19 C14 C11 108.7(6) . . ?
C15 C14 H20 109.7 . . ?
C11 C14 C15 109.5(5) . . ?
C11 C14 H20 109.7 . . ?
C10 C11 C14 110.5(6) . . ?
C10 C11 H21A 109.5 . . ?
C10 C11 H21B 109.5 . . ?
C14 C11 H21A 109.5 . . ?
C14 C11 H21B 109.5 . . ?
H21A C11 H21B 108.1 . . ?
C10 C13 H22A 109.8 . . ?
C10 C13 H22B 109.8 . . ?
H22A C13 H22B 108.2 . . ?
C18 C13 C10 109.4(5) . . ?
C18 C13 H22A 109.8 . . ?
C18 C13 H22B 109.8 . . ?
C19 C18 C13 109.7(7) . . ?
C19 C18 H23 109.6 . . ?
C19 C18 C17 109.6(6) . . ?
C13 C18 H23 109.6 . . ?
C13 C18 C17 108.8(5) . . ?
C17 C18 H23 109.6 . . ?
C16 C17 C18 110.8(7) . . ?
C16 C17 H24A 109.5 . . ?
C16 C17 H24B 109.5 . . ?
C18 C17 H24A 109.5 . . ?
C18 C17 H24B 109.5 . . ?
H24A C17 H24B 108.1 . . ?
N4 C20 C22 109.9(5) . . ?
N4 C20 C23 109.2(6) . . ?
N4 C20 C21 109.6(6) . . ?
C22 C20 C23 109.0(6) . . ?
C21 C20 C22 110.5(6) . . ?
C21 C20 C23 108.7(5) . . ?
C20 C22 H26A 109.5 . . ?
C20 C22 H26B 109.5 . . ?
H26A C22 H26B 108.1 . . ?
C26 C22 C20 110.6(6) . . ?
C26 C22 H26A 109.5 . . ?
C26 C22 H26B 109.5 . . ?
C22 C26 H27 109.9 . . ?
C22 C26 C27 109.6(6) . . ?
C22 C26 C25 109.4(7) . . ?
C27 C26 H27 109.9 . . ?
C25 C26 H27 109.9 . . ?
C25 C26 C27 108.1(6) . . ?
C26 C27 H28A 109.9 . . ?
C26 C27 H28B 109.9 . . ?
H28A C27 H28B 108.3 . . ?
C28 C27 C26 108.7(7) . . ?
C28 C27 H28A 109.9 . . ?
C28 C27 H28B 109.9 . . ?
C27 C28 H29 108.9 . . ?
C27 C28 C23 110.7(6) . . ?
C27 C28 C29 110.2(7) . . ?
C23 C28 H29 108.9 . . ?
C29 C28 H29 108.9 . . ?
C29 C28 C23 109.2(7) . . ?
C20 C23 H30A 110.0 . . ?
C20 C23 H30B 110.0 . . ?
C28 C23 C20 108.6(6) . . ?
C28 C23 H30A 110.0 . . ?
C28 C23 H30B 110.0 . . ?
H30A C23 H30B 108.3 . . ?
C20 C21 H31A 110.1 . . ?
C20 C21 H31B 110.1 . . ?
C20 C21 C24 108.0(6) . . ?
H31A C21 H31B 108.4 . . ?
C24 C21 H31A 110.1 . . ?
C24 C21 H31B 110.1 . . ?
C21 C24 H32 108.9 . . ?
C25 C24 C21 110.5(7) . . ?
C25 C24 H32 108.9 . . ?
C25 C24 C29 110.7(7) . . ?
C29 C24 C21 109.0(6) . . ?
C29 C24 H32 108.9 . . ?
C26 C25 H33A 109.7 . . ?
C26 C25 H33B 109.7 . . ?
C24 C25 C26 109.8(6) . . ?
C24 C25 H33A 109.7 . . ?
C24 C25 H33B 109.7 . . ?
H33A C25 H33B 108.2 . . ?
C28 C29 H34A 109.9 . . ?
C28 C29 H34B 109.9 . . ?
C24 C29 C28 109.0(6) . . ?
C24 C29 H34A 109.9 . . ?
C24 C29 H34B 109.9 . . ?
