# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Compound_trans_14a
_database_code_depnum_ccdc_archive 'CCDC 2328052'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H38 B2 N6 Ni'
_chemical_formula_sum            'C20 H38 B2 N6 Ni'
_chemical_formula_weight         442.87

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   9.98310(10)
_cell_length_b                   12.2036(2)
_cell_length_c                   10.58230(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.0070(10)
_cell_angle_gamma                90
_cell_volume                     1279.61(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10438
_cell_measurement_theta_min      4.4850
_cell_measurement_theta_max      76.7830

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    1.204
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            12539
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.462
_diffrn_reflns_theta_max         70.071
_diffrn_reflns_theta_full        70.071
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2430
_reflns_number_gt                2314
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+0.3387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2430
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.34508(12) 0.42008(10) 0.42042(12) 0.0261(3) Uani 1 1 d . . . . .
N1_1 N 0.32863(10) 0.31050(8) 0.42427(10) 0.0276(2) Uani 1 1 d . . . . .
N2_1 N 0.22885(11) 0.45913(9) 0.35778(11) 0.0293(2) Uani 1 1 d . . . . .
C3_1 C 0.13999(13) 0.37402(11) 0.32338(14) 0.0344(3) Uani 1 1 d . . . . .
H3_1 H 0.051689 0.380383 0.279032 0.041 Uiso 1 1 calc R U . . .
C4_1 C 0.43187(13) 0.23232(10) 0.47999(13) 0.0307(3) Uani 1 1 d . . . . .
H4_1 H 0.506082 0.274842 0.529726 0.037 Uiso 1 1 calc R U . . .
C5_1 C 0.37212(16) 0.15507(12) 0.57089(14) 0.0401(3) Uani 1 1 d . . . . .
H5A_1 H 0.444140 0.110260 0.616028 0.060 Uiso 1 1 calc R U . . .
H5B_1 H 0.305444 0.107312 0.522653 0.060 Uiso 1 1 calc R U . . .
H5C_1 H 0.328239 0.197830 0.632597 0.060 Uiso 1 1 calc R U . . .
C6_1 C 0.49102(16) 0.17142(12) 0.37421(15) 0.0409(3) Uani 1 1 d . . . . .
H6A_1 H 0.558874 0.118927 0.411599 0.061 Uiso 1 1 calc R U . . .
H6B_1 H 0.533342 0.223971 0.321346 0.061 Uiso 1 1 calc R U . . .
H6C_1 H 0.418934 0.132137 0.321544 0.061 Uiso 1 1 calc R U . . .
C7_1 C 0.19765(13) 0.57594(11) 0.33094(13) 0.0320(3) Uani 1 1 d . . . . .
H7_1 H 0.281714 0.619499 0.355139 0.038 Uiso 1 1 calc R U . . .
C8_1 C 0.09033(15) 0.61593(11) 0.41079(14) 0.0378(3) Uani 1 1 d . . . . .
H8A_1 H 0.077003 0.694929 0.398285 0.057 Uiso 1 1 calc R U . . .
H8B_1 H 0.119689 0.601040 0.500917 0.057 Uiso 1 1 calc R U . . .
H8C_1 H 0.005258 0.577538 0.384525 0.057 Uiso 1 1 calc R U . . .
C9_1 C 0.15404(15) 0.59219(12) 0.18873(14) 0.0396(3) Uani 1 1 d . . . . .
H9A_1 H 0.144488 0.670674 0.170172 0.059 Uiso 1 1 calc R U . . .
H9B_1 H 0.067372 0.555488 0.164640 0.059 Uiso 1 1 calc R U . . .
H9C_1 H 0.222286 0.560839 0.140138 0.059 Uiso 1 1 calc R U . . .
C2_1 C 0.20223(13) 0.28086(11) 0.36456(13) 0.0332(3) Uani 1 1 d . . . . .
H2_1 H 0.166715 0.208727 0.354760 0.040 Uiso 1 1 calc R U . . .
Ni1_2 Ni 0.500000 0.500000 0.500000 0.02420(12) Uani 1 2 d S . P . .
B1_2 B 0.23681(17) 0.58920(16) 0.80830(17) 0.0410(4) Uani 1 1 d . . . . .
H2_2 H 0.169(2) 0.650(2) 0.765(2) 0.076(7) Uiso 1 1 d . . . . .
H1_2 H 0.296(3) 0.625(2) 0.888(3) 0.090(8) Uiso 1 1 d . . . . .
C1_2 C 0.33197(13) 0.56174(11) 0.70257(13) 0.0314(3) Uani 1 1 d . . . . .
N1_2 N 0.39814(11) 0.54115(9) 0.62760(10) 0.0287(2) Uani 1 1 d . . . . .
H1 H 0.1730(19) 0.5200(15) 0.8432(18) 0.044(5) Uiso 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
C1_1 N1_1 1.3485(16) . ?
C1_1 N2_1 1.3510(16) . ?
C1_1 Ni1_2 1.9325(12) . ?
N1_1 C2_1 1.3884(16) . ?
N1_1 C4_1 1.4738(16) . ?
N2_1 C3_1 1.3854(17) . ?
N2_1 C7_1 1.4792(17) . ?
C3_1 C2_1 1.343(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.5198(19) . ?
C4_1 C6_1 1.5217(19) . ?
C4_1 H4_1 1.0000 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 C8_1 1.5235(19) . ?
C7_1 C9_1 1.528(2) . ?
C7_1 H7_1 1.0000 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C2_1 H2_1 0.9500 . ?
Ni1_2 N1_2 1.8559(11) 3_666 ?
Ni1_2 N1_2 1.8559(11) . ?
B1_2 C1_2 1.589(2) . ?
B1_2 H2_2 1.07(2) . ?
B1_2 H1_2 1.06(3) . ?
B1_2 H1 1.146(19) . ?
C1_2 N1_2 1.1211(18) . ?

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_1 C1_1 N2_1 105.32(11) . . ?
N1_1 C1_1 Ni1_2 125.54(9) . . ?
N2_1 C1_1 Ni1_2 129.02(9) . . ?
C1_1 N1_1 C2_1 110.60(11) . . ?
C1_1 N1_1 C4_1 124.91(11) . . ?
C2_1 N1_1 C4_1 124.46(11) . . ?
C1_1 N2_1 C3_1 110.40(11) . . ?
C1_1 N2_1 C7_1 125.61(11) . . ?
C3_1 N2_1 C7_1 123.98(11) . . ?
C2_1 C3_1 N2_1 107.06(11) . . ?
C2_1 C3_1 H3_1 126.5 . . ?
N2_1 C3_1 H3_1 126.5 . . ?
N1_1 C4_1 C5_1 110.21(11) . . ?
N1_1 C4_1 C6_1 109.70(11) . . ?
C5_1 C4_1 C6_1 112.35(12) . . ?
N1_1 C4_1 H4_1 108.2 . . ?
C5_1 C4_1 H4_1 108.2 . . ?
C6_1 C4_1 H4_1 108.2 . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C4_1 C6_1 H6A_1 109.5 . . ?
C4_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C4_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
N2_1 C7_1 C8_1 110.37(11) . . ?
N2_1 C7_1 C9_1 110.02(11) . . ?
C8_1 C7_1 C9_1 111.69(12) . . ?
N2_1 C7_1 H7_1 108.2 . . ?
C8_1 C7_1 H7_1 108.2 . . ?
C9_1 C7_1 H7_1 108.2 . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C7_1 C9_1 H9A_1 109.5 . . ?
C7_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C7_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C3_1 C2_1 N1_1 106.62(11) . . ?
C3_1 C2_1 H2_1 126.7 . . ?
N1_1 C2_1 H2_1 126.7 . . ?
N1_2 Ni1_2 N1_2 180.0 3_666 . ?
N1_2 Ni1_2 C1_1 88.46(5) 3_666 3_666 ?
N1_2 Ni1_2 C1_1 91.54(5) . 3_666 ?
N1_2 Ni1_2 C1_1 91.54(5) 3_666 . ?
N1_2 Ni1_2 C1_1 88.46(5) . . ?
C1_1 Ni1_2 C1_1 180.0 3_666 . ?
C1_2 B1_2 H2_2 104.1(12) . . ?
C1_2 B1_2 H1_2 109.0(14) . . ?
H2_2 B1_2 H1_2 108.8(18) . . ?
C1_2 B1_2 H1 118.4(9) . . ?
H2_2 B1_2 H1 107.6(15) . . ?
H1_2 B1_2 H1 108.6(17) . . ?
N1_2 C1_2 B1_2 179.08(15) . . ?
C1_2 N1_2 Ni1_2 176.35(11) . . ?

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
N2_1 C1_1 N1_1 C2_1 -0.19(14) . . . . ?
Ni1_2 C1_1 N1_1 C2_1 176.02(9) . . . . ?
N2_1 C1_1 N1_1 C4_1 177.81(11) . . . . ?
Ni1_2 C1_1 N1_1 C4_1 -5.97(17) . . . . ?
N1_1 C1_1 N2_1 C3_1 0.34(14) . . . . ?
Ni1_2 C1_1 N2_1 C3_1 -175.69(9) . . . . ?
N1_1 C1_1 N2_1 C7_1 179.20(11) . . . . ?
Ni1_2 C1_1 N2_1 C7_1 3.16(18) . . . . ?
C1_1 N2_1 C3_1 C2_1 -0.37(16) . . . . ?
C7_1 N2_1 C3_1 C2_1 -179.25(12) . . . . ?
C1_1 N1_1 C4_1 C5_1 130.05(13) . . . . ?
C2_1 N1_1 C4_1 C5_1 -52.21(16) . . . . ?
C1_1 N1_1 C4_1 C6_1 -105.75(14) . . . . ?
C2_1 N1_1 C4_1 C6_1 71.99(16) . . . . ?
C1_1 N2_1 C7_1 C8_1 -109.80(14) . . . . ?
C3_1 N2_1 C7_1 C8_1 68.91(16) . . . . ?
C1_1 N2_1 C7_1 C9_1 126.50(13) . . . . ?
C3_1 N2_1 C7_1 C9_1 -54.79(16) . . . . ?
N2_1 C3_1 C2_1 N1_1 0.23(16) . . . . ?
C1_1 N1_1 C2_1 C3_1 -0.03(15) . . . . ?
C4_1 N1_1 C2_1 C3_1 -178.05(12) . . . . ?

_refine_diff_density_max         0.214
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_Compound_cis_11c
_database_code_depnum_ccdc_archive 'CCDC 2328054'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H33 B Br N7 Ni'
_chemical_formula_sum            'C21 H33 B Br N7 Ni'
_chemical_formula_weight         532.94

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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.4701(9)
_cell_length_b                   8.9526(3)
_cell_length_c                   23.2828(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.051(3)
_cell_angle_gamma                90
_cell_volume                     5279.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7883
_cell_measurement_theta_min      1.9460
_cell_measurement_theta_max      75.1130

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    2.988
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            17417
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.490
_diffrn_reflns_theta_max         67.067
_diffrn_reflns_theta_full        67.067
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4654
_reflns_number_gt                4246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0886P)²+15.8742P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4654
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.30958(2) 0.07561(5) 0.63773(2) 0.03782(17) Uani 1 1 d . . . . .
C1 C 0.37284(16) 0.1677(5) 0.78183(17) 0.0385(9) Uani 1 1 d . . . . .
B1 B 0.3720(2) 0.0795(7) 0.8418(2) 0.0464(12) Uani 1 1 d . . . . .
H1 H 0.3351(17) 0.011(5) 0.8401(17) 0.032(10) Uiso 1 1 d . . . . .
N1 N 0.36980(12) 0.2257(4) 0.73816(13) 0.0332(7) Uani 1 1 d . . . . .
Ni1 Ni 0.36159(2) 0.28804(7) 0.66014(2) 0.02521(19) Uani 1 1 d . . . . .
N3 N 0.3707(3) 0.2833(6) 0.9271(2) 0.093(2) Uani 1 1 d . . . . .
C3 C 0.3722(2) 0.1996(6) 0.89141(19) 0.0534(13) Uani 1 1 d . . . . .
N2 N 0.4549(2) -0.1089(6) 0.8594(2) 0.0764(16) Uani 1 1 d . . . . .
C2 C 0.42105(19) -0.0273(5) 0.85217(16) 0.0430(10) Uani 1 1 d . . . . .
N4 N 0.36372(12) 0.5877(4) 0.70804(13) 0.0293(7) Uani 1 1 d . . . . .
C4 C 0.38857(13) 0.4827(4) 0.67802(13) 0.0240(7) Uani 1 1 d . . . . .
N5 N 0.43275(11) 0.5523(4) 0.66455(12) 0.0274(6) Uani 1 1 d . . . . .
C5 C 0.39158(15) 0.7193(5) 0.71179(16) 0.0353(9) Uani 1 1 d . . . . .
H5 H 0.381904 0.808889 0.729846 0.042 Uiso 1 1 calc R U . . .
N7 N 0.39098(11) 0.2526(3) 0.54435(12) 0.0266(6) Uani 1 1 d . . . . .
C7 C 0.31462(15) 0.5634(5) 0.73660(16) 0.0337(8) Uani 1 1 d . . . . .
H7 H 0.299128 0.464830 0.723724 0.040 Uiso 1 1 calc R U . . .
N6 N 0.32949(12) 0.4172(3) 0.54691(12) 0.0273(6) Uani 1 1 d . . . . .
C6 C 0.43559(16) 0.6968(5) 0.68475(16) 0.0344(8) Uani 1 1 d . . . . .
H6 H 0.462926 0.766947 0.680590 0.041 Uiso 1 1 calc R U . . .
C9 C 0.27461(16) 0.6845(5) 0.71901(17) 0.0395(9) Uani 1 1 d . . . . .
H9A H 0.242899 0.668476 0.738678 0.059 Uiso 1 1 calc R U . . .
H9B H 0.265202 0.680980 0.677120 0.059 Uiso 1 1 calc R U . . .
H9C H 0.289823 0.782310 0.729848 0.059 Uiso 1 1 calc R U . . .
C8 C 0.32804(16) 0.5592(6) 0.80179(17) 0.0408(10) Uani 1 1 d . . . . .
H8A H 0.295825 0.541137 0.820329 0.061 Uiso 1 1 calc R U . . .
H8B H 0.343506 0.655026 0.815044 0.061 Uiso 1 1 calc R U . . .
H8C H 0.353423 0.478822 0.811993 0.061 Uiso 1 1 calc R U . . .
C10 C 0.47365(14) 0.4830(5) 0.63222(15) 0.0302(8) Uani 1 1 d . . . . .
H10 H 0.462949 0.377652 0.622823 0.036 Uiso 1 1 calc R U . . .
C11 C 0.52662(15) 0.4806(6) 0.66947(18) 0.0452(11) Uani 1 1 d . . . . .
H11A H 0.552684 0.427745 0.648934 0.068 Uiso 1 1 calc R U . . .
H11B H 0.522650 0.429305 0.705940 0.068 Uiso 1 1 calc R U . . .
H11C H 0.538576 0.583311 0.677485 0.068 Uiso 1 1 calc R U . . .
C12 C 0.47677(17) 0.5669(5) 0.57596(16) 0.0365(9) Uani 1 1 d . . . . .
H12A H 0.502474 0.517991 0.553709 0.055 Uiso 1 1 calc R U . . .
H12B H 0.487843 0.670149 0.584395 0.055 Uiso 1 1 calc R U . . .
H12C H 0.442003 0.566751 0.553478 0.055 Uiso 1 1 calc R U . . .
C13 C 0.36066(13) 0.3242(4) 0.58059(14) 0.0260(7) Uani 1 1 d . . . . .
C14 C 0.34016(16) 0.4060(5) 0.48996(15) 0.0331(8) Uani 1 1 d . . . . .
H14 H 0.323582 0.460975 0.458159 0.040 Uiso 1 1 calc R U . . .
C15 C 0.37794(15) 0.3040(5) 0.48804(15) 0.0326(8) Uani 1 1 d . . . . .
H15 H 0.393192 0.272159 0.454601 0.039 Uiso 1 1 calc R U . . .
C16 C 0.28876(14) 0.5146(5) 0.56753(15) 0.0309(8) Uani 1 1 d . . . . .
H16 H 0.287795 0.494920 0.609680 0.037 Uiso 1 1 calc R U . . .
C17 C 0.30350(18) 0.6765(5) 0.56058(17) 0.0406(9) Uani 1 1 d . . . . .
H17A H 0.275619 0.740487 0.573059 0.061 Uiso 1 1 calc R U . . .
H17B H 0.307616 0.696646 0.519927 0.061 Uiso 1 1 calc R U . . .
H17C H 0.336821 0.697381 0.584246 0.061 Uiso 1 1 calc R U . . .
C18 C 0.23505(16) 0.4736(6) 0.53672(18) 0.0429(10) Uani 1 1 d . . . . .
H18A H 0.207539 0.531375 0.553114 0.064 Uiso 1 1 calc R U . . .
H18B H 0.228594 0.366717 0.541714 0.064 Uiso 1 1 calc R U . . .
H18C H 0.234400 0.496336 0.495474 0.064 Uiso 1 1 calc R U . . .
C19 C 0.42841(14) 0.1307(5) 0.56006(15) 0.0305(8) Uani 1 1 d . . . . .
H19 H 0.433653 0.124012 0.603159 0.037 Uiso 1 1 calc R U . . .
C20 C 0.48205(15) 0.1647(5) 0.53865(17) 0.0368(9) Uani 1 1 d . . . . .
H20A H 0.506419 0.081916 0.548946 0.055 Uiso 1 1 calc R U . . .
H20B H 0.496449 0.256899 0.556723 0.055 Uiso 1 1 calc R U . . .
H20C H 0.477579 0.176982 0.496591 0.055 Uiso 1 1 calc R U . . .
C21 C 0.40603(15) -0.0170(5) 0.53700(18) 0.0358(9) Uani 1 1 d . . . . .
H21A H 0.429937 -0.098115 0.550777 0.054 Uiso 1 1 calc R U . . .
H21B H 0.402315 -0.014971 0.494682 0.054 Uiso 1 1 calc R U . . .
H21C H 0.371371 -0.033268 0.550626 0.054 Uiso 1 1 calc R U . . .


_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 Ni1 2.3449(7) . ?
C1 N1 1.137(5) . ?
C1 B1 1.606(6) . ?
B1 C2 1.572(7) . ?
B1 C3 1.578(8) . ?
B1 H1 1.12(4) . ?
N1 Ni1 1.891(3) . ?
Ni1 C13 1.878(3) . ?
Ni1 C4 1.904(4) . ?
N3 C3 1.122(7) . ?
N2 C2 1.129(6) . ?
N4 C4 1.366(5) . ?
N4 C5 1.373(5) . ?
N4 C7 1.493(5) . ?
C4 N5 1.352(5) . ?
N5 C6 1.376(5) . ?
N5 C10 1.484(5) . ?
C5 C6 1.357(6) . ?
C5 H5 0.9500 . ?
N7 C13 1.363(5) . ?
N7 C15 1.396(5) . ?
N7 C19 1.470(5) . ?
C7 C9 1.514(6) . ?
C7 C8 1.520(5) . ?
C7 H7 1.0000 . ?
N6 C13 1.344(5) . ?
N6 C14 1.385(5) . ?
N6 C16 1.474(5) . ?
C6 H6 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C12 1.519(5) . ?
C10 C11 1.525(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.331(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.510(6) . ?
C16 C18 1.521(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.515(6) . ?
C19 C20 1.534(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 B1 174.8(4) . . ?
C2 B1 C3 111.1(4) . . ?
C2 B1 C1 110.4(4) . . ?
C3 B1 C1 107.6(4) . . ?
C2 B1 H1 109(2) . . ?
C3 B1 H1 110(2) . . ?
C1 B1 H1 109(2) . . ?
C1 N1 Ni1 169.8(4) . . ?
C13 Ni1 N1 170.78(15) . . ?
C13 Ni1 C4 91.40(15) . . ?
N1 Ni1 C4 93.40(14) . . ?
C13 Ni1 Br1 88.42(11) . . ?
N1 Ni1 Br1 88.69(11) . . ?
C4 Ni1 Br1 166.86(11) . . ?
N3 C3 B1 177.6(7) . . ?
N2 C2 B1 177.1(6) . . ?
C4 N4 C5 111.0(3) . . ?
C4 N4 C7 125.7(3) . . ?
C5 N4 C7 123.2(3) . . ?
N5 C4 N4 104.1(3) . . ?
N5 C4 Ni1 131.4(3) . . ?
N4 C4 Ni1 124.5(3) . . ?
C4 N5 C6 111.7(3) . . ?
C4 N5 C10 124.8(3) . . ?
C6 N5 C10 123.5(3) . . ?
C6 C5 N4 106.8(3) . . ?
C6 C5 H5 126.6 . . ?
N4 C5 H5 126.6 . . ?
C13 N7 C15 109.4(3) . . ?
C13 N7 C19 126.2(3) . . ?
C15 N7 C19 124.2(3) . . ?
N4 C7 C9 110.3(3) . . ?
N4 C7 C8 109.7(3) . . ?
C9 C7 C8 111.2(3) . . ?
N4 C7 H7 108.5 . . ?
C9 C7 H7 108.5 . . ?
C8 C7 H7 108.5 . . ?
C13 N6 C14 110.5(3) . . ?
C13 N6 C16 124.7(3) . . ?
C14 N6 C16 124.8(3) . . ?
C5 C6 N5 106.4(3) . . ?
C5 C6 H6 126.8 . . ?
N5 C6 H6 126.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C10 C12 109.5(3) . . ?
N5 C10 C11 110.1(3) . . ?
C12 C10 C11 112.0(3) . . ?
N5 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 N7 105.6(3) . . ?
N6 C13 Ni1 128.9(3) . . ?
N7 C13 Ni1 125.5(3) . . ?
C15 C14 N6 107.3(3) . . ?
C15 C14 H14 126.4 . . ?
N6 C14 H14 126.4 . . ?
C14 C15 N7 107.2(3) . . ?
C14 C15 H15 126.4 . . ?
N7 C15 H15 126.4 . . ?
N6 C16 C17 110.0(3) . . ?
N6 C16 C18 109.4(3) . . ?
C17 C16 C18 113.7(3) . . ?
N6 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 C21 110.5(3) . . ?
N7 C19 C20 110.4(3) . . ?
C21 C19 C20 111.9(3) . . ?
N7 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         1.089
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_Compound_trans_12b
_database_code_depnum_ccdc_archive 'CCDC 2328053'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H50 B Br N6 Ni, C4 H8 O'
_chemical_formula_sum            'C48 H58 B Br N6 Ni O'
_chemical_formula_weight         884.40

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'
O O 0.0492 0.0322 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.7733(2)
_cell_length_b                   12.1983(2)
_cell_length_c                   34.4222(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4523.63(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14944
_cell_measurement_theta_min      3.8180
_cell_measurement_theta_max      76.7270

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.972
_shelx_estimated_absorpt_T_min   0.608
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_T_min  0.53034
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            23816
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.567
_diffrn_reflns_theta_max         77.144
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             8673
_reflns_number_gt                8096
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.684
_reflns_Friedel_fraction_max     0.831
_reflns_Friedel_fraction_full    0.881

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+1.3034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.309(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8673
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.001

