# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_xn_5_61
_database_code_depnum_ccdc_archive 'CCDC 1917928'
loop_
_audit_author_name
_audit_author_address
'Qianyi Zhao'
;Henan Normal University
China
;
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
_audit_creation_date             2019-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H40 B2 N8 Ni'
_chemical_formula_sum            'C28 H40 B2 N8 Ni'
_chemical_formula_weight         569.01
_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                   7.5258(2)
_cell_length_b                   9.3230(3)
_cell_length_c                   10.6602(4)
_cell_angle_alpha                89.771(2)
_cell_angle_beta                 80.615(2)
_cell_angle_gamma                66.6289(18)
_cell_volume                     675.87(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7750
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      36.47
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38704
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.465
_diffrn_reflns_theta_min         2.973
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5561
_reflns_number_total             6616
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         6616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.052
_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)+(0.0385P)²+0.1554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.00835(5) Uani 1 2 d S T P . .
N1 N 0.34592(12) 0.61676(9) 0.65209(8) 0.01001(14) Uani 1 1 d . . . . .
N2 N 0.26787(12) 0.55154(9) 0.74790(8) 0.00969(13) Uani 1 1 d . . . . .
N3 N 0.33653(12) 0.38935(10) 0.50249(8) 0.01026(14) Uani 1 1 d . . . . .
N4 N 0.25637(12) 0.34662(9) 0.61241(8) 0.01013(14) Uani 1 1 d . . . . .
C1 C 0.56818(14) 0.27284(11) 0.71947(9) 0.01143(16) Uani 1 1 d . . . . .
H1 H 0.628954 0.309154 0.642204 0.014 Uiso 1 1 calc R . . . .
C2 C 0.64369(15) 0.31086(13) 0.83529(10) 0.01487(18) Uani 1 1 d . . . . .
H2A H 0.786326 0.245339 0.825554 0.018 Uiso 1 1 calc R . . . .
H2B H 0.626960 0.421664 0.834755 0.018 Uiso 1 1 calc R . . . .
C3 C 0.54230(16) 0.28522(13) 0.96548(10) 0.01588(18) Uani 1 1 d . . . . .
H3A H 0.599183 0.172080 0.979608 0.019 Uiso 1 1 calc R . . . .
H3B H 0.572110 0.340808 1.032709 0.019 Uiso 1 1 calc R . . . .
C4 C 0.31804(15) 0.34119(13) 0.98032(10) 0.01463(18) Uani 1 1 d . . . . .
H4A H 0.257835 0.455889 1.000289 0.018 Uiso 1 1 calc R . . . .
H4B H 0.272247 0.292503 1.054348 0.018 Uiso 1 1 calc R . . . .
C5 C 0.24048(15) 0.30506(11) 0.86346(9) 0.01212(16) Uani 1 1 d . . . . .
H5 H 0.094014 0.361241 0.878516 0.015 Uiso 1 1 calc R . . . .
C6 C 0.29508(17) 0.12751(13) 0.84381(11) 0.01736(19) Uani 1 1 d . . . . .
H6A H 0.251445 0.090056 0.925307 0.021 Uiso 1 1 calc R . . . .
H6B H 0.220834 0.111219 0.780606 0.021 Uiso 1 1 calc R . . . .
C7 C 0.51497(18) 0.02625(12) 0.79854(11) 0.0192(2) Uani 1 1 d . . . . .
H7A H 0.529582 -0.077559 0.765272 0.023 Uiso 1 1 calc R . . . .
H7B H 0.583063 0.009756 0.872710 0.023 Uiso 1 1 calc R . . . .
C8 C 0.61646(17) 0.09728(12) 0.69466(11) 0.01672(19) Uani 1 1 d . . . . .
H8A H 0.578451 0.082526 0.612584 0.020 Uiso 1 1 calc R . . . .
H8B H 0.760498 0.038317 0.685604 0.020 Uiso 1 1 calc R . . . .
C9 C 0.26154(15) 0.77321(11) 0.67665(10) 0.01211(16) Uani 1 1 d . . . . .
H9 H 0.290369 0.847079 0.624875 0.015 Uiso 1 1 calc R . . . .
C10 C 0.12579(15) 0.80997(12) 0.78941(10) 0.01363(17) Uani 1 1 d . . . . .
H10 H 0.045138 0.911030 0.829328 0.016 Uiso 1 1 calc R . . . .
C11 C 0.13394(14) 0.66690(12) 0.83076(9) 0.01234(16) Uani 1 1 d . . . . .
H11 H 0.057094 0.652455 0.905802 0.015 Uiso 1 1 calc R . . . .
C12 C 0.25436(15) 0.36016(11) 0.40824(9) 0.01243(16) Uani 1 1 d . . . . .
H12 H 0.283952 0.379521 0.321398 0.015 Uiso 1 1 calc R . . . .
C13 C 0.11981(15) 0.29752(12) 0.45644(10) 0.01417(17) Uani 1 1 d . . . . .
H13 H 0.041895 0.265416 0.410875 0.017 Uiso 1 1 calc R . . . .
C14 C 0.12451(15) 0.29227(12) 0.58579(10) 0.01323(17) Uani 1 1 d . . . . .
H14 H 0.046911 0.256018 0.646234 0.016 Uiso 1 1 calc R . . . .
B1 B 0.33134(16) 0.36788(12) 0.73821(10) 0.01015(17) 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 N1 1.8862(8) . ?
Ni1 N1 1.8862(8) 2_666 ?
Ni1 N3 1.8906(8) 2_666 ?
Ni1 N3 1.8906(8) . ?
N1 N2 1.3567(11) . ?
N1 C9 1.3466(12) . ?
N2 C11 1.3454(12) . ?
N2 B1 1.5834(13) . ?
N3 N4 1.3609(11) . ?
N3 C12 1.3433(13) . ?
N4 C14 1.3469(13) . ?
N4 B1 1.5791(14) . ?
C1 H1 1.0000 . ?
C1 C2 1.5379(14) . ?
C1 C8 1.5431(14) . ?
C1 B1 1.6230(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5369(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5364(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5500(15) . ?
C5 H5 1.0000 . ?
C5 C6 1.5453(14) . ?
C5 B1 1.6147(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5383(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5387(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3896(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.3843(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.3883(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.3854(15) . ?
C14 H14 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
N1 Ni1 N1 180.0 . 2_666 ?
N1 Ni1 N3 89.25(4) 2_666 . ?
N1 Ni1 N3 89.25(4) . 2_666 ?
N1 Ni1 N3 90.75(4) . . ?
N1 Ni1 N3 90.75(4) 2_666 2_666 ?
N3 Ni1 N3 180.0 2_666 . ?
N2 N1 Ni1 121.93(6) . . ?
C9 N1 Ni1 128.95(7) . . ?
C9 N1 N2 107.81(8) . . ?
N1 N2 B1 118.39(7) . . ?
C11 N2 N1 108.61(8) . . ?
C11 N2 B1 132.77(8) . . ?
N4 N3 Ni1 122.52(6) . . ?
C12 N3 Ni1 129.16(7) . . ?
C12 N3 N4 107.57(8) . . ?
N3 N4 B1 117.43(8) . . ?
C14 N4 N3 108.53(8) . . ?
C14 N4 B1 134.03(8) . . ?
C2 C1 H1 108.2 . . ?
C2 C1 C8 114.33(8) . . ?
C2 C1 B1 109.63(8) . . ?
C8 C1 H1 108.2 . . ?
C8 C1 B1 108.13(8) . . ?
B1 C1 H1 108.2 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115.29(9) . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.68(8) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C3 C4 C5 115.95(9) . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C4 C5 H5 108.8 . . ?
C4 C5 B1 109.30(8) . . ?
C6 C5 C4 110.84(8) . . ?
C6 C5 H5 108.8 . . ?
C6 C5 B1 110.32(8) . . ?
B1 C5 H5 108.8 . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 C5 115.37(9) . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C6 C7 C8 114.08(9) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C1 C8 H8A 108.5 . . ?
C1 C8 H8B 108.5 . . ?
C7 C8 C1 115.07(9) . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
N1 C9 H9 125.2 . . ?
N1 C9 C10 109.52(9) . . ?
C10 C9 H9 125.2 . . ?
C9 C10 H10 127.6 . . ?
C11 C10 C9 104.81(8) . . ?
C11 C10 H10 127.6 . . ?
N2 C11 C10 109.25(9) . . ?
N2 C11 H11 125.4 . . ?
C10 C11 H11 125.4 . . ?
N3 C12 H12 125.0 . . ?
N3 C12 C13 109.99(9) . . ?
C13 C12 H12 125.0 . . ?
C12 C13 H13 127.7 . . ?
C14 C13 C12 104.59(9) . . ?
C14 C13 H13 127.7 . . ?
N4 C14 C13 109.31(9) . . ?
N4 C14 H14 125.3 . . ?
C13 C14 H14 125.3 . . ?
N2 B1 C1 112.10(8) . . ?
N2 B1 C5 112.98(8) . . ?
N4 B1 N2 100.80(7) . . ?
N4 B1 C1 109.85(8) . . ?
N4 B1 C5 114.94(8) . . ?
C5 B1 C1 106.27(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 N2 C11 -167.23(7) . . . . ?
Ni1 N1 N2 B1 7.99(11) . . . . ?
Ni1 N1 C9 C10 166.39(7) . . . . ?
Ni1 N3 N4 C14 170.54(7) . . . . ?
Ni1 N3 N4 B1 -9.77(11) . . . . ?
Ni1 N3 C12 C13 -170.26(7) . . . . ?
N1 Ni1 N3 N4 -37.03(7) . . . . ?
N1 Ni1 N3 N4 142.97(7) 2_666 . . . ?
N1 Ni1 N3 C12 131.77(9) . . . . ?
N1 Ni1 N3 C12 -48.23(9) 2_666 . . . ?
N1 N2 C11 C10 -0.74(11) . . . . ?
N1 N2 B1 N4 -61.29(10) . . . . ?
N1 N2 B1 C1 55.50(11) . . . . ?
N1 N2 B1 C5 175.54(8) . . . . ?
N1 C9 C10 C11 0.04(12) . . . . ?
N2 N1 C9 C10 -0.48(11) . . . . ?
N3 Ni1 N1 N2 -142.21(8) 2_666 . . . ?
N3 Ni1 N1 N2 37.79(8) . . . . ?
N3 Ni1 N1 C9 52.56(9) 2_666 . . . ?
N3 Ni1 N1 C9 -127.44(9) . . . . ?
N3 N4 C14 C13 0.76(11) . . . . ?
N3 N4 B1 N2 61.83(10) . . . . ?
N3 N4 B1 C1 -56.59(10) . . . . ?
N3 N4 B1 C5 -176.36(8) . . . . ?
N3 C12 C13 C14 0.59(11) . . . . ?
N4 N3 C12 C13 -0.15(11) . . . . ?
C1 C2 C3 C4 -42.01(13) . . . . ?
C2 C1 C8 C7 65.75(12) . . . . ?
C2 C1 B1 N2 61.57(10) . . . . ?
C2 C1 B1 N4 172.77(8) . . . . ?
C2 C1 B1 C5 -62.31(10) . . . . ?
C2 C3 C4 C5 41.46(13) . . . . ?
C3 C4 C5 C6 69.46(11) . . . . ?
C3 C4 C5 B1 -52.34(11) . . . . ?
C4 C5 C6 C7 -69.73(12) . . . . ?
C4 C5 B1 N2 -62.11(10) . . . . ?
C4 C5 B1 N4 -177.05(8) . . . . ?
C4 C5 B1 C1 61.22(10) . . . . ?
C5 C6 C7 C8 -42.20(14) . . . . ?
C6 C5 B1 N2 175.77(8) . . . . ?
C6 C5 B1 N4 60.83(11) . . . . ?
C6 C5 B1 C1 -60.90(10) . . . . ?
C6 C7 C8 C1 45.41(13) . . . . ?
C8 C1 C2 C3 -68.01(12) . . . . ?