H34A C29 H34B 108.3 . . ?
N6 C30 C31 109.4(6) . . ?
N6 C30 C33 110.0(5) . . ?
N6 C30 C32 108.3(6) . . ?
C31 C30 C33 109.6(6) . . ?
C31 C30 C32 109.0(5) . . ?
C33 C30 C32 110.5(6) . . ?
C30 C31 H36A 109.9 . . ?
C30 C31 H36B 109.9 . . ?
C30 C31 C34 109.1(6) . . ?
H36A C31 H36B 108.3 . . ?
C34 C31 H36A 109.9 . . ?
C34 C31 H36B 109.9 . . ?
C31 C34 H37 109.2 . . ?
C31 C34 C35 109.6(6) . . ?
C31 C34 C39 110.3(6) . . ?
C35 C34 H37 109.2 . . ?
C35 C34 C39 109.3(7) . . ?
C39 C34 H37 109.2 . . ?
C34 C35 H38A 110.1 . . ?
C34 C35 H38B 110.1 . . ?
H38A C35 H38B 108.4 . . ?
C36 C35 C34 108.1(6) . . ?
C36 C35 H38A 110.1 . . ?
C36 C35 H38B 110.1 . . ?
H40A C37 H40B 108.4 . . ?
C38 C37 H40A 110.0 . . ?
C38 C37 H40B 110.0 . . ?
C38 C37 C36 108.5(7) . . ?
C36 C37 H40A 110.0 . . ?
C36 C37 H40B 110.0 . . ?
C37 C38 H41 109.2 . . ?
C37 C38 C33 110.2(6) . . ?
C33 C38 H41 109.2 . . ?
C39 C38 C37 110.6(6) . . ?
C39 C38 H41 109.2 . . ?
C39 C38 C33 108.4(6) . . ?
C30 C33 C38 108.9(6) . . ?
C30 C33 H42A 109.9 . . ?
C30 C33 H42B 109.9 . . ?
C38 C33 H42A 109.9 . . ?
C38 C33 H42B 109.9 . . ?
H42A C33 H42B 108.3 . . ?
C30 C32 H43A 110.0 . . ?
C30 C32 H43B 110.0 . . ?
H43A C32 H43B 108.4 . . ?
C36 C32 C30 108.5(6) . . ?
C36 C32 H43A 110.0 . . ?
C36 C32 H43B 110.0 . . ?
C35 C36 C37 110.5(7) . . ?
C35 C36 C32 110.1(7) . . ?
C35 C36 H44 108.5 . . ?
C37 C36 C32 110.6(6) . . ?
C37 C36 H44 108.5 . . ?
C32 C36 H44 108.5 . . ?
C34 C39 H45A 109.9 . . ?
C34 C39 H45B 109.9 . . ?
C38 C39 C34 108.7(6) . . ?
C38 C39 H45A 109.9 . . ?
C38 C39 H45B 109.9 . . ?
H45A C39 H45B 108.3 . . ?
N5 B1 N1 105.7(5) . . ?
N5 B1 N3 106.2(7) . . ?
N5 B1 C40 107.3(6) . . ?
N3 B1 N1 102.7(6) . . ?
C40 B1 N1 117.5(7) . . ?
C40 B1 N3 116.5(6) . . ?
Cl2 C46 H46A 109.0 . . ?
Cl2 C46 H46B 109.0 . . ?
Cl3 C46 Cl2 112.8(9) . . ?
Cl3 C46 H46A 109.0 . . ?
Cl3 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.013 0.348 0.210 246.7 51.1 ?
2 0.000 0.000 0.500 23.7 0.0 ?
3 -0.013 -0.348 0.790 246.7 51.2 ?
4 0.487 -0.152 0.290 246.7 51.3 ?
5 0.513 0.152 0.710 246.7 51.1 ?
6 0.500 0.500 0.000 23.7 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2b_adnime
_database_code_depnum_ccdc_archive 'CCDC 1968524'
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H59 B N6 Ni'
_chemical_formula_sum            'C46 H59 B N6 Ni'
_chemical_formula_weight         765.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0001 0.0005 '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 0.0001 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2306 0.4106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   34.481(3)
_cell_length_b                   34.481(3)
_cell_length_c                   13.9826(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16625(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9417
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      16.21
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0824 before and 0.0482 after correction. 