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
O0 O 1.0395(4) 0.7627(5) 0.49143(13) 0.0723(16) Uani 1 1 d . . . . .
Br01 Br 0.70664(4) 0.35221(3) 0.43415(2) 0.02386(11) Uani 1 1 d . . . . .
Ni02 Ni 0.71027(6) 0.30463(5) 0.36930(2) 0.01499(14) Uani 1 1 d . . . . .
N003 N 0.4402(3) 0.3543(3) 0.37719(9) 0.0168(6) Uani 1 1 d . . . . .
N004 N 0.8874(3) 0.1225(3) 0.37770(10) 0.0225(7) Uani 1 1 d . . . . .
N005 N 0.5364(3) 0.4751(3) 0.34346(9) 0.0178(6) Uani 1 1 d . . . . .
N006 N 0.9805(3) 0.2760(3) 0.38445(10) 0.0209(7) Uani 1 1 d . . . . .
N007 N 0.7143(3) 0.2682(3) 0.31670(10) 0.0210(6) Uani 1 1 d . . . . .
C008 C 0.3979(3) 0.1562(3) 0.38191(11) 0.0206(8) Uani 1 1 d . . . . .
C009 C 0.3527(4) 0.4318(3) 0.36619(12) 0.0210(8) Uani 1 1 d . . . . .
H009 H 0.266661 0.431220 0.372264 0.025 Uiso 1 1 calc R U . . .
C00A C 0.5540(3) 0.3798(3) 0.36281(11) 0.0179(8) Uani 1 1 d . . . . .
N00B N 0.8159(4) 0.3775(4) 0.19343(13) 0.0447(11) Uani 1 1 d . . . . .
C00C C 0.4062(3) 0.2580(3) 0.39990(12) 0.0189(8) Uani 1 1 d . . . . .
C00D C 0.7192(4) 0.6135(3) 0.38396(11) 0.0248(8) Uani 1 1 d . . . . .
H00A H 0.732324 0.691032 0.390200 0.037 Uiso 1 1 calc R U . . .
H00B H 0.787401 0.569866 0.394743 0.037 Uiso 1 1 calc R U . . .
H00C H 0.640438 0.588923 0.395208 0.037 Uiso 1 1 calc R U . . .
C00E C 0.4131(4) 0.5079(3) 0.34532(12) 0.0219(8) Uani 1 1 d . . . . .
H00E H 0.378240 0.571869 0.333984 0.026 Uiso 1 1 calc R U . . .
C00F C 0.7933(4) 0.0400(3) 0.37026(11) 0.0194(7) Uani 1 1 d . . . . .
C00G C 1.0113(3) 0.3913(3) 0.38690(12) 0.0194(8) Uani 1 1 d . . . . .
C00H C 1.0204(3) 0.4534(3) 0.35309(12) 0.0189(8) Uani 1 1 d . . . . .
C00I C 0.7154(4) 0.5992(3) 0.34050(11) 0.0205(7) Uani 1 1 d . . . . .
C00J C 0.6953(4) -0.0830(3) 0.32603(12) 0.0246(8) Uani 1 1 d . . . . .
H00J H 0.688997 -0.114790 0.300917 0.029 Uiso 1 1 calc R U . . .
C00K C 0.8670(3) 0.2314(3) 0.37764(11) 0.0192(8) Uani 1 1 d . . . . .
C00L C 0.9900(4) 0.4084(4) 0.31331(12) 0.0267(9) Uani 1 1 d . . . . .
H00D H 1.046821 0.439986 0.294090 0.040 Uiso 1 1 calc R U . . .
H00F H 0.904385 0.427503 0.306523 0.040 Uiso 1 1 calc R U . . .
H00G H 0.999197 0.328451 0.313508 0.040 Uiso 1 1 calc R U . . .
C00M C 0.7123(4) 0.0092(3) 0.40006(11) 0.0220(8) Uani 1 1 d . . . . .
C00N C 0.7753(4) 0.3122(4) 0.21366(13) 0.0329(10) Uani 1 1 d . . . . .
C00P C 0.3537(4) 0.0680(3) 0.40420(12) 0.0222(8) Uani 1 1 d . . . . .
H00P H 0.347154 -0.002404 0.392543 0.027 Uiso 1 1 calc R U . . .
C00Q C 0.6090(4) -0.1132(3) 0.35478(13) 0.0238(8) Uani 1 1 d . . . . .
C00R C 0.6220(4) -0.0683(3) 0.39131(13) 0.0241(8) Uani 1 1 d . . . . .
H00R H 0.566952 -0.091201 0.411297 0.029 Uiso 1 1 calc R U . . .
C00S C 1.0592(4) 0.5619(3) 0.35651(12) 0.0214(8) Uani 1 1 d . . . . .
H00S H 1.066854 0.605290 0.333721 0.026 Uiso 1 1 calc R U . . .
C00T C 1.0696(4) 0.1950(4) 0.38841(15) 0.0313(10) Uani 1 1 d . . . . .
H00T H 1.155612 0.205927 0.393121 0.038 Uiso 1 1 calc R U . . .
C00U C 1.0870(4) 0.6084(3) 0.39236(12) 0.0234(8) Uani 1 1 d . . . . .
C00V C 0.7893(4) -0.0080(3) 0.33331(12) 0.0240(8) Uani 1 1 d . . . . .
C00W C 0.3725(3) 0.2738(3) 0.43873(12) 0.0205(8) Uani 1 1 d . . . . .
C00X C 0.5056(4) -0.1914(4) 0.34533(15) 0.0327(10) Uani 1 1 d . . . . .
H00H H 0.429400 -0.150099 0.340174 0.049 Uiso 1 1 calc R U . . .
H00I H 0.492204 -0.240939 0.367355 0.049 Uiso 1 1 calc R U . . .
H00K H 0.527893 -0.234343 0.322286 0.049 Uiso 1 1 calc R U . . .
C00Y C 0.4315(4) 0.1392(4) 0.34008(12) 0.0269(9) Uani 1 1 d . . . . .
H00L H 0.403800 0.202428 0.324808 0.040 Uiso 1 1 calc R U . . .
H00M H 0.390950 0.072684 0.330405 0.040 Uiso 1 1 calc R U . . .
H00N H 0.521723 0.131414 0.337693 0.040 Uiso 1 1 calc R U . . .
C00Z C 1.0119(4) 0.0984(4) 0.38436(15) 0.0322(10) Uani 1 1 d . . . . .
H00Z H 1.048555 0.027643 0.385752 0.039 Uiso 1 1 calc R U . . .
C010 C 0.5252(4) 0.4573(4) 0.26034(13) 0.0285(9) Uani 1 1 d . . . . .
H01A H 0.448344 0.500104 0.259076 0.043 Uiso 1 1 calc R U . . .
H01B H 0.510215 0.389367 0.274777 0.043 Uiso 1 1 calc R U . . .
H01C H 0.552875 0.439580 0.233954 0.043 Uiso 1 1 calc R U . . .
C011 C 1.0764(4) 0.5440(4) 0.42559(12) 0.0251(9) Uani 1 1 d . . . . .
H011 H 1.094305 0.575463 0.450205 0.030 Uiso 1 1 calc R U . . .
C012 C 0.6294(4) 0.5329(3) 0.32151(11) 0.0187(7) Uani 1 1 d . . . . .
C013 C 1.0399(4) 0.4339(3) 0.42359(12) 0.0220(8) Uani 1 1 d . . . . .
C014 C 0.7122(5) 0.5820(3) 0.25955(12) 0.0264(8) Uani 1 1 d . . . . .
H014 H 0.712271 0.575909 0.232037 0.032 Uiso 1 1 calc R U . . .
C015 C 0.3193(4) 0.0808(3) 0.44267(13) 0.0262(9) Uani 1 1 d . . . . .
C016 C 1.0340(4) 0.3664(4) 0.46023(13) 0.0276(9) Uani 1 1 d . . . . .
H01D H 0.960949 0.318586 0.459364 0.041 Uiso 1 1 calc R U . . .
H01E H 1.028164 0.415137 0.482779 0.041 Uiso 1 1 calc R U . . .
H01F H 1.109151 0.321467 0.462355 0.041 Uiso 1 1 calc R U . . .
C017 C 0.7215(5) 0.0546(4) 0.44072(12) 0.0335(10) Uani 1 1 d . . . . .
H01G H 0.808323 0.072161 0.446553 0.050 Uiso 1 1 calc R U . . .
H01H H 0.691142 -0.000018 0.459287 0.050 Uiso 1 1 calc R U . . .
H01I H 0.671127 0.121284 0.442723 0.050 Uiso 1 1 calc R U . . .
C018 C 0.6247(4) 0.5237(3) 0.28078(12) 0.0227(8) Uani 1 1 d . . . . .
C019 C 0.3791(4) 0.3849(4) 0.45813(13) 0.0256(9) Uani 1 1 d . . . . .
H01J H 0.456373 0.421582 0.450654 0.038 Uiso 1 1 calc R U . . .
H01K H 0.376985 0.375532 0.486400 0.038 Uiso 1 1 calc R U . . .
H01L H 0.308114 0.429469 0.449910 0.038 Uiso 1 1 calc R U . . .
C01A C 0.7995(4) 0.6571(3) 0.31747(12) 0.0241(8) Uani 1 1 d . . . . .
H01M H 0.858269 0.703740 0.329714 0.029 Uiso 1 1 calc R U . . .
C01B C 0.9166(6) 0.7788(6) 0.47847(17) 0.0511(14) Uani 1 1 d . . . . .
H01N H 0.880449 0.708465 0.469665 0.061 Uiso 1 1 calc R U . . .
H01O H 0.915322 0.830960 0.456433 0.061 Uiso 1 1 calc R U . . .
C01C C 0.7172(4) 0.2486(3) 0.28407(12) 0.0239(8) Uani 1 1 d . . . . .
C01D C 0.3288(4) 0.1844(4) 0.45952(12) 0.0236(8) Uani 1 1 d . . . . .
H01P H 0.304788 0.194022 0.485857 0.028 Uiso 1 1 calc R U . . .
C01E C 0.9277(5) 0.8078(4) 0.54700(15) 0.0363(10) Uani 1 1 d . . . . .
H01Q H 0.917800 0.867738 0.566155 0.044 Uiso 1 1 calc R U . . .
H01R H 0.911397 0.736765 0.559924 0.044 Uiso 1 1 calc R U . . .
C01F C 0.7999(4) 0.6489(3) 0.27737(12) 0.0277(8) Uani 1 1 d . . . . .
C01G C 0.8425(5) 0.8243(4) 0.51218(15) 0.0394(11) Uani 1 1 d . . . . .
H01S H 0.763717 0.783617 0.515546 0.047 Uiso 1 1 calc R U . . .
H01T H 0.823682 0.902925 0.508254 0.047 Uiso 1 1 calc R U . . .
C01H C 0.8857(4) 0.0170(4) 0.30305(14) 0.0332(10) Uani 1 1 d . . . . .
H01U H 0.852101 0.000896 0.277214 0.050 Uiso 1 1 calc R U . . .
H01V H 0.959399 -0.028198 0.307668 0.050 Uiso 1 1 calc R U . . .
H01W H 0.908432 0.094710 0.304515 0.050 Uiso 1 1 calc R U . . .
C01I C 1.0547(5) 0.8099(5) 0.52885(15) 0.0429(12) Uani 1 1 d . . . . .
H01X H 1.085717 0.886021 0.526754 0.052 Uiso 1 1 calc R U . . .
H019 H 1.114110 0.766576 0.544539 0.052 Uiso 1 1 calc R U . . .
C01J C 1.1278(5) 0.7269(4) 0.39481(15) 0.0349(10) Uani 1 1 d . . . . .
H01Y H 1.211616 0.734219 0.384060 0.052 Uiso 1 1 calc R U . . .
H01Z H 1.127897 0.750433 0.422032 0.052 Uiso 1 1 calc R U . . .
H010 H 1.070264 0.772825 0.379924 0.052 Uiso 1 1 calc R U . . .
C01K C 0.2690(5) -0.0147(4) 0.46602(15) 0.0413(12) Uani 1 1 d . . . . .
H012 H 0.188836 -0.037568 0.455256 0.062 Uiso 1 1 calc R U . . .
H013 H 0.258007 0.007737 0.493137 0.062 Uiso 1 1 calc R U . . .
H015 H 0.327541 -0.076106 0.464764 0.062 Uiso 1 1 calc R U . . .
B01L B 0.7165(6) 0.2175(4) 0.23911(14) 0.0314(11) Uani 1 1 d . . . . .
H1 H 0.777(6) 0.135(5) 0.2333(16) 0.047 Uiso 1 1 d . U . . .
H2 H 0.625(6) 0.206(5) 0.2311(18) 0.047 Uiso 1 1 d . U . . .
C01M C 0.8921(5) 0.7120(4) 0.25305(17) 0.0430(12) Uani 1 1 d . . . . .
H016 H 0.975795 0.683467 0.257741 0.065 Uiso 1 1 calc R U . . .
H017 H 0.889028 0.789741 0.260128 0.065 Uiso 1 1 calc R U . . .
H018 H 0.871246 0.703631 0.225497 0.065 Uiso 1 1 calc R U . . .


_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
O0 C01B 1.411(7) . ?
O0 C01I 1.420(6) . ?
Br01 Ni02 2.3067(7) . ?
Ni02 N007 1.865(3) . ?
Ni02 C00A 1.930(4) . ?
Ni02 C00K 1.931(4) . ?
N003 C00A 1.359(5) . ?
N003 C009 1.388(5) . ?
N003 C00C 1.458(5) . ?
N004 C00K 1.347(5) . ?
N004 C00Z 1.392(5) . ?
N004 C00F 1.451(5) . ?
N005 C00A 1.353(5) . ?
N005 C00E 1.388(5) . ?
N005 C012 1.440(5) . ?
N006 C00K 1.360(5) . ?
N006 C00T 1.384(6) . ?
N006 C00G 1.448(5) . ?
N007 C01C 1.149(5) . ?
C008 C00C 1.391(6) . ?
C008 C00P 1.405(6) . ?
C008 C00Y 1.499(6) . ?
C009 C00E 1.342(6) . ?
C009 H009 0.9500 . ?
N00B C00N 1.145(7) . ?
C00C C00W 1.398(6) . ?
C00D C00I 1.507(5) . ?
C00D H00A 0.9800 . ?
C00D H00B 0.9800 . ?
C00D H00C 0.9800 . ?
C00E H00E 0.9500 . ?
C00F C00M 1.398(6) . ?
C00F C00V 1.400(6) . ?
C00G C00H 1.392(6) . ?
C00G C013 1.400(6) . ?
C00H C00S 1.392(6) . ?
C00H C00L 1.511(6) . ?
C00I C012 1.393(6) . ?
C00I C01A 1.395(6) . ?
C00J C00V 1.388(6) . ?
C00J C00Q 1.407(6) . ?
C00J H00J 0.9500 . ?
C00L H00D 0.9800 . ?
C00L H00F 0.9800 . ?
C00L H00G 0.9800 . ?
C00M C00R 1.390(6) . ?
C00M C017 1.508(6) . ?
C00N B01L 1.582(8) . ?
C00P C015 1.384(6) . ?
C00P H00P 0.9500 . ?
C00Q C00R 1.379(6) . ?
C00Q C00X 1.503(6) . ?
C00R H00R 0.9500 . ?
C00S C00U 1.391(6) . ?
C00S H00S 0.9500 . ?
C00T C00Z 1.340(7) . ?
C00T H00T 0.9500 . ?
C00U C011 1.392(6) . ?
C00U C01J 1.513(6) . ?
C00V C01H 1.502(6) . ?
C00W C01D 1.386(6) . ?
C00W C019 1.512(6) . ?
C00X H00H 0.9800 . ?
C00X H00I 0.9800 . ?
C00X H00K 0.9800 . ?
C00Y H00L 0.9800 . ?
C00Y H00M 0.9800 . ?
C00Y H00N 0.9800 . ?
C00Z H00Z 0.9500 . ?
C010 C018 1.516(6) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C013 1.401(6) . ?
C011 H011 0.9500 . ?
C012 C018 1.408(6) . ?
C013 C016 1.508(6) . ?
C014 C018 1.389(6) . ?
C014 C01F 1.391(7) . ?
C014 H014 0.9500 . ?
C015 C01D 1.395(6) . ?
C015 C01K 1.516(6) . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C016 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C017 H01I 0.9800 . ?
C019 H01J 0.9800 . ?
C019 H01K 0.9800 . ?
C019 H01L 0.9800 . ?
C01A C01F 1.384(6) . ?
C01A H01M 0.9500 . ?
C01B C01G 1.513(8) . ?
C01B H01N 0.9900 . ?
C01B H01O 0.9900 . ?
C01C B01L 1.593(6) . ?
C01D H01P 0.9500 . ?
C01E C01I 1.504(7) . ?
C01E C01G 1.523(7) . ?
C01E H01Q 0.9900 . ?
C01E H01R 0.9900 . ?
C01F C01M 1.509(6) . ?
C01G H01S 0.9900 . ?
C01G H01T 0.9900 . ?
C01H H01U 0.9800 . ?
C01H H01V 0.9800 . ?
C01H H01W 0.9800 . ?
C01I H01X 0.9900 . ?
C01I H019 0.9900 . ?
C01J H01Y 0.9800 . ?
C01J H01Z 0.9800 . ?
C01J H010 0.9800 . ?
C01K H012 0.9800 . ?
C01K H013 0.9800 . ?
C01K H015 0.9800 . ?
B01L H1 1.21(6) . ?
B01L H2 1.03(7) . ?
C01M H016 0.9800 . ?
C01M H017 0.9800 . ?
C01M H018 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01B O0 C01I 109.8(4) . . ?
N007 Ni02 C00A 91.20(15) . . ?
N007 Ni02 C00K 90.79(16) . . ?
C00A Ni02 C00K 178.00(16) . . ?
N007 Ni02 Br01 179.14(11) . . ?
C00A Ni02 Br01 88.73(11) . . ?
C00K Ni02 Br01 89.29(12) . . ?
C00A N003 C009 110.9(3) . . ?
C00A N003 C00C 127.4(3) . . ?
C009 N003 C00C 121.7(3) . . ?
C00K N004 C00Z 111.5(3) . . ?
C00K N004 C00F 124.7(3) . . ?
C00Z N004 C00F 123.8(3) . . ?
C00A N005 C00E 111.1(3) . . ?
C00A N005 C012 125.6(3) . . ?
C00E N005 C012 123.3(3) . . ?
C00K N006 C00T 110.8(3) . . ?
C00K N006 C00G 127.2(3) . . ?
C00T N006 C00G 122.0(3) . . ?
C01C N007 Ni02 178.2(3) . . ?
C00C C008 C00P 117.6(4) . . ?
C00C C008 C00Y 122.4(4) . . ?
C00P C008 C00Y 120.0(4) . . ?
C00E C009 N003 106.7(3) . . ?
C00E C009 H009 126.6 . . ?
N003 C009 H009 126.6 . . ?
N005 C00A N003 104.4(3) . . ?
N005 C00A Ni02 126.0(3) . . ?
N003 C00A Ni02 129.5(3) . . ?
C008 C00C C00W 122.2(4) . . ?
C008 C00C N003 119.8(3) . . ?
C00W C00C N003 117.8(3) . . ?
C00I C00D H00A 109.5 . . ?
C00I C00D H00B 109.5 . . ?
H00A C00D H00B 109.5 . . ?
C00I C00D H00C 109.5 . . ?
H00A C00D H00C 109.5 . . ?
H00B C00D H00C 109.5 . . ?
C009 C00E N005 106.8(3) . . ?
C009 C00E H00E 126.6 . . ?
N005 C00E H00E 126.6 . . ?
C00M C00F C00V 122.4(4) . . ?
C00M C00F N004 119.5(3) . . ?
C00V C00F N004 118.1(4) . . ?
C00H C00G C013 122.4(4) . . ?
C00H C00G N006 119.8(4) . . ?
C013 C00G N006 117.6(4) . . ?
C00G C00H C00S 117.9(4) . . ?
C00G C00H C00L 123.0(4) . . ?
C00S C00H C00L 119.1(4) . . ?
C012 C00I C01A 117.3(4) . . ?
C012 C00I C00D 123.4(4) . . ?
C01A C00I C00D 119.2(4) . . ?
C00V C00J C00Q 121.9(4) . . ?
C00V C00J H00J 119.1 . . ?
C00Q C00J H00J 119.1 . . ?
N004 C00K N006 104.3(3) . . ?
N004 C00K Ni02 126.8(3) . . ?
N006 C00K Ni02 128.8(3) . . ?
C00H C00L H00D 109.5 . . ?
C00H C00L H00F 109.5 . . ?
H00D C00L H00F 109.5 . . ?
C00H C00L H00G 109.5 . . ?
H00D C00L H00G 109.5 . . ?
H00F C00L H00G 109.5 . . ?
C00R C00M C00F 117.4(4) . . ?
C00R C00M C017 119.8(4) . . ?
C00F C00M C017 122.8(4) . . ?
N00B C00N B01L 176.2(5) . . ?
C015 C00P C008 121.8(4) . . ?
C015 C00P H00P 119.1 . . ?
C008 C00P H00P 119.1 . . ?
C00R C00Q C00J 118.1(4) . . ?
C00R C00Q C00X 121.7(4) . . ?
C00J C00Q C00X 120.2(4) . . ?
C00Q C00R C00M 122.6(4) . . ?
C00Q C00R H00R 118.7 . . ?
C00M C00R H00R 118.7 . . ?
C00U C00S C00H 121.8(4) . . ?
C00U C00S H00S 119.1 . . ?
C00H C00S H00S 119.1 . . ?
C00Z C00T N006 107.2(4) . . ?
C00Z C00T H00T 126.4 . . ?
N006 C00T H00T 126.4 . . ?
C00S C00U C011 118.7(4) . . ?
C00S C00U C01J 120.1(4) . . ?
C011 C00U C01J 121.1(4) . . ?
C00J C00V C00F 117.5(4) . . ?
C00J C00V C01H 120.9(4) . . ?
C00F C00V C01H 121.6(4) . . ?
C01D C00W C00C 118.2(4) . . ?
C01D C00W C019 119.5(4) . . ?
C00C C00W C019 122.2(4) . . ?
C00Q C00X H00H 109.5 . . ?
C00Q C00X H00I 109.5 . . ?
H00H C00X H00I 109.5 . . ?
C00Q C00X H00K 109.5 . . ?
H00H C00X H00K 109.5 . . ?
H00I C00X H00K 109.5 . . ?
C008 C00Y H00L 109.5 . . ?
C008 C00Y H00M 109.5 . . ?
H00L C00Y H00M 109.5 . . ?
C008 C00Y H00N 109.5 . . ?
H00L C00Y H00N 109.5 . . ?
H00M C00Y H00N 109.5 . . ?
C00T C00Z N004 106.2(4) . . ?
C00T C00Z H00Z 126.9 . . ?
N004 C00Z H00Z 126.9 . . ?
C018 C010 H01A 109.5 . . ?
C018 C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C018 C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00U C011 C013 121.6(4) . . ?
C00U C011 H011 119.2 . . ?
C013 C011 H011 119.2 . . ?
C00I C012 C018 122.5(4) . . ?
C00I C012 N005 120.1(3) . . ?
C018 C012 N005 117.3(3) . . ?
C00G C013 C011 117.5(4) . . ?
C00G C013 C016 122.8(4) . . ?
C011 C013 C016 119.6(4) . . ?
C018 C014 C01F 122.0(4) . . ?
C018 C014 H014 119.0 . . ?
C01F C014 H014 119.0 . . ?
C00P C015 C01D 118.7(4) . . ?
C00P C015 C01K 121.1(4) . . ?
C01D C015 C01K 120.2(4) . . ?
C013 C016 H01D 109.5 . . ?
C013 C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
C013 C016 H01F 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C00M C017 H01G 109.5 . . ?
C00M C017 H01H 109.5 . . ?
H01G C017 H01H 109.5 . . ?
C00M C017 H01I 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C014 C018 C012 117.3(4) . . ?
C014 C018 C010 120.6(4) . . ?
C012 C018 C010 122.0(4) . . ?
C00W C019 H01J 109.5 . . ?
C00W C019 H01K 109.5 . . ?
H01J C019 H01K 109.5 . . ?
C00W C019 H01L 109.5 . . ?
H01J C019 H01L 109.5 . . ?
H01K C019 H01L 109.5 . . ?
C01F C01A C00I 122.2(4) . . ?
C01F C01A H01M 118.9 . . ?
C00I C01A H01M 118.9 . . ?
O0 C01B C01G 107.7(4) . . ?
O0 C01B H01N 110.2 . . ?
C01G C01B H01N 110.2 . . ?
O0 C01B H01O 110.2 . . ?
C01G C01B H01O 110.2 . . ?
H01N C01B H01O 108.5 . . ?
N007 C01C B01L 177.5(5) . . ?
C00W C01D C015 121.5(4) . . ?
C00W C01D H01P 119.2 . . ?
C015 C01D H01P 119.2 . . ?
C01I C01E C01G 102.6(4) . . ?
C01I C01E H01Q 111.2 . . ?
C01G C01E H01Q 111.2 . . ?
C01I C01E H01R 111.2 . . ?
C01G C01E H01R 111.2 . . ?
H01Q C01E H01R 109.2 . . ?
C01A C01F C014 118.7(4) . . ?
C01A C01F C01M 121.2(4) . . ?
C014 C01F C01M 120.1(4) . . ?
C01B C01G C01E 103.7(4) . . ?
C01B C01G H01S 111.0 . . ?
C01E C01G H01S 111.0 . . ?
C01B C01G H01T 111.0 . . ?
C01E C01G H01T 111.0 . . ?
H01S C01G H01T 109.0 . . ?
C00V C01H H01U 109.5 . . ?
C00V C01H H01V 109.5 . . ?
H01U C01H H01V 109.5 . . ?
C00V C01H H01W 109.5 . . ?
H01U C01H H01W 109.5 . . ?
H01V C01H H01W 109.5 . . ?
O0 C01I C01E 105.4(4) . . ?
O0 C01I H01X 110.7 . . ?
C01E C01I H01X 110.7 . . ?
O0 C01I H019 110.7 . . ?
C01E C01I H019 110.7 . . ?
H01X C01I H019 108.8 . . ?
C00U C01J H01Y 109.5 . . ?
C00U C01J H01Z 109.5 . . ?
H01Y C01J H01Z 109.5 . . ?
C00U C01J H010 109.5 . . ?
H01Y C01J H010 109.5 . . ?
H01Z C01J H010 109.5 . . ?
C015 C01K H012 109.5 . . ?
C015 C01K H013 109.5 . . ?
H012 C01K H013 109.5 . . ?
C015 C01K H015 109.5 . . ?
H012 C01K H015 109.5 . . ?
H013 C01K H015 109.5 . . ?
C00N B01L C01C 111.2(4) . . ?
C00N B01L H1 107(3) . . ?
C01C B01L H1 111(3) . . ?
C00N B01L H2 109(3) . . ?
C01C B01L H2 107(3) . . ?
H1 B01L H2 111(5) . . ?
C01F C01M H016 109.5 . . ?
C01F C01M H017 109.5 . . ?
H016 C01M H017 109.5 . . ?
C01F C01M H018 109.5 . . ?
H016 C01M H018 109.5 . . ?
H017 C01M H018 109.5 . . ?