C8 C1 B1 N2 -173.18(8) . . . . ?
C8 C1 B1 N4 -61.98(10) . . . . ?
C8 C1 B1 C5 62.94(10) . . . . ?
C9 N1 N2 C11 0.75(11) . . . . ?
C9 N1 N2 B1 175.98(8) . . . . ?
C9 C10 C11 N2 0.43(12) . . . . ?
C11 N2 B1 N4 112.55(11) . . . . ?
C11 N2 B1 C1 -130.67(11) . . . . ?
C11 N2 B1 C5 -10.62(15) . . . . ?
C12 N3 N4 C14 -0.37(11) . . . . ?
C12 N3 N4 B1 179.32(8) . . . . ?
C12 C13 C14 N4 -0.82(11) . . . . ?
C14 N4 B1 N2 -118.56(11) . . . . ?
C14 N4 B1 C1 123.01(11) . . . . ?
C14 N4 B1 C5 3.24(15) . . . . ?
B1 N2 C11 C10 -175.02(9) . . . . ?
B1 N4 C14 C13 -178.87(10) . . . . ?
B1 C1 C2 C3 53.59(11) . . . . ?
B1 C1 C8 C7 -56.66(12) . . . . ?
B1 C5 C6 C7 51.48(12) . . . . ?

_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_gxt170912
_database_code_depnum_ccdc_archive 'CCDC 1917929'
loop_
_audit_author_name
_audit_author_address
'Qianyi Zhao'
;Henan Normal University
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
_audit_creation_date             2017-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H48 B2 N8 Ni'
_chemical_formula_sum            'C32 H48 B2 N8 Ni'
_chemical_formula_weight         625.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 N1 B1 H1 Ni1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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                   7.5038(5)
_cell_length_b                   9.7847(5)
_cell_length_c                   11.3835(6)
_cell_angle_alpha                87.799(4)
_cell_angle_beta                 79.365(5)
_cell_angle_gamma                68.035(6)
_cell_volume                     761.39(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3062
_cell_measurement_temperature    295.2(4)
_cell_measurement_theta_max      71.9660
_cell_measurement_theta_min      4.8640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7107
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.525
_diffrn_reflns_theta_min         3.953
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.2(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0528
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00 104.00   1.00    5.00    --   36.07  77.00 -60.00   95
  2  ω    -31.00  53.00   1.00    5.00    --   36.07 -57.00 -90.00   84
  3  ω      9.00 104.00   1.00    5.00    --   36.07  77.00 -30.00   95
  4  ω     19.00 103.00   1.00    5.00    --   36.07  57.00-120.00   84
  5  ω     23.00  89.00   1.00    5.00    --   36.07-125.00 150.00   66
  6  ω      9.00 104.00   1.00    5.00    --   36.07  77.00-180.00   95
  7  ω     23.00  89.00   1.00    5.00    --   36.07-125.00 -90.00   66
  8  ω     23.00  89.00   1.00    5.00    --   36.07-125.00 -60.00   66
  9  ω     23.00  89.00   1.00    5.00    --   36.07-125.00  60.00   66
 10  ω     17.00 105.00   1.00    5.00    --   36.07  38.00-180.00   88
 11  ω    -35.00  65.00   1.00    5.00    --   36.07 -19.00   0.00  100
 12  ω     23.00  89.00   1.00    5.00    --   36.07-125.00  90.00   66
 13  ω     92.00 178.00   1.00   11.00    --  109.31  45.00 120.00   86
 14  ω     40.00 109.00   1.00   11.00    --  109.31 -95.00  30.00   69
 15  ω     42.00 127.00   1.00   11.00    --  109.31 -61.00 -60.00   85
 16  ω     91.00 176.00   1.00   11.00    --  109.31  61.00 -90.00   85
 17  ω     91.00 176.00   1.00   11.00    --  109.31  61.00   0.00   85
 18  ω     40.00 109.00   1.00   11.00    --  109.31 -95.00 -90.00   69
 19  ω     40.00 109.00   1.00   11.00    --  109.31 -95.00 120.00   69
 20  ω     39.00 116.00   1.00   11.00    --  109.31-111.00-150.00   77
 21  ω     83.00 177.00   1.00   11.00    --  109.31  77.00  30.00   94
 22  ω     38.00 148.00   1.00   11.00    --  109.31 -15.00  90.00  110
 23  ω     42.00 127.00   1.00   11.00    --  109.31 -61.00 120.00   85
 24  ω    100.00 178.00   1.00   11.00    --  109.31 111.00-150.00   78
 25  ω     41.00 127.00   1.00   11.00    --  109.31 -45.00-150.00   86
 26  ω     19.00  88.00   1.00    5.00    --   36.07  57.00  60.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1295668000
_diffrn_orient_matrix_UB_12      0.0804335000
_diffrn_orient_matrix_UB_13      -0.0649205000
_diffrn_orient_matrix_UB_21      0.1359807000
_diffrn_orient_matrix_UB_22      -0.0544002000
_diffrn_orient_matrix_UB_23      0.0922436000
_diffrn_orient_matrix_UB_31      0.1242497000
_diffrn_orient_matrix_UB_32      -0.1393733000
_diffrn_orient_matrix_UB_33      -0.0791120000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2562
_reflns_number_total             2935
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.030
_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)+(0.0595P)²+0.4086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1239
_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:
 C5(H5), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C9(H9), C13(H13), C10(H10)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.03437(17) Uani 1 2 d S T P . .
N2 N 0.2912(3) 0.5282(2) 0.74386(17) 0.0386(4) Uani 1 1 d . . . . .
N3 N 0.3410(3) 0.3841(2) 0.51560(17) 0.0371(4) Uani 1 1 d . . . . .
N1 N 0.3435(3) 0.60137(19) 0.64643(17) 0.0374(4) Uani 1 1 d . . . . .
N4 N 0.2835(3) 0.3317(2) 0.62356(17) 0.0405(4) Uani 1 1 d . . . . .
C15 C 0.2445(4) 0.3550(2) 0.4368(2) 0.0422(5) Uani 1 1 d . . . . .
C11 C 0.2456(4) 0.7480(3) 0.6727(2) 0.0451(6) Uani 1 1 d . . . . .
C14 C 0.1261(4) 0.2846(3) 0.4939(3) 0.0535(7) Uani 1 1 d . . . . .
H14 H 0.045137 0.251395 0.460217 0.064 Uiso 1 1 calc R . . . .
C9 C 0.1633(4) 0.6281(3) 0.8268(2) 0.0497(6) Uani 1 1 d . . . . .
H9 H 0.104555 0.606459 0.900662 0.060 Uiso 1 1 calc R . . . .
C13 C 0.1521(4) 0.2735(3) 0.6101(3) 0.0533(7) Uani 1 1 d . . . . .
H13 H 0.088609 0.232107 0.670432 0.064 Uiso 1 1 calc R . . . .
C10 C 0.1330(4) 0.7662(3) 0.7857(3) 0.0541(7) Uani 1 1 d . . . . .
H10 H 0.052472 0.854980 0.825818 0.065 Uiso 1 1 calc R . . . .
C5 C 0.2560(4) 0.2936(3) 0.8603(2) 0.0502(6) Uani 1 1 d . . . . .
H5 H 0.113765 0.343676 0.870488 0.060 Uiso 1 1 calc R . . . .
C1 C 0.5886(4) 0.2665(3) 0.7325(2) 0.0521(6) Uani 1 1 d . . . . .
H1 H 0.658216 0.298271 0.662026 0.062 Uiso 1 1 calc R . . . .
C4 C 0.3242(5) 0.3262(4) 0.9729(2) 0.0586(7) Uani 1 1 d . . . . .
H4A H 0.266077 0.431639 0.990258 0.070 Uiso 1 1 calc R . . . .
H4B H 0.273562 0.278798 1.040079 0.070 Uiso 1 1 calc R . . . .
C12 C 0.2581(5) 0.8644(3) 0.5898(3) 0.0582(7) Uani 1 1 d . . . . .
H12A H 0.377933 0.878628 0.589619 0.087 Uiso 1 1 calc GR . . . .
H12B H 0.149368 0.954653 0.614921 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.255013 0.835910 0.510620 0.087 Uiso 1 1 calc GR . . . .
C16 C 0.2614(4) 0.3979(3) 0.3099(2) 0.0551(7) Uani 1 1 d . . . . .
H16A H 0.249643 0.498979 0.305525 0.083 Uiso 1 1 calc GR . . . .
H16B H 0.159333 0.386178 0.276428 0.083 Uiso 1 1 calc GR . . . .
H16C H 0.386232 0.336124 0.265674 0.083 Uiso 1 1 calc GR . . . .
C2 C 0.6509(5) 0.3034(5) 0.8459(3) 0.0734(10) Uani 1 1 d . . . . .
H2A H 0.788874 0.245239 0.841639 0.088 Uiso 1 1 calc R . . . .
H2B H 0.635470 0.406316 0.844508 0.088 Uiso 1 1 calc R . . . .
C3 C 0.5414(5) 0.2771(5) 0.9647(3) 0.0776(10) Uani 1 1 d . . . . .
H3A H 0.593502 0.172497 0.979749 0.093 Uiso 1 1 calc R . . . .
H3B H 0.566226 0.328322 1.027333 0.093 Uiso 1 1 calc R . . . .
B1 B 0.3575(4) 0.3536(3) 0.7410(2) 0.0403(6) Uani 1 1 d . . . . .
C6 C 0.3089(6) 0.1248(4) 0.8495(3) 0.0708(9) Uani 1 1 d . . . . .
H6A H 0.269752 0.091141 0.927668 0.085 Uiso 1 1 calc R . . . .
H6B H 0.231395 0.107397 0.796580 0.085 Uiso 1 1 calc R . . . .
C7 C 0.5148(7) 0.0334(4) 0.8053(4) 0.0962(13) Uani 1 1 d . . . . .
H7A H 0.519471 -0.056561 0.769591 0.115 Uiso 1 1 calc R . . . .
H7B H 0.579390 0.005643 0.873820 0.115 Uiso 1 1 calc R . . . .
C8 C 0.6316(6) 0.0981(4) 0.7166(3) 0.0889(13) Uani 1 1 d . . . . .
H8A H 0.611148 0.081239 0.637594 0.107 Uiso 1 1 calc R . . . .
H8B H 0.768775 0.044126 0.718703 0.107 Uiso 1 1 calc R . . . .


_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 N3 1.9128(19) 2_666 ?
Ni1 N3 1.9128(19) . ?
Ni1 N1 1.9170(19) 2_666 ?
Ni1 N1 1.9170(19) . ?
N2 N1 1.373(3) . ?
N2 C9 1.343(3) . ?
N2 B1 1.591(3) . ?
N3 N4 1.372(3) . ?
N3 C15 1.350(3) . ?
N1 C11 1.360(3) . ?
N4 C13 1.343(3) . ?
N4 B1 1.589(3) . ?
C15 C14 1.377(4) . ?
C15 C16 1.485(4) . ?
C11 C10 1.380(4) . ?
C11 C12 1.470(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.367(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(4) . ?
C13 H13 0.9300 . ?
C10 H10 0.9300 . ?
C5 H5 0.9800 . ?
C5 C4 1.550(4) . ?
C5 B1 1.631(4) . ?
C5 C6 1.552(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.550(4) . ?
C1 B1 1.607(4) . ?
C1 C8 1.567(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.503(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.513(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.468(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.493(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 N3 180.0 2_666 . ?
N3 Ni1 N1 87.55(8) . . ?
N3 Ni1 N1 87.55(8) 2_666 2_666 ?
N3 Ni1 N1 92.45(8) 2_666 . ?
N3 Ni1 N1 92.45(8) . 2_666 ?
N1 Ni1 N1 180.0 . 2_666 ?
N1 N2 B1 121.51(18) . . ?
C9 N2 N1 108.6(2) . . ?
C9 N2 B1 129.3(2) . . ?