The Ratio of minimum to maximum transmission is 0.9083.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6560
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            252183
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         16.232
_diffrn_reflns_theta_min         0.687
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 'Pilatus1M(CdTe) pixel array detector'
_diffrn_detector_area_resol_mean 30
_diffrn_detector_type            'CMOS pixel array detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   synchrotron
_diffrn_source_type              
"Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab"
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10089
_reflns_number_total             10760
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT 2014/5 (Sheldrick, 2015a)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+28.7670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C17(H17), C19(H19), C25(H25), C27(H27), C29(H29), C35(H35),
 C37(H37), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C18(H18A,
 H18B), C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B),
  C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.59515(2) 0.58912(2) 0.50199(2) 0.02211(6) Uani 1 1 d . . . . .
N1 N 0.51952(4) 0.61038(4) 0.61100(10) 0.0278(3) Uani 1 1 d . . . . .
N2 N 0.58016(4) 0.50196(4) 0.49053(10) 0.0267(3) Uani 1 1 d . . . . .
N3 N 0.64046(4) 0.60717(4) 0.31357(9) 0.0233(2) Uani 1 1 d . . . . .
N4 N 0.52236(4) 0.60182(4) 0.45625(10) 0.0264(3) Uani 1 1 d . . . . .
N5 N 0.54812(4) 0.54012(4) 0.39601(10) 0.0257(3) Uani 1 1 d . . . . .
N6 N 0.57767(4) 0.59894(4) 0.32314(9) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.61207(5) 0.64048(5) 0.54495(13) 0.0344(4) Uani 1 1 d . . . . .
H1A H 0.638294 0.638647 0.571605 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.594248 0.650063 0.594154 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.612144 0.658410 0.490579 0.052 Uiso 1 1 calc GR . . . .
C2 C 0.54354(4) 0.59905(4) 0.53941(11) 0.0254(3) Uani 1 1 d . . . . .
C3 C 0.57674(4) 0.53935(4) 0.46236(11) 0.0239(3) Uani 1 1 d . . . . .
C4 C 0.61162(4) 0.59722(4) 0.37510(11) 0.0231(3) Uani 1 1 d . . . . .
C5 C 0.48344(5) 0.62081(5) 0.57361(13) 0.0326(3) Uani 1 1 d . . . . .
H5 H 0.461740 0.630127 0.608600 0.039 Uiso 1 1 calc R . . . .
C6 C 0.55206(5) 0.47948(5) 0.44440(13) 0.0330(3) Uani 1 1 d . . . . .
H6 H 0.547903 0.452431 0.452178 0.040 Uiso 1 1 calc R . . . .
C7 C 0.62477(5) 0.61551(5) 0.22378(12) 0.0284(3) Uani 1 1 d . . . . .
H7 H 0.638724 0.623384 0.168511 0.034 Uiso 1 1 calc R . . . .
C8 C 0.48532(5) 0.61514(5) 0.47867(13) 0.0311(3) Uani 1 1 d . . . . .
H8 H 0.464875 0.619471 0.434385 0.037 Uiso 1 1 calc R . . . .
C9 C 0.53207(5) 0.50353(5) 0.38689(12) 0.0311(3) Uani 1 1 d . . . . .
H9 H 0.510786 0.496637 0.347227 0.037 Uiso 1 1 calc R . . . .
C10 C 0.58628(5) 0.61032(5) 0.23026(12) 0.0287(3) Uani 1 1 d . . . . .
H10 H 0.568075 0.613836 0.180008 0.034 Uiso 1 1 calc R . . . .
C11 C 0.52805(5) 0.61072(5) 0.71511(12) 0.0271(3) Uani 1 1 d . . . . .
C12 C 0.49623(5) 0.58819(6) 0.76814(13) 0.0360(4) Uani 1 1 d . . . . .
H12A H 0.470626 0.599907 0.754342 0.043 Uiso 1 1 calc R . . . .
H12B H 0.495817 0.560972 0.745653 0.043 Uiso 1 1 calc R . . . .
C13 C 0.52839(6) 0.65284(5) 0.74972(13) 0.0366(4) Uani 1 1 d . . . . .