_refine_diff_density_max         0.691
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_Compound_trans_15b
_database_code_depnum_ccdc_archive 'CCDC 2328057'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H44 B2 N8 Ni'
_chemical_formula_sum            'C26 H44 B2 N8 Ni'
_chemical_formula_weight         549.02

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9341(5)
_cell_length_b                   9.5418(6)
_cell_length_c                   10.1375(6)
_cell_angle_alpha                69.393(6)
_cell_angle_beta                 85.022(5)
_cell_angle_gamma                74.058(5)
_cell_volume                     777.74(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10775
_cell_measurement_theta_min      2.3510
_cell_measurement_theta_max      30.9530

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             294
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    0.651
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            13816
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.146
_diffrn_reflns_theta_max         31.079
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4040
_reflns_number_gt                3206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
'One of the iso-Propylgroups were disordered 2-fold. Thats why similarity and rigid body restraints were applied to adjust the ADPs.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1563P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4040
_refine_ls_number_parameters     206
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2283
_refine_ls_wR_factor_gt          0.2095
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ni01 Ni 0.500000 0.500000 0.500000 0.0412(2) Uani 1 2 d S . P . .
H1 H 0.579(5) 0.131(5) 0.239(4) 0.062 Uiso 1 1 d . U . . .
H1A H 0.435(4) 0.045(5) 0.379(4) 0.062 Uiso 1 1 d . U . . .
C1 C 0.7049(3) 0.3633(3) 0.5573(3) 0.0351(5) Uani 1 1 d . . . . .
N2 N 0.8259(2) 0.3390(2) 0.47169(19) 0.0262(4) Uani 1 1 d . . . . .
C3 C 0.9509(2) 0.2213(2) 0.5476(2) 0.0268(4) Uani 1 1 d . . . . .
C4 C 0.9045(3) 0.1732(3) 0.6827(2) 0.0344(5) Uani 1 1 d . . . . .
N5 N 0.7521(2) 0.2637(3) 0.6859(2) 0.0424(6) Uani 1 1 d . . . . .
C6 C 0.8206(3) 0.4358(3) 0.3199(2) 0.0352(5) Uani 1 1 d . . . . .
H6 H 0.711034 0.501424 0.299257 0.042 Uiso 1 1 calc R U . . .
C7 C 0.9220(4) 0.5476(4) 0.2914(3) 0.0565(9) Uani 1 1 d . . . . .
H00N H 1.031708 0.489045 0.305184 0.085 Uiso 1 1 calc R U . . .
H00O H 0.894560 0.605920 0.356396 0.085 Uiso 1 1 calc R U . . .
H00P H 0.905099 0.619762 0.194074 0.085 Uiso 1 1 calc R U . . .
C8 C 0.8528(4) 0.3408(4) 0.2235(3) 0.0518(8) Uani 1 1 d . . . . .
H00K H 0.824833 0.409560 0.126393 0.078 Uiso 1 1 calc R U . . .
H00L H 0.790750 0.264903 0.252987 0.078 Uiso 1 1 calc R U . . .
H00M H 0.963643 0.286403 0.228818 0.078 Uiso 1 1 calc R U . . .
C9_11 C 0.6759(7) 0.1945(9) 0.8331(7) 0.0378(13) Uiso 0.415(6) 1 d D U P A 1
H9_11 H 0.737829 0.084855 0.878710 0.045 Uiso 0.415(6) 1 calc R U P A 1
C10_11 C 0.701(2) 0.2887(14) 0.9177(15) 0.041(2) Uani 0.415(6) 1 d D U P A 1
H10A_11 H 0.666719 0.246388 1.014606 0.061 Uiso 0.415(6) 1 calc R U P A 1
H10B_11 H 0.641471 0.396810 0.875027 0.061 Uiso 0.415(6) 1 calc R U P A 1
H10C_11 H 0.812242 0.283939 0.918311 0.061 Uiso 0.415(6) 1 calc R U P A 1
C11_11 C 0.5148(8) 0.1925(8) 0.8137(7) 0.0358(13) Uani 0.415(6) 1 d D U P A 1
H11A_11 H 0.468634 0.152105 0.906008 0.054 Uiso 0.415(6) 1 calc R U P A 1
H11B_11 H 0.515373 0.125846 0.758821 0.054 Uiso 0.415(6) 1 calc R U P A 1
H11C_11 H 0.453329 0.298133 0.763442 0.054 Uiso 0.415(6) 1 calc R U P A 1
C9_12 C 0.6405(5) 0.2822(4) 0.8005(4) 0.0277(9) Uani 0.585(6) 1 d D U P A 2
H9_12 H 0.544898 0.364782 0.755974 0.033 Uiso 0.585(6) 1 calc R U P A 2
C10_12 C 0.6999(14) 0.3281(9) 0.9086(10) 0.0358(15) Uani 0.585(6) 1 d D U P A 2
H10A_12 H 0.619084 0.339738 0.978662 0.054 Uiso 0.585(6) 1 calc R U P A 2
H10B_12 H 0.727139 0.426763 0.862616 0.054 Uiso 0.585(6) 1 calc R U P A 2
H10C_12 H 0.792467 0.247704 0.955440 0.054 Uiso 0.585(6) 1 calc R U P A 2
C11_12 C 0.5950(8) 0.1274(6) 0.8661(6) 0.0507(13) Uani 0.585(6) 1 d D U P A 2
H11A_12 H 0.513365 0.137035 0.935952 0.076 Uiso 0.585(6) 1 calc R U P A 2
H11B_12 H 0.686419 0.044738 0.912150 0.076 Uiso 0.585(6) 1 calc R U P A 2
H11C_12 H 0.556279 0.102167 0.792026 0.076 Uiso 0.585(6) 1 calc R U P A 2
C12 C 1.1047(3) 0.1648(3) 0.4857(3) 0.0392(6) Uani 1 1 d . . . . .
H00A H 1.091497 0.106699 0.426740 0.059 Uiso 1 1 calc R U . . .
H12 H 1.179519 0.097185 0.561786 0.059 Uiso 1 1 calc R U . . .
H00D H 1.143608 0.253835 0.428034 0.059 Uiso 1 1 calc R U . . .
C13 C 0.9952(4) 0.0524(4) 0.8085(3) 0.0545(8) Uani 1 1 d . . . . .
H00E H 1.094490 -0.001169 0.777771 0.082 Uiso 1 1 calc R U . . .
H00F H 0.935383 -0.022809 0.857516 0.082 Uiso 1 1 calc R U . . .
H00G H 1.015027 0.102035 0.872571 0.082 Uiso 1 1 calc R U . . .
B1_2 B 0.4605(3) 0.1551(3) 0.2925(3) 0.0314(5) Uani 1 1 d . . . . .
C2_2 C 0.4612(3) 0.2776(3) 0.3662(3) 0.0344(5) Uani 1 1 d . . . . .
N3_2 N 0.4685(2) 0.3627(3) 0.4201(2) 0.0395(5) Uani 1 1 d . . . . .
C4_2 C 0.3350(3) 0.2294(3) 0.1687(2) 0.0339(5) Uani 1 1 d . . . . .
N5_2 N 0.2467(3) 0.2784(4) 0.0782(3) 0.0562(7) 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
Ni01 N3_2 1.855(2) 2_666 ?
Ni01 N3_2 1.855(2) . ?
Ni01 C1 1.931(2) . ?
Ni01 C1 1.931(2) 2_666 ?
C1 N5 1.335(3) . ?
C1 N2 1.348(3) . ?
N2 C3 1.397(3) . ?
N2 C6 1.487(3) . ?
C3 C4 1.350(3) . ?
C3 C12 1.502(3) . ?
C4 N5 1.402(3) . ?
C4 C13 1.498(3) . ?
N5 C9_12 1.491(4) . ?
N5 C9_11 1.582(7) . ?
C6 C8 1.514(4) . ?
C6 C7 1.520(4) . ?
C6 H6 1.0000 . ?
C7 H00N 0.9800 . ?
C7 H00O 0.9800 . ?
C7 H00P 0.9800 . ?
C8 H00K 0.9800 . ?
C8 H00L 0.9800 . ?
C8 H00M 0.9800 . ?
C9_11 C11_11 1.476(9) . ?
C9_11 C10_11 1.511(12) . ?
C9_11 H9_11 1.0000 . ?
C10_11 H10A_11 0.9800 . ?
C10_11 H10B_11 0.9800 . ?
C10_11 H10C_11 0.9800 . ?
C11_11 H11A_11 0.9800 . ?
C11_11 H11B_11 0.9800 . ?
C11_11 H11C_11 0.9800 . ?
C9_12 C10_12 1.498(8) . ?
C9_12 C11_12 1.543(6) . ?
C9_12 H9_12 1.0000 . ?
C10_12 H10A_12 0.9800 . ?
C10_12 H10B_12 0.9800 . ?
C10_12 H10C_12 0.9800 . ?
C11_12 H11A_12 0.9800 . ?
C11_12 H11B_12 0.9800 . ?
C11_12 H11C_12 0.9800 . ?
C12 H00A 0.9800 . ?
C12 H12 0.9800 . ?
C12 H00D 0.9800 . ?
C13 H00E 0.9800 . ?
C13 H00F 0.9800 . ?
C13 H00G 0.9800 . ?
B1_2 C4_2 1.586(3) . ?
B1_2 C2_2 1.596(3) . ?
B1_2 H1 1.15(4) . ?
B1_2 H1A 1.17(4) . ?
C2_2 N3_2 1.144(3) . ?
C4_2 N5_2 1.142(3) . ?

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_2 Ni01 N3_2 180.00(12) 2_666 . ?
N3_2 Ni01 C1 92.02(9) 2_666 . ?
N3_2 Ni01 C1 87.98(9) . . ?
N3_2 Ni01 C1 87.98(9) 2_666 2_666 ?
N3_2 Ni01 C1 92.01(9) . 2_666 ?
C1 Ni01 C1 180.0 . 2_666 ?
N5 C1 N2 105.8(2) . . ?
N5 C1 Ni01 127.7(2) . . ?
N2 C1 Ni01 126.30(19) . . ?
C1 N2 C3 110.61(19) . . ?
C1 N2 C6 121.6(2) . . ?
C3 N2 C6 127.73(19) . . ?
C4 C3 N2 106.4(2) . . ?
C4 C3 C12 128.7(2) . . ?
N2 C3 C12 124.9(2) . . ?
C3 C4 N5 106.4(2) . . ?
C3 C4 C13 128.5(3) . . ?
N5 C4 C13 125.1(2) . . ?
C1 N5 C4 110.8(2) . . ?
C1 N5 C9_12 114.6(2) . . ?
C4 N5 C9_12 134.3(2) . . ?
C1 N5 C9_11 137.7(3) . . ?
C4 N5 C9_11 110.0(3) . . ?
N2 C6 C8 112.9(2) . . ?
N2 C6 C7 111.1(2) . . ?
C8 C6 C7 113.7(3) . . ?
N2 C6 H6 106.2 . . ?
C8 C6 H6 106.2 . . ?
C7 C6 H6 106.2 . . ?
C6 C7 H00N 109.5 . . ?
C6 C7 H00O 109.5 . . ?
H00N C7 H00O 109.5 . . ?
C6 C7 H00P 109.5 . . ?
H00N C7 H00P 109.5 . . ?
H00O C7 H00P 109.5 . . ?
C6 C8 H00K 109.5 . . ?
C6 C8 H00L 109.5 . . ?
H00K C8 H00L 109.5 . . ?
C6 C8 H00M 109.5 . . ?
H00K C8 H00M 109.5 . . ?
H00L C8 H00M 109.5 . . ?
C11_11 C9_11 C10_11 118.0(9) . . ?
C11_11 C9_11 N5 110.7(5) . . ?
C10_11 C9_11 N5 103.9(8) . . ?
C11_11 C9_11 H9_11 107.9 . . ?
C10_11 C9_11 H9_11 107.9 . . ?
N5 C9_11 H9_11 107.9 . . ?
C9_11 C10_11 H10A_11 109.5 . . ?
C9_11 C10_11 H10B_11 109.5 . . ?
H10A_11 C10_11 H10B_11 109.5 . . ?
C9_11 C10_11 H10C_11 109.5 . . ?
H10A_11 C10_11 H10C_11 109.5 . . ?
H10B_11 C10_11 H10C_11 109.5 . . ?
C9_11 C11_11 H11A_11 109.5 . . ?
C9_11 C11_11 H11B_11 109.5 . . ?
H11A_11 C11_11 H11B_11 109.5 . . ?
C9_11 C11_11 H11C_11 109.5 . . ?
H11A_11 C11_11 H11C_11 109.5 . . ?
H11B_11 C11_11 H11C_11 109.5 . . ?
N5 C9_12 C10_12 114.7(6) . . ?
N5 C9_12 C11_12 106.2(3) . . ?
C10_12 C9_12 C11_12 112.2(5) . . ?
N5 C9_12 H9_12 107.8 . . ?
C10_12 C9_12 H9_12 107.8 . . ?
C11_12 C9_12 H9_12 107.8 . . ?
C9_12 C10_12 H10A_12 109.5 . . ?
C9_12 C10_12 H10B_12 109.5 . . ?
H10A_12 C10_12 H10B_12 109.5 . . ?
C9_12 C10_12 H10C_12 109.5 . . ?
H10A_12 C10_12 H10C_12 109.5 . . ?
H10B_12 C10_12 H10C_12 109.5 . . ?
C9_12 C11_12 H11A_12 109.5 . . ?
C9_12 C11_12 H11B_12 109.5 . . ?
H11A_12 C11_12 H11B_12 109.5 . . ?
C9_12 C11_12 H11C_12 109.5 . . ?
H11A_12 C11_12 H11C_12 109.5 . . ?
H11B_12 C11_12 H11C_12 109.5 . . ?
C3 C12 H00A 109.5 . . ?
C3 C12 H12 109.5 . . ?
H00A C12 H12 109.5 . . ?
C3 C12 H00D 109.5 . . ?
H00A C12 H00D 109.5 . . ?
H12 C12 H00D 109.5 . . ?
C4 C13 H00E 109.5 . . ?
C4 C13 H00F 109.5 . . ?
H00E C13 H00F 109.5 . . ?
C4 C13 H00G 109.5 . . ?
H00E C13 H00G 109.5 . . ?
H00F C13 H00G 109.5 . . ?
C4_2 B1_2 C2_2 110.30(19) . . ?
C4_2 B1_2 H1 105.5(19) . . ?
C2_2 B1_2 H1 107(2) . . ?
C4_2 B1_2 H1A 112.0(19) . . ?
C2_2 B1_2 H1A 107.8(19) . . ?
H1 B1_2 H1A 114(3) . . ?
N3_2 C2_2 B1_2 177.0(2) . . ?
C2_2 N3_2 Ni01 174.3(2) . . ?
N5_2 C4_2 B1_2 177.6(3) . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_Compound_2c
_database_code_depnum_ccdc_archive 'CCDC 2328055'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H64 N8 Ni , 0.5 (C6 H14), (C2 H3 N), 2(B H C3 N3)'
_chemical_formula_sum            'C47 H76 B2 N15 Ni'
_chemical_formula_weight         931.55

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.5687(6)
_cell_length_b                   12.8671(4)
_cell_length_c                   21.6604(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.151(3)
_cell_angle_gamma                90
_cell_volume                     5094.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18939
_cell_measurement_theta_min      2.0610
_cell_measurement_theta_max      31.2290

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             2004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.429
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_T_min  0.87372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_source                   'micro-focus sealed X-ray tube'