N4 N3 Ni1 121.86(13) . . ?
C15 N3 Ni1 130.36(17) . . ?
C15 N3 N4 107.20(19) . . ?
N2 N1 Ni1 122.22(14) . . ?
C11 N1 Ni1 130.49(18) . . ?
C11 N1 N2 106.83(19) . . ?
N3 N4 B1 122.02(18) . . ?
C13 N4 N3 108.19(19) . . ?
C13 N4 B1 129.6(2) . . ?
N3 C15 C14 109.3(2) . . ?
N3 C15 C16 124.3(2) . . ?
C14 C15 C16 126.3(2) . . ?
N1 C11 C10 108.9(2) . . ?
N1 C11 C12 123.9(2) . . ?
C10 C11 C12 127.1(2) . . ?
C15 C14 H14 127.0 . . ?
C13 C14 C15 105.9(2) . . ?
C13 C14 H14 127.0 . . ?
N2 C9 H9 125.4 . . ?
N2 C9 C10 109.3(2) . . ?
C10 C9 H9 125.4 . . ?
N4 C13 C14 109.4(2) . . ?
N4 C13 H13 125.3 . . ?
C14 C13 H13 125.3 . . ?
C11 C10 H10 126.8 . . ?
C9 C10 C11 106.4(2) . . ?
C9 C10 H10 126.8 . . ?
C4 C5 H5 108.9 . . ?
C4 C5 B1 110.8(2) . . ?
C4 C5 C6 108.2(2) . . ?
B1 C5 H5 108.9 . . ?
C6 C5 H5 108.9 . . ?
C6 C5 B1 111.2(2) . . ?
C2 C1 H1 109.0 . . ?
C2 C1 B1 109.3(2) . . ?
C2 C1 C8 112.9(3) . . ?
B1 C1 H1 109.0 . . ?
C8 C1 H1 109.0 . . ?
C8 C1 B1 107.5(3) . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C3 C4 C5 115.8(3) . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 C1 116.3(3) . . ?
C3 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
C4 C3 C2 114.8(3) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
N2 B1 C5 112.6(2) . . ?
N2 B1 C1 114.1(2) . . ?
N4 B1 N2 99.51(17) . . ?
N4 B1 C5 113.1(2) . . ?
N4 B1 C1 112.7(2) . . ?
C1 B1 C5 105.1(2) . . ?
C5 C6 H6A 108.1 . . ?
C5 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C7 C6 C5 116.9(3) . . ?
C7 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
C6 C7 H7A 107.9 . . ?
C6 C7 H7B 107.9 . . ?
C6 C7 C8 117.8(3) . . ?
H7A C7 H7B 107.2 . . ?
C8 C7 H7A 107.9 . . ?
C8 C7 H7B 107.9 . . ?
C1 C8 H8A 108.0 . . ?
C1 C8 H8B 108.0 . . ?
C7 C8 C1 117.3(3) . . ?
C7 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
H8A C8 H8B 107.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.433
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# 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_gxt-201812-20
_database_code_depnum_ccdc_archive 'CCDC 1917931'
loop_
_audit_author_name
_audit_author_address
'Qianyi Zhao'
;Henan Normal University
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
_audit_creation_date             2018-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 B2 Br4 N8 Ni, C3 H7'
_chemical_formula_sum            'C35 H51 B2 Br4 N8 Ni'
_chemical_formula_weight         983.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 B1 N1 Ni1 Br1 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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                   11.1521(2)
_cell_length_b                   19.2678(3)
_cell_length_c                   18.7249(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.2210(10)
_cell_angle_gamma                90
_cell_volume                     3932.36(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9212
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      71.0640
_cell_measurement_theta_min      4.2470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18596
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.257
_diffrn_reflns_theta_min         4.259
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0528
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  32.00   1.00    6.75    --  -35.37  57.00 -60.00   84
  2  ω   -103.00 -19.00   1.00    6.75    --  -35.37 -57.00  30.00   84
  3  ω   -103.00 -19.00   1.00    6.75    --  -35.37 -57.00 150.00   84
  4  ω      1.00  74.00   1.00    6.75    --   35.37 -99.00 120.00   73
  5  ω     19.00 103.00   1.00    6.75    --   35.37  57.00-120.00   84
  6  ω     23.00  89.00   1.00    6.75    --   35.37-125.00 -30.00   66
  7  ω     40.00 125.00   1.00   27.02    --  106.50 -61.00  90.00   85
  8  ω     37.00 109.00   1.00   27.02    --  106.50 -95.00-120.00   72
  9  ω     89.00 175.00   1.00   27.02    --  106.50  45.00-120.00   86
 10  ω     37.00  86.00   1.00   27.02    --  106.50 -95.00 120.00   49
 11  ω     43.00 100.00   1.00   27.02    --  106.50 -95.00  60.00   57
 12  ω     42.00 108.00   1.00   27.02    --  106.50 -95.00 -30.00   66
 13  ω    112.00 171.00   1.00   27.02    --  106.50  61.00  90.00   59
 14  ω     66.00 118.00   1.00   27.02    --  106.50 178.00   0.00   52
 15  ω     89.00 146.00   1.00   27.02    --  106.50  61.00-150.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0679458000
_diffrn_orient_matrix_UB_12      0.0700513000
_diffrn_orient_matrix_UB_13      -0.0127172000
_diffrn_orient_matrix_UB_21      0.1198754000
_diffrn_orient_matrix_UB_22      0.0358721000
_diffrn_orient_matrix_UB_23      -0.0081438000
_diffrn_orient_matrix_UB_31      -0.0318434000
_diffrn_orient_matrix_UB_32      -0.0143336000
_diffrn_orient_matrix_UB_33      -0.0827306000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6779
_reflns_number_total             7491
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.079
_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)+(0.0414P)²+6.0362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0955
_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:
 C1(H1), C5(H5), C9(H9), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B),
  C16(H16A,H16B), C00U(H00A,H00B), C019(H01D,H01E)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C21(H21), C25(H25), C29(H29)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C01B(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.22639(4) 0.94996(2) 0.34234(2) 0.03430(10) Uani 1 1 d . . . . .
Br2 Br 0.60198(4) 0.66182(2) 0.64952(2) 0.04399(12) Uani 1 1 d . . . . .
Br3 Br 0.91614(4) 0.87948(2) 0.33384(2) 0.03828(11) Uani 1 1 d . . . . .
Br4 Br 0.82679(4) 0.42969(2) 0.35085(2) 0.03935(11) Uani 1 1 d . . . . .
Ni1 Ni 0.49826(5) 0.68103(3) 0.32242(3) 0.01870(12) Uani 1 1 d . . . . .
N1 N 0.3713(2) 0.76082(14) 0.31816(14) 0.0206(5) Uani 1 1 d . . . . .
N2 N 0.2818(2) 0.74453(14) 0.35566(13) 0.0190(5) Uani 1 1 d . . . . .
N3 N 0.5001(2) 0.66624(14) 0.42924(14) 0.0225(5) Uani 1 1 d . . . . .
N4 N 0.3876(2) 0.66273(14) 0.44744(14) 0.0203(5) Uani 1 1 d . . . . .
N5 N 0.6405(2) 0.74052(14) 0.30864(14) 0.0223(5) Uani 1 1 d . . . . .
N6 N 0.6878(2) 0.72493(14) 0.24867(14) 0.0211(5) Uani 1 1 d . . . . .
N7 N 0.5959(2) 0.59318(14) 0.30746(14) 0.0211(5) Uani 1 1 d . . . . .
N8 N 0.6581(2) 0.59867(14) 0.25211(14) 0.0213(5) Uani 1 1 d . . . . .
C1 C 0.2764(3) 0.61226(16) 0.31977(17) 0.0209(6) Uani 1 1 d . . . . .
H1 H 0.355269 0.617585 0.305242 0.025 Uiso 1 1 calc R . . . .
C2 C 0.1729(3) 0.6281(2) 0.25267(18) 0.0289(7) Uani 1 1 d . . . . .
H2A H 0.191114 0.671894 0.231659 0.035 Uiso 1 1 calc R . . . .
H2B H 0.173207 0.592338 0.216277 0.035 Uiso 1 1 calc R . . . .
C3 C 0.0447(4) 0.6324(3) 0.2684(2) 0.0413(9) Uani 1 1 d . . . . .
H3A H 0.013358 0.585570 0.269979 0.050 Uiso 1 1 calc R . . . .
H3B H -0.008166 0.656139 0.227979 0.050 Uiso 1 1 calc R . . . .
C4 C 0.0348(3) 0.6694(2) 0.3394(2) 0.0312(8) Uani 1 1 d . . . . .
H4A H -0.041686 0.655593 0.352132 0.037 Uiso 1 1 calc R . . . .
H4B H 0.030207 0.718975 0.330129 0.037 Uiso 1 1 calc R . . . .
C5 C 0.1407(3) 0.65582(18) 0.40650(18) 0.0255(7) Uani 1 1 d . . . . .
H5 H 0.133513 0.688769 0.445236 0.031 Uiso 1 1 calc R . . . .
C6 C 0.1336(4) 0.5815(2) 0.4356(2) 0.0347(8) Uani 1 1 d . . . . .
H6A H 0.191650 0.577459 0.482012 0.042 Uiso 1 1 calc R . . . .
H6B H 0.052189 0.574297 0.444928 0.042 Uiso 1 1 calc R . . . .
C7 C 0.1596(4) 0.5246(2) 0.3858(2) 0.0373(9) Uani 1 1 d . . . . .
H7A H 0.087726 0.518288 0.346888 0.045 Uiso 1 1 calc R . . . .
H7B H 0.173127 0.481657 0.413336 0.045 Uiso 1 1 calc R . . . .
C8 C 0.2711(3) 0.53854(18) 0.3516(2) 0.0301(7) Uani 1 1 d . . . . .
H8A H 0.270599 0.505018 0.312920 0.036 Uiso 1 1 calc R . . . .
H8B H 0.345142 0.530917 0.388584 0.036 Uiso 1 1 calc R . . . .
C9 C 0.4820(3) 0.67198(18) 0.17197(17) 0.0237(7) Uani 1 1 d . . . . .
H9 H 0.447630 0.679437 0.215403 0.028 Uiso 1 1 calc R . . . .
C10 C 0.4545(4) 0.7372(2) 0.1234(2) 0.0368(9) Uani 1 1 d . . . . .
H10A H 0.366489 0.740418 0.105423 0.044 Uiso 1 1 calc R . . . .
H10B H 0.479833 0.777771 0.153603 0.044 Uiso 1 1 calc R . . . .
C11 C 0.5168(4) 0.7396(2) 0.0579(2) 0.0413(10) Uani 1 1 d . . . . .
H11A H 0.473245 0.709018 0.020030 0.050 Uiso 1 1 calc R . . . .
H11B H 0.510848 0.786410 0.038265 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6522(3) 0.7182(2) 0.07712(19) 0.0323(8) Uani 1 1 d . . . . .
H12A H 0.699572 0.756487 0.102434 0.039 Uiso 1 1 calc R . . . .
H12B H 0.680032 0.710420 0.032091 0.039 Uiso 1 1 calc R . . . .
C13 C 0.6796(3) 0.65260(18) 0.12507(17) 0.0257(7) Uani 1 1 d . . . . .
H13 H 0.768707 0.646341 0.138612 0.031 Uiso 1 1 calc R . . . .
C14 C 0.6225(4) 0.5870(2) 0.08387(19) 0.0328(8) Uani 1 1 d . . . . .
H14A H 0.645889 0.585735 0.036853 0.039 Uiso 1 1 calc R . . . .
H14B H 0.658427 0.546623 0.111198 0.039 Uiso 1 1 calc R . . . .
C15 C 0.4819(4) 0.5805(2) 0.0707(2) 0.0400(9) Uani 1 1 d . . . . .
H15A H 0.445802 0.607629 0.027844 0.048 Uiso 1 1 calc R . . . .
H15B H 0.459529 0.532390 0.060064 0.048 Uiso 1 1 calc R . . . .