H13A H 0.503138 0.665216 0.735417 0.044 Uiso 1 1 calc R . . . .
H13B H 0.548930 0.667481 0.715921 0.044 Uiso 1 1 calc R . . . .
C14 C 0.56699(5) 0.59134(5) 0.73673(12) 0.0308(3) Uani 1 1 d . . . . .
H14A H 0.588015 0.605033 0.702341 0.037 Uiso 1 1 calc R . . . .
H14B H 0.566510 0.564075 0.714548 0.037 Uiso 1 1 calc R . . . .
C15 C 0.50392(5) 0.58920(6) 0.87609(13) 0.0395(4) Uani 1 1 d . . . . .
H15 H 0.482935 0.574706 0.910150 0.047 Uiso 1 1 calc R . . . .
C16 C 0.50423(6) 0.63143(7) 0.91006(15) 0.0454(5) Uani 1 1 d . . . . .
H16A H 0.478716 0.643512 0.897176 0.054 Uiso 1 1 calc R . . . .
H16B H 0.508961 0.632348 0.979857 0.054 Uiso 1 1 calc R . . . .
C17 C 0.53592(6) 0.65380(6) 0.85794(14) 0.0413(4) Uani 1 1 d . . . . .
H17 H 0.536219 0.681293 0.880684 0.050 Uiso 1 1 calc R . . . .
C18 C 0.57519(6) 0.63489(6) 0.87832(14) 0.0398(4) Uani 1 1 d . . . . .
H18A H 0.595905 0.649179 0.844223 0.048 Uiso 1 1 calc R . . . .
H18B H 0.580759 0.636055 0.947720 0.048 Uiso 1 1 calc R . . . .
C19 C 0.57470(5) 0.59261(5) 0.84527(13) 0.0341(4) Uani 1 1 d . . . . .
H19 H 0.600433 0.580458 0.859068 0.041 Uiso 1 1 calc R . . . .
C20 C 0.54312(6) 0.57040(6) 0.89789(14) 0.0389(4) Uani 1 1 d . . . . .
H20A H 0.548117 0.571031 0.967592 0.047 Uiso 1 1 calc R . . . .
H20B H 0.542968 0.542990 0.876849 0.047 Uiso 1 1 calc R . . . .
C21 C 0.60794(5) 0.48745(4) 0.56228(11) 0.0251(3) Uani 1 1 d . . . . .
C22 C 0.63036(6) 0.45252(5) 0.52236(13) 0.0336(4) Uani 1 1 d . . . . .
H22A H 0.644164 0.460115 0.463178 0.040 Uiso 1 1 calc R . . . .
H22B H 0.612030 0.431390 0.506355 0.040 Uiso 1 1 calc R . . . .
C23 C 0.58643(5) 0.47516(5) 0.65365(12) 0.0305(3) Uani 1 1 d . . . . .
H23A H 0.571736 0.497474 0.679588 0.037 Uiso 1 1 calc R . . . .
H23B H 0.567761 0.454229 0.638514 0.037 Uiso 1 1 calc R . . . .
C24 C 0.63716(5) 0.51950(4) 0.58644(12) 0.0270(3) Uani 1 1 d . . . . .
H24A H 0.651228 0.527289 0.527791 0.032 Uiso 1 1 calc R . . . .
H24B H 0.623205 0.542489 0.611233 0.032 Uiso 1 1 calc R . . . .
C25 C 0.65973(6) 0.43821(5) 0.59739(14) 0.0380(4) Uani 1 1 d . . . . .
H25 H 0.674220 0.415429 0.571290 0.046 Uiso 1 1 calc R . . . .
C26 C 0.63786(6) 0.42600(5) 0.68820(15) 0.0402(4) Uani 1 1 d . . . . .
H26A H 0.619531 0.404783 0.672967 0.048 Uiso 1 1 calc R . . . .
H26B H 0.656493 0.416344 0.736533 0.048 Uiso 1 1 calc R . . . .
C27 C 0.61561(5) 0.46081(5) 0.72839(12) 0.0340(4) Uani 1 1 d . . . . .
H27 H 0.601508 0.452900 0.787756 0.041 Uiso 1 1 calc R . . . .