_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            60393
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.849
_diffrn_reflns_theta_max         31.040
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13459
_reflns_number_gt                9890
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
'The structure contained hexane which was refined as PART -1 with fitted geometry because of its place on a symmetry element.  Also the Cyanoborates showed two-fold disorder and were therefore refined using similarity and rigid body restraints.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1231P)²+8.6010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13459
_refine_ls_number_parameters     666
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.2348
_refine_ls_wR_factor_gt          0.2194
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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 0.72581(2) 0.61039(3) 0.69088(2) 0.01980(12) Uani 1 1 d . . . . .
C1_1 C 0.69462(16) 0.5056(2) 0.62619(14) 0.0209(6) Uani 1 1 d . . . . .
N2_1 N 0.69100(15) 0.5139(2) 0.56307(12) 0.0243(5) Uani 1 1 d . . . . .
C3_1 C 0.66643(19) 0.4220(3) 0.53294(16) 0.0288(7) Uani 1 1 d . . . . .
H3_1 H 0.659756 0.408796 0.489145 0.035 Uiso 1 1 calc R U . . .
C4_1 C 0.65396(19) 0.3554(3) 0.57746(15) 0.0281(7) Uani 1 1 d . . . . .
H4_1 H 0.636511 0.286134 0.571229 0.034 Uiso 1 1 calc R U . . .
N5_1 N 0.67125(15) 0.4066(2) 0.63399(12) 0.0243(5) Uani 1 1 d . . . . .
C6_1 C 0.7107(2) 0.6050(3) 0.52812(15) 0.0291(7) Uani 1 1 d . . . . .
H6_1 H 0.720130 0.665212 0.557602 0.035 Uiso 1 1 calc R U . . .
C7_1 C 0.7808(2) 0.5816(3) 0.5027(2) 0.0437(9) Uani 1 1 d . . . . .
H7A_1 H 0.772688 0.521721 0.474331 0.065 Uiso 1 1 calc R U . . .
H7B_1 H 0.820466 0.565746 0.537668 0.065 Uiso 1 1 calc R U . . .
H7C_1 H 0.794228 0.642215 0.479805 0.065 Uiso 1 1 calc R U . . .
C8_1 C 0.6486(2) 0.6335(3) 0.47502(17) 0.0392(9) Uani 1 1 d . . . . .
H8A_1 H 0.661491 0.696746 0.454226 0.059 Uiso 1 1 calc R U . . .
H8B_1 H 0.603839 0.645604 0.492087 0.059 Uiso 1 1 calc R U . . .
H8C_1 H 0.640525 0.576484 0.444579 0.059 Uiso 1 1 calc R U . . .
C9_1 C 0.6626(2) 0.3562(3) 0.69377(15) 0.0294(7) Uani 1 1 d . . . . .
H9_1 H 0.685006 0.402324 0.729137 0.035 Uiso 1 1 calc R U . . .
C10_1 C 0.7020(2) 0.2519(3) 0.70117(18) 0.0381(8) Uani 1 1 d . . . . .
H10A_1 H 0.677701 0.203517 0.669195 0.057 Uiso 1 1 calc R U . . .
H10B_1 H 0.700536 0.223688 0.742957 0.057 Uiso 1 1 calc R U . . .
H10C_1 H 0.752950 0.261461 0.696114 0.057 Uiso 1 1 calc R U . . .
C11_1 C 0.5820(2) 0.3432(3) 0.69662(17) 0.0349(8) Uani 1 1 d . . . . .
H11A_1 H 0.557549 0.410873 0.690574 0.052 Uiso 1 1 calc R U . . .
H11B_1 H 0.576783 0.314947 0.737617 0.052 Uiso 1 1 calc R U . . .
H11C_1 H 0.559618 0.295388 0.663512 0.052 Uiso 1 1 calc R U . . .
C1_2 C 0.82001(18) 0.6193(3) 0.66460(16) 0.0283(7) Uani 1 1 d . . . . .
N2_2 N 0.85171(16) 0.7035(2) 0.64200(15) 0.0334(6) Uani 1 1 d . . . . .
C3_2 C 0.9200(2) 0.6785(3) 0.6285(2) 0.0422(9) Uani 1 1 d . . . . .
H3_2 H 0.952320 0.724024 0.612318 0.051 Uiso 1 1 calc R U . . .
C4_2 C 0.9315(2) 0.5783(4) 0.6427(2) 0.0457(10) Uani 1 1 d . . . . .
H4_2 H 0.973937 0.539460 0.638758 0.055 Uiso 1 1 calc R U . . .
N5_2 N 0.87100(16) 0.5414(2) 0.66414(15) 0.0347(7) Uani 1 1 d . . . . .
C6_2 C 0.8211(2) 0.8096(3) 0.63321(18) 0.0358(8) Uani 1 1 d . . . . .
H6_2 H 0.769986 0.808053 0.641945 0.043 Uiso 1 1 calc R U . . .
C7_2 C 0.8666(3) 0.8834(3) 0.6809(2) 0.0465(10) Uani 1 1 d . . . . .
H7A_2 H 0.917146 0.885267 0.673438 0.070 Uiso 1 1 calc R U . . .
H7B_2 H 0.865983 0.858426 0.723506 0.070 Uiso 1 1 calc R U . . .
H7C_2 H 0.845638 0.953442 0.675955 0.070 Uiso 1 1 calc R U . . .
C8_2 C 0.8183(3) 0.8481(3) 0.5659(2) 0.0464(10) Uani 1 1 d . . . . .
H8A_2 H 0.785368 0.803677 0.536947 0.070 Uiso 1 1 calc R U . . .
H8B_2 H 0.867498 0.845545 0.555431 0.070 Uiso 1 1 calc R U . . .
H8C_2 H 0.800278 0.919863 0.562369 0.070 Uiso 1 1 calc R U . . .
C9_2 C 0.8637(2) 0.4314(3) 0.6823(2) 0.0398(9) Uani 1 1 d . . . . .
H9_2 H 0.818984 0.424631 0.701852 0.048 Uiso 1 1 calc R U . . .
C10_2 C 0.9306(2) 0.3969(4) 0.7307(3) 0.0538(12) Uani 1 1 d . . . . .
H10A_2 H 0.922053 0.326954 0.745842 0.081 Uiso 1 1 calc R U . . .
H10B_2 H 0.938113 0.445498 0.766047 0.081 Uiso 1 1 calc R U . . .
H10C_2 H 0.974158 0.396161 0.710874 0.081 Uiso 1 1 calc R U . . .
C11_2 C 0.8542(2) 0.3633(4) 0.6241(2) 0.0469(10) Uani 1 1 d . . . . .
H11A_2 H 0.811197 0.386236 0.594369 0.070 Uiso 1 1 calc R U . . .
H11B_2 H 0.847619 0.290832 0.635957 0.070 Uiso 1 1 calc R U . . .
H11C_2 H 0.897818 0.368792 0.604560 0.070 Uiso 1 1 calc R U . . .
C1_3 C 0.75791(17) 0.7146(2) 0.75574(14) 0.0244(6) Uani 1 1 d . . . . .
C6_3 C 0.66025(19) 0.8544(3) 0.72549(16) 0.0302(7) Uani 1 1 d . . . . .
H6_3 H 0.644597 0.809386 0.687882 0.036 Uiso 1 1 calc R U . . .
C7_3 C 0.5992(2) 0.8565(3) 0.76395(18) 0.0365(8) Uani 1 1 d . . . . .
H7A_3 H 0.554170 0.881986 0.737874 0.055 Uiso 1 1 calc R U . . .
H7B_3 H 0.613025 0.902749 0.800059 0.055 Uiso 1 1 calc R U . . .
H7C_3 H 0.591215 0.786186 0.778725 0.055 Uiso 1 1 calc R U . . .
C8_3 C 0.6752(2) 0.9635(3) 0.70329(18) 0.0393(9) Uani 1 1 d . . . . .
H8A_3 H 0.713510 0.960389 0.677445 0.059 Uiso 1 1 calc R U . . .
H8B_3 H 0.691455 1.008191 0.739733 0.059 Uiso 1 1 calc R U . . .
H8C_3 H 0.630377 0.992047 0.678443 0.059 Uiso 1 1 calc R U . . .
C9_3 C 0.8702(2) 0.6258(3) 0.81798(18) 0.0349(8) Uani 1 1 d . . . . .
H9_3 H 0.853074 0.565514 0.790076 0.042 Uiso 1 1 calc R U . . .
C10_3 C 0.8759(2) 0.5911(4) 0.8857(2) 0.0469(10) Uani 1 1 d . . . . .
H10A_3 H 0.827490 0.569792 0.893217 0.070 Uiso 1 1 calc R U . . .
H10B_3 H 0.893962 0.648803 0.913721 0.070 Uiso 1 1 calc R U . . .
H10C_3 H 0.909808 0.532357 0.893867 0.070 Uiso 1 1 calc R U . . .
C11_3 C 0.9445(2) 0.6621(4) 0.8038(2) 0.0464(10) Uani 1 1 d . . . . .
H11A_3 H 0.938432 0.686276 0.760280 0.070 Uiso 1 1 calc R U . . .
H11B_3 H 0.979240 0.604091 0.809912 0.070 Uiso 1 1 calc R U . . .
H11C_3 H 0.963204 0.719096 0.832152 0.070 Uiso 1 1 calc R U . . .
N2_3 N 0.72766(15) 0.8095(2) 0.76327(13) 0.0276(6) Uani 1 1 d . . . . .
C3_3 C 0.7664(2) 0.8615(3) 0.81500(17) 0.0347(8) Uani 1 1 d . . . . .
H3_3 H 0.755455 0.927971 0.830046 0.042 Uiso 1 1 calc R U . . .
C4_3 C 0.8215(2) 0.8000(3) 0.83917(17) 0.0372(8) Uani 1 1 d . . . . .
H4_3 H 0.857930 0.814967 0.874648 0.045 Uiso 1 1 calc R U . . .
N5_3 N 0.81641(15) 0.7109(2) 0.80372(13) 0.0300(6) Uani 1 1 d . . . . .
C1_4 C 0.63117(17) 0.6027(2) 0.71748(14) 0.0211(6) Uani 1 1 d . . . . .
N2_4 N 0.61676(15) 0.5757(2) 0.77481(12) 0.0241(5) Uani 1 1 d . . . . .
C3_4 C 0.54252(18) 0.5813(3) 0.77650(16) 0.0300(7) Uani 1 1 d . . . . .
H3_4 H 0.519721 0.566785 0.811523 0.036 Uiso 1 1 calc R U . . .
C4_4 C 0.50915(18) 0.6109(3) 0.71933(17) 0.0305(7) Uani 1 1 d . . . . .
H4_4 H 0.458102 0.620828 0.705809 0.037 Uiso 1 1 calc R U . . .
N5_4 N 0.56374(14) 0.6245(2) 0.68362(12) 0.0233(5) Uani 1 1 d . . . . .
C6_4 C 0.67088(18) 0.5449(3) 0.83054(14) 0.0271(7) Uani 1 1 d . . . . .
H6_4 H 0.719975 0.539357 0.817859 0.033 Uiso 1 1 calc R U . . .
C7_4 C 0.6748(2) 0.6287(3) 0.88085(16) 0.0339(8) Uani 1 1 d . . . . .
H7A_4 H 0.690266 0.694509 0.864540 0.051 Uiso 1 1 calc R U . . .
H7B_4 H 0.710222 0.607963 0.917873 0.051 Uiso 1 1 calc R U . . .
H7C_4 H 0.626502 0.637367 0.892472 0.051 Uiso 1 1 calc R U . . .
C8_4 C 0.6514(2) 0.4392(3) 0.85521(17) 0.0374(8) Uani 1 1 d . . . . .
H8A_4 H 0.602749 0.442757 0.866735 0.056 Uiso 1 1 calc R U . . .
H8B_4 H 0.687592 0.420570 0.892173 0.056 Uiso 1 1 calc R U . . .
H8C_4 H 0.651405 0.386522 0.822540 0.056 Uiso 1 1 calc R U . . .
C9_4 C 0.54691(17) 0.6543(3) 0.61643(15) 0.0266(6) Uani 1 1 d . . . . .
H9_4 H 0.593851 0.669928 0.601683 0.032 Uiso 1 1 calc R U . . .
C10_4 C 0.4985(2) 0.7509(3) 0.60707(18) 0.0360(8) Uani 1 1 d . . . . .
H10A_4 H 0.490443 0.771297 0.562794 0.054 Uiso 1 1 calc R U . . .
H10B_4 H 0.522625 0.807774 0.632861 0.054 Uiso 1 1 calc R U . . .
H10C_4 H 0.451400 0.735570 0.619529 0.054 Uiso 1 1 calc R U . . .
C11_4 C 0.50950(19) 0.5629(3) 0.57836(16) 0.0326(7) Uani 1 1 d . . . . .
H11A_4 H 0.496672 0.582899 0.534137 0.049 Uiso 1 1 calc R U . . .
H11B_4 H 0.465005 0.543896 0.594220 0.049 Uiso 1 1 calc R U . . .
H11C_4 H 0.542896 0.503316 0.582380 0.049 Uiso 1 1 calc R U . . .
B1_51 B 0.80524(8) 0.19222(12) 0.89209(10) 0.0472(10) Uani 0.668(5) 1 d D U P A
1
H1_51 H 0.816413 0.207947 0.938000 0.057 Uiso 0.668(5) 1 calc R U P A 1
C2_51 C 0.86170(10) 0.10729(14) 0.87599(17) 0.0647(14) Uani 0.668(5) 1 d D U P
A 1
N3_51 N 0.90116(15) 0.0416(2) 0.8698(3) 0.096(2) Uani 0.668(5) 1 d D U P A 1
C4_51 C 0.81099(15) 0.29460(12) 0.85446(12) 0.0481(11) Uani 0.668(5) 1 d D U P
A 1
N5_51 N 0.8135(5) 0.36609(18) 0.82173(13) 0.0493(13) Uani 0.668(5) 1 d D U P A
1
C6_51 C 0.72435(8) 0.14486(18) 0.87513(17) 0.0351(9) Uani 0.668(5) 1 d D U P A
1
N7_51 N 0.66884(11) 0.1070(3) 0.8603(3) 0.0349(11) Uani 0.668(5) 1 d D U P A 1
B1_52 B 0.80956(9) 0.17328(12) 0.85348(10) 0.0511(12) Uani 0.332(5) 1 d D U P A
2
H1_52 H 0.818625 0.139481 0.813991 0.061 Uiso 0.332(5) 1 calc R U P A 2
C2_52 C 0.87011(10) 0.1351(2) 0.91055(11) 0.0556(16) Uani 0.332(5) 1 d D U P A
2
N3_52 N 0.91680(17) 0.1029(4) 0.94700(14) 0.078(3) Uiso 0.332(5) 1 d D U P A 2
C4_52 C 0.81249(18) 0.29389(11) 0.84582(16) 0.0504(15) Uani 0.332(5) 1 d D U P
A 2
N5_52 N 0.8144(11) 0.38251(15) 0.8347(3) 0.056(2) Uani 0.332(5) 1 d D U P A 2
C6_52 C 0.73088(8) 0.1382(2) 0.86671(17) 0.0423(14) Uani 0.332(5) 1 d D U P A 2
N7_52 N 0.67465(12) 0.1097(4) 0.8724(3) 0.040(2) Uani 0.332(5) 1 d D U P A 2
B1_6 B 0.61216(8) 1.03755(11) 0.52183(9) 0.0428(10) Uani 1 1 d D . . . .
H1_6 H 0.588227 1.039034 0.476711 0.051 Uiso 1 1 calc R U . . .
C2_6 C 0.62535(11) 0.91967(11) 0.54368(13) 0.0398(9) Uani 1 1 d D . . . .
N3_6 N 0.64190(19) 0.83787(14) 0.56116(15) 0.0480(8) Uani 1 1 d D . . . .
C4_6 C 0.68617(8) 1.09805(15) 0.52961(17) 0.0669(16) Uani 1 1 d D . . . .
N5_6 N 0.74414(11) 1.1361(2) 0.5382(3) 0.120(3) Uani 1 1 d D . . . .
C6_6 C 0.55867(9) 1.09036(14) 0.56326(10) 0.0392(8) Uani 1 1 d D . . . .
N7_6 N 0.52142(12) 1.1334(2) 0.59079(11) 0.0475(8) Uani 1 1 d D . . . .
N1_71 N 0.9943(4) 1.1291(5) 0.4436(3) 0.0946(18) Uiso 1 1 d . . . . .
C2_71 C 0.9593(3) 1.1301(4) 0.4836(3) 0.0590(12) Uiso 1 1 d . . . . .
C3_71 C 0.9173(4) 1.1214(5) 0.5303(3) 0.0773(17) Uiso 1 1 d . . . . .
H3A_71 H 0.865524 1.130038 0.511935 0.116 Uiso 1 1 calc R U . . .
H3B_71 H 0.931862 1.175228 0.562013 0.116 Uiso 1 1 calc R U . . .
H3C_71 H 0.924849 1.052663 0.549880 0.116 Uiso 1 1 calc R U . . .
C1_80 C 1.0182(12) 0.2135(9) 1.0309(9) 0.189(7) Uani 0.5 1 d G U P B -1
H1A_80 H 1.054725 0.254593 1.058882 0.284 Uiso 0.5 1 calc R U P B -1
H1B_80 H 0.969224 0.230708 1.038769 0.284 Uiso 0.5 1 calc R U P B -1
H1C_80 H 1.021268 0.229311 0.987224 0.284 Uiso 0.5 1 calc R U P B -1
C2_80 C 1.0332(11) 0.0970(9) 1.0435(8) 0.147(5) Uani 0.5 1 d G U P B -1
H2A_80 H 1.086466 0.083628 1.050053 0.176 Uiso 0.5 1 calc R U P B -1
H2B_80 H 1.014908 0.075794 1.081873 0.176 Uiso 0.5 1 calc R U P B -1
C3_80 C 0.9943(9) 0.0333(8) 0.9871(7) 0.145(4) Uani 0.5 1 d G U P B -1
H3A_80 H 0.941019 0.046679 0.980508 0.174 Uiso 0.5 1 calc R U P B -1
H3B_80 H 1.012576 0.054517 0.948686 0.174 Uiso 0.5 1 calc R U P B -1
C4_80 C 1.0092(9) -0.0832(8) 0.9996(6) 0.132(4) Uani 0.5 1 d G U P B -1
H4A_80 H 1.062561 -0.096518 1.006179 0.158 Uiso 0.5 1 calc R U P B -1
H4B_80 H 0.991008 -0.104353 1.038006 0.158 Uiso 0.5 1 calc R U P B -1
C5_80 C 0.9704(8) -0.1468(8) 0.9432(6) 0.094(3) Uani 0.5 1 d G U P B -1
H5A_80 H 0.988664 -0.125628 0.904819 0.113 Uiso 0.5 1 calc R U P B -1
H5B_80 H 0.917109 -0.133458 0.936644 0.113 Uiso 0.5 1 calc R U P B -1
C6_80 C 0.9853(10) -0.2633(8) 0.9557(8) 0.163(6) Uani 0.5 1 d G U P B -1
H6A_80 H 0.944643 -0.304098 0.932827 0.244 Uiso 0.5 1 calc R U P B -1
H6B_80 H 0.990083 -0.277105 1.000776 0.244 Uiso 0.5 1 calc R U P B -1
H6C_80 H 1.030772 -0.282914 0.941595 0.244 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C1_2 1.936(3) . ?
Ni1 C1_4 1.946(3) . ?
Ni1 C1_3 1.957(3) . ?
Ni1 C1_1 1.957(3) . ?
C1_1 N2_1 1.361(4) . ?
C1_1 N5_1 1.365(4) . ?
N2_1 C3_1 1.389(4) . ?
N2_1 C6_1 1.476(4) . ?
C3_1 C4_1 1.340(5) . ?
C3_1 H3_1 0.9500 . ?
C4_1 N5_1 1.378(4) . ?
C4_1 H4_1 0.9500 . ?
N5_1 C9_1 1.482(4) . ?
C6_1 C8_1 1.524(5) . ?
C6_1 C7_1 1.530(5) . ?
C6_1 H6_1 1.0000 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 C11_1 1.518(5) . ?
C9_1 C10_1 1.523(5) . ?
C9_1 H9_1 1.0000 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C1_2 N2_2 1.364(4) . ?
C1_2 N5_2 1.381(5) . ?
N2_2 C3_2 1.387(5) . ?
N2_2 C6_2 1.479(5) . ?
C3_2 C4_2 1.334(6) . ?
C3_2 H3_2 0.9500 . ?
C4_2 N5_2 1.373(5) . ?
C4_2 H4_2 0.9500 . ?
N5_2 C9_2 1.481(5) . ?
C6_2 C8_2 1.531(5) . ?
C6_2 C7_2 1.540(6) . ?
C6_2 H6_2 1.0000 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 C11_2 1.520(6) . ?
C9_2 C10_2 1.542(6) . ?
C9_2 H9_2 1.0000 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C1_3 N5_3 1.365(4) . ?
C1_3 N2_3 1.367(4) . ?
C6_3 N2_3 1.486(4) . ?
C6_3 C7_3 1.520(5) . ?
C6_3 C8_3 1.525(5) . ?
C6_3 H6_3 1.0000 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 N5_3 1.479(5) . ?
C9_3 C10_3 1.519(6) . ?
C9_3 C11_3 1.538(6) . ?
C9_3 H9_3 1.0000 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
N2_3 C3_3 1.391(4) . ?
C3_3 C4_3 1.326(6) . ?
C3_3 H3_3 0.9500 . ?
C4_3 N5_3 1.374(5) . ?
C4_3 H4_3 0.9500 . ?
C1_4 N2_4 1.361(4) . ?
C1_4 N5_4 1.364(4) . ?
N2_4 C3_4 1.387(4) . ?
N2_4 C6_4 1.482(4) . ?
C3_4 C4_4 1.339(5) . ?
C3_4 H3_4 0.9500 . ?
C4_4 N5_4 1.390(4) . ?
C4_4 H4_4 0.9500 . ?
N5_4 C9_4 1.484(4) . ?
C6_4 C7_4 1.525(5) . ?
C6_4 C8_4 1.528(5) . ?
C6_4 H6_4 1.0000 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 C10_4 1.526(5) . ?
C9_4 C11_4 1.531(5) . ?
C9_4 H9_4 1.0000 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
B1_51 C4_51 1.5627(17) . ?
B1_51 C2_51 1.5950(18) . ?
B1_51 C6_51 1.6024(18) . ?
B1_51 H1_51 1.0000 . ?
C2_51 N3_51 1.142(2) . ?
C4_51 N5_51 1.167(2) . ?
C6_51 N7_51 1.134(2) . ?
B1_52 C4_52 1.5627(17) . ?
B1_52 C2_52 1.5950(18) . ?
B1_52 C6_52 1.6024(18) . ?
B1_52 H1_52 1.0000 . ?
C2_52 N3_52 1.142(2) . ?
C4_52 N5_52 1.167(2) . ?
C6_52 N7_52 1.134(2) . ?
B1_6 C4_6 1.5626(17) . ?
B1_6 C2_6 1.5950(18) . ?
B1_6 C6_6 1.6023(18) . ?
B1_6 H1_6 1.0000 . ?
C2_6 N3_6 1.142(2) . ?
C4_6 N5_6 1.167(2) . ?
C6_6 N7_6 1.134(2) . ?
N1_71 C2_71 1.171(8) . ?
C2_71 C3_71 1.386(8) . ?
C3_71 H3A_71 0.9800 . ?
C3_71 H3B_71 0.9800 . ?
C3_71 H3C_71 0.9800 . ?
C1_80 C2_80 1.5400 . ?
C1_80 H1A_80 0.9800 . ?
C1_80 H1B_80 0.9800 . ?
C1_80 H1C_80 0.9800 . ?
C2_80 C3_80 1.5399 . ?
C2_80 H2A_80 0.9900 . ?
C2_80 H2B_80 0.9900 . ?
C3_80 C4_80 1.5399 . ?
C3_80 H3A_80 0.9900 . ?
C3_80 H3B_80 0.9900 . ?
C4_80 C5_80 1.5399 . ?
C4_80 H4A_80 0.9900 . ?
C4_80 H4B_80 0.9900 . ?
C5_80 C6_80 1.5400 . ?
C5_80 H5A_80 0.9900 . ?
C5_80 H5B_80 0.9900 . ?
C6_80 H6A_80 0.9800 . ?
C6_80 H6B_80 0.9800 . ?
C6_80 H6C_80 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_2 Ni1 C1_4 179.49(14) . . ?
C1_2 Ni1 C1_3 89.64(14) . . ?
C1_4 Ni1 C1_3 89.93(13) . . ?
C1_2 Ni1 C1_1 89.95(13) . . ?
C1_4 Ni1 C1_1 90.48(12) . . ?
C1_3 Ni1 C1_1 179.46(13) . . ?
N2_1 C1_1 N5_1 103.7(3) . . ?
N2_1 C1_1 Ni1 128.4(2) . . ?
N5_1 C1_1 Ni1 127.9(2) . . ?
C1_1 N2_1 C3_1 111.0(3) . . ?
C1_1 N2_1 C6_1 127.2(3) . . ?
C3_1 N2_1 C6_1 121.7(3) . . ?
C4_1 C3_1 N2_1 106.9(3) . . ?
C4_1 C3_1 H3_1 126.6 . . ?
N2_1 C3_1 H3_1 126.6 . . ?
C3_1 C4_1 N5_1 106.9(3) . . ?
C3_1 C4_1 H4_1 126.5 . . ?
N5_1 C4_1 H4_1 126.5 . . ?
C1_1 N5_1 C4_1 111.4(3) . . ?
C1_1 N5_1 C9_1 127.0(3) . . ?
C4_1 N5_1 C9_1 121.5(3) . . ?
N2_1 C6_1 C8_1 110.8(3) . . ?
N2_1 C6_1 C7_1 109.4(3) . . ?
C8_1 C6_1 C7_1 110.8(3) . . ?
N2_1 C6_1 H6_1 108.6 . . ?
C8_1 C6_1 H6_1 108.6 . . ?
C7_1 C6_1 H6_1 108.6 . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
N5_1 C9_1 C11_1 110.1(3) . . ?
N5_1 C9_1 C10_1 110.7(3) . . ?
C11_1 C9_1 C10_1 110.9(3) . . ?
N5_1 C9_1 H9_1 108.3 . . ?
C11_1 C9_1 H9_1 108.3 . . ?
C10_1 C9_1 H9_1 108.3 . . ?
C9_1 C10_1 H10A_1 109.5 . . ?
C9_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C9_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C9_1 C11_1 H11A_1 109.5 . . ?
C9_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C9_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
N2_2 C1_2 N5_2 103.5(3) . . ?
N2_2 C1_2 Ni1 128.5(3) . . ?
N5_2 C1_2 Ni1 128.0(3) . . ?
C1_2 N2_2 C3_2 111.1(3) . . ?
C1_2 N2_2 C6_2 126.8(3) . . ?
C3_2 N2_2 C6_2 122.1(3) . . ?
C4_2 C3_2 N2_2 106.9(3) . . ?
C4_2 C3_2 H3_2 126.5 . . ?
N2_2 C3_2 H3_2 126.5 . . ?
C3_2 C4_2 N5_2 107.7(4) . . ?
C3_2 C4_2 H4_2 126.1 . . ?
N5_2 C4_2 H4_2 126.1 . . ?
C4_2 N5_2 C1_2 110.7(3) . . ?
C4_2 N5_2 C9_2 122.6(3) . . ?
C1_2 N5_2 C9_2 126.7(3) . . ?
N2_2 C6_2 C8_2 111.7(3) . . ?
N2_2 C6_2 C7_2 109.3(3) . . ?
C8_2 C6_2 C7_2 111.2(3) . . ?
N2_2 C6_2 H6_2 108.2 . . ?
C8_2 C6_2 H6_2 108.2 . . ?
C7_2 C6_2 H6_2 108.2 . . ?
C6_2 C7_2 H7A_2 109.5 . . ?
C6_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C6_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C6_2 C8_2 H8A_2 109.5 . . ?
C6_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C6_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
N5_2 C9_2 C11_2 109.5(4) . . ?
N5_2 C9_2 C10_2 110.8(3) . . ?
C11_2 C9_2 C10_2 111.0(3) . . ?
N5_2 C9_2 H9_2 108.5 . . ?
C11_2 C9_2 H9_2 108.5 . . ?
C10_2 C9_2 H9_2 108.5 . . ?
C9_2 C10_2 H10A_2 109.5 . . ?
C9_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C9_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C9_2 C11_2 H11A_2 109.5 . . ?
C9_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C9_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
N5_3 C1_3 N2_3 103.2(3) . . ?
N5_3 C1_3 Ni1 128.6(2) . . ?
N2_3 C1_3 Ni1 128.2(2) . . ?
N2_3 C6_3 C7_3 110.0(3) . . ?
N2_3 C6_3 C8_3 110.4(3) . . ?
C7_3 C6_3 C8_3 110.6(3) . . ?
N2_3 C6_3 H6_3 108.6 . . ?
C7_3 C6_3 H6_3 108.6 . . ?
C8_3 C6_3 H6_3 108.6 . . ?
C6_3 C7_3 H7A_3 109.5 . . ?
C6_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C6_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C6_3 C8_3 H8A_3 109.5 . . ?
C6_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C6_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
N5_3 C9_3 C10_3 110.4(3) . . ?
N5_3 C9_3 C11_3 109.3(3) . . ?
C10_3 C9_3 C11_3 111.8(3) . . ?
N5_3 C9_3 H9_3 108.5 . . ?
C10_3 C9_3 H9_3 108.5 . . ?
C11_3 C9_3 H9_3 108.5 . . ?
C9_3 C10_3 H10A_3 109.5 . . ?
C9_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C9_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C9_3 C11_3 H11A_3 109.5 . . ?
C9_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C9_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C1_3 N2_3 C3_3 111.2(3) . . ?
C1_3 N2_3 C6_3 127.3(3) . . ?
C3_3 N2_3 C6_3 121.5(3) . . ?
C4_3 C3_3 N2_3 106.5(3) . . ?
C4_3 C3_3 H3_3 126.7 . . ?
N2_3 C3_3 H3_3 126.7 . . ?
C3_3 C4_3 N5_3 107.8(3) . . ?
C3_3 C4_3 H4_3 126.1 . . ?
N5_3 C4_3 H4_3 126.1 . . ?
C1_3 N5_3 C4_3 111.3(3) . . ?
C1_3 N5_3 C9_3 127.0(3) . . ?
C4_3 N5_3 C9_3 121.6(3) . . ?
N2_4 C1_4 N5_4 103.5(3) . . ?
N2_4 C1_4 Ni1 128.0(2) . . ?
N5_4 C1_4 Ni1 128.4(2) . . ?
C1_4 N2_4 C3_4 111.5(3) . . ?
C1_4 N2_4 C6_4 126.7(3) . . ?
C3_4 N2_4 C6_4 121.8(3) . . ?
C4_4 C3_4 N2_4 106.9(3) . . ?
C4_4 C3_4 H3_4 126.6 . . ?
N2_4 C3_4 H3_4 126.6 . . ?
C3_4 C4_4 N5_4 106.6(3) . . ?
C3_4 C4_4 H4_4 126.7 . . ?
N5_4 C4_4 H4_4 126.7 . . ?
C1_4 N5_4 C4_4 111.4(3) . . ?
C1_4 N5_4 C9_4 126.5(3) . . ?
C4_4 N5_4 C9_4 122.0(3) . . ?
N2_4 C6_4 C7_4 109.5(3) . . ?
N2_4 C6_4 C8_4 110.8(3) . . ?
C7_4 C6_4 C8_4 111.3(3) . . ?
N2_4 C6_4 H6_4 108.4 . . ?
C7_4 C6_4 H6_4 108.4 . . ?
C8_4 C6_4 H6_4 108.4 . . ?
C6_4 C7_4 H7A_4 109.5 . . ?
C6_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C6_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C6_4 C8_4 H8A_4 109.5 . . ?
C6_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C6_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
N5_4 C9_4 C10_4 111.0(3) . . ?
N5_4 C9_4 C11_4 109.0(3) . . ?
C10_4 C9_4 C11_4 110.7(3) . . ?
N5_4 C9_4 H9_4 108.7 . . ?
C10_4 C9_4 H9_4 108.7 . . ?
C11_4 C9_4 H9_4 108.7 . . ?
C9_4 C10_4 H10A_4 109.5 . . ?
C9_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C9_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C9_4 C11_4 H11A_4 109.5 . . ?
C9_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
C9_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
C4_51 B1_51 C2_51 110.82(10) . . ?
C4_51 B1_51 C6_51 110.40(12) . . ?
C2_51 B1_51 C6_51 108.36(11) . . ?
C4_51 B1_51 H1_51 109.1 . . ?
C2_51 B1_51 H1_51 109.1 . . ?
C6_51 B1_51 H1_51 109.1 . . ?
N3_51 C2_51 B1_51 173.2(2) . . ?
N5_51 C4_51 B1_51 174.2(2) . . ?
N7_51 C6_51 B1_51 175.4(2) . . ?
C4_52 B1_52 C2_52 110.82(10) . . ?
C4_52 B1_52 C6_52 110.40(12) . . ?
C2_52 B1_52 C6_52 108.36(11) . . ?
C4_52 B1_52 H1_52 109.1 . . ?
C2_52 B1_52 H1_52 109.1 . . ?
C6_52 B1_52 H1_52 109.1 . . ?
N3_52 C2_52 B1_52 173.1(2) . . ?
N5_52 C4_52 B1_52 174.2(2) . . ?
N7_52 C6_52 B1_52 175.4(2) . . ?
C4_6 B1_6 C2_6 110.83(10) . . ?
C4_6 B1_6 C6_6 110.40(12) . . ?
C2_6 B1_6 C6_6 108.37(11) . . ?
C4_6 B1_6 H1_6 109.1 . . ?
C2_6 B1_6 H1_6 109.1 . . ?
C6_6 B1_6 H1_6 109.1 . . ?
N3_6 C2_6 B1_6 173.23(19) . . ?
N5_6 C4_6 B1_6 174.3(2) . . ?
N7_6 C6_6 B1_6 175.8(2) . . ?
N1_71 C2_71 C3_71 174.7(7) . . ?
C2_71 C3_71 H3A_71 109.5 . . ?
C2_71 C3_71 H3B_71 109.5 . . ?
H3A_71 C3_71 H3B_71 109.5 . . ?
C2_71 C3_71 H3C_71 109.5 . . ?
H3A_71 C3_71 H3C_71 109.5 . . ?
H3B_71 C3_71 H3C_71 109.5 . . ?
C2_80 C1_80 H1A_80 109.5 . . ?
C2_80 C1_80 H1B_80 109.5 . . ?
H1A_80 C1_80 H1B_80 109.5 . . ?
C2_80 C1_80 H1C_80 109.5 . . ?
H1A_80 C1_80 H1C_80 109.5 . . ?
H1B_80 C1_80 H1C_80 109.5 . . ?
C3_80 C2_80 C1_80 109.5 . . ?
C3_80 C2_80 H2A_80 109.8 . . ?
C1_80 C2_80 H2A_80 109.8 . . ?
C3_80 C2_80 H2B_80 109.8 . . ?
C1_80 C2_80 H2B_80 109.8 . . ?
H2A_80 C2_80 H2B_80 108.2 . . ?
C4_80 C3_80 C2_80 109.5 . . ?
C4_80 C3_80 H3A_80 109.8 . . ?
C2_80 C3_80 H3A_80 109.8 . . ?
C4_80 C3_80 H3B_80 109.8 . . ?
C2_80 C3_80 H3B_80 109.8 . . ?
H3A_80 C3_80 H3B_80 108.2 . . ?
C5_80 C4_80 C3_80 109.5 . . ?
C5_80 C4_80 H4A_80 109.8 . . ?
C3_80 C4_80 H4A_80 109.8 . . ?
C5_80 C4_80 H4B_80 109.8 . . ?
C3_80 C4_80 H4B_80 109.8 . . ?
H4A_80 C4_80 H4B_80 108.2 . . ?
C4_80 C5_80 C6_80 109.5 . . ?
C4_80 C5_80 H5A_80 109.8 . . ?
C6_80 C5_80 H5A_80 109.8 . . ?
C4_80 C5_80 H5B_80 109.8 . . ?
C6_80 C5_80 H5B_80 109.8 . . ?
H5A_80 C5_80 H5B_80 108.2 . . ?
C5_80 C6_80 H6A_80 109.5 . . ?
C5_80 C6_80 H6B_80 109.5 . . ?
H6A_80 C6_80 H6B_80 109.5 . . ?
C5_80 C6_80 H6C_80 109.5 . . ?
H6A_80 C6_80 H6C_80 109.5 . . ?
H6B_80 C6_80 H6C_80 109.5 . . ?