C16 C 0.4261(3) 0.6046(2) 0.1350(2) 0.0355(8) Uani 1 1 d . . . . .
H16A H 0.436873 0.567955 0.171320 0.043 Uiso 1 1 calc R . . . .
H16B H 0.338676 0.611404 0.117432 0.043 Uiso 1 1 calc R . . . .
C17 C 0.2235(3) 0.80185(17) 0.36968(17) 0.0227(6) Uani 1 1 d . . . . .
H17 H 0.160369 0.804073 0.395088 0.027 Uiso 1 1 calc R . . . .
C18 C 0.2736(3) 0.85684(17) 0.33978(18) 0.0248(7) Uani 1 1 d . . . . .
C19 C 0.3657(3) 0.83020(17) 0.30764(18) 0.0244(7) Uani 1 1 d . . . . .
C20 C 0.4411(3) 0.87039(19) 0.2655(2) 0.0334(8) Uani 1 1 d . . . . .
H20A H 0.512201 0.843797 0.261477 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.466509 0.913238 0.290303 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.393434 0.880066 0.217569 0.050 Uiso 1 1 calc GR . . . .
C21 C 0.4032(3) 0.66123(17) 0.52011(17) 0.0252(7) Uani 1 1 d . . . . .
H21 H 0.340930 0.659738 0.546182 0.030 Uiso 1 1 calc R . . . .
C22 C 0.5274(3) 0.66228(18) 0.54992(18) 0.0278(7) Uani 1 1 d . . . . .
C23 C 0.5864(3) 0.66513(18) 0.49158(18) 0.0263(7) Uani 1 1 d . . . . .
C24 C 0.7199(3) 0.6634(2) 0.4918(2) 0.0400(9) Uani 1 1 d . . . . .
H24A H 0.731222 0.658248 0.442701 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.757318 0.625001 0.520878 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.757347 0.705916 0.512116 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.7843(3) 0.76609(17) 0.24843(18) 0.0243(7) Uani 1 1 d . . . . .
H25 H 0.833194 0.765421 0.213899 0.029 Uiso 1 1 calc R . . . .
C26 C 0.7990(3) 0.80968(17) 0.30806(19) 0.0253(7) Uani 1 1 d . . . . .
C27 C 0.7075(3) 0.79222(17) 0.34512(18) 0.0254(7) Uani 1 1 d . . . . .
C28 C 0.6787(4) 0.8256(2) 0.4110(2) 0.0366(8) Uani 1 1 d . . . . .
H28A H 0.661431 0.873938 0.401353 0.055 Uiso 1 1 calc GR . . . .
H28B H 0.747740 0.821031 0.451242 0.055 Uiso 1 1 calc GR . . . .
H28C H 0.608469 0.803510 0.423084 0.055 Uiso 1 1 calc GR . . . .
C29 C 0.7420(3) 0.54836(17) 0.25810(18) 0.0247(7) Uani 1 1 d . . . . .
H29 H 0.796593 0.541349 0.227474 0.030 Uiso 1 1 calc R . . . .
C30 C 0.7330(3) 0.50886(17) 0.31787(18) 0.0264(7) Uani 1 1 d . . . . .
C31 C 0.6413(3) 0.53756(17) 0.34759(17) 0.0239(6) Uani 1 1 d . . . . .
C32 C 0.5986(4) 0.5103(2) 0.4120(2) 0.0407(9) Uani 1 1 d . . . . .
H32A H 0.548340 0.544513 0.428795 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.668185 0.499963 0.450340 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.551560 0.468812 0.398576 0.061 Uiso 1 1 calc GR . . . .
B1 B 0.2700(3) 0.66867(18) 0.38292(18) 0.0187(7) Uani 1 1 d . . . . .
B2 B 0.6284(3) 0.66249(18) 0.19882(18) 0.0198(7) Uani 1 1 d . . . . .
C00U C 0.5169(3) 0.96157(18) 0.5009(2) 0.0316(8) Uani 1 1 d . . . . .
H00A H 0.490949 0.942412 0.452180 0.038 Uiso 1 1 calc R . . . .
H00B H 0.605443 0.957100 0.514933 0.038 Uiso 1 1 calc R . . . .
C01B C 0.4885(4) 0.8427(2) 0.5533(2) 0.0444(10) Uani 1 1 d . . . . .
H01A H 0.458841 0.824192 0.505253 0.067 Uiso 1 1 calc GR . . . .
H01B H 0.449407 0.819129 0.587442 0.067 Uiso 1 1 calc GR . . . .
H01C H 0.575628 0.836193 0.567258 0.067 Uiso 1 1 calc GR . . . .
C019 C 0.4591(4) 0.9198(2) 0.5535(2) 0.0406(9) Uani 1 1 d . . . . .
H01D H 0.370825 0.925814 0.540632 0.049 Uiso 1 1 calc R . . . .
H01E H 0.487699 0.937833 0.602491 0.049 Uiso 1 1 calc R . . . .


_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
Br1 C18 1.873(3) . ?
Br2 C22 1.874(3) . ?
Br3 C26 1.866(3) . ?
Br4 C30 1.879(3) . ?
Ni1 N1 2.080(3) . ?
Ni1 N3 2.016(3) . ?
Ni1 N5 2.017(3) . ?
Ni1 N7 2.063(3) . ?
N1 N2 1.372(4) . ?
N1 C19 1.351(4) . ?
N2 C17 1.336(4) . ?
N2 B1 1.563(4) . ?
N3 N4 1.369(4) . ?
N3 C23 1.347(4) . ?
N4 C21 1.335(4) . ?
N4 B1 1.588(4) . ?
N5 N6 1.371(4) . ?
N5 C27 1.342(4) . ?
N6 C25 1.338(4) . ?
N6 B2 1.580(4) . ?
N7 N8 1.368(4) . ?
N7 C31 1.345(4) . ?
N8 C29 1.336(4) . ?
N8 B2 1.574(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.546(4) . ?
C1 C8 1.546(4) . ?
C1 B1 1.619(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.523(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.533(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.554(5) . ?
C5 H5 0.9800 . ?
C5 C6 1.541(5) . ?
C5 B1 1.614(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.506(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.538(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9800 . ?
C9 C10 1.544(5) . ?
C9 C16 1.540(5) . ?
C9 B2 1.614(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.534(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.532(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.544(5) . ?
C13 H13 0.9800 . ?
C13 C14 1.546(5) . ?
C13 B2 1.613(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.540(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.539(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.372(5) . ?
C18 C19 1.393(5) . ?
C19 C20 1.487(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.380(5) . ?
C22 C23 1.391(5) . ?
C23 C24 1.488(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.379(5) . ?
C26 C27 1.391(5) . ?
C27 C28 1.486(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.375(5) . ?
C30 C31 1.379(5) . ?
C31 C32 1.484(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C00U C00U 1.527(7) 3_676 ?
C00U H00A 0.9700 . ?
C00U H00B 0.9700 . ?
C00U C019 1.517(5) . ?
C01B H01A 0.9600 . ?
C01B H01B 0.9600 . ?
C01B H01C 0.9600 . ?
C01B C019 1.520(6) . ?
C019 H01D 0.9700 . ?
C019 H01E 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 N1 90.36(11) . . ?
N3 Ni1 N5 111.35(11) . . ?
N3 Ni1 N7 97.12(11) . . ?
N5 Ni1 N1 97.03(11) . . ?
N5 Ni1 N7 89.83(11) . . ?
N7 Ni1 N1 167.28(11) . . ?
N2 N1 Ni1 111.97(19) . . ?
C19 N1 Ni1 138.3(2) . . ?
C19 N1 N2 106.5(3) . . ?
N1 N2 B1 120.1(2) . . ?
C17 N2 N1 110.4(3) . . ?
C17 N2 B1 129.1(3) . . ?
N4 N3 Ni1 115.88(19) . . ?
C23 N3 Ni1 135.8(2) . . ?
C23 N3 N4 107.9(3) . . ?
N3 N4 B1 117.4(2) . . ?
C21 N4 N3 109.1(3) . . ?
C21 N4 B1 133.2(3) . . ?
N6 N5 Ni1 115.4(2) . . ?
C27 N5 Ni1 136.5(2) . . ?
C27 N5 N6 108.1(3) . . ?
N5 N6 B2 117.7(2) . . ?
C25 N6 N5 108.8(3) . . ?
C25 N6 B2 133.3(3) . . ?
N8 N7 Ni1 113.97(19) . . ?
C31 N7 Ni1 136.5(2) . . ?
C31 N7 N8 107.1(3) . . ?
N7 N8 B2 117.9(2) . . ?
C29 N8 N7 109.8(3) . . ?
C29 N8 B2 132.0(3) . . ?
C2 C1 H1 108.2 . . ?
C2 C1 C8 114.4(3) . . ?
C2 C1 B1 108.7(3) . . ?
C8 C1 H1 108.2 . . ?
C8 C1 B1 108.9(3) . . ?
B1 C1 H1 108.2 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115.0(3) . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
C2 C3 C4 115.8(3) . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
C3 C4 C5 116.1(3) . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
C4 C5 H5 108.7 . . ?
C4 C5 B1 108.9(3) . . ?
C6 C5 C4 110.8(3) . . ?
C6 C5 H5 108.7 . . ?
C6 C5 B1 110.8(3) . . ?
B1 C5 H5 108.7 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 C5 115.2(3) . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C6 C7 C8 114.2(3) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C1 C8 H8A 108.5 . . ?
C1 C8 H8B 108.5 . . ?
C7 C8 C1 114.9(3) . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 H9 107.8 . . ?
C10 C9 B2 109.7(3) . . ?
C16 C9 H9 107.8 . . ?
C16 C9 C10 114.3(3) . . ?
C16 C9 B2 109.3(3) . . ?
B2 C9 H9 107.8 . . ?
C9 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 C9 115.4(3) . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.2(3) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C11 C12 C13 114.9(3) . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C12 C13 H13 108.4 . . ?
C12 C13 C14 111.7(3) . . ?
C12 C13 B2 109.8(3) . . ?
C14 C13 H13 108.4 . . ?
C14 C13 B2 109.9(3) . . ?
B2 C13 H13 108.4 . . ?
C13 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 C13 116.4(3) . . ?
C15 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.6(3) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C9 C16 H16A 108.6 . . ?
C9 C16 H16B 108.6 . . ?
C15 C16 C9 114.5(3) . . ?
C15 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
N2 C17 H17 126.2 . . ?
N2 C17 C18 107.5(3) . . ?
C18 C17 H17 126.2 . . ?
C17 C18 Br1 126.0(3) . . ?
C17 C18 C19 107.0(3) . . ?
C19 C18 Br1 126.9(3) . . ?
N1 C19 C18 108.5(3) . . ?
N1 C19 C20 125.4(3) . . ?
C18 C19 C20 126.1(3) . . ?
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 . . ?
N4 C21 H21 125.8 . . ?
N4 C21 C22 108.3(3) . . ?
C22 C21 H21 125.8 . . ?
C21 C22 Br2 126.8(3) . . ?
C21 C22 C23 106.5(3) . . ?
C23 C22 Br2 126.7(3) . . ?
N3 C23 C22 108.1(3) . . ?
N3 C23 C24 122.3(3) . . ?
C22 C23 C24 129.5(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25 125.8 . . ?
N6 C25 C26 108.4(3) . . ?
C26 C25 H25 125.8 . . ?
C25 C26 Br3 127.2(3) . . ?
C25 C26 C27 106.4(3) . . ?
C27 C26 Br3 126.3(3) . . ?
N5 C27 C26 108.3(3) . . ?
N5 C27 C28 123.3(3) . . ?
C26 C27 C28 128.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 H29 126.3 . . ?
N8 C29 C30 107.4(3) . . ?
C30 C29 H29 126.3 . . ?
C29 C30 Br4 125.8(3) . . ?
C29 C30 C31 107.2(3) . . ?
C31 C30 Br4 127.0(3) . . ?