C28 C 0.64431(5) 0.49339(5) 0.75204(12) 0.0335(3) Uani 1 1 d . . . . .
H28A H 0.630130 0.516016 0.778076 0.040 Uiso 1 1 calc R . . . .
H28B H 0.662931 0.484380 0.801130 0.040 Uiso 1 1 calc R . . . .
C29 C 0.66617(5) 0.50522(5) 0.66152(12) 0.0303(3) Uani 1 1 d . . . . .
H29 H 0.684822 0.526513 0.677070 0.036 Uiso 1 1 calc R . . . .
C30 C 0.68833(5) 0.47057(6) 0.62149(14) 0.0374(4) Uani 1 1 d . . . . .
H30A H 0.707352 0.461236 0.669268 0.045 Uiso 1 1 calc R . . . .
H30B H 0.702649 0.478378 0.563219 0.045 Uiso 1 1 calc R . . . .
C31 C 0.68217(4) 0.61047(4) 0.33916(11) 0.0222(3) Uani 1 1 d . . . . .
C32 C 0.70764(5) 0.60325(6) 0.25138(12) 0.0347(4) Uani 1 1 d . . . . .
H32A H 0.701044 0.622148 0.200623 0.042 Uiso 1 1 calc R . . . .
H32B H 0.702733 0.576853 0.226260 0.042 Uiso 1 1 calc R . . . .
C33 C 0.69268(5) 0.58075(5) 0.41617(13) 0.0304(3) Uani 1 1 d . . . . .
H33A H 0.687719 0.554236 0.391941 0.037 Uiso 1 1 calc R . . . .
H33B H 0.676303 0.584915 0.473406 0.037 Uiso 1 1 calc R . . . .
C34 C 0.69054(5) 0.65113(5) 0.37755(15) 0.0350(4) Uani 1 1 d . . . . .
H34A H 0.674150 0.656193 0.434327 0.042 Uiso 1 1 calc R . . . .
H34B H 0.684062 0.670640 0.328124 0.042 Uiso 1 1 calc R . . . .
C35 C 0.75063(5) 0.60735(6) 0.27825(13) 0.0388(4) Uani 1 1 d . . . . .
H35 H 0.767020 0.602740 0.220359 0.047 Uiso 1 1 calc R . . . .
C36 C 0.76071(5) 0.57758(7) 0.35482(16) 0.0436(4) Uani 1 1 d . . . . .
H36A H 0.788512 0.579690 0.371692 0.052 Uiso 1 1 calc R . . . .
H36B H 0.755884 0.551097 0.330208 0.052 Uiso 1 1 calc R . . . .
C37 C 0.73579(5) 0.58487(6) 0.44348(14) 0.0389(4) Uani 1 1 d . . . . .
H37 H 0.742393 0.565363 0.493828 0.047 Uiso 1 1 calc R . . . .
C38 C 0.74354(6) 0.62516(7) 0.48125(14) 0.0471(5) Uani 1 1 d . . . . .
H38A H 0.771204 0.627617 0.499181 0.056 Uiso 1 1 calc R . . . .
H38B H 0.727644 0.629849 0.539069 0.056 Uiso 1 1 calc R . . . .
C39 C 0.73359(6) 0.65486(6) 0.40507(16) 0.0436(5) Uani 1 1 d . . . . .
H39 H 0.738624 0.681513 0.430368 0.052 Uiso 1 1 calc R . . . .
C40 C 0.75834(5) 0.64802(7) 0.31667(16) 0.0457(5) Uani 1 1 d . . . . .
H40A H 0.786120 0.650769 0.333174 0.055 Uiso 1 1 calc R . . . .
H40B H 0.751952 0.667506 0.267122 0.055 Uiso 1 1 calc R . . . .
C41 C 0.50688(4) 0.58457(5) 0.27385(12) 0.0282(3) Uani 1 1 d . . . . .
C42 C 0.50254(5) 0.55506(6) 0.20647(12) 0.0330(3) Uani 1 1 d . . . . .
H42 H 0.516267 0.531447 0.215384 0.040 Uiso 1 1 calc R . . . .
C43 C 0.47886(6) 0.55903(7) 0.12691(13) 0.0412(4) Uani 1 1 d . . . . .