_refine_diff_density_max         1.770
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_Compound_1d
_database_code_depnum_ccdc_archive 'CCDC 2328056'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C28 H48 N8 Ni), 8(C4 B N4), 3(C4 H8 O)'
_chemical_formula_sum            'C156 H216 B8 N64 Ni4 O3'
_chemical_formula_weight         3357.24

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   18.15920(10)
_cell_length_b                   18.15920(10)
_cell_length_c                   28.63700(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9443.24(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    64912
_cell_measurement_theta_min      2.8780
_cell_measurement_theta_max      79.3920

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.964
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_T_min  0.76943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            97259
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.442
_diffrn_reflns_theta_max         80.309
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5174
_reflns_number_gt                5083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
'The crystal structure contained a 2-fold disordered TCB anion, which was restrained using a preset geometry (FRAG) and adjusted using similarity and rigid body restraints. The co-crystallized thf solvent molecules lie on symmetry elements and were Refined as ghosts (PART -1 and PART -2) and also using a preset geometry (FRAG) and similarity and rigid body restraints (RIGU, SIMU).'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1281P)²+16.4094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2173 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5174
_refine_ls_number_parameters     285
_refine_ls_number_restraints     369
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2008
_refine_ls_wR_factor_gt          0.1999
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ni01 Ni 0.500000 0.500000 0.81729(4) 0.0241(3) Uani 1 4 d S T P . .
Ni02 Ni 0.000000 0.500000 0.500000 0.0256(3) Uani 1 4 d S T P . .
O1_1 O 0.5042(10) 0.5035(14) 0.9993(6) 0.0275(18) Uiso 0.125 1 d G U P A -1
C2_1 C 0.4703(11) 0.4634(12) 1.0390(6) 0.048(5) Uiso 0.125 1 d G U P A -1
H2A_1 H 0.466193 0.494640 1.067267 0.057 Uiso 0.125 1 calc R U P A -1
H2B_1 H 0.497222 0.417577 1.046667 0.057 Uiso 0.125 1 calc R U P A -1
C3_1 C 0.3955(11) 0.4481(14) 1.0168(6) 0.062(6) Uiso 0.125 1 d G U P A -1
H3A_1 H 0.355346 0.469580 1.035855 0.074 Uiso 0.125 1 calc R U P A -1
H3B_1 H 0.387037 0.394407 1.013832 0.074 Uiso 0.125 1 calc R U P A -1
C4_1 C 0.4722(9) 0.5080(11) 0.9601(6) 0.030(4) Uiso 0.125 1 d G U P A -1
H4A_1 H 0.496395 0.475618 0.936879 0.036 Uiso 0.125 1 calc R U P A -1
H4B_1 H 0.473053 0.559232 0.948356 0.036 Uiso 0.125 1 calc R U P A -1
C5_1 C 0.3988(9) 0.4845(12) 0.9687(6) 0.059(6) Uiso 0.125 1 d G U P A -1
H5A_1 H 0.383224 0.449045 0.944382 0.070 Uiso 0.125 1 calc R U P A -1
H5B_1 H 0.365038 0.527321 0.967726 0.070 Uiso 0.125 1 calc R U P A -1
O1_101 O 0.4553(16) 0.536(3) 0.3825(6) 0.169(19) Uiso 0.125 1 d G U P A -1
C2_101 C 0.5205(16) 0.495(3) 0.3761(6) 0.170(19) Uiso 0.125 1 d G U P A -1
H2A_101 H 0.563980 0.527486 0.379080 0.204 Uiso 0.125 1 calc R U P A -1
H2B_101 H 0.520868 0.473109 0.344388 0.204 Uiso 0.125 1 calc R U P A -1
C3_101 C 0.5239(17) 0.434(3) 0.4128(6) 0.171(19) Uiso 0.125 1 d G U P A -1
H3A_101 H 0.519598 0.384856 0.398022 0.205 Uiso 0.125 1 calc R U P A -1
H3B_101 H 0.570776 0.436205 0.430394 0.205 Uiso 0.125 1 calc R U P A -1
C4_101 C 0.4585(15) 0.448(2) 0.4451(6) 0.171(19) Uiso 0.125 1 d G U P A -1
H4A_101 H 0.475489 0.457821 0.477424 0.205 Uiso 0.125 1 calc R U P A -1
H4B_101 H 0.424511 0.405850 0.445329 0.205 Uiso 0.125 1 calc R U P A -1
C5_101 C 0.4206(15) 0.517(2) 0.4249(6) 0.170(19) Uiso 0.125 1 d G U P A -1
H5A_101 H 0.367895 0.506017 0.419253 0.204 Uiso 0.125 1 calc R U P A -1
H5B_101 H 0.423956 0.557917 0.447412 0.204 Uiso 0.125 1 calc R U P A -1
O1_102 O 0.2536(12) 0.485(2) 0.5013(6) 0.084(8) Uiso 0.125 1 d G U P A -2
C2_102 C 0.2992(13) 0.4446(16) 0.5323(6) 0.085(8) Uiso 0.125 1 d G U P A -2
H2A_102 H 0.316599 0.399107 0.516808 0.102 Uiso 0.125 1 calc R U P A -2
H2B_102 H 0.270891 0.430501 0.560460 0.102 Uiso 0.125 1 calc R U P A -2
C3_102 C 0.3651(11) 0.4924(14) 0.5462(6) 0.088(9) Uiso 0.125 1 d G U P A -2
H3A_102 H 0.361324 0.507659 0.579329 0.106 Uiso 0.125 1 calc R U P A -2
H3B_102 H 0.411824 0.465286 0.541727 0.106 Uiso 0.125 1 calc R U P A -2
C4_102 C 0.3615(15) 0.5593(15) 0.5140(6) 0.092(9) Uiso 0.125 1 d G U P A -2
H4A_102 H 0.406382 0.562593 0.494488 0.110 Uiso 0.125 1 calc R U P A -2
H4B_102 H 0.356529 0.605256 0.532303 0.110 Uiso 0.125 1 calc R U P A -2
C5_102 C 0.2934(15) 0.5468(17) 0.4836(6) 0.091(9) Uiso 0.125 1 d G U P A -2
H5A_102 H 0.261783 0.591204 0.483945 0.109 Uiso 0.125 1 calc R U P A -2
H5B_102 H 0.308437 0.537176 0.450891 0.109 Uiso 0.125 1 calc R U P A -2
B1_21 B 0.2869(3) 0.2733(4) 0.6396(2) 0.0857(17) Uani 0.579(16) 1 d G U P B 1
C2_21 C 0.3707(3) 0.2993(5) 0.6459(4) 0.088(2) Uani 0.579(16) 1 d G U P B 1
N3_21 N 0.4311(3) 0.3160(7) 0.6512(5) 0.095(4) Uani 0.579(16) 1 d G U P B 1
C4_21 C 0.2676(5) 0.2147(4) 0.6789(2) 0.088(2) Uani 0.579(16) 1 d G U P B 1
N5_21 N 0.2541(7) 0.1732(5) 0.7071(3) 0.109(3) Uani 0.579(16) 1 d G U P B 1
C6_21 C 0.2338(4) 0.3415(3) 0.6451(2) 0.086(2) Uani 0.579(16) 1 d G U P B 1
N7_21 N 0.1963(5) 0.3916(4) 0.6506(3) 0.093(3) Uani 0.579(16) 1 d G U P B 1
C8_21 C 0.2812(4) 0.2361(4) 0.5890(2) 0.084(2) Uani 0.579(16) 1 d G U P B 1
N9_21 N 0.2796(5) 0.2077(5) 0.5533(2) 0.094(3) Uani 0.579(16) 1 d G U P B 1
B1_22 B 0.2854(2) 0.26412(14) 0.64544(9) 0.0849(17) Uani 0.421(16) 1 d G U P B
2
C2_22 C 0.3697(2) 0.27933(19) 0.65931(10) 0.083(2) Uani 0.421(16) 1 d G U P B 2
N3_22 N 0.42996(19) 0.2883(2) 0.66990(10) 0.084(4) Uani 0.421(16) 1 d G U P B 2
C4_22 C 0.2516(2) 0.20578(12) 0.68075(10) 0.089(2) Uani 0.421(16) 1 d G U P B 2
N5_22 N 0.2277(3) 0.16443(11) 0.70614(11) 0.103(4) Uani 0.421(16) 1 d G U P B 2
C6_22 C 0.23987(17) 0.33774(12) 0.64909(7) 0.086(2) Uani 0.421(16) 1 d G U P B
2
N7_22 N 0.20756(13) 0.39165(10) 0.65332(6) 0.106(4) Uani 0.421(16) 1 d G U P B
2
C8_22 C 0.2861(2) 0.23105(15) 0.59360(10) 0.086(2) Uani 0.421(16) 1 d G U P B 2
N9_22 N 0.2887(3) 0.20542(17) 0.55705(10) 0.104(4) Uani 0.421(16) 1 d G U P B 2
C1_3 C 0.3943(2) 0.4915(2) 0.81753(12) 0.0288(7) Uani 1 1 d . . . . .
N2_3 N 0.34627(18) 0.51673(18) 0.84997(11) 0.0283(7) Uani 1 1 d . . . . .
C3_3 C 0.2740(2) 0.4965(3) 0.83900(15) 0.0376(9) Uani 1 1 d . . . . .
C4_3 C 0.2772(2) 0.4590(3) 0.79863(17) 0.0408(10) Uani 1 1 d . . . . .
N5_3 N 0.3514(2) 0.4567(2) 0.78604(13) 0.0342(8) Uani 1 1 d . . . . .
C6_3 C 0.3662(3) 0.5614(3) 0.88986(15) 0.0380(9) Uani 1 1 d . . . . .
H6A_3 H 0.331703 0.551957 0.915482 0.057 Uiso 1 1 calc R U . . .
H6B_3 H 0.364193 0.613555 0.881236 0.057 Uiso 1 1 calc R U . . .
H6C_3 H 0.416271 0.548829 0.899885 0.057 Uiso 1 1 calc R U . . .
C7_3 C 0.20969(17) 0.51828(17) 0.86778(5) 0.0486(13) Uani 1 1 d G . . . .
H7A_3 H 0.165288 0.494110 0.855803 0.073 Uiso 1 1 calc R U . . .
H7B_3 H 0.203382 0.571829 0.866322 0.073 Uiso 1 1 calc R U . . .
H7C_3 H 0.217908 0.503323 0.900249 0.073 Uiso 1 1 calc R U . . .
C8_3 C 0.21920(13) 0.42576(13) 0.76878(6) 0.0633(16) Uani 1 1 d G . . . .
H8A_3 H 0.171027 0.432520 0.783590 0.095 Uiso 1 1 calc R U . . .
H8B_3 H 0.229006 0.373037 0.764921 0.095 Uiso 1 1 calc R U . . .
H8C_3 H 0.219292 0.449764 0.738129 0.095 Uiso 1 1 calc R U . . .
C9_3 C 0.37804(12) 0.42312(19) 0.74282(8) 0.0470(12) Uani 1 1 d G . . . .
H9A_3 H 0.351173 0.443862 0.716214 0.070 Uiso 1 1 calc R U . . .
H9B_3 H 0.370034 0.369783 0.744022 0.070 Uiso 1 1 calc R U . . .
H9C_3 H 0.430758 0.433206 0.739247 0.070 Uiso 1 1 calc R U . . .
C1_4 C 0.00000(10) 0.50000(9) 0.56738(6) 0.0303(10) Uani 1 2 d G T P . .
N2_4 N 0.05521(9) 0.52143(8) 0.59614(5) 0.0329(7) Uani 1 1 d G . . . .
C3_4 C 0.03465(9) 0.51313(10) 0.64308(5) 0.0420(11) Uani 1 1 d G . . . .
C6_4 C 0.12584(8) 0.55113(8) 0.58167(4) 0.0420(10) Uani 1 1 d G . . . .
H6A_4 H 0.165519 0.524248 0.597405 0.063 Uiso 1 1 calc R U . . .
H6B_4 H 0.128503 0.603380 0.590054 0.063 Uiso 1 1 calc R U . . .
H6C_4 H 0.131183 0.545795 0.547785 0.063 Uiso 1 1 calc R U . . .
C7_4 C 0.08644(9) 0.53129(10) 0.68251(5) 0.0560(15) Uani 1 1 d G . . . .
H7A_4 H 0.065601 0.513578 0.712010 0.084 Uiso 1 1 calc R U . . .
H7B_4 H 0.093390 0.584744 0.684155 0.084 Uiso 1 1 calc R U . . .
H7C_4 H 0.134035 0.507362 0.677021 0.084 Uiso 1 1 calc R U . . .
C1_5 C 0.00000(10) 0.60622(9) 0.50000(5) 0.0288(9) Uani 1 2 d G T P . .
N2_5 N 0.05343(11) 0.65208(9) 0.48449(5) 0.0320(7) Uani 1 1 d G . . . .
C3_5 C 0.03318(13) 0.72621(9) 0.49019(6) 0.0383(10) Uani 1 1 d G . . . .
C6_5 C 0.12236(12) 0.62979(12) 0.46318(5) 0.0424(10) Uani 1 1 d G . . . .
H6A_5 H 0.163113 0.656658 0.477763 0.064 Uiso 1 1 calc R U . . .
H6B_5 H 0.121032 0.640871 0.429694 0.064 Uiso 1 1 calc R U . . .
H6C_5 H 0.129502 0.576764 0.467662 0.064 Uiso 1 1 calc R U . . .
C7_5 C 0.08142(16) 0.78763(10) 0.47576(7) 0.0557(15) Uani 1 1 d G . . . .
H7A_5 H 0.056886 0.834567 0.482340 0.084 Uiso 1 1 calc R U . . .
H7B_5 H 0.091537 0.783926 0.442228 0.084 Uiso 1 1 calc R U . . .
H7C_5 H 0.127840 0.785152 0.493144 0.084 Uiso 1 1 calc R U . . .