N7 C31 C30 108.5(3) . . ?
N7 C31 C32 126.1(3) . . ?
C30 C31 C32 125.4(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 B1 N4 101.7(2) . . ?
N2 B1 C1 111.7(2) . . ?
N2 B1 C5 112.0(3) . . ?
N4 B1 C1 110.5(2) . . ?
N4 B1 C5 115.0(3) . . ?
C5 B1 C1 106.1(3) . . ?
N6 B2 C9 111.6(3) . . ?
N6 B2 C13 114.6(3) . . ?
N8 B2 N6 102.4(2) . . ?
N8 B2 C9 110.4(3) . . ?
N8 B2 C13 112.7(3) . . ?
C13 B2 C9 105.3(3) . . ?
C00U C00U H00A 109.0 3_676 . ?
C00U C00U H00B 109.0 3_676 . ?
H00A C00U H00B 107.8 . . ?
C019 C00U C00U 113.1(4) . 3_676 ?
C019 C00U H00A 109.0 . . ?
C019 C00U H00B 109.0 . . ?
H01A C01B H01B 109.5 . . ?
H01A C01B H01C 109.5 . . ?
H01B C01B H01C 109.5 . . ?
C019 C01B H01A 109.5 . . ?
C019 C01B H01B 109.5 . . ?
C019 C01B H01C 109.5 . . ?
C00U C019 C01B 113.3(3) . . ?
C00U C019 H01D 108.9 . . ?
C00U C019 H01E 108.9 . . ?
C01B C019 H01D 108.9 . . ?
C01B C019 H01E 108.9 . . ?
H01D C019 H01E 107.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.256
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_gxt-20171119-ni
_database_code_depnum_ccdc_archive 'CCDC 1917930'
loop_
_audit_author_name
_audit_author_address
'Qianyi Zhao'
;Henan Normal University
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
_audit_creation_date             2017-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H48 B2 N8 Ni'
_chemical_formula_sum            'C32 H48 B2 N8 Ni'
_chemical_formula_weight         625.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 B1 N1 H1 Ni1 '
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      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                   8.8173(4)
_cell_length_b                   24.0412(10)
_cell_length_c                   15.2894(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.950(4)
_cell_angle_gamma                90
_cell_volume                     3217.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4529
_cell_measurement_temperature    293.99(18)
_cell_measurement_theta_max      25.7710
_cell_measurement_theta_min      4.0990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15648
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.390
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.99(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0528
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  88.00   1.00   19.42    --   15.98 178.00 -60.00   53
  2  ω     -1.00  39.00   1.00   19.42    --   15.98  57.00 150.00   40
  3  ω    -52.00 -26.00   1.00   19.42    --   15.98 -19.00  60.00   26
  4  ω    -14.00  44.00   1.00   19.42    --   15.98 -19.00  60.00   58
  5  ω    -47.00  43.00   1.00   19.42    --   15.98 -77.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0672235000
_diffrn_orient_matrix_UB_12      0.0126769000
_diffrn_orient_matrix_UB_13      -0.0212895000
_diffrn_orient_matrix_UB_21      0.0391904000
_diffrn_orient_matrix_UB_22      0.0257314000
_diffrn_orient_matrix_UB_23      -0.0007024000
_diffrn_orient_matrix_UB_31      0.0226975000
_diffrn_orient_matrix_UB_32      -0.0069136000
_diffrn_orient_matrix_UB_33      -0.0415856000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4572
_reflns_number_total             5657
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      0.959
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1429
_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:
 C9(H9), C13(H13), C5(H5), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C4(H4A,H4B), C15(H15A,H15B), C14(H14A,H14B), C8(H8A,H8B),
 C10(H10A,H10B), C7(H7A,H7B), C2(H2A,H2B), C12(H12A,H12B), C6(H6A,H6B),
 C11(H11A,H11B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C25(H25), C17(H17), C21(H21), C18(H18), C26(H26), C30(H30), C29(H29)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.32247(4) 0.59830(2) 0.73880(2) 0.02689(15) Uani 1 1 d . . . . .
N5 N 0.2734(3) 0.54380(8) 0.63942(14) 0.0303(5) Uani 1 1 d . . . . .
N3 N 0.1659(2) 0.65967(9) 0.72652(15) 0.0299(5) Uani 1 1 d . . . . .
N6 N 0.3089(3) 0.48944(9) 0.65751(15) 0.0308(5) Uani 1 1 d . . . . .
N2 N 0.4637(3) 0.69925(9) 0.68025(15) 0.0332(5) Uani 1 1 d . . . . .
N1 N 0.4670(3) 0.64285(9) 0.67188(15) 0.0323(5) Uani 1 1 d . . . . .
N4 N 0.2194(3) 0.71279(8) 0.74014(15) 0.0299(5) Uani 1 1 d . . . . .
N8 N 0.2515(3) 0.49201(9) 0.81039(15) 0.0344(6) Uani 1 1 d . . . . .
N7 N 0.2266(3) 0.54747(9) 0.82519(15) 0.0338(5) Uani 1 1 d . . . . .
C23 C 0.0157(3) 0.66358(12) 0.69981(18) 0.0343(6) Uani 1 1 d . . . . .
C9 C 0.5343(3) 0.50963(11) 0.78343(18) 0.0316(6) Uani 1 1 d . . . . .
H9 H 0.509620 0.549206 0.775727 0.038 Uiso 1 1 calc R . . . .
C27 C 0.2102(3) 0.54696(12) 0.55533(19) 0.0366(7) Uani 1 1 d . . . . .
C13 C 0.4287(4) 0.41028(10) 0.7675(2) 0.0372(7) Uani 1 1 d . . . . .
H13 H 0.338644 0.387093 0.750303 0.045 Uiso 1 1 calc R . . . .
C22 C -0.0271(3) 0.71869(12) 0.6960(2) 0.0431(8) Uani 1 1 d . . . . .
H22 H -0.124400 0.732986 0.679607 0.052 Uiso 1 1 calc R . . . .
C19 C 0.5055(4) 0.72240(13) 0.6060(2) 0.0436(8) Uani 1 1 d . . . . .
C25 C 0.2663(4) 0.45961(12) 0.5851(2) 0.0447(8) Uani 1 1 d . . . . .
H25 H 0.277036 0.421296 0.580149 0.054 Uiso 1 1 calc R . . . .
C17 C 0.5143(3) 0.63189(14) 0.5944(2) 0.0428(7) Uani 1 1 d . . . . .
H17 H 0.527622 0.596419 0.572251 0.051 Uiso 1 1 calc R . . . .
C16 C 0.6551(4) 0.49520(12) 0.7223(2) 0.0446(8) Uani 1 1 d . . . . .
H16A H 0.619595 0.508418 0.663483 0.054 Uiso 1 1 calc R . . . .
H16B H 0.748634 0.515017 0.742611 0.054 Uiso 1 1 calc R . . . .
C4 C 0.3712(4) 0.80176(13) 0.8761(2) 0.0517(9) Uani 1 1 d . . . . .
H4A H 0.409704 0.838369 0.893813 0.062 Uiso 1 1 calc R . . . .
H4B H 0.261905 0.805128 0.859433 0.062 Uiso 1 1 calc R . . . .
C21 C 0.1036(3) 0.74787(12) 0.7215(2) 0.0408(7) Uani 1 1 d . . . . .
H21 H 0.110452 0.786418 0.725336 0.049 Uiso 1 1 calc R . . . .
C31 C 0.1072(3) 0.54955(13) 0.87273(19) 0.0422(7) Uani 1 1 d . . . . .
C5 C 0.4450(3) 0.78354(12) 0.7950(2) 0.0403(7) Uani 1 1 d . . . . .
H5 H 0.409245 0.808557 0.746246 0.048 Uiso 1 1 calc R . . . .
C18 C 0.5407(4) 0.68036(14) 0.5519(2) 0.0504(8) Uani 1 1 d . . . . .
H18 H 0.575604 0.683966 0.497185 0.060 Uiso 1 1 calc R . . . .
C26 C 0.2044(4) 0.49423(13) 0.5191(2) 0.0486(8) Uani 1 1 d . . . . .
H26 H 0.166408 0.484312 0.461871 0.058 Uiso 1 1 calc R . . . .
C28 C 0.1598(4) 0.60042(12) 0.5129(2) 0.0516(9) Uani 1 1 d . . . . .
H28A H 0.147821 0.627666 0.557413 0.077 Uiso 1 1 calc GR . . . .
H28B H 0.064007 0.595154 0.476747 0.077 Uiso 1 1 calc GR . . . .
H28C H 0.235021 0.613044 0.476938 0.077 Uiso 1 1 calc GR . . . .
C15 C 0.6916(4) 0.43310(13) 0.7173(2) 0.0531(9) Uani 1 1 d . . . . .
H15A H 0.747130 0.426945 0.667181 0.064 Uiso 1 1 calc R . . . .
H15B H 0.758630 0.422835 0.769902 0.064 Uiso 1 1 calc R . . . .
C1 C 0.4581(3) 0.68304(12) 0.85118(19) 0.0394(7) Uani 1 1 d . . . . .
H1 H 0.428198 0.644404 0.837944 0.047 Uiso 1 1 calc R . . . .
C30 C 0.0557(4) 0.49670(15) 0.8867(2) 0.0521(9) Uani 1 1 d . . . . .
H30 H -0.024715 0.486771 0.917608 0.062 Uiso 1 1 calc R . . . .
C14 C 0.5536(4) 0.39487(12) 0.7090(2) 0.0494(8) Uani 1 1 d . . . . .
H14A H 0.588324 0.357339 0.723611 0.059 Uiso 1 1 calc R . . . .
H14B H 0.508131 0.394739 0.647988 0.059 Uiso 1 1 calc R . . . .
C29 C 0.1468(4) 0.46179(13) 0.8458(2) 0.0480(8) Uani 1 1 d . . . . .
H29 H 0.137687 0.423272 0.842974 0.058 Uiso 1 1 calc R . . . .
C24 C -0.0808(4) 0.61267(14) 0.6797(3) 0.0547(9) Uani 1 1 d . . . . .
H24A H -0.017122 0.580176 0.685648 0.082 Uiso 1 1 calc GR . . . .
H24B H -0.131047 0.614899 0.620438 0.082 Uiso 1 1 calc GR . . . .
H24C H -0.156006 0.610369 0.719979 0.082 Uiso 1 1 calc GR . . . .
C8 C 0.6352(4) 0.68575(14) 0.8671(2) 0.0509(8) Uani 1 1 d . . . . .
H8A H 0.669986 0.665383 0.920592 0.061 Uiso 1 1 calc R . . . .
H8B H 0.676128 0.667262 0.818713 0.061 Uiso 1 1 calc R . . . .
C10 C 0.5871(4) 0.49967(13) 0.8814(2) 0.0460(8) Uani 1 1 d . . . . .
H10A H 0.512207 0.515644 0.915616 0.055 Uiso 1 1 calc R . . . .
H10B H 0.682737 0.519194 0.897154 0.055 Uiso 1 1 calc R . . . .
C7 C 0.7001(4) 0.74514(16) 0.8756(3) 0.0619(10) Uani 1 1 d . . . . .
H7A H 0.693076 0.758382 0.934952 0.074 Uiso 1 1 calc R . . . .
H7B H 0.807509 0.743845 0.867676 0.074 Uiso 1 1 calc R . . . .
C2 C 0.3807(4) 0.70213(14) 0.9316(2) 0.0532(9) Uani 1 1 d . . . . .
H2A H 0.272514 0.693741 0.920243 0.064 Uiso 1 1 calc R . . . .
H2B H 0.422353 0.680383 0.982313 0.064 Uiso 1 1 calc R . . . .
C12 C 0.4854(4) 0.39915(12) 0.8649(2) 0.0508(9) Uani 1 1 d . . . . .
H12A H 0.398781 0.401451 0.898253 0.061 Uiso 1 1 calc R . . . .