H43 H 0.476494 0.538318 0.082507 0.049 Uiso 1 1 calc R . . . .
C44 C 0.45878(5) 0.59305(7) 0.11236(14) 0.0457(5) Uani 1 1 d . . . . .
H44 H 0.442236 0.595719 0.058436 0.055 Uiso 1 1 calc R . . . .
C45 C 0.46279(6) 0.62321(7) 0.17633(15) 0.0448(5) Uani 1 1 d . . . . .
H45 H 0.449327 0.646888 0.166087 0.054 Uiso 1 1 calc R . . . .
C46 C 0.48650(5) 0.61888(6) 0.25556(13) 0.0364(4) Uani 1 1 d . . . . .
H46 H 0.489013 0.639924 0.298988 0.044 Uiso 1 1 calc R . . . .
B1 B 0.53734(5) 0.58186(5) 0.36080(13) 0.0259(3) Uani 1 1 d . . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C1 1.9589(17) . ?
Ni1 C2 1.8862(15) . ?
Ni1 C3 1.9118(15) . ?
Ni1 C4 1.8838(15) . ?
N1 C2 1.356(2) . ?
N1 C5 1.397(2) . ?
N1 C11 1.485(2) . ?
N2 C3 1.3532(19) . ?
N2 C6 1.398(2) . ?
N2 C21 1.475(2) . ?
N3 C4 1.3590(19) . ?
N3 C7 1.397(2) . ?
N3 C31 1.4865(18) . ?
N4 C2 1.376(2) . ?
N4 C8 1.393(2) . ?
N4 B1 1.588(2) . ?
N5 C3 1.3548(19) . ?
N5 C9 1.384(2) . ?
N5 B1 1.566(2) . ?
N6 C4 1.3790(19) . ?
N6 C10 1.389(2) . ?
N6 B1 1.599(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C8 1.343(3) . ?
C6 H6 0.9500 . ?
C6 C9 1.345(2) . ?
C7 H7 0.9500 . ?
C7 C10 1.342(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.535(2) . ?
C11 C13 1.531(2) . ?
C11 C14 1.530(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C15 1.533(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C17 1.536(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C19 1.541(2) . ?
C15 H15 1.0000 . ?
C15 C16 1.532(3) . ?
C15 C20 1.530(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.523(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.530(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.530(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.521(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.536(2) . ?
C21 C23 1.537(2) . ?
C21 C24 1.533(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C25 1.539(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C27 1.533(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C29 1.531(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.536(3) . ?
C25 C30 1.527(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.531(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.533(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.529(2) . ?
C29 H29 1.0000 . ?
C29 C30 1.524(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.530(2) . ?
C31 C33 1.530(2) . ?
C31 C34 1.529(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C35 1.536(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C37 1.541(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C39 1.539(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.523(3) . ?
C35 C40 1.525(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.529(3) . ?
C37 H37 1.0000 . ?
C37 C38 1.510(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.517(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.520(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.395(2) . ?
C41 C46 1.400(2) . ?
C41 B1 1.609(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(3) . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ni1 C1 91.83(7) . . ?
C2 Ni1 C3 85.99(7) . . ?
C3 Ni1 C1 177.80(7) . . ?
C4 Ni1 C1 93.73(7) . . ?
C4 Ni1 C2 121.25(7) . . ?
C4 Ni1 C3 87.71(6) . . ?
C2 N1 C5 109.98(14) . . ?
C2 N1 C11 127.22(13) . . ?
C5 N1 C11 122.76(13) . . ?
C3 N2 C6 109.48(13) . . ?
C3 N2 C21 125.29(13) . . ?
C6 N2 C21 125.16(13) . . ?
C4 N3 C7 109.72(13) . . ?
C4 N3 C31 125.10(13) . . ?
C7 N3 C31 125.12(12) . . ?
C2 N4 C8 108.62(14) . . ?
C2 N4 B1 120.48(12) . . ?
C8 N4 B1 129.07(14) . . ?
C3 N5 C9 109.68(13) . . ?
C3 N5 B1 113.96(12) . . ?
C9 N5 B1 135.57(13) . . ?
C4 N6 C10 108.86(13) . . ?
C4 N6 B1 123.29(13) . . ?
C10 N6 B1 126.72(13) . . ?