_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
Ni01 C1_3 1.927(4) . ?
Ni01 C1_3 1.927(4) 2_665 ?
Ni01 C1_3 1.927(4) 4_565 ?
Ni01 C1_3 1.927(4) 3_655 ?
Ni02 C1_5 1.9288(17) . ?
Ni02 C1_5 1.9288(17) 2_565 ?
Ni02 C1_4 1.9294(16) 5_556 ?
Ni02 C1_4 1.9295(16) . ?
O1_1 C4_1 1.2653 . ?
O1_1 C2_1 1.4850 . ?
C2_1 C3_1 1.5267 . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C5_1 1.5302 . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 C5_1 1.4217 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
O1_101 C5_101 1.4137 . ?
O1_101 C2_101 1.4138 . ?
C2_101 C3_101 1.5305 . ?
C2_101 H2A_101 0.9900 . ?
C2_101 H2B_101 0.9900 . ?
C3_101 C4_101 1.5269 . ?
C3_101 H3A_101 0.9900 . ?
C3_101 H3B_101 0.9900 . ?
C4_101 C5_101 1.5303 . ?
C4_101 H4A_101 0.9900 . ?
C4_101 H4B_101 0.9900 . ?
C5_101 H5A_101 0.9900 . ?
C5_101 H5B_101 0.9900 . ?
O1_102 C5_102 1.4214 . ?
O1_102 C2_102 1.4217 . ?
C2_102 C3_102 1.5306 . ?
C2_102 H2A_102 0.9900 . ?
C2_102 H2B_102 0.9900 . ?
C3_102 C4_102 1.5269 . ?
C3_102 H3A_102 0.9900 . ?
C3_102 H3B_102 0.9900 . ?
C4_102 C5_102 1.5299 . ?
C4_102 H4A_102 0.9900 . ?
C4_102 H4B_102 0.9900 . ?
C5_102 H5A_102 0.9900 . ?
C5_102 H5B_102 0.9900 . ?
B1_21 C6_21 1.5758 . ?
B1_21 C4_21 1.5885 . ?
B1_21 C8_21 1.6013 . ?
B1_21 C2_21 1.6041 . ?
C2_21 N3_21 1.1476 . ?
C4_21 N5_21 1.1314 . ?
C6_21 N7_21 1.1477 . ?
C8_21 N9_21 1.1466 . ?
B1_22 C6_22 1.5758 . ?
B1_22 C4_22 1.5883 . ?
B1_22 C8_22 1.6014 . ?
B1_22 C2_22 1.6041 . ?
C2_22 N3_22 1.1476 . ?
C4_22 N5_22 1.1316 . ?
C6_22 N7_22 1.1477 . ?
C8_22 N9_22 1.1466 . ?
C1_3 N5_3 1.348(5) . ?
C1_3 N2_3 1.353(5) . ?
N2_3 C3_3 1.399(5) . ?
N2_3 C6_3 1.447(6) . ?
C3_3 C4_3 1.343(7) . ?
C3_3 C7_3 1.483(5) . ?
C4_3 N5_3 1.395(6) . ?
C4_3 C8_3 1.485(5) . ?
N5_3 C9_3 1.462(5) . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C1_4 N2_4 1.355(2) 2_565 ?
C1_4 N2_4 1.3546 . ?
N2_4 C3_4 1.4031 . ?
N2_4 C6_4 1.4518 . ?
C3_4 C3_4 1.346(3) 2_565 ?
C3_4 C7_4 1.5062 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C1_5 N2_5 1.353(3) 5_556 ?
C1_5 N2_5 1.3536 . ?
N2_5 C3_5 1.4049 . ?
N2_5 C6_5 1.4503 . ?
C3_5 C3_5 1.330(5) 5_556 ?
C3_5 C7_5 1.4772 . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_3 Ni01 C1_3 179.6(2) . 2_665 ?
C1_3 Ni01 C1_3 90.001(1) . 4_565 ?
C1_3 Ni01 C1_3 89.999(2) 2_665 4_565 ?
C1_3 Ni01 C1_3 89.998(2) . 3_655 ?
C1_3 Ni01 C1_3 89.999(1) 2_665 3_655 ?
C1_3 Ni01 C1_3 179.6(2) 4_565 3_655 ?
C1_5 Ni02 C1_5 180.00(15) . 2_565 ?
C1_5 Ni02 C1_4 90.00(7) . 5_556 ?
C1_5 Ni02 C1_4 90.00(7) 2_565 5_556 ?
C1_5 Ni02 C1_4 90.00(7) . . ?
C1_5 Ni02 C1_4 90.00(7) 2_565 . ?
C1_4 Ni02 C1_4 180.00(11) 5_556 . ?
C4_1 O1_1 C2_1 121.4 . . ?
O1_1 C2_1 C3_1 98.0 . . ?
O1_1 C2_1 H2A_1 112.2 . . ?
C3_1 C2_1 H2A_1 112.2 . . ?
O1_1 C2_1 H2B_1 112.2 . . ?
C3_1 C2_1 H2B_1 112.2 . . ?
H2A_1 C2_1 H2B_1 109.8 . . ?
C2_1 C3_1 C5_1 105.1 . . ?
C2_1 C3_1 H3A_1 110.7 . . ?
C5_1 C3_1 H3A_1 110.7 . . ?
C2_1 C3_1 H3B_1 110.7 . . ?
C5_1 C3_1 H3B_1 110.7 . . ?
H3A_1 C3_1 H3B_1 108.8 . . ?
O1_1 C4_1 C5_1 105.0 . . ?
O1_1 C4_1 H4A_1 110.8 . . ?
C5_1 C4_1 H4A_1 110.8 . . ?
O1_1 C4_1 H4B_1 110.8 . . ?
C5_1 C4_1 H4B_1 110.8 . . ?
H4A_1 C4_1 H4B_1 108.8 . . ?
C4_1 C5_1 C3_1 108.8 . . ?
C4_1 C5_1 H5A_1 109.9 . . ?
C3_1 C5_1 H5A_1 109.9 . . ?
C4_1 C5_1 H5B_1 109.9 . . ?
C3_1 C5_1 H5B_1 109.9 . . ?
H5A_1 C5_1 H5B_1 108.3 . . ?
C5_101 O1_101 C2_101 110.6 . . ?
O1_101 C2_101 C3_101 109.2 . . ?
O1_101 C2_101 H2A_101 109.8 . . ?
C3_101 C2_101 H2A_101 109.8 . . ?
O1_101 C2_101 H2B_101 109.8 . . ?
C3_101 C2_101 H2B_101 109.8 . . ?
H2A_101 C2_101 H2B_101 108.3 . . ?
C4_101 C3_101 C2_101 105.1 . . ?
C4_101 C3_101 H3A_101 110.7 . . ?
C2_101 C3_101 H3A_101 110.7 . . ?
C4_101 C3_101 H3B_101 110.7 . . ?
C2_101 C3_101 H3B_101 110.7 . . ?
H3A_101 C3_101 H3B_101 108.8 . . ?
C3_101 C4_101 C5_101 105.1 . . ?
C3_101 C4_101 H4A_101 110.7 . . ?
C5_101 C4_101 H4A_101 110.7 . . ?
C3_101 C4_101 H4B_101 110.7 . . ?
C5_101 C4_101 H4B_101 110.7 . . ?
H4A_101 C4_101 H4B_101 108.8 . . ?
O1_101 C5_101 C4_101 109.2 . . ?
O1_101 C5_101 H5A_101 109.8 . . ?
C4_101 C5_101 H5A_101 109.8 . . ?
O1_101 C5_101 H5B_101 109.8 . . ?
C4_101 C5_101 H5B_101 109.8 . . ?
H5A_101 C5_101 H5B_101 108.3 . . ?
C5_102 O1_102 C2_102 109.7 . . ?
O1_102 C2_102 C3_102 108.8 . . ?
O1_102 C2_102 H2A_102 109.9 . . ?
C3_102 C2_102 H2A_102 109.9 . . ?
O1_102 C2_102 H2B_102 109.9 . . ?
C3_102 C2_102 H2B_102 109.9 . . ?
H2A_102 C2_102 H2B_102 108.3 . . ?
C4_102 C3_102 C2_102 105.1 . . ?
C4_102 C3_102 H3A_102 110.7 . . ?
C2_102 C3_102 H3A_102 110.7 . . ?
C4_102 C3_102 H3B_102 110.7 . . ?
C2_102 C3_102 H3B_102 110.7 . . ?
H3A_102 C3_102 H3B_102 108.8 . . ?
C3_102 C4_102 C5_102 105.1 . . ?
C3_102 C4_102 H4A_102 110.7 . . ?
C5_102 C4_102 H4A_102 110.7 . . ?
C3_102 C4_102 H4B_102 110.7 . . ?
C5_102 C4_102 H4B_102 110.7 . . ?
H4A_102 C4_102 H4B_102 108.8 . . ?
O1_102 C5_102 C4_102 108.8 . . ?
O1_102 C5_102 H5A_102 109.9 . . ?
C4_102 C5_102 H5A_102 109.9 . . ?
O1_102 C5_102 H5B_102 109.9 . . ?
C4_102 C5_102 H5B_102 109.9 . . ?
H5A_102 C5_102 H5B_102 108.3 . . ?
C6_21 B1_21 C4_21 108.7 . . ?
C6_21 B1_21 C8_21 112.5 . . ?
C4_21 B1_21 C8_21 110.0 . . ?
C6_21 B1_21 C2_21 109.8 . . ?
C4_21 B1_21 C2_21 109.0 . . ?
C8_21 B1_21 C2_21 106.7 . . ?
N3_21 C2_21 B1_21 178.0 . . ?
N5_21 C4_21 B1_21 179.5 . . ?
N7_21 C6_21 B1_21 177.6 . . ?
N9_21 C8_21 B1_21 177.2 . . ?
C6_22 B1_22 C4_22 108.7 . . ?
C6_22 B1_22 C8_22 112.5 . . ?
C4_22 B1_22 C8_22 110.0 . . ?
C6_22 B1_22 C2_22 109.8 . . ?
C4_22 B1_22 C2_22 109.0 . . ?
C8_22 B1_22 C2_22 106.7 . . ?
N3_22 C2_22 B1_22 178.0 . . ?
N5_22 C4_22 B1_22 179.5 . . ?
N7_22 C6_22 B1_22 177.6 . . ?
N9_22 C8_22 B1_22 177.2 . . ?
N5_3 C1_3 N2_3 104.3(3) . . ?
N5_3 C1_3 Ni01 127.6(3) . . ?
N2_3 C1_3 Ni01 128.1(3) . . ?
C1_3 N2_3 C3_3 111.2(3) . . ?
C1_3 N2_3 C6_3 124.8(3) . . ?
C3_3 N2_3 C6_3 124.0(4) . . ?
C4_3 C3_3 N2_3 106.6(4) . . ?
C4_3 C3_3 C7_3 130.5(4) . . ?
N2_3 C3_3 C7_3 122.9(4) . . ?
C3_3 C4_3 N5_3 106.3(4) . . ?
C3_3 C4_3 C8_3 132.1(4) . . ?
N5_3 C4_3 C8_3 121.6(4) . . ?
C1_3 N5_3 C4_3 111.7(4) . . ?
C1_3 N5_3 C9_3 124.8(3) . . ?
C4_3 N5_3 C9_3 123.4(3) . . ?
N2_3 C6_3 H6A_3 109.5 . . ?
N2_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
N2_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C3_3 C7_3 H7A_3 109.5 . . ?
C3_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C3_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
N5_3 C9_3 H9A_3 109.5 . . ?
N5_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
N5_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
N2_4 C1_4 N2_4 105.10(8) 2_565 . ?
N2_4 C1_4 Ni02 127.45(13) 2_565 . ?
N2_4 C1_4 Ni02 127.45(6) . . ?
C1_4 N2_4 C3_4 110.8 . . ?
C1_4 N2_4 C6_4 125.9 . . ?
C3_4 N2_4 C6_4 123.3 . . ?
C3_4 C3_4 N2_4 106.7 2_565 . ?
C3_4 C3_4 C7_4 131.4 2_565 . ?
N2_4 C3_4 C7_4 121.9 . . ?
N2_4 C6_4 H6A_4 109.5 . . ?
N2_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
N2_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C3_4 C7_4 H7A_4 109.5 . . ?
C3_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C3_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
N2_5 C1_5 N2_5 104.05(11) 5_556 . ?
N2_5 C1_5 Ni02 127.97(17) 5_556 . ?
N2_5 C1_5 Ni02 127.97(7) . . ?
C1_5 N2_5 C3_5 111.3 . . ?
C1_5 N2_5 C6_5 125.8 . . ?
C3_5 N2_5 C6_5 122.8 . . ?
C3_5 C3_5 N2_5 106.6 5_556 . ?
C3_5 C3_5 C7_5 131.0 5_556 . ?
N2_5 C3_5 C7_5 122.4 . . ?
N2_5 C6_5 H6A_5 109.5 . . ?
N2_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
N2_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
C3_5 C7_5 H7A_5 109.5 . . ?
C3_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C3_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?

_refine_diff_density_max         1.557
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_Compound_trans_5c
_database_code_depnum_ccdc_archive 'CCDC 2328058'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2 (C43 H50 B2 N10 Ni), C2 H3 N'
_chemical_formula_sum            'C98 H103 B4 N21 Ni2'
_chemical_formula_weight         1735.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   34.8025(3)
_cell_length_b                   11.91890(10)
_cell_length_c                   23.7047(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.6480(10)
_cell_angle_gamma                90
_cell_volume                     9513.29(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33948
_cell_measurement_theta_min      2.6300
_cell_measurement_theta_max      79.8330

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             3656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.933
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            50869
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.625
_diffrn_reflns_theta_max         80.327
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.748
_diffrn_reflns_point_group_measured_fraction_full 0.783
_reflns_number_total             15582
_reflns_number_gt                13900
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.469
_reflns_Friedel_fraction_max     0.502
_reflns_Friedel_fraction_full    0.547