H12B H 0.524021 0.361361 0.870280 0.061 Uiso 1 1 calc R . . . .
B1 B 0.3964(4) 0.72116(13) 0.7659(2) 0.0332(7) Uani 1 1 d . . . . .
B2 B 0.3805(4) 0.47467(12) 0.7543(2) 0.0292(7) Uani 1 1 d . . . . .
C6 C 0.6206(4) 0.78675(14) 0.8106(2) 0.0542(9) Uani 1 1 d . . . . .
H6A H 0.659424 0.781689 0.754450 0.065 Uiso 1 1 calc R . . . .
H6B H 0.649104 0.823895 0.831266 0.065 Uiso 1 1 calc R . . . .
C11 C 0.6097(4) 0.43827(14) 0.9069(2) 0.0524(9) Uani 1 1 d . . . . .
H11A H 0.707213 0.426035 0.890464 0.063 Uiso 1 1 calc R . . . .
H11B H 0.614821 0.435159 0.970456 0.063 Uiso 1 1 calc R . . . .
C32 C 0.0497(5) 0.60187(14) 0.9071(3) 0.0607(10) Uani 1 1 d . . . . .
H32A H 0.114777 0.612860 0.959169 0.091 Uiso 1 1 calc GR . . . .
H32B H -0.052304 0.596312 0.921284 0.091 Uiso 1 1 calc GR . . . .
H32C H 0.049384 0.630455 0.863248 0.091 Uiso 1 1 calc GR . . . .
C3 C 0.3985(4) 0.76315(15) 0.9550(2) 0.0611(10) Uani 1 1 d . . . . .
H3A H 0.500890 0.769366 0.984306 0.073 Uiso 1 1 calc R . . . .
H3B H 0.327175 0.772529 0.996276 0.073 Uiso 1 1 calc R . . . .
C20 C 0.5027(6) 0.78273(15) 0.5857(3) 0.0765(12) Uani 1 1 d . . . . .
H20A H 0.405306 0.797933 0.595143 0.115 Uiso 1 1 calc GR . . . .
H20B H 0.518824 0.788132 0.525265 0.115 Uiso 1 1 calc GR . . . .
H20C H 0.582021 0.801179 0.623395 0.115 Uiso 1 1 calc GR . . . .


_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 N5 2.013(2) . ?
Ni1 N3 2.014(2) . ?
Ni1 N1 2.033(2) . ?
Ni1 N7 2.055(2) . ?
N5 N6 1.364(3) . ?
N5 C27 1.340(3) . ?
N3 N4 1.369(3) . ?
N3 C23 1.342(3) . ?
N6 C25 1.335(4) . ?
N6 B2 1.577(4) . ?
N2 N1 1.363(3) . ?
N2 C19 1.355(4) . ?
N2 B1 1.592(4) . ?
N1 C17 1.330(4) . ?
N4 C21 1.328(4) . ?
N4 B1 1.576(4) . ?
N8 N7 1.374(3) . ?
N8 C29 1.339(4) . ?
N8 B2 1.562(4) . ?
N7 C31 1.351(4) . ?
C23 C22 1.377(4) . ?
C23 C24 1.501(4) . ?
C9 H9 0.9800 . ?
C9 C16 1.539(4) . ?
C9 C10 1.532(4) . ?
C9 B2 1.612(4) . ?
C27 C26 1.382(4) . ?
C27 C28 1.484(4) . ?
C13 H13 0.9800 . ?
C13 C14 1.545(4) . ?
C13 C12 1.536(4) . ?
C13 B2 1.612(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.365(4) . ?
C19 C18 1.365(4) . ?
C19 C20 1.483(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.369(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.531(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.532(4) . ?
C4 C3 1.518(5) . ?
C21 H21 0.9300 . ?
C31 C30 1.375(4) . ?
C31 C32 1.476(4) . ?
C5 H5 0.9800 . ?
C5 B1 1.608(4) . ?
C5 C6 1.540(4) . ?
C18 H18 0.9300 . ?
C26 H26 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.518(5) . ?
C1 H1 0.9800 . ?
C1 C8 1.553(4) . ?
C1 C2 1.546(4) . ?
C1 B1 1.632(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.364(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C29 H29 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.538(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.534(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.520(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.514(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.526(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
N5 Ni1 N3 108.92(9) . . ?
N5 Ni1 N1 93.07(9) . . ?
N5 Ni1 N7 91.75(9) . . ?
N3 Ni1 N1 91.80(9) . . ?
N3 Ni1 N7 99.51(9) . . ?
N1 Ni1 N7 165.55(9) . . ?
N6 N5 Ni1 116.57(16) . . ?
C27 N5 Ni1 135.53(18) . . ?
C27 N5 N6 107.9(2) . . ?
N4 N3 Ni1 116.76(15) . . ?
C23 N3 Ni1 136.08(18) . . ?
C23 N3 N4 106.9(2) . . ?
N5 N6 B2 117.5(2) . . ?
C25 N6 N5 108.2(2) . . ?
C25 N6 B2 134.3(2) . . ?
N1 N2 B1 114.9(2) . . ?
C19 N2 N1 108.6(2) . . ?
C19 N2 B1 136.1(2) . . ?
N2 N1 Ni1 117.09(16) . . ?
C17 N1 Ni1 128.88(19) . . ?
C17 N1 N2 107.1(2) . . ?
N3 N4 B1 118.0(2) . . ?
C21 N4 N3 108.6(2) . . ?
C21 N4 B1 133.2(2) . . ?
N7 N8 B2 119.4(2) . . ?
C29 N8 N7 109.2(2) . . ?
C29 N8 B2 131.3(2) . . ?
N8 N7 Ni1 112.65(16) . . ?
C31 N7 Ni1 137.0(2) . . ?
C31 N7 N8 105.9(2) . . ?
N3 C23 C22 109.6(2) . . ?
N3 C23 C24 121.3(3) . . ?
C22 C23 C24 129.1(3) . . ?
C16 C9 H9 107.8 . . ?
C16 C9 B2 109.6(2) . . ?
C10 C9 H9 107.8 . . ?
C10 C9 C16 114.0(2) . . ?
C10 C9 B2 109.6(2) . . ?
B2 C9 H9 107.8 . . ?
N5 C27 C26 108.8(3) . . ?
N5 C27 C28 122.5(3) . . ?
C26 C27 C28 128.7(3) . . ?
C14 C13 H13 108.6 . . ?
C14 C13 B2 110.7(2) . . ?
C12 C13 H13 108.6 . . ?
C12 C13 C14 110.4(3) . . ?
C12 C13 B2 109.8(2) . . ?
B2 C13 H13 108.6 . . ?
C23 C22 H22 127.3 . . ?
C21 C22 C23 105.4(2) . . ?
C21 C22 H22 127.3 . . ?
N2 C19 C18 108.0(3) . . ?
N2 C19 C20 125.3(3) . . ?
C18 C19 C20 126.6(3) . . ?
N6 C25 H25 125.3 . . ?
N6 C25 C26 109.4(3) . . ?
C26 C25 H25 125.3 . . ?
N1 C17 H17 124.9 . . ?
N1 C17 C18 110.1(3) . . ?
C18 C17 H17 124.9 . . ?
C9 C16 H16A 108.6 . . ?
C9 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C15 C16 C9 114.5(2) . . ?
C15 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C3 C4 C5 115.2(3) . . ?
N4 C21 C22 109.6(2) . . ?
N4 C21 H21 125.2 . . ?
C22 C21 H21 125.2 . . ?
N7 C31 C30 110.0(3) . . ?
N7 C31 C32 123.1(3) . . ?
C30 C31 C32 126.7(3) . . ?
C4 C5 H5 108.2 . . ?
C4 C5 B1 111.4(2) . . ?
C4 C5 C6 112.2(3) . . ?
B1 C5 H5 108.2 . . ?
C6 C5 H5 108.2 . . ?
C6 C5 B1 108.6(2) . . ?
C19 C18 C17 106.2(3) . . ?
C19 C18 H18 126.9 . . ?
C17 C18 H18 126.9 . . ?
C27 C26 H26 127.1 . . ?
C25 C26 C27 105.7(3) . . ?
C25 C26 H26 127.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C14 C15 C16 115.1(3) . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C8 C1 H1 108.2 . . ?
C8 C1 B1 109.5(2) . . ?
C2 C1 H1 108.2 . . ?
C2 C1 C8 113.2(3) . . ?
C2 C1 B1 109.4(2) . . ?
B1 C1 H1 108.2 . . ?
C31 C30 H30 127.1 . . ?
C29 C30 C31 105.9(3) . . ?
C29 C30 H30 127.1 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C15 C14 C13 115.2(3) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N8 C29 C30 108.9(3) . . ?
N8 C29 H29 125.5 . . ?
C30 C29 H29 125.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 C8 H8A 108.7 . . ?
C1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C7 C8 C1 114.1(3) . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C9 C10 C11 114.5(2) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C6 C7 C8 114.7(3) . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 C1 115.6(3) . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
C11 C12 C13 115.7(3) . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
N2 B1 C5 115.0(2) . . ?
N2 B1 C1 110.5(2) . . ?
N4 B1 N2 102.0(2) . . ?
N4 B1 C5 114.3(2) . . ?
N4 B1 C1 110.6(2) . . ?
C5 B1 C1 104.5(2) . . ?
N6 B2 C9 111.7(2) . . ?
N6 B2 C13 113.8(2) . . ?
N8 B2 N6 102.7(2) . . ?
N8 B2 C9 110.7(2) . . ?
N8 B2 C13 112.7(2) . . ?
C13 B2 C9 105.4(2) . . ?
C5 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
C7 C6 C5 116.3(3) . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C10 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
C12 C11 C10 114.9(3) . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 C4 113.8(3) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.688
_oxdiff_exptl_absorpt_empirical_full_min 0.634
####################################################################### 
# 
# 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_gxt-0429-1
_database_code_depnum_ccdc_archive 'CCDC 1917932'
loop_
_audit_author_name
_audit_author_address
'Qianyi Zhao'
;Henan Normal University
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
_audit_creation_date             2019-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H66 B2 N8 Ni O'
_chemical_formula_sum            'C40 H65 B2 N8 Ni O'
_chemical_formula_weight         754.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 Ni1 B1 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.00180(10)
_cell_length_b                   10.8736(2)
_cell_length_c                   34.0677(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.9030(10)
_cell_angle_gamma                90
_cell_volume                     4074.99(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8667
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.4360
_cell_measurement_theta_min      3.9890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22863
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.335
_diffrn_reflns_theta_min         4.019
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  34.00   1.00    2.19    --  -40.64  74.00 141.00  107
  2  ω     72.00 178.00   1.00    8.76    --  103.55  74.00 141.00  106
  3  ω     29.00 135.00   1.00    8.76    --  103.55 -74.00  13.00  106
  4  ω   -116.00  -9.00   1.00    2.19    --  -40.64 -74.00  13.00  107
  5  ω      1.00  82.00   1.00    2.19    --   40.64 -99.00-150.00   81
  6  ω     23.00  97.00   1.00    2.19    --   40.64-125.00 -60.00   74
  7  ω     27.00 112.00   1.00    8.76    --  103.55-111.00-150.00   85
  8  ω    100.00 143.00   1.00    8.76    --  103.55 111.00  30.00   43
  9  ω     34.00  80.00   1.00    8.76    --  103.55 -45.00  60.00   46
 10  ω     48.00  74.00   1.00    8.76    --  103.55-111.00  30.00   26
 11  ω     89.00 128.00   1.00    8.76    --  103.55 -45.00  60.00   39
 12  ω     27.00 102.00   1.00    8.76    --  103.55-111.00   0.00   75
 13  ω     86.00 112.00   1.00    8.76    --  103.55-111.00  30.00   26
 14  ω    115.00 168.00   1.00    8.76    --  103.55 111.00  60.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0983933000
_diffrn_orient_matrix_UB_12      -0.0255604000
_diffrn_orient_matrix_UB_13      0.0306460000
_diffrn_orient_matrix_UB_21      0.0719146000
_diffrn_orient_matrix_UB_22      -0.1130573000
_diffrn_orient_matrix_UB_23      0.0145953000
_diffrn_orient_matrix_UB_31      0.0690315000
_diffrn_orient_matrix_UB_32      0.0814256000
_diffrn_orient_matrix_UB_33      0.0298896000
_diffrn_oxdiff_digest_frames     
;
0159dbb991febdd638cacf045d4167384a00030aafb
;
_diffrn_oxdiff_digest_hkl        
;
01e45a367b7b32dcf6cb50a65c1aa55c510fcc
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6257
_reflns_number_total             7846
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.745
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7846
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.018
_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)+(0.1001P)²+6.8451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1869
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 B2-H1
 1.966644 with sigma of 0.02
 Ni1-H1
 2.648021 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C13(H13), C9(H9), C5(H5), C22(H22), C26(H26), C32(H32), C1(H1A), C38(H38)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C4(H4A,H4B), C10(H10A,H10B), C12(H12A,H12B),
 C16(H16A,H16B), C6(H6A,H6B), C11(H11A,H11B), C3(H3A,H3B), C8(H8A,H8B), C7(H7A,
 H7B), C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 N8(H8), C25(H25), C24(H24), C18(H18), C19(H19), C31(H31), C30(H30), C37(H37),
 C36(H36)
3.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C27(H27A,H27B,H27C), C33(H33A,H33B,H33C), C20(H20A,H20B,
 H20C), C40(H40A,H40B,H40C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C39(H39A,
 H39B,H39C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.67820(4) 0.31435(5) 0.64033(2) 0.01743(16) Uani 1 1 d D . . . .