Ni1 C1 H1A 109.5 . . ?
Ni1 C1 H1B 109.5 . . ?
Ni1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 Ni1 146.39(13) . . ?
N1 C2 N4 106.24(13) . . ?
N4 C2 Ni1 106.19(11) . . ?
N2 C3 Ni1 137.90(12) . . ?
N2 C3 N5 106.34(13) . . ?
N5 C3 Ni1 115.01(11) . . ?
N3 C4 Ni1 148.68(12) . . ?
N3 C4 N6 106.08(13) . . ?
N6 C4 Ni1 104.28(10) . . ?
N1 C5 H5 126.6 . . ?
C8 C5 N1 106.83(15) . . ?
C8 C5 H5 126.6 . . ?
N2 C6 H6 126.6 . . ?
C9 C6 N2 106.81(14) . . ?
C9 C6 H6 126.6 . . ?
N3 C7 H7 126.4 . . ?
C10 C7 N3 107.15(14) . . ?
C10 C7 H7 126.4 . . ?
N4 C8 H8 125.8 . . ?
C5 C8 N4 108.33(15) . . ?
C5 C8 H8 125.8 . . ?
N5 C9 H9 126.2 . . ?
C6 C9 N5 107.57(14) . . ?
C6 C9 H9 126.2 . . ?
N6 C10 H10 125.9 . . ?
C7 C10 N6 108.20(14) . . ?
C7 C10 H10 125.9 . . ?
N1 C11 C12 109.15(13) . . ?
N1 C11 C13 108.60(14) . . ?
N1 C11 C14 111.34(13) . . ?
C13 C11 C12 109.44(14) . . ?
C14 C11 C12 108.09(14) . . ?
C14 C11 C13 110.20(14) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C15 C12 C11 109.92(15) . . ?
C15 C12 H12A 109.7 . . ?
C15 C12 H12B 109.7 . . ?
C11 C13 H13A 109.8 . . ?
C11 C13 H13B 109.8 . . ?
C11 C13 C17 109.47(15) . . ?
H13A C13 H13B 108.2 . . ?
C17 C13 H13A 109.8 . . ?
C17 C13 H13B 109.8 . . ?
C11 C14 H14A 109.8 . . ?
C11 C14 H14B 109.8 . . ?
C11 C14 C19 109.49(13) . . ?
H14A C14 H14B 108.2 . . ?
C19 C14 H14A 109.8 . . ?
C19 C14 H14B 109.8 . . ?
C12 C15 H15 109.4 . . ?
C16 C15 C12 109.16(17) . . ?
C16 C15 H15 109.4 . . ?
C20 C15 C12 109.83(16) . . ?
C20 C15 H15 109.4 . . ?
C20 C15 C16 109.55(16) . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 C15 109.77(15) . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C13 C17 H17 109.6 . . ?
C16 C17 C13 109.83(17) . . ?
C16 C17 H17 109.6 . . ?
C16 C17 C18 109.28(17) . . ?
C18 C17 C13 108.90(16) . . ?
C18 C17 H17 109.6 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 C17 109.88(15) . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C14 C19 H19 109.3 . . ?
C18 C19 C14 109.05(15) . . ?
C18 C19 H19 109.3 . . ?
C20 C19 C14 109.78(15) . . ?
C20 C19 C18 109.98(15) . . ?
C20 C19 H19 109.3 . . ?
C15 C20 H20A 109.9 . . ?
C15 C20 H20B 109.9 . . ?
C19 C20 C15 108.85(15) . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N2 C21 C22 110.22(13) . . ?
N2 C21 C23 110.20(13) . . ?
N2 C21 C24 109.42(12) . . ?
C22 C21 C23 109.18(13) . . ?
C24 C21 C22 108.35(14) . . ?
C24 C21 C23 109.43(13) . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C21 C22 C25 109.55(14) . . ?
H22A C22 H22B 108.2 . . ?
C25 C22 H22A 109.8 . . ?
C25 C22 H22B 109.8 . . ?
C21 C23 H23A 109.7 . . ?
C21 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C27 C23 C21 109.81(14) . . ?
C27 C23 H23A 109.7 . . ?
C27 C23 H23B 109.7 . . ?