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin. The ADPs of the carbon atoms of the mesityl groups were restrained using similarity and rigid body restraints (SIMU and RIGU). Also the H-B Bond was fixed (DFIX) to be equal as in other coordinated MHB-compunds.'
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+2.1365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.'
;
_refine_ls_abs_structure_Flack   0.47(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15582
_refine_ls_number_parameters     1178
_refine_ls_number_restraints     791
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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
Ni01 Ni 0.63145(2) 0.24280(5) 0.32530(3) 0.02752(18) Uani 1 1 d . . . . .
N1 N 0.54667(9) 0.2983(4) 0.31667(15) 0.0336(8) Uani 1 1 d . . . . .
B1 B 0.64941(15) 0.5903(5) 0.2553(2) 0.0375(12) Uani 1 1 d D . . . .
Ni02 Ni 0.36850(2) 0.80073(5) 0.17475(3) 0.02737(18) Uani 1 1 d . . . . .
N2 N 0.55500(10) 0.2308(3) 0.23669(16) 0.0322(8) Uani 1 1 d . . . . .
B2 B 0.62724(15) -0.1164(4) 0.3918(2) 0.0365(11) Uani 1 1 d D . . . .
H2B H 0.6297(15) -0.180(3) 0.3557(16) 0.059(14) Uiso 1 1 d D . . . .
N003 N 0.62731(10) 0.0956(3) 0.34677(17) 0.0319(8) Uani 1 1 d . . . . .
B3 B 0.35002(16) 0.4545(5) 0.2454(3) 0.0409(13) Uani 1 1 d D . . . .
H3B H 0.3280(15) 0.396(5) 0.215(2) 0.074(19) Uiso 1 1 d D . . . .
N004 N 0.36281(10) 0.6543(4) 0.19701(15) 0.0310(8) Uani 1 1 d . . . . .
B4 B 0.37126(14) 1.1577(6) 0.1090(2) 0.0425(13) Uani 1 1 d D . . . .
H4B H 0.3582(10) 1.218(3) 0.1336(13) 0.025(8) Uiso 1 1 d D . . . .
N005 N 0.28505(10) 0.8796(4) 0.15625(15) 0.0309(8) Uani 1 1 d . . . . .
N006 N 0.29047(9) 0.7499(4) 0.09739(14) 0.0309(8) Uani 1 1 d . . . . .
C007 C 0.37352(13) 1.0398(4) 0.1361(2) 0.0345(10) Uani 1 1 d . . . . .
N009 N 0.45320(9) 0.7453(4) 0.18398(14) 0.0308(7) Uani 1 1 d . . . . .
N00A N 0.44516(9) 0.8126(4) 0.26348(14) 0.0301(8) Uani 1 1 d . . . . .
N00C N 0.70972(9) 0.2960(4) 0.40356(14) 0.0309(7) Uani 1 1 d . . . . .
N00D N 0.71490(9) 0.1642(4) 0.34298(15) 0.0310(8) Uani 1 1 d . . . . .
C00F C 0.35866(13) 0.5707(4) 0.2159(2) 0.0346(10) Uani 1 1 d . . . . .
N00G N 0.37274(10) 0.9468(4) 0.15370(16) 0.0350(9) Uani 1 1 d . . . . .
N00I N 0.44602(15) 1.2190(5) 0.0994(2) 0.0525(12) Uani 1 1 d . . . . .
N00J N 0.63724(10) 0.3879(4) 0.30355(16) 0.0320(9) Uani 1 1 d . . . . .
C00K C 0.68779(11) 0.2345(4) 0.35812(17) 0.0299(8) Uani 1 1 d . . . . .
N00M N 0.68572(14) 0.5314(5) 0.1687(2) 0.0590(14) Uani 1 1 d . . . . .
N00Q N 0.41975(13) 0.3456(5) 0.2924(2) 0.0563(13) Uani 1 1 d . . . . .
N00Y N 0.55473(12) -0.1777(4) 0.4019(2) 0.0466(11) Uani 1 1 d . . . . .
C012 C 0.41478(15) 1.1919(4) 0.1028(2) 0.0406(11) Uani 1 1 d . . . . .
N017 N 0.58007(14) 0.6996(4) 0.2067(2) 0.0546(13) Uani 1 1 d . . . . .
C018 C 0.31127(10) 0.8113(4) 0.14180(16) 0.0291(9) Uani 1 1 d . . . . .
C01D C 0.67113(14) 0.5569(5) 0.2055(2) 0.0432(11) Uani 1 1 d . . . . .
C01G C 0.42553(11) 0.7873(4) 0.20831(18) 0.0297(8) Uani 1 1 d . . . . .
N01I N 0.68046(12) -0.0943(5) 0.4987(2) 0.0536(13) Uani 1 1 d . . . . .
N01P N 0.31982(14) 1.1392(5) 0.0021(2) 0.0620(16) Uani 1 1 d . . . . .
C01U C 0.60913(13) 0.6521(5) 0.2274(2) 0.0415(11) Uani 1 1 d . . . . .
C01Z C 0.65813(14) -0.1058(5) 0.4540(2) 0.0471(13) Uani 1 1 d . . . . .
N022 N 0.31337(15) 0.5123(5) 0.3291(2) 0.0595(14) Uani 1 1 d . . . . .
C26 C 0.57486(12) 0.2542(4) 0.29207(16) 0.0302(8) Uani 1 1 d . . . . .
C02B C 0.39114(14) 0.3916(5) 0.2726(2) 0.0405(11) Uani 1 1 d . . . . .
C02C C 0.64171(13) 0.4759(4) 0.2846(2) 0.0337(10) Uani 1 1 d . . . . .
C02R C 0.32889(13) 0.4855(5) 0.2943(2) 0.0448(12) Uani 1 1 d . . . . .
C02S C 0.34161(13) 1.1488(5) 0.0460(2) 0.0414(11) Uani 1 1 d . . . . .
C02U C 0.58514(12) -0.1516(5) 0.3971(2) 0.0401(11) Uani 1 1 d . . . . .
C02Y C 0.500000 0.1581(11) 0.000000 0.067(3) Uani 1 2 d S T P . .
H103 H 0.523617 0.130692 -0.011079 0.07(3) Uiso 0.5 1 calc R . P . .
H104 H 0.476091 0.130692 -0.028005 1.9(17) Uiso 0.5 1 calc R . P . .
H105 H 0.500292 0.130692 0.039084 0.09(4) Uiso 0.5 1 calc R . P . .
C036 C 0.500000 0.2694(8) 0.000000 0.054(2) Uani 1 2 d S T P . .
C037 C 0.500000 -0.2317(11) 0.500000 0.072(3) Uani 1 2 d S T P . .
H100 H 0.527036 -0.259135 0.503373 0.12(5) Uiso 0.5 1 calc R . P . .
H101 H 0.482419 -0.259135 0.463546 0.4(3) Uiso 0.5 1 calc R . P . .
H102 H 0.490545 -0.259135 0.533081 0.16(7) Uiso 0.5 1 calc R . P . .
C03A C 0.62659(12) 0.0103(5) 0.3633(2) 0.0355(11) Uani 1 1 d . . . . .
C03G C 0.500000 -0.1037(7) 0.500000 0.0484(18) Uani 1 2 d S T P . .
N03J N 0.500000 -0.0024(8) 0.500000 0.091(2) Uani 1 2 d S T P . .
N03K N 0.500000 0.3739(5) 0.000000 0.090(2) Uani 1 2 d S T P . .
C1 C 0.75275(12) 0.1806(5) 0.3793(2) 0.0370(10) Uani 1 1 d . . . . .
H1 H 0.776176 0.140601 0.378241 0.044 Uiso 1 1 calc R U . . .
C2 C 0.74969(12) 0.2634(5) 0.41591(18) 0.0363(11) Uani 1 1 d . . . . .
H2 H 0.770842 0.294702 0.445122 0.044 Uiso 1 1 calc R U . . .
C3 C 0.51530(12) 0.2591(5) 0.22683(19) 0.0377(11) Uani 1 1 d . . . . .
H3 H 0.495604 0.250104 0.191187 0.045 Uiso 1 1 calc R U . . .
C4 C 0.50964(11) 0.3006(5) 0.2753(2) 0.0396(10) Uani 1 1 d . . . . .
H4 H 0.485253 0.327128 0.281319 0.047 Uiso 1 1 calc R U . . .
C5 C 0.49001(12) 0.7427(5) 0.22293(19) 0.0362(9) Uani 1 1 d . . . . .
H5 H 0.514067 0.716631 0.215519 0.043 Uiso 1 1 calc R U . . .
C6 C 0.48518(11) 0.7848(5) 0.27436(19) 0.0352(10) Uani 1 1 d . . . . .
H6 H 0.504963 0.793326 0.309962 0.042 Uiso 1 1 calc R U . . .
C7 C 0.25061(11) 0.7785(4) 0.0830(2) 0.0353(11) Uani 1 1 d . . . . .
H7 H 0.230058 0.747569 0.052788 0.042 Uiso 1 1 calc R U . . .
C8 C 0.24717(12) 0.8595(4) 0.12107(19) 0.0343(10) Uani 1 1 d . . . . .
H8 H 0.223363 0.896074 0.123415 0.041 Uiso 1 1 calc R U . . .
C1_1 C 0.70758(12) 0.0828(4) 0.29737(19) 0.0315(9) Uani 1 1 d . . . . .
C2_1 C 0.69730(13) 0.1189(4) 0.2398(2) 0.0347(10) Uani 1 1 d . . . . .
C3_1 C 0.69215(14) 0.0393(5) 0.1957(2) 0.0391(11) Uani 1 1 d . . . . .
H3_1 H 0.685140 0.063788 0.156318 0.047 Uiso 1 1 calc R U . . .
C4_1 C 0.69694(14) -0.0755(4) 0.2074(2) 0.0376(10) Uani 1 1 d . . . . .
C5_1 C 0.70827(14) -0.1081(4) 0.2676(2) 0.0381(10) Uani 1 1 d . . . . .
H5_1 H 0.712274 -0.185346 0.277109 0.046 Uiso 1 1 calc R U . . .
C6_1 C 0.71346(13) -0.0314(4) 0.3114(2) 0.0321(9) Uani 1 1 d . . . . .
C7_1 C 0.69285(14) 0.2418(5) 0.2231(2) 0.0389(10) Uani 1 1 d . . . . .
H7A_1 H 0.666831 0.268799 0.226011 0.058 Uiso 1 1 calc R U . . .
H7B_1 H 0.695027 0.250868 0.182885 0.058 Uiso 1 1 calc R U . . .
H7C_1 H 0.713813 0.285273 0.249412 0.058 Uiso 1 1 calc R U . . .
C8_1 C 0.69054(17) -0.1613(5) 0.1594(2) 0.0494(13) Uani 1 1 d . . . . .
H8A_1 H 0.695527 -0.126948 0.124387 0.074 Uiso 1 1 calc R U . . .
H8B_1 H 0.663097 -0.188500 0.150792 0.074 Uiso 1 1 calc R U . . .
H8C_1 H 0.708817 -0.224284 0.171820 0.074 Uiso 1 1 calc R U . . .
C9_1 C 0.72763(14) -0.0693(4) 0.3742(2) 0.0374(10) Uani 1 1 d . . . . .
H9A_1 H 0.714421 -0.024924 0.398553 0.056 Uiso 1 1 calc R U . . .
H9B_1 H 0.756434 -0.058831 0.387586 0.056 Uiso 1 1 calc R U . . .
H9C_1 H 0.721221 -0.148876 0.376989 0.056 Uiso 1 1 calc R U . . .
C1_2 C 0.69397(12) 0.3805(4) 0.43480(19) 0.0307(8) Uani 1 1 d . U . . .
C2_2 C 0.70315(12) 0.4916(5) 0.42828(19) 0.0340(9) Uani 1 1 d . U . . .
C3_2 C 0.68723(12) 0.5719(4) 0.45892(19) 0.0362(9) Uani 1 1 d . U . . .
H3_2 H 0.692442 0.648885 0.453596 0.043 Uiso 1 1 calc R U . . .
C4_2 C 0.66465(13) 0.5447(5) 0.4959(2) 0.0377(10) Uani 1 1 d . U . . .
C7_2 C 0.73051(13) 0.5248(5) 0.3901(2) 0.0395(11) Uani 1 1 d . U . . .
H7A_2 H 0.725548 0.475879 0.355771 0.059 Uiso 1 1 calc R U . . .
H7B_2 H 0.758225 0.517045 0.412343 0.059 Uiso 1 1 calc R U . . .
H7C_2 H 0.725346 0.602937 0.377520 0.059 Uiso 1 1 calc R U . . .
C6_2 C 0.67231(13) 0.3458(4) 0.4733(2) 0.0361(9) Uani 1 1 d . U . . .
C5_2 C 0.65756(13) 0.4292(5) 0.5037(2) 0.0374(9) Uani 1 1 d . U . . .
H5_2 H 0.642459 0.407926 0.530256 0.045 Uiso 1 1 calc R U . . .
C8_2 C 0.64657(14) 0.6293(5) 0.5283(2) 0.0452(12) Uani 1 1 d . U . . .
H8A_2 H 0.619571 0.646963 0.505618 0.068 Uiso 1 1 calc R U . . .
H8B_2 H 0.662685 0.697756 0.534072 0.068 Uiso 1 1 calc R U . . .
H8C_2 H 0.645639 0.598483 0.566212 0.068 Uiso 1 1 calc R U . . .
C9_2 C 0.66394(14) 0.2254(5) 0.4837(2) 0.0408(11) Uani 1 1 d . U . . .
H9A_2 H 0.642314 0.198152 0.451590 0.061 Uiso 1 1 calc R U . . .
H9B_2 H 0.656171 0.218677 0.520483 0.061 Uiso 1 1 calc R U . . .
H9C_2 H 0.687845 0.180508 0.485710 0.061 Uiso 1 1 calc R U . . .
C1_3 C 0.55097(13) 0.3298(5) 0.3772(2) 0.0379(10) Uani 1 1 d . U . . .
C2_3 C 0.54546(13) 0.2441(6) 0.4158(2) 0.0411(10) Uani 1 1 d . U . . .
C3_3 C 0.54750(14) 0.2784(7) 0.4725(2) 0.0515(12) Uani 1 1 d . U . . .
H3_3 H 0.544978 0.222525 0.499907 0.062 Uiso 1 1 calc R U . . .
C4_3 C 0.55271(14) 0.3837(7) 0.4910(2) 0.0567(13) Uani 1 1 d . U . . .
C5_3 C 0.55702(14) 0.4669(6) 0.4506(3) 0.0584(13) Uani 1 1 d . U . . .
H5_3 H 0.560418 0.542532 0.463523 0.070 Uiso 1 1 calc R U . . .
C6_3 C 0.55654(15) 0.4438(5) 0.3925(3) 0.0481(11) Uani 1 1 d . U . . .
C7_3 C 0.53713(16) 0.1266(5) 0.3963(2) 0.0478(12) Uani 1 1 d . U . . .
H7A_3 H 0.509064 0.109780 0.392806 0.072 Uiso 1 1 calc R U . . .
H7B_3 H 0.553742 0.075941 0.424909 0.072 Uiso 1 1 calc R U . . .
H7C_3 H 0.543071 0.116420 0.358387 0.072 Uiso 1 1 calc R U . . .
C8_3 C 0.55372(17) 0.4218(9) 0.5524(2) 0.078(2) Uani 1 1 d . U . . .
H8A_3 H 0.543411 0.498473 0.551296 0.118 Uiso 1 1 calc R U . . .
H8B_3 H 0.581137 0.419860 0.576426 0.118 Uiso 1 1 calc R U . . .
H8C_3 H 0.537256 0.371537 0.569204 0.118 Uiso 1 1 calc R U . . .
C9_3 C 0.56149(18) 0.5315(5) 0.3518(3) 0.0653(15) Uani 1 1 d . U . . .
H9A_3 H 0.557220 0.499646 0.312613 0.098 Uiso 1 1 calc R U . . .
H9B_3 H 0.588423 0.562304 0.364206 0.098 Uiso 1 1 calc R U . . .
H9C_3 H 0.542130 0.591451 0.351367 0.098 Uiso 1 1 calc R U . . .
C1_4 C 0.30561(12) 0.6650(5) 0.06479(18) 0.0322(9) Uani 1 1 d . U . . .
C2_4 C 0.29646(12) 0.5516(5) 0.07223(19) 0.0341(9) Uani 1 1 d . U . . .
C3_4 C 0.31193(13) 0.4706(5) 0.0415(2) 0.0390(10) Uani 1 1 d . U . . .
H3_4 H 0.306589 0.393369 0.045848 0.047 Uiso 1 1 calc R U . . .
C4_4 C 0.33586(13) 0.5041(5) 0.0033(2) 0.0388(10) Uani 1 1 d . U . . .
C5_4 C 0.34244(13) 0.6138(5) -0.0041(2) 0.0380(9) Uani 1 1 d . U . . .
H5_4 H 0.357421 0.634520 -0.030820 0.046 Uiso 1 1 calc R U . . .
C6_4 C 0.32817(13) 0.6983(4) 0.02602(19) 0.0319(9) Uani 1 1 d . U . . .
C7_4 C 0.26987(13) 0.5154(5) 0.1096(2) 0.0401(11) Uani 1 1 d . U . . .
H7A_4 H 0.242538 0.538639 0.091392 0.060 Uiso 1 1 calc R U . . .
H7B_4 H 0.278739 0.550407 0.148175 0.060 Uiso 1 1 calc R U . . .
H7C_4 H 0.270938 0.433623 0.113863 0.060 Uiso 1 1 calc R U . . .
C8_4 C 0.35338(15) 0.4126(5) -0.0277(2) 0.0502(13) Uani 1 1 d . U . . .
H8A_4 H 0.375085 0.374975 0.000340 0.075 Uiso 1 1 calc R U . . .
H8B_4 H 0.363608 0.446336 -0.058735 0.075 Uiso 1 1 calc R U . . .
H8C_4 H 0.332713 0.357780 -0.044724 0.075 Uiso 1 1 calc R U . . .
C9_4 C 0.33562(16) 0.8202(5) 0.0161(2) 0.0427(12) Uani 1 1 d . U . . .
H9A_4 H 0.361987 0.841399 0.039787 0.064 Uiso 1 1 calc R U . . .
H9B_4 H 0.315398 0.866129 0.027357 0.064 Uiso 1 1 calc R U . . .
H9C_4 H 0.334316 0.832434 -0.025190 0.064 Uiso 1 1 calc R U . . .
C1_5 C 0.29281(12) 0.9618(4) 0.2036(2) 0.0328(9) Uani 1 1 d . U . . .
C2_5 C 0.30296(12) 0.9229(4) 0.26176(19) 0.0325(9) Uani 1 1 d . U . . .
C3_5 C 0.30805(13) 1.0059(5) 0.3049(2) 0.0350(9) Uani 1 1 d . U . . .
H3_5 H 0.315068 0.983961 0.344707 0.042 Uiso 1 1 calc R U . . .
C4_5 C 0.30322(15) 1.1181(5) 0.2915(2) 0.0410(10) Uani 1 1 d . U . . .
C5_5 C 0.29287(12) 1.1521(5) 0.2353(2) 0.0394(10) Uani 1 1 d . U . . .
H5_5 H 0.289894 1.230010 0.226811 0.047 Uiso 1 1 calc R U . . .
C6_5 C 0.28633(13) 1.0735(5) 0.1885(2) 0.0388(10) Uani 1 1 d . U . . .
C7_5 C 0.30828(14) 0.8020(5) 0.27723(19) 0.0365(9) Uani 1 1 d . U . . .
H7A_5 H 0.335015 0.778225 0.276014 0.055 Uiso 1 1 calc R U . . .
H7B_5 H 0.288519 0.757704 0.249297 0.055 Uiso 1 1 calc R U . . .
H7C_5 H 0.304827 0.790478 0.316586 0.055 Uiso 1 1 calc R U . . .
C8_5 C 0.31020(17) 1.2050(5) 0.3400(2) 0.0499(13) Uani 1 1 d . U . . .
H8A_5 H 0.291756 1.267802 0.328051 0.075 Uiso 1 1 calc R U . . .
H8B_5 H 0.337575 1.232563 0.347879 0.075 Uiso 1 1 calc R U . . .
H8C_5 H 0.305763 1.170692 0.375415 0.075 Uiso 1 1 calc R U . . .
C9_5 C 0.27284(15) 1.1139(5) 0.1263(2) 0.0445(12) Uani 1 1 d . U . . .
H9A_5 H 0.282985 1.189784 0.123439 0.067 Uiso 1 1 calc R U . . .
H9B_5 H 0.243753 1.114731 0.114176 0.067 Uiso 1 1 calc R U . . .
H9C_5 H 0.283017 1.063240 0.100881 0.067 Uiso 1 1 calc R U . . .
C1_6 C 0.42909(13) 0.8680(5) 0.3073(2) 0.0359(9) Uani 1 1 d . U . . .
C3_6 C 0.41763(15) 0.8045(6) 0.3481(2) 0.0421(10) Uani 1 1 d . U . . .
C4_6 C 0.40462(14) 0.9749(7) 0.3946(2) 0.0507(13) Uani 1 1 d . U . . .
C5_6 C 0.41639(13) 1.0374(6) 0.3532(2) 0.0454(11) Uani 1 1 d . U . . .
H5_6 H 0.415782 1.117038 0.354856 0.055 Uiso 1 1 calc R U . . .
C6_6 C 0.42935(14) 0.9838(5) 0.3086(2) 0.0395(10) Uani 1 1 d . U . . .
C7_6 C 0.41928(19) 0.6810(6) 0.3492(3) 0.0517(13) Uani 1 1 d . U . . .
H7A_6 H 0.440093 0.656194 0.382971 0.078 Uiso 1 1 calc R U . . .
H7B_6 H 0.425236 0.653582 0.313341 0.078 Uiso 1 1 calc R U . . .
H7C_6 H 0.393597 0.651025 0.351956 0.078 Uiso 1 1 calc R U . . .
C8_6 C 0.39170(14) 1.0321(8) 0.4437(2) 0.068(2) Uani 1 1 d . U . . .
H8A_6 H 0.404981 0.996655 0.480870 0.102 Uiso 1 1 calc R U . . .
H8B_6 H 0.362868 1.024886 0.437344 0.102 Uiso 1 1 calc R U . . .
H8C_6 H 0.398895 1.111688 0.444882 0.102 Uiso 1 1 calc R U . . .
C9_6 C 0.44529(15) 1.0537(5) 0.2664(2) 0.0423(11) Uani 1 1 d . U . . .
H9A_6 H 0.447045 1.007495 0.232937 0.063 Uiso 1 1 calc R U . . .
H9B_6 H 0.471750 1.081935 0.285989 0.063 Uiso 1 1 calc R U . . .
H9C_6 H 0.427419 1.117176 0.252839 0.063 Uiso 1 1 calc R U . . .
C2_6 C 0.40435(15) 0.8600(6) 0.3918(2) 0.0492(13) Uani 1 1 d . . . . .
H2_6 H 0.395109 0.817658 0.419704 0.059 Uiso 1 1 calc R U . . .
C1_7 C 0.44853(12) 0.7150(4) 0.1236(2) 0.0351(9) Uani 1 1 d . U . . .
C2_7 C 0.45365(13) 0.7961(5) 0.0850(2) 0.0396(9) Uani 1 1 d . U . . .
C3_7 C 0.45296(13) 0.7660(6) 0.0273(2) 0.0478(11) Uani 1 1 d . U . . .
H3_7 H 0.456482 0.821337 0.000169 0.057 Uiso 1 1 calc R U . . .
C4_7 C 0.44688(14) 0.6512(6) 0.0101(2) 0.0543(12) Uani 1 1 d . U . . .
C5_7 C 0.44264(14) 0.5727(6) 0.0496(3) 0.0539(12) Uani 1 1 d . U . . .
H5_7 H 0.439022 0.496253 0.038188 0.065 Uiso 1 1 calc R U . . .
C6_7 C 0.44354(15) 0.6030(5) 0.1069(3) 0.0462(11) Uani 1 1 d . U . . .
C7_7 C 0.46290(16) 0.9179(5) 0.1025(2) 0.0466(12) Uani 1 1 d . U . . .
H7A_7 H 0.489198 0.922631 0.129828 0.070 Uiso 1 1 calc R U . . .
H7B_7 H 0.442843 0.946771 0.121273 0.070 Uiso 1 1 calc R U . . .
H7C_7 H 0.462610 0.962628 0.067736 0.070 Uiso 1 1 calc R U . . .
C8_7 C 0.44548(17) 0.6250(8) -0.0533(3) 0.076(2) Uani 1 1 d . U . . .
H8A_7 H 0.446544 0.695200 -0.074366 0.113 Uiso 1 1 calc R U . . .
H8B_7 H 0.420774 0.585253 -0.071218 0.113 Uiso 1 1 calc R U . . .
H8C_7 H 0.468220 0.577863 -0.054962 0.113 Uiso 1 1 calc R U . . .
C9_7 C 0.44041(17) 0.5104(5) 0.1507(3) 0.0636(15) Uani 1 1 d . U . . .
H9A_7 H 0.415066 0.517485 0.161253 0.095 Uiso 1 1 calc R U . . .
H9B_7 H 0.462344 0.517966 0.185706 0.095 Uiso 1 1 calc R U . . .
H9C_7 H 0.441828 0.436799 0.132890 0.095 Uiso 1 1 calc R U . . .
C1_8 C 0.57083(13) 0.1758(4) 0.19364(19) 0.0322(9) Uani 1 1 d . U . . .
C2_8 C 0.58276(14) 0.2427(5) 0.1512(2) 0.0393(10) Uani 1 1 d . U . . .
C3_8 C 0.59499(14) 0.1840(6) 0.1079(2) 0.0463(12) Uani 1 1 d . U . . .
H3_8 H 0.602926 0.225836 0.078670 0.056 Uiso 1 1 calc R U . . .
C4_8 C 0.59619(14) 0.0668(6) 0.1051(2) 0.0455(11) Uani 1 1 d . U . . .
C5_8 C 0.58353(13) 0.0063(5) 0.1478(2) 0.0419(10) Uani 1 1 d . U . . .
H5_8 H 0.583754 -0.073307 0.146339 0.050 Uiso 1 1 calc R U . . .
C6_8 C 0.57067(12) 0.0582(5) 0.1922(2) 0.0336(8) Uani 1 1 d . U . . .
C7_8 C 0.57924(19) 0.3703(5) 0.1521(2) 0.0536(15) Uani 1 1 d . U . . .
H7A_8 H 0.551350 0.391946 0.137097 0.080 Uiso 1 1 calc R U . . .
H7B_8 H 0.595065 0.403278 0.127455 0.080 Uiso 1 1 calc R U . . .
H7C_8 H 0.589039 0.397569 0.192122 0.080 Uiso 1 1 calc R U . . .
C8_8 C 0.60942(16) 0.0058(6) 0.0573(2) 0.0577(14) Uani 1 1 d . U . . .
H8A_8 H 0.609015 -0.075291 0.063901 0.087 Uiso 1 1 calc R U . . .
H8B_8 H 0.636436 0.029253 0.057421 0.087 Uiso 1 1 calc R U . . .
H8C_8 H 0.591362 0.023990 0.019438 0.087 Uiso 1 1 calc R U . . .
C9_8 C 0.55448(14) -0.0110(5) 0.2341(2) 0.0434(11) Uani 1 1 d . U . . .
H9A_8 H 0.560949 -0.090222 0.230214 0.065 Uiso 1 1 calc R U . . .
H9B_8 H 0.525584 -0.001982 0.225195 0.065 Uiso 1 1 calc R U . . .
H9C_8 H 0.566374 0.014082 0.274037 0.065 Uiso 1 1 calc R U . . .
H40 H 0.6685(10) 0.641(3) 0.2916(13) 0.028(10) Uiso 1 1 d 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
Ni01 N00J 1.830(5) . ?
Ni01 N003 1.842(4) . ?
Ni01 C00K 1.920(4) . ?
Ni01 C26 1.932(4) . ?
N1 C26 1.367(5) . ?
N1 C4 1.409(5) . ?
N1 C1_3 1.455(6) . ?
B1 C01U 1.573(7) . ?
B1 C02C 1.584(8) . ?
B1 C01D 1.604(7) . ?
B1 H40 1.12(2) . ?
Ni02 N00G 1.827(5) . ?
Ni02 N004 1.848(4) . ?
Ni02 C01G 1.949(4) . ?
Ni02 C018 1.951(3) . ?
N2 C26 1.349(5) . ?
N2 C3 1.384(5) . ?
N2 C1_8 1.435(6) . ?
B2 C02U 1.559(7) . ?
B2 C01Z 1.595(7) . ?
B2 C03A 1.653(7) . ?
B2 H2B 1.16(2) . ?
N003 C03A 1.092(7) . ?
B3 C02R 1.566(8) . ?
B3 C02B 1.599(7) . ?
B3 C00F 1.614(7) . ?
B3 H3B 1.14(2) . ?
N004 C00F 1.117(6) . ?
B4 C007 1.540(8) . ?
B4 C02S 1.589(7) . ?
B4 C012 1.610(7) . ?
B4 H4B 1.10(2) . ?
N005 C018 1.330(6) . ?
N005 C8 1.391(5) . ?
N005 C1_5 1.463(6) . ?
N006 C018 1.335(5) . ?
N006 C7 1.385(5) . ?
N006 C1_4 1.450(6) . ?
C007 N00G 1.187(7) . ?
N009 C01G 1.339(5) . ?
N009 C5 1.377(5) . ?
N009 C1_7 1.445(6) . ?
N00A C01G 1.347(5) . ?
N00A C6 1.391(5) . ?
N00A C1_6 1.458(6) . ?
N00C C00K 1.365(5) . ?
N00C C2 1.402(5) . ?
N00C C1_2 1.438(6) . ?
N00D C00K 1.376(5) . ?
N00D C1 1.393(5) . ?
N00D C1_1 1.427(6) . ?
N00I C012 1.157(7) . ?
N00J C02C 1.167(7) . ?
N00M C01D 1.157(7) . ?
N00Q C02B 1.129(6) . ?
N00Y C02U 1.137(6) . ?
N017 C01U 1.155(7) . ?
N01I C01Z 1.152(7) . ?
N01P C02S 1.129(7) . ?
N022 C02R 1.139(7) . ?
C02Y C036 1.326(17) . ?
C02Y H103 0.9800 . ?
C02Y H104 0.9800 . ?
C02Y H105 0.9800 . ?
C02Y H103 0.9799 2_655 ?
C02Y H104 0.9800 2_655 ?
C02Y H105 0.9800 2_655 ?
C036 N03K 1.246(12) . ?
C037 C03G 1.526(16) . ?
C037 H100 0.9800 . ?
C037 H101 0.9800 . ?
C037 H102 0.9800 . ?
C037 H100 0.9800 2_656 ?
C037 H101 0.9799 2_656 ?
C037 H102 0.9800 2_656 ?
C03G N03J 1.208(13) . ?
C1 C2 1.337(7) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.310(7) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.368(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.347(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C1_1 C2_1 1.388(6) . ?
C1_1 C6_1 1.403(7) . ?
C2_1 C3_1 1.389(7) . ?
C2_1 C7_1 1.516(7) . ?
C3_1 C4_1 1.398(7) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.434(7) . ?
C4_1 C8_1 1.503(7) . ?
C5_1 C6_1 1.362(7) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C9_1 1.513(6) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C1_2 C2_2 1.380(8) . ?
C1_2 C6_2 1.386(7) . ?
C2_2 C3_2 1.398(6) . ?
C2_2 C7_2 1.523(6) . ?
C3_2 C4_2 1.357(7) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.419(8) . ?
C4_2 C8_2 1.498(7) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C6_2 C5_2 1.399(7) . ?
C6_2 C9_2 1.497(8) . ?
C5_2 H5_2 0.9500 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C1_3 C6_3 1.406(8) . ?
C1_3 C2_3 1.416(8) . ?
C2_3 C3_3 1.390(7) . ?
C2_3 C7_3 1.479(9) . ?
C3_3 C4_3 1.327(11) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.412(10) . ?
C4_3 C8_3 1.517(7) . ?
C5_3 C6_3 1.400(8) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C9_3 1.462(9) . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C1_4 C6_4 1.408(6) . ?
C1_4 C2_4 1.410(8) . ?
C2_4 C3_4 1.397(7) . ?
C2_4 C7_4 1.498(6) . ?
C3_4 C4_4 1.433(6) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.346(8) . ?
C4_4 C8_4 1.525(7) . ?
C5_4 C6_4 1.397(7) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C9_4 1.504(7) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C1_5 C6_5 1.383(7) . ?
C1_5 C2_5 1.412(6) . ?
C2_5 C3_5 1.401(7) . ?
C2_5 C7_5 1.487(7) . ?
C3_5 C4_5 1.374(8) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.351(7) . ?
C4_5 C8_5 1.522(7) . ?
C5_5 C6_5 1.426(7) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C9_5 1.508(7) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C1_6 C3_6 1.364(8) . ?
C1_6 C6_6 1.380(8) . ?
C3_6 C2_6 1.403(8) . ?
C3_6 C7_6 1.473(8) . ?
C4_6 C2_6 1.372(11) . ?
C4_6 C5_6 1.373(8) . ?
C4_6 C8_6 1.513(7) . ?
C5_6 C6_6 1.405(7) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C9_6 1.511(7) . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C2_6 H2_6 0.9500 . ?
C1_7 C2_7 1.373(8) . ?
C1_7 C6_7 1.390(8) . ?
C2_7 C3_7 1.409(7) . ?
C2_7 C7_7 1.522(9) . ?
C3_7 C4_7 1.429(10) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.357(10) . ?
C4_7 C8_7 1.523(7) . ?
C5_7 C6_7 1.398(8) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C9_7 1.537(8) . ?
C7_7 H7A_7 0.9800 . ?
C7_7 H7B_7 0.9800 . ?
C7_7 H7C_7 0.9800 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C1_8 C6_8 1.402(7) . ?
C1_8 C2_8 1.424(7) . ?
C2_8 C3_8 1.396(8) . ?
C2_8 C7_8 1.527(8) . ?
C3_8 C4_8 1.399(10) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.401(7) . ?
C4_8 C8_8 1.514(8) . ?
C5_8 C6_8 1.388(7) . ?
C5_8 H5_8 0.9500 . ?
C6_8 C9_8 1.505(7) . ?
C7_8 H7A_8 0.9800 . ?
C7_8 H7B_8 0.9800 . ?
C7_8 H7C_8 0.9800 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00J Ni01 N003 178.03(16) . . ?
N00J Ni01 C00K 89.35(18) . . ?
N003 Ni01 C00K 88.99(18) . . ?
N00J Ni01 C26 89.56(18) . . ?
N003 Ni01 C26 92.10(19) . . ?
C00K Ni01 C26 178.9(2) . . ?
C26 N1 C4 109.8(4) . . ?
C26 N1 C1_3 127.9(3) . . ?
C4 N1 C1_3 122.0(3) . . ?
C01U B1 C02C 110.8(4) . . ?
C01U B1 C01D 110.0(4) . . ?
C02C B1 C01D 105.8(4) . . ?
C01U B1 H40 111(2) . . ?
C02C B1 H40 105(2) . . ?
C01D B1 H40 114(2) . . ?
N00G Ni02 N004 178.10(17) . . ?
N00G Ni02 C01G 92.60(18) . . ?
N004 Ni02 C01G 88.73(18) . . ?
N00G Ni02 C018 88.50(18) . . ?
N004 Ni02 C018 90.17(18) . . ?
C01G Ni02 C018 178.9(2) . . ?
C26 N2 C3 111.0(4) . . ?
C26 N2 C1_8 126.3(4) . . ?
C3 N2 C1_8 122.5(4) . . ?
C02U B2 C01Z 112.1(4) . . ?
C02U B2 C03A 111.3(4) . . ?
C01Z B2 C03A 104.0(4) . . ?
C02U B2 H2B 97(3) . . ?
C01Z B2 H2B 125(2) . . ?
C03A B2 H2B 107(2) . . ?
C03A N003 Ni01 174.8(4) . . ?
C02R B3 C02B 110.7(4) . . ?
C02R B3 C00F 107.0(4) . . ?
C02B B3 C00F 109.3(4) . . ?
C02R B3 H3B 104(3) . . ?
C02B B3 H3B 111(3) . . ?
C00F B3 H3B 115(3) . . ?
C00F N004 Ni02 172.3(4) . . ?
C007 B4 C02S 106.5(5) . . ?
C007 B4 C012 108.6(4) . . ?
C02S B4 C012 109.5(4) . . ?
C007 B4 H4B 111.2(19) . . ?
C02S B4 H4B 106.6(19) . . ?
C012 B4 H4B 114(2) . . ?
C018 N005 C8 110.4(4) . . ?
C018 N005 C1_5 127.0(3) . . ?
C8 N005 C1_5 122.6(4) . . ?
C018 N006 C7 111.6(4) . . ?
C018 N006 C1_4 127.2(3) . . ?
C7 N006 C1_4 121.1(4) . . ?
N00G C007 B4 174.9(5) . . ?
C01G N009 C5 111.6(4) . . ?
C01G N009 C1_7 127.4(3) . . ?
C5 N009 C1_7 120.7(3) . . ?
C01G N00A C6 111.4(4) . . ?
C01G N00A C1_6 127.0(3) . . ?
C6 N00A C1_6 121.5(4) . . ?
C00K N00C C2 110.1(4) . . ?
C00K N00C C1_2 124.9(3) . . ?
C2 N00C C1_2 125.0(4) . . ?
C00K N00D C1 110.9(4) . . ?
C00K N00D C1_1 127.5(3) . . ?
C1 N00D C1_1 121.5(4) . . ?
N004 C00F B3 175.4(5) . . ?
C007 N00G Ni02 175.0(4) . . ?
C02C N00J Ni01 173.1(4) . . ?
N00C C00K N00D 104.5(3) . . ?
N00C C00K Ni01 127.0(3) . . ?
N00D C00K Ni01 128.5(3) . . ?
N00I C012 B4 178.1(6) . . ?
N005 C018 N006 105.5(3) . . ?
N005 C018 Ni02 129.3(3) . . ?
N006 C018 Ni02 125.1(3) . . ?
N00M C01D B1 177.9(6) . . ?
N009 C01G N00A 105.0(3) . . ?
N009 C01G Ni02 128.6(3) . . ?
N00A C01G Ni02 126.3(3) . . ?
N017 C01U B1 178.4(6) . . ?
N01I C01Z B2 177.7(6) . . ?
N2 C26 N1 104.4(3) . . ?
N2 C26 Ni01 126.9(3) . . ?
N1 C26 Ni01 128.4(3) . . ?
N00Q C02B B3 178.5(6) . . ?
N00J C02C B1 175.4(4) . . ?
N022 C02R B3 177.3(6) . . ?
N01P C02S B4 177.3(6) . . ?
N00Y C02U B2 178.7(5) . . ?
C036 C02Y H103 109.5 . . ?
C036 C02Y H104 109.5 . . ?
H103 C02Y H104 109.5 . . ?
C036 C02Y H105 109.5 . . ?
H103 C02Y H105 109.5 . . ?
H104 C02Y H105 109.5 . . ?
C036 C02Y H103 109.472(8) . 2_655 ?
H103 C02Y H103 141.1 . 2_655 ?
H104 C02Y H103 56.2 . 2_655 ?
H105 C02Y H103 56.3 . 2_655 ?
C036 C02Y H104 109.470(1) . 2_655 ?
H103 C02Y H104 56.2 . 2_655 ?
H104 C02Y H104 141.1 . 2_655 ?
H105 C02Y H104 56.3 . 2_655 ?
H103 C02Y H104 109.5 2_655 2_655 ?
C036 C02Y H105 109.469(5) . 2_655 ?
H103 C02Y H105 56.3 . 2_655 ?
H104 C02Y H105 56.2 . 2_655 ?
H105 C02Y H105 141.1 . 2_655 ?
H103 C02Y H105 109.5 2_655 2_655 ?
H104 C02Y H105 109.5 2_655 2_655 ?
N03K C036 C02Y 180.0 . . ?
C03G C037 H100 109.5 . . ?
C03G C037 H101 109.5 . . ?
H100 C037 H101 109.5 . . ?
C03G C037 H102 109.5 . . ?
H100 C037 H102 109.5 . . ?
H101 C037 H102 109.5 . . ?
C03G C037 H100 109.470(14) . 2_656 ?
H100 C037 H100 141.1 . 2_656 ?
H101 C037 H100 56.3 . 2_656 ?
H102 C037 H100 56.2 . 2_656 ?
C03G C037 H101 109.471(16) . 2_656 ?
H100 C037 H101 56.3 . 2_656 ?
H101 C037 H101 141.1 . 2_656 ?
H102 C037 H101 56.2 . 2_656 ?
H100 C037 H101 109.5 2_656 2_656 ?
C03G C037 H102 109.470(17) . 2_656 ?
H100 C037 H102 56.2 . 2_656 ?
H101 C037 H102 56.3 . 2_656 ?
H102 C037 H102 141.1 . 2_656 ?
H100 C037 H102 109.5 2_656 2_656 ?
H101 C037 H102 109.5 2_656 2_656 ?
N003 C03A B2 176.8(5) . . ?
N03J C03G C037 180.0 . . ?
C2 C1 N00D 106.6(4) . . ?
C2 C1 H1 126.7 . . ?
N00D C1 H1 126.7 . . ?
C1 C2 N00C 107.9(4) . . ?
C1 C2 H2 126.1 . . ?
N00C C2 H2 126.1 . . ?
C4 C3 N2 108.0(4) . . ?
C4 C3 H3 126.0 . . ?
N2 C3 H3 126.0 . . ?
C3 C4 N1 106.8(4) . . ?
C3 C4 H4 126.6 . . ?
N1 C4 H4 126.6 . . ?
C6 C5 N009 106.6(4) . . ?
C6 C5 H5 126.7 . . ?
N009 C5 H5 126.7 . . ?
C5 C6 N00A 105.4(3) . . ?
C5 C6 H6 127.3 . . ?
N00A C6 H6 127.3 . . ?
C8 C7 N006 105.4(4) . . ?
C8 C7 H7 127.3 . . ?
N006 C7 H7 127.3 . . ?
C7 C8 N005 107.0(4) . . ?
C7 C8 H8 126.5 . . ?
N005 C8 H8 126.5 . . ?
C2_1 C1_1 C6_1 121.3(4) . . ?
C2_1 C1_1 N00D 119.1(4) . . ?
C6_1 C1_1 N00D 119.5(4) . . ?
C1_1 C2_1 C3_1 118.7(5) . . ?
C1_1 C2_1 C7_1 122.8(4) . . ?
C3_1 C2_1 C7_1 118.5(4) . . ?
C2_1 C3_1 C4_1 122.2(5) . . ?
C2_1 C3_1 H3_1 118.9 . . ?
C4_1 C3_1 H3_1 118.9 . . ?
C3_1 C4_1 C5_1 116.8(5) . . ?
C3_1 C4_1 C8_1 121.9(5) . . ?
C5_1 C4_1 C8_1 121.3(5) . . ?
C6_1 C5_1 C4_1 121.8(4) . . ?
C6_1 C5_1 H5_1 119.1 . . ?
C4_1 C5_1 H5_1 119.1 . . ?
C5_1 C6_1 C1_1 119.1(4) . . ?
C5_1 C6_1 C9_1 119.8(4) . . ?
C1_1 C6_1 C9_1 121.0(4) . . ?
C2_1 C7_1 H7A_1 109.5 . . ?
C2_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C2_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C4_1 C8_1 H8A_1 109.5 . . ?
C4_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C4_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C2_2 C1_2 C6_2 122.7(4) . . ?
C2_2 C1_2 N00C 119.0(4) . . ?
C6_2 C1_2 N00C 118.1(5) . . ?
C1_2 C2_2 C3_2 117.7(4) . . ?
C1_2 C2_2 C7_2 120.9(4) . . ?
C3_2 C2_2 C7_2 121.4(5) . . ?
C4_2 C3_2 C2_2 122.9(5) . . ?
C4_2 C3_2 H3_2 118.6 . . ?
C2_2 C3_2 H3_2 118.6 . . ?
C3_2 C4_2 C5_2 117.7(5) . . ?
C3_2 C4_2 C8_2 123.8(5) . . ?
C5_2 C4_2 C8_2 118.5(5) . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C1_2 C6_2 C5_2 117.3(5) . . ?
C1_2 C6_2 C9_2 123.7(5) . . ?
C5_2 C6_2 C9_2 118.9(5) . . ?
C6_2 C5_2 C4_2 121.5(5) . . ?
C6_2 C5_2 H5_2 119.2 . . ?
C4_2 C5_2 H5_2 119.2 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C6_3 C1_3 C2_3 124.3(5) . . ?
C6_3 C1_3 N1 118.5(5) . . ?
C2_3 C1_3 N1 116.9(5) . . ?
C3_3 C2_3 C1_3 115.4(6) . . ?
C3_3 C2_3 C7_3 122.5(6) . . ?
C1_3 C2_3 C7_3 122.0(4) . . ?
C4_3 C3_3 C2_3 124.6(7) . . ?
C4_3 C3_3 H3_3 117.7 . . ?
C2_3 C3_3 H3_3 117.7 . . ?
C3_3 C4_3 C5_3 118.0(5) . . ?
C3_3 C4_3 C8_3 124.6(7) . . ?
C5_3 C4_3 C8_3 117.4(7) . . ?
C6_3 C5_3 C4_3 123.5(6) . . ?
C6_3 C5_3 H5_3 118.3 . . ?
C4_3 C5_3 H5_3 118.3 . . ?
C5_3 C6_3 C1_3 114.2(6) . . ?
C5_3 C6_3 C9_3 122.3(6) . . ?
C1_3 C6_3 C9_3 123.5(5) . . ?
C2_3 C7_3 H7A_3 109.5 . . ?
C2_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C2_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C6_3 C9_3 H9A_3 109.5 . . ?
C6_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C6_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C6_4 C1_4 C2_4 122.2(5) . . ?
C6_4 C1_4 N006 119.3(5) . . ?
C2_4 C1_4 N006 118.6(4) . . ?
C3_4 C2_4 C1_4 117.9(4) . . ?
C3_4 C2_4 C7_4 119.2(5) . . ?
C1_4 C2_4 C7_4 122.9(4) . . ?
C2_4 C3_4 C4_4 120.0(5) . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C5_4 C4_4 C3_4 119.8(5) . . ?
C5_4 C4_4 C8_4 122.0(5) . . ?
C3_4 C4_4 C8_4 118.2(5) . . ?
C4_4 C5_4 C6_4 122.8(5) . . ?
C4_4 C5_4 H5_4 118.6 . . ?
C6_4 C5_4 H5_4 118.6 . . ?
C5_4 C6_4 C1_4 117.3(5) . . ?
C5_4 C6_4 C9_4 121.3(4) . . ?
C1_4 C6_4 C9_4 121.3(4) . . ?
C2_4 C7_4 H7A_4 109.5 . . ?
C2_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C2_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_4 C9_4 H9A_4 109.5 . . ?
C6_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C6_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_5 C1_5 C2_5 123.6(4) . . ?
C6_5 C1_5 N005 117.4(4) . . ?
C2_5 C1_5 N005 118.8(4) . . ?
C3_5 C2_5 C1_5 115.8(5) . . ?
C3_5 C2_5 C7_5 121.3(4) . . ?
C1_5 C2_5 C7_5 122.9(4) . . ?
C4_5 C3_5 C2_5 122.2(5) . . ?
C4_5 C3_5 H3_5 118.9 . . ?
C2_5 C3_5 H3_5 118.9 . . ?
C5_5 C4_5 C3_5 120.4(5) . . ?
C5_5 C4_5 C8_5 119.5(5) . . ?
C3_5 C4_5 C8_5 120.1(5) . . ?
C4_5 C5_5 C6_5 121.4(5) . . ?
C4_5 C5_5 H5_5 119.3 . . ?
C6_5 C5_5 H5_5 119.3 . . ?
C1_5 C6_5 C5_5 116.6(5) . . ?
C1_5 C6_5 C9_5 123.4(5) . . ?
C5_5 C6_5 C9_5 120.0(5) . . ?
C2_5 C7_5 H7A_5 109.5 . . ?
C2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 C8_5 H8A_5 109.5 . . ?
C4_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C4_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C6_5 C9_5 H9A_5 109.5 . . ?
C6_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C6_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C3_6 C1_6 C6_6 122.8(5) . . ?
C3_6 C1_6 N00A 119.1(5) . . ?
C6_6 C1_6 N00A 117.8(5) . . ?
C1_6 C3_6 C2_6 118.1(6) . . ?
C1_6 C3_6 C7_6 123.4(6) . . ?
C2_6 C3_6 C7_6 118.4(6) . . ?
C2_6 C4_6 C5_6 120.5(6) . . ?
C2_6 C4_6 C8_6 119.1(7) . . ?
C5_6 C4_6 C8_6 120.4(7) . . ?
C4_6 C5_6 C6_6 120.1(6) . . ?
C4_6 C5_6 H5_6 120.0 . . ?
C6_6 C5_6 H5_6 120.0 . . ?
C1_6 C6_6 C5_6 118.0(6) . . ?
C1_6 C6_6 C9_6 122.6(5) . . ?
C5_6 C6_6 C9_6 119.3(6) . . ?
C3_6 C7_6 H7A_6 109.5 . . ?
C3_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C3_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C4_6 C8_6 H8A_6 109.5 . . ?
C4_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C4_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C6_6 C9_6 H9A_6 109.5 . . ?
C6_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C6_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C4_6 C2_6 C3_6 120.4(6) . . ?
C4_6 C2_6 H2_6 119.8 . . ?
C3_6 C2_6 H2_6 119.8 . . ?
C2_7 C1_7 C6_7 121.0(5) . . ?
C2_7 C1_7 N009 118.9(5) . . ?
C6_7 C1_7 N009 119.8(5) . . ?
C1_7 C2_7 C3_7 119.7(6) . . ?
C1_7 C2_7 C7_7 123.0(4) . . ?
C3_7 C2_7 C7_7 117.3(5) . . ?
C2_7 C3_7 C4_7 119.0(6) . . ?
C2_7 C3_7 H3_7 120.5 . . ?
C4_7 C3_7 H3_7 120.5 . . ?
C5_7 C4_7 C3_7 119.9(5) . . ?
C5_7 C4_7 C8_7 123.9(7) . . ?
C3_7 C4_7 C8_7 116.3(7) . . ?
C4_7 C5_7 C6_7 120.8(6) . . ?
C4_7 C5_7 H5_7 119.6 . . ?
C6_7 C5_7 H5_7 119.6 . . ?
C1_7 C6_7 C5_7 119.7(6) . . ?
C1_7 C6_7 C9_7 121.5(5) . . ?
C5_7 C6_7 C9_7 118.8(6) . . ?
C2_7 C7_7 H7A_7 109.5 . . ?
C2_7 C7_7 H7B_7 109.5 . . ?
H7A_7 C7_7 H7B_7 109.5 . . ?
C2_7 C7_7 H7C_7 109.5 . . ?
H7A_7 C7_7 H7C_7 109.5 . . ?
H7B_7 C7_7 H7C_7 109.5 . . ?
C4_7 C8_7 H8A_7 109.5 . . ?
C4_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C4_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C6_7 C9_7 H9A_7 109.5 . . ?
C6_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
C6_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C6_8 C1_8 C2_8 122.8(5) . . ?
C6_8 C1_8 N2 118.3(5) . . ?
C2_8 C1_8 N2 118.6(5) . . ?
C3_8 C2_8 C1_8 115.9(6) . . ?
C3_8 C2_8 C7_8 123.3(5) . . ?
C1_8 C2_8 C7_8 120.7(5) . . ?
C2_8 C3_8 C4_8 123.6(6) . . ?
C2_8 C3_8 H3_8 118.2 . . ?
C4_8 C3_8 H3_8 118.2 . . ?
C3_8 C4_8 C5_8 117.4(6) . . ?
C3_8 C4_8 C8_8 122.2(6) . . ?
C5_8 C4_8 C8_8 120.4(6) . . ?
C6_8 C5_8 C4_8 122.6(6) . . ?
C6_8 C5_8 H5_8 118.7 . . ?
C4_8 C5_8 H5_8 118.7 . . ?
C5_8 C6_8 C1_8 117.6(5) . . ?
C5_8 C6_8 C9_8 120.1(5) . . ?
C1_8 C6_8 C9_8 122.1(5) . . ?
C2_8 C7_8 H7A_8 109.5 . . ?
C2_8 C7_8 H7B_8 109.5 . . ?
H7A_8 C7_8 H7B_8 109.5 . . ?
C2_8 C7_8 H7C_8 109.5 . . ?
H7A_8 C7_8 H7C_8 109.5 . . ?
H7B_8 C7_8 H7C_8 109.5 . . ?
C4_8 C8_8 H8A_8 109.5 . . ?
C4_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C4_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C6_8 C9_8 H9A_8 109.5 . . ?
C6_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
C6_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_Compound_2d
_database_code_depnum_ccdc_archive 'CCDC 2328059'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H64 N8 Ni, 2(C4BN4), 2(C6H6)'
_chemical_formula_sum            'C56 H76 B2 N16 Ni'
_chemical_formula_weight         1053.65