O1 O 0.50752(16) 0.2457(2) 0.63487(5) 0.0220(4) Uani 1 1 d D . . . .
H1 H 0.4478(14) 0.263(3) 0.6493(7) 0.033 Uiso 1 1 d DR . . . .
N4 N 0.76337(19) 0.4016(2) 0.71890(6) 0.0174(5) Uani 1 1 d . . . . .
N5 N 0.6565(2) 0.3068(2) 0.57960(6) 0.0181(5) Uani 1 1 d . . . . .
N6 N 0.5638(2) 0.2304(2) 0.56717(6) 0.0187(5) Uani 1 1 d . . . . .
N1 N 0.6544(2) 0.5019(2) 0.64455(6) 0.0197(5) Uani 1 1 d . . . . .
N2 N 0.7255(2) 0.5675(2) 0.67086(6) 0.0200(5) Uani 1 1 d . . . . .
N7 N 0.7691(2) 0.1468(3) 0.63536(7) 0.0226(5) Uani 1 1 d . . . . .
N3 N 0.6977(2) 0.3100(2) 0.70084(7) 0.0190(5) Uani 1 1 d . . . . .
N8 N 0.7831(2) 0.0852(2) 0.60106(7) 0.0243(5) Uani 1 1 d . . . . .
H8 H 0.747617 0.105946 0.579376 0.029 Uiso 1 1 calc R . . . .
C25 C 0.7532(2) 0.3899(3) 0.75793(8) 0.0188(6) Uani 1 1 d . . . . .
H25 H 0.789180 0.441170 0.776618 0.023 Uiso 1 1 calc R . . . .
C17 C 0.5678(2) 0.5793(3) 0.63111(8) 0.0215(6) Uani 1 1 d . . . . .
C29 C 0.7263(3) 0.3304(3) 0.54872(8) 0.0188(6) Uani 1 1 d . . . . .
C24 C 0.6808(3) 0.2895(3) 0.76589(8) 0.0208(6) Uani 1 1 d . . . . .
H24 H 0.659231 0.259895 0.790424 0.025 Uiso 1 1 calc R . . . .
C23 C 0.6468(2) 0.2420(3) 0.72922(8) 0.0193(6) Uani 1 1 d . . . . .
C18 C 0.5823(3) 0.6953(3) 0.64845(9) 0.0242(6) Uani 1 1 d . . . . .
H18 H 0.535281 0.765276 0.644249 0.029 Uiso 1 1 calc R . . . .
C19 C 0.6826(3) 0.6824(3) 0.67328(8) 0.0239(6) Uani 1 1 d . . . . .
H19 H 0.715089 0.744155 0.689178 0.029 Uiso 1 1 calc R . . . .
C31 C 0.5779(3) 0.2089(3) 0.52856(8) 0.0249(6) Uani 1 1 d . . . . .
H31 H 0.526619 0.160591 0.513027 0.030 Uiso 1 1 calc R . . . .
C13 C 0.4591(2) 0.0364(3) 0.60143(8) 0.0219(6) Uani 1 1 d . . . . .
H13 H 0.540471 0.007542 0.609039 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3269(3) 0.2274(3) 0.58487(9) 0.0274(7) Uani 1 1 d . . . . .
H9 H 0.326623 0.316820 0.581363 0.033 Uiso 1 1 calc R . . . .
C30 C 0.6797(3) 0.2695(3) 0.51557(8) 0.0257(6) Uani 1 1 d . . . . .
H30 H 0.710686 0.269801 0.490326 0.031 Uiso 1 1 calc R . . . .
C14 C 0.4228(3) -0.0246(3) 0.56206(9) 0.0252(6) Uani 1 1 d . . . . .
H14A H 0.411989 -0.111996 0.566453 0.030 Uiso 1 1 calc R . . . .
H14B H 0.489378 -0.014814 0.543974 0.030 Uiso 1 1 calc R . . . .
C5 C 0.9172(3) 0.5895(3) 0.72047(8) 0.0270(7) Uani 1 1 d . . . . .
H5 H 0.866454 0.629815 0.740049 0.032 Uiso 1 1 calc R . . . .
C34 C 0.9532(3) 0.3323(3) 0.55499(9) 0.0309(7) Uani 1 1 d . . . . .
H34A H 0.949994 0.281289 0.577940 0.046 Uiso 1 1 calc GR . . . .
H34B H 1.022689 0.385530 0.556874 0.046 Uiso 1 1 calc GR . . . .
H34C H 0.959536 0.281497 0.532076 0.046 Uiso 1 1 calc GR . . . .
C27 C 0.4308(3) 0.1804(3) 0.72763(9) 0.0283(7) Uani 1 1 d . . . . .
H27A H 0.421064 0.199214 0.754930 0.042 Uiso 1 1 calc GR . . . .
H27B H 0.375433 0.115959 0.720139 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.413837 0.252433 0.712190 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.4743(3) 0.5402(3) 0.60110(10) 0.0312(7) Uani 1 1 d . . . . .
H22 H 0.474673 0.450191 0.599981 0.037 Uiso 1 1 calc R . . . .
C26 C 0.5616(3) 0.1382(3) 0.72063(8) 0.0233(6) Uani 1 1 d . . . . .
H26 H 0.569066 0.115461 0.692933 0.028 Uiso 1 1 calc R . . . .
C32 C 0.8370(3) 0.4103(3) 0.55192(8) 0.0237(6) Uani 1 1 d . . . . .
H32 H 0.830927 0.459339 0.575939 0.028 Uiso 1 1 calc R . . . .
C15 C 0.3056(3) 0.0270(3) 0.54242(9) 0.0287(7) Uani 1 1 d . . . . .
H15A H 0.306060 0.005207 0.514819 0.034 Uiso 1 1 calc R . . . .
H15B H 0.236369 -0.013755 0.553989 0.034 Uiso 1 1 calc R . . . .
C4 C 0.9752(3) 0.6889(4) 0.69453(10) 0.0380(9) Uani 1 1 d . . . . .
H4A H 0.911266 0.740810 0.683733 0.046 Uiso 1 1 calc R . . . .
H4B H 1.027430 0.740174 0.710883 0.046 Uiso 1 1 calc R . . . .
C1 C 0.9235(3) 0.4338(4) 0.66329(8) 0.0304(8) Uani 1 1 d . . . . .
H1A H 0.874947 0.380977 0.645790 0.036 Uiso 1 1 calc R . . . .
C33 C 0.8426(3) 0.4990(3) 0.51692(10) 0.0320(7) Uani 1 1 d . . . . .
H33A H 0.854045 0.453023 0.493209 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.909332 0.554909 0.520717 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.768047 0.544599 0.514954 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.2414(3) 0.1951(4) 0.61854(10) 0.0370(9) Uani 1 1 d . . . . .
H10A H 0.263518 0.244863 0.641188 0.044 Uiso 1 1 calc R . . . .
H10B H 0.159140 0.217236 0.610718 0.044 Uiso 1 1 calc R . . . .
C12 C 0.3706(3) 0.0024(3) 0.63448(9) 0.0295(7) Uani 1 1 d . . . . .
H12A H 0.361934 -0.086354 0.635074 0.035 Uiso 1 1 calc R . . . .
H12B H 0.406561 0.027511 0.659386 0.035 Uiso 1 1 calc R . . . .
C16 C 0.2863(3) 0.1667(3) 0.54560(9) 0.0296(7) Uani 1 1 d . . . . .
H16A H 0.200478 0.183629 0.541412 0.035 Uiso 1 1 calc R . . . .
H16B H 0.329857 0.205983 0.524491 0.035 Uiso 1 1 calc R . . . .
C35 C 0.8587(3) -0.0120(3) 0.60467(10) 0.0322(7) Uani 1 1 d . . . . .
C6 C 1.0179(3) 0.5152(4) 0.74204(9) 0.0336(8) Uani 1 1 d . . . . .
H6A H 1.076326 0.573129 0.752931 0.040 Uiso 1 1 calc R . . . .
H6B H 0.981062 0.472929 0.763936 0.040 Uiso 1 1 calc R . . . .
C37 C 0.8395(3) 0.0867(4) 0.66095(9) 0.0330(8) Uani 1 1 d . . . . .
H37 H 0.848532 0.107833 0.687288 0.040 Uiso 1 1 calc R . . . .
C11 C 0.2428(3) 0.0600(4) 0.63077(10) 0.0386(9) Uani 1 1 d . . . . .
H11A H 0.195641 0.013238 0.611652 0.046 Uiso 1 1 calc R . . . .
H11B H 0.202789 0.052492 0.655827 0.046 Uiso 1 1 calc R . . . .
C36 C 0.8978(3) -0.0114(4) 0.64344(11) 0.0423(9) Uani 1 1 d . . . . .
H36 H 0.952145 -0.065861 0.655338 0.051 Uiso 1 1 calc R . . . .
C3 C 1.0499(3) 0.6378(5) 0.66071(10) 0.0491(11) Uani 1 1 d . . . . .
H3A H 1.126833 0.607458 0.671120 0.059 Uiso 1 1 calc R . . . .
H3B H 1.067451 0.704072 0.642590 0.059 Uiso 1 1 calc R . . . .
B1 B 0.8320(3) 0.4998(3) 0.69368(8) 0.0208(7) Uani 1 1 d . . . . .
C20 C 0.5063(4) 0.5884(4) 0.56038(11) 0.0456(10) Uani 1 1 d . . . . .
H20A H 0.503172 0.676668 0.560395 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.449086 0.556974 0.541332 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.586719 0.561923 0.553862 0.068 Uiso 1 1 calc GR . . . .
C8 C 1.0118(3) 0.3510(4) 0.68702(10) 0.0428(10) Uani 1 1 d . . . . .
H8A H 0.965146 0.287532 0.699967 0.051 Uiso 1 1 calc R . . . .
H8B H 1.066117 0.310639 0.668945 0.051 Uiso 1 1 calc R . . . .
B2 B 0.4633(3) 0.1848(3) 0.59737(9) 0.0199(6) Uani 1 1 d D . . . .
C7 C 1.0881(3) 0.4194(5) 0.71799(11) 0.0458(10) Uani 1 1 d . . . . .
H7A H 1.154470 0.460586 0.704980 0.055 Uiso 1 1 calc R . . . .
H7B H 1.123400 0.359481 0.735933 0.055 Uiso 1 1 calc R . . . .