C21 C24 H24A 109.6 . . ?
C21 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C29 C24 C21 110.41(13) . . ?
C29 C24 H24A 109.6 . . ?
C29 C24 H24B 109.6 . . ?
C22 C25 H25 109.4 . . ?
C26 C25 C22 109.18(16) . . ?
C26 C25 H25 109.4 . . ?
C30 C25 C22 109.94(15) . . ?
C30 C25 H25 109.4 . . ?
C30 C25 C26 109.57(16) . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C25 109.54(14) . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C23 C27 H27 109.5 . . ?
C23 C27 C28 109.51(14) . . ?
C26 C27 C23 109.38(15) . . ?
C26 C27 H27 109.5 . . ?
C26 C27 C28 109.28(16) . . ?
C28 C27 H27 109.5 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 C27 109.58(14) . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C24 C29 H29 109.4 . . ?
C28 C29 C24 109.34(14) . . ?
C28 C29 H29 109.4 . . ?
C30 C29 C24 109.13(14) . . ?
C30 C29 C28 110.01(14) . . ?
C30 C29 H29 109.4 . . ?
C25 C30 H30A 109.8 . . ?
C25 C30 H30B 109.8 . . ?
C29 C30 C25 109.27(15) . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
N3 C31 C32 110.47(12) . . ?
N3 C31 C33 110.33(12) . . ?
N3 C31 C34 109.72(12) . . ?
C32 C31 C33 108.65(13) . . ?
C34 C31 C32 108.83(14) . . ?
C34 C31 C33 108.81(14) . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C31 C32 C35 110.04(14) . . ?
H32A C32 H32B 108.2 . . ?
C35 C32 H32A 109.7 . . ?
C35 C32 H32B 109.7 . . ?
C31 C33 H33A 109.7 . . ?
C31 C33 H33B 109.7 . . ?
C31 C33 C37 109.95(13) . . ?
H33A C33 H33B 108.2 . . ?
C37 C33 H33A 109.7 . . ?
C37 C33 H33B 109.7 . . ?
C31 C34 H34A 109.6 . . ?
C31 C34 H34B 109.6 . . ?
C31 C34 C39 110.27(14) . . ?
H34A C34 H34B 108.1 . . ?
C39 C34 H34A 109.6 . . ?
C39 C34 H34B 109.6 . . ?
C32 C35 H35 109.4 . . ?
C36 C35 C32 109.27(16) . . ?
C36 C35 H35 109.4 . . ?
C36 C35 C40 109.40(17) . . ?
C40 C35 C32 109.82(16) . . ?
C40 C35 H35 109.4 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C35 C36 C37 109.32(15) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C33 C37 H37 109.4 . . ?
C36 C37 C33 109.03(16) . . ?
C36 C37 H37 109.4 . . ?
C38 C37 C33 110.01(16) . . ?
C38 C37 C36 109.59(16) . . ?
C38 C37 H37 109.4 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C37 C38 C39 109.60(16) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C34 C39 H39 109.4 . . ?
C38 C39 C34 109.71(16) . . ?
C38 C39 H39 109.4 . . ?
C38 C39 C40 109.83(18) . . ?
C40 C39 C34 108.98(17) . . ?
C40 C39 H39 109.4 . . ?
C35 C40 H40A 109.8 . . ?
C35 C40 H40B 109.8 . . ?
C39 C40 C35 109.35(15) . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C42 C41 C46 116.07(16) . . ?
C42 C41 B1 122.53(15) . . ?
C46 C41 B1 120.99(16) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.20(18) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.92(19) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.75(18) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.79(19) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 H46 118.9 . . ?
C45 C46 C41 122.25(19) . . ?
C45 C46 H46 118.9 . . ?
N4 B1 N6 113.57(13) . . ?
N4 B1 C41 113.42(13) . . ?
N5 B1 N4 102.21(12) . . ?
N5 B1 N6 103.63(12) . . ?
N5 B1 C41 116.48(13) . . ?
N6 B1 C41 107.29(13) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 -0.066 442.5 98.7 ?
2 0.000 0.750 -0.283 442.5 98.7 ?
3 0.500 0.250 -0.438 442.5 98.7 ?
4 0.500 0.750 -0.045 442.5 98.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