C40 C 0.7753(5) -0.1815(4) 0.56397(12) 0.0526(11) Uani 1 1 d . . . . .
H40A H 0.763145 -0.231126 0.586880 0.079 Uiso 1 1 calc GR . . . .
H40B H 0.790548 -0.233701 0.541869 0.079 Uiso 1 1 calc GR . . . .
H40C H 0.703822 -0.133085 0.558805 0.079 Uiso 1 1 calc GR . . . .
C2 C 0.9851(3) 0.5328(5) 0.63800(10) 0.0484(11) Uani 1 1 d . . . . .
H2A H 0.923792 0.569025 0.620789 0.058 Uiso 1 1 calc R . . . .
H2B H 1.044218 0.492671 0.621510 0.058 Uiso 1 1 calc R . . . .
C38 C 0.8841(4) -0.0964(4) 0.57091(14) 0.0532(12) Uani 1 1 d . . . . .
H38 H 0.948565 -0.150809 0.580808 0.064 Uiso 1 1 calc R . . . .
C21 C 0.3468(3) 0.5812(4) 0.61270(16) 0.0578(13) Uani 1 1 d . . . . .
H21A H 0.327067 0.545926 0.637626 0.087 Uiso 1 1 calc GR . . . .
H21B H 0.288890 0.554174 0.593176 0.087 Uiso 1 1 calc GR . . . .
H21C H 0.344484 0.669277 0.614567 0.087 Uiso 1 1 calc GR . . . .
C28 C 0.5907(4) 0.0252(4) 0.74585(13) 0.0486(11) Uani 1 1 d . . . . .
H28A H 0.672858 -0.000459 0.741375 0.073 Uiso 1 1 calc GR . . . .
H28B H 0.536014 -0.040336 0.738935 0.073 Uiso 1 1 calc GR . . . .
H28C H 0.581624 0.045539 0.773069 0.073 Uiso 1 1 calc GR . . . .
C39 C 0.9410(5) -0.0273(7) 0.53895(18) 0.0849(19) Uani 1 1 d . . . . .
H39A H 0.881915 0.026014 0.526804 0.127 Uiso 1 1 calc GR . . . .
H39B H 0.971364 -0.083753 0.519787 0.127 Uiso 1 1 calc GR . . . .
H39C H 1.007048 0.021019 0.549404 0.127 Uiso 1 1 calc GR . . . .


_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 O1 2.026(2) . ?
Ni1 N5 2.081(2) . ?
Ni1 N1 2.062(3) . ?
Ni1 N7 2.086(3) . ?
Ni1 N3 2.070(2) . ?
O1 H1 0.848(9) . ?
O1 B2 1.513(3) . ?
N4 N3 1.371(3) . ?
N4 C25 1.342(3) . ?
N4 B1 1.571(4) . ?
N5 N6 1.376(3) . ?
N5 C29 1.337(4) . ?
N6 C31 1.347(4) . ?
N6 B2 1.601(4) . ?
N1 N2 1.379(3) . ?
N1 C17 1.345(4) . ?
N2 C19 1.339(4) . ?
N2 B1 1.577(4) . ?
N7 N8 1.358(3) . ?
N7 C37 1.329(4) . ?
N3 C23 1.346(4) . ?
N8 H8 0.8600 . ?
N8 C35 1.349(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.380(4) . ?
C17 C18 1.401(4) . ?
C17 C22 1.500(4) . ?
C29 C30 1.399(4) . ?
C29 C32 1.498(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.397(4) . ?
C23 C26 1.493(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.379(5) . ?
C13 H13 0.9800 . ?
C13 C14 1.543(4) . ?
C13 C12 1.545(4) . ?
C13 B2 1.620(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.535(5) . ?
C9 C16 1.551(4) . ?
C9 B2 1.621(4) . ?
C30 H30 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.549(4) . ?
C5 H5 0.9800 . ?
C5 C4 1.541(5) . ?
C5 C6 1.547(5) . ?
C5 B1 1.623(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C32 1.536(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C26 1.533(4) . ?
C22 H22 0.9800 . ?
C22 C20 1.529(6) . ?
C22 C21 1.529(5) . ?
C26 H26 0.9800 . ?
C26 C28 1.530(5) . ?
C32 H32 0.9800 . ?
C32 C33 1.536(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.537(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.530(5) . ?
C1 H1A 0.9800 . ?
C1 B1 1.623(4) . ?
C1 C8 1.543(5) . ?
C1 C2 1.543(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.527(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.543(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C35 C36 1.383(5) . ?
C35 C38 1.501(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.540(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.384(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C36 H36 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.547(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.531(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C38 1.528(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C38 H38 0.9800 . ?
C38 C39 1.471(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
O1 Ni1 N5 78.60(9) . . ?
O1 Ni1 N1 104.61(9) . . ?
O1 Ni1 N7 96.65(10) . . ?
O1 Ni1 N3 99.45(8) . . ?
N5 Ni1 N7 86.13(9) . . ?
N1 Ni1 N5 95.49(9) . . ?
N1 Ni1 N7 158.59(10) . . ?
N1 Ni1 N3 87.98(9) . . ?
N3 Ni1 N5 176.35(10) . . ?
N3 Ni1 N7 91.05(9) . . ?
Ni1 O1 H1 126.0(14) . . ?
B2 O1 Ni1 121.59(17) . . ?
B2 O1 H1 110.3(13) . . ?
N3 N4 B1 120.2(2) . . ?
C25 N4 N3 108.9(2) . . ?
C25 N4 B1 130.9(2) . . ?
N6 N5 Ni1 113.74(17) . . ?
C29 N5 Ni1 135.74(19) . . ?
C29 N5 N6 107.8(2) . . ?
N5 N6 B2 120.3(2) . . ?
C31 N6 N5 108.0(2) . . ?
C31 N6 B2 131.7(2) . . ?
N2 N1 Ni1 119.02(18) . . ?
C17 N1 Ni1 133.21(19) . . ?
C17 N1 N2 106.8(2) . . ?
N1 N2 B1 119.2(2) . . ?
C19 N2 N1 109.0(2) . . ?
C19 N2 B1 131.7(2) . . ?
N8 N7 Ni1 124.15(18) . . ?
C37 N7 Ni1 130.7(2) . . ?
C37 N7 N8 104.4(3) . . ?
N4 N3 Ni1 118.41(17) . . ?
C23 N3 Ni1 133.68(19) . . ?
C23 N3 N4 107.4(2) . . ?
N7 N8 H8 123.6 . . ?
C35 N8 N7 112.7(2) . . ?
C35 N8 H8 123.6 . . ?
N4 C25 H25 125.5 . . ?
N4 C25 C24 109.1(2) . . ?
C24 C25 H25 125.5 . . ?
N1 C17 C18 110.1(2) . . ?
N1 C17 C22 122.0(3) . . ?
C18 C17 C22 127.9(3) . . ?
N5 C29 C30 109.6(3) . . ?
N5 C29 C32 122.0(2) . . ?
C30 C29 C32 128.3(3) . . ?
C25 C24 H24 127.4 . . ?
C25 C24 C23 105.3(2) . . ?
C23 C24 H24 127.4 . . ?
N3 C23 C24 109.3(3) . . ?
N3 C23 C26 122.7(2) . . ?
C24 C23 C26 127.8(3) . . ?
C17 C18 H18 127.7 . . ?
C19 C18 C17 104.5(3) . . ?
C19 C18 H18 127.7 . . ?
N2 C19 C18 109.5(3) . . ?
N2 C19 H19 125.2 . . ?
C18 C19 H19 125.2 . . ?
N6 C31 H31 125.2 . . ?
N6 C31 C30 109.7(3) . . ?
C30 C31 H31 125.2 . . ?
C14 C13 H13 108.3 . . ?
C14 C13 C12 111.9(2) . . ?
C14 C13 B2 111.2(2) . . ?
C12 C13 H13 108.3 . . ?
C12 C13 B2 108.7(2) . . ?
B2 C13 H13 108.3 . . ?
C10 C9 H9 108.5 . . ?
C10 C9 C16 112.1(3) . . ?
C10 C9 B2 108.3(3) . . ?
C16 C9 H9 108.5 . . ?
C16 C9 B2 111.0(2) . . ?
B2 C9 H9 108.5 . . ?
C29 C30 H30 127.6 . . ?
C31 C30 C29 104.8(3) . . ?
C31 C30 H30 127.6 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C13 C14 C15 114.9(2) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C4 C5 H5 108.8 . . ?
C4 C5 C6 109.8(3) . . ?
C4 C5 B1 109.9(2) . . ?
C6 C5 H5 108.8 . . ?
C6 C5 B1 110.9(3) . . ?
B1 C5 H5 108.8 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C20 110.8(3) . . ?
C17 C22 C21 111.3(3) . . ?
C20 C22 H22 107.8 . . ?
C20 C22 C21 111.1(3) . . ?
C21 C22 H22 107.8 . . ?
C23 C26 C27 109.4(3) . . ?
C23 C26 H26 108.5 . . ?
C23 C26 C28 111.8(2) . . ?
C27 C26 H26 108.5 . . ?
C28 C26 C27 110.0(3) . . ?
C28 C26 H26 108.5 . . ?
C29 C32 C34 111.1(3) . . ?
C29 C32 H32 108.1 . . ?
C29 C32 C33 110.5(2) . . ?
C34 C32 H32 108.1 . . ?
C33 C32 C34 110.8(3) . . ?
C33 C32 H32 108.1 . . ?
C14 C15 H15A 108.2 . . ?
C14 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C14 116.3(2) . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 C5 114.2(3) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
B1 C1 H1A 108.0 . . ?
C8 C1 H1A 108.0 . . ?
C8 C1 B1 108.4(2) . . ?
C2 C1 H1A 108.0 . . ?
C2 C1 B1 109.3(3) . . ?
C2 C1 C8 114.9(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 C9 114.8(3) . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C11 C12 C13 115.3(3) . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C9 C16 H16A 108.2 . . ?
C9 C16 H16B 108.2 . . ?
C15 C16 C9 116.3(3) . . ?
C15 C16 H16A 108.2 . . ?
C15 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
N8 C35 C36 105.4(3) . . ?
N8 C35 C38 122.1(3) . . ?
C36 C35 C38 132.5(3) . . ?
C5 C6 H6A 107.9 . . ?
C5 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C7 C6 C5 117.5(3) . . ?
C7 C6 H6A 107.9 . . ?
C7 C6 H6B 107.9 . . ?
N7 C37 H37 124.3 . . ?
N7 C37 C36 111.4(3) . . ?
C36 C37 H37 124.3 . . ?
C10 C11 C12 114.7(3) . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C35 C36 C37 106.0(3) . . ?
C35 C36 H36 127.0 . . ?
C37 C36 H36 127.0 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C4 C3 C2 113.3(3) . . ?
H3A C3 H3B 107.7 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
N4 B1 N2 103.2(2) . . ?
N4 B1 C5 112.3(2) . . ?
N4 B1 C1 110.9(3) . . ?
N2 B1 C5 114.5(3) . . ?
N2 B1 C1 110.8(2) . . ?
C5 B1 C1 105.4(2) . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C8 H8A 108.7 . . ?
C1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C7 C8 C1 114.3(4) . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
O1 B2 N6 101.0(2) . . ?
O1 B2 C13 111.9(2) . . ?
O1 B2 C9 112.4(2) . . ?
N6 B2 C13 112.6(2) . . ?
N6 B2 C9 112.9(2) . . ?
C13 B2 C9 106.2(2) . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
C8 C7 C6 114.9(3) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
C1 C2 C3 116.0(3) . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C35 C38 C40 109.5(3) . . ?
C35 C38 H38 104.4 . . ?
C40 C38 H38 104.4 . . ?
C39 C38 C35 110.0(4) . . ?
C39 C38 C40 122.4(5) . . ?
C39 C38 H38 104.4 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.415
_oxdiff_exptl_absorpt_empirical_full_min 0.253