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.2256(2)
_cell_length_b                   15.88110(10)
_cell_length_c                   20.8977(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6048.68(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23329
_cell_measurement_theta_min      3.7290
_cell_measurement_theta_max      76.6650

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             2248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.840
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            47155
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.692
_diffrn_reflns_theta_max         74.481
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6179
_reflns_number_gt                5665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
'Structure was refined with two-fold disordered Benzene. Similarity and Rigid body restraints were used to adjust the ADPs of the disorderewd parts.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0969P)²+10.0034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6179
_refine_ls_number_parameters     402
_refine_ls_number_restraints     290
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1921
_refine_ls_wR_factor_gt          0.1886
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.47433(14) 0.46002(16) 0.31213(12) 0.0256(5) Uani 1 1 d . . . . .
C3_1 C 0.47925(16) 0.57344(18) 0.37774(13) 0.0344(6) Uani 1 1 d . . . . .
H3_1 H 0.497867 0.620830 0.400231 0.041 Uiso 1 1 calc R U . . .
C4_1 C 0.41035(16) 0.54400(18) 0.38003(13) 0.0345(6) Uani 1 1 d . . . . .
H4_1 H 0.371007 0.566290 0.404572 0.041 Uiso 1 1 calc R U . . .
N5_1 N 0.40757(12) 0.47489(14) 0.33978(10) 0.0284(5) Uani 1 1 d . . . . .
C6_1 C 0.59596(15) 0.53748(17) 0.32126(14) 0.0328(6) Uani 1 1 d . . . . .
H6_1 H 0.614354 0.489602 0.294636 0.039 Uiso 1 1 calc R U . . .
C7_1 C 0.60185(16) 0.61814(18) 0.28211(16) 0.0383(7) Uani 1 1 d . . . . .
H00E_1 H 0.653028 0.626980 0.269379 0.057 Uiso 1 1 calc R U . . .
H00J_1 H 0.585203 0.665939 0.307965 0.057 Uiso 1 1 calc R U . . .
H00M_1 H 0.571119 0.613365 0.243799 0.057 Uiso 1 1 calc R U . . .
C8_1 C 0.64255(16) 0.54315(19) 0.38113(15) 0.0394(7) Uani 1 1 d . . . . .
H00N_1 H 0.693716 0.553759 0.369192 0.059 Uiso 1 1 calc R U . . .
H00P_1 H 0.639350 0.490044 0.404854 0.059 Uiso 1 1 calc R U . . .
H8_1 H 0.624714 0.589313 0.408086 0.059 Uiso 1 1 calc R U . . .
C9_1 C 0.34163(15) 0.42235(17) 0.33366(13) 0.0332(6) Uani 1 1 d . . . . .
H9_1 H 0.350378 0.379886 0.299159 0.040 Uiso 1 1 calc R U . . .
C10_1 C 0.27445(15) 0.47500(19) 0.31534(15) 0.0378(6) Uani 1 1 d . . . . .
H00B_1 H 0.286321 0.510316 0.278304 0.057 Uiso 1 1 calc R U . . .
H00C_1 H 0.260426 0.510881 0.351477 0.057 Uiso 1 1 calc R U . . .
H00D_1 H 0.233596 0.437486 0.304510 0.057 Uiso 1 1 calc R U . . .
C11_1 C 0.32846(18) 0.3755(2) 0.39644(15) 0.0407(7) Uani 1 1 d . . . . .
H11_1 H 0.286791 0.337031 0.391408 0.061 Uiso 1 1 calc R U . . .
H00S_1 H 0.317724 0.416116 0.430454 0.061 Uiso 1 1 calc R U . . .
H00T_1 H 0.372415 0.343176 0.407721 0.061 Uiso 1 1 calc R U . . .
N2_1 N 0.51811(12) 0.52203(14) 0.33657(10) 0.0285(5) Uani 1 1 d . . . . .
C1_2 C 0.52567(14) 0.28667(16) 0.18819(12) 0.0265(5) Uani 1 1 d . . . . .
N2_2 N 0.49521(13) 0.27213(15) 0.12963(11) 0.0308(5) Uani 1 1 d . . . . .
C3_2 C 0.52851(18) 0.20437(18) 0.09930(13) 0.0365(6) Uani 1 1 d . . . . .
H3_2 H 0.516441 0.182089 0.058448 0.044 Uiso 1 1 calc R U . . .
C4_2 C 0.58102(16) 0.17652(18) 0.13895(13) 0.0345(6) Uani 1 1 d . . . . .
H4_2 H 0.613750 0.131074 0.131264 0.041 Uiso 1 1 calc R U . . .
N5_2 N 0.57854(12) 0.22647(14) 0.19322(11) 0.0287(5) Uani 1 1 d . . . . .
C6_2 C 0.43661(17) 0.32141(19) 0.09895(13) 0.0370(6) Uani 1 1 d . . . . .
H6_2 H 0.416619 0.362045 0.131076 0.044 Uiso 1 1 calc R U . . .
C7_2 C 0.4667(2) 0.3709(2) 0.04312(15) 0.0542(10) Uani 1 1 d . . . . .
H010_2 H 0.488009 0.332088 0.011748 0.081 Uiso 1 1 calc R U . . .
H011_2 H 0.504705 0.409720 0.058350 0.081 Uiso 1 1 calc R U . . .
H012_2 H 0.427007 0.403028 0.023042 0.081 Uiso 1 1 calc R U . . .
C8_2 C 0.3740(2) 0.2627(2) 0.07761(17) 0.0534(9) Uani 1 1 d . . . . .
H013_2 H 0.337119 0.295323 0.054168 0.080 Uiso 1 1 calc R U . . .
H014_2 H 0.351305 0.236905 0.115327 0.080 Uiso 1 1 calc R U . . .
H015_2 H 0.393759 0.218540 0.049762 0.080 Uiso 1 1 calc R U . . .
C9_2 C 0.62726(15) 0.21201(17) 0.24904(12) 0.0298(5) Uani 1 1 d . . . . .
H9_2 H 0.619235 0.258347 0.280676 0.036 Uiso 1 1 calc R U . . .
C10_2 C 0.70719(17) 0.2119(2) 0.22969(17) 0.0442(7) Uani 1 1 d . . . . .
H00U_2 H 0.716367 0.165161 0.200175 0.066 Uiso 1 1 calc R U . . .
H00V_2 H 0.737926 0.205335 0.267842 0.066 Uiso 1 1 calc R U . . .
H00W_2 H 0.719091 0.265282 0.208519 0.066 Uiso 1 1 calc R U . . .
C11_2 C 0.6054(2) 0.12798(19) 0.28042(16) 0.0443(7) Uani 1 1 d . . . . .
H00X_2 H 0.553226 0.129360 0.291612 0.066 Uiso 1 1 calc R U . . .
H00Y_2 H 0.634656 0.119359 0.319236 0.066 Uiso 1 1 calc R U . . .
H00Z_2 H 0.614506 0.081736 0.250402 0.066 Uiso 1 1 calc R U . . .
B1_3 B 0.83095(18) 0.38678(19) 0.42972(15) 0.0314(6) Uani 1 1 d . . . . .
C2_3 C 0.88505(15) 0.30804(17) 0.42965(12) 0.0308(6) Uani 1 1 d . . . . .
N3_3 N 0.92343(15) 0.25152(16) 0.42940(13) 0.0424(6) Uani 1 1 d . . . . .
C4_3 C 0.87608(18) 0.47209(18) 0.42649(15) 0.0404(7) Uani 1 1 d . . . . .
N5_3 N 0.9085(2) 0.53409(18) 0.42596(17) 0.0582(8) Uani 1 1 d . . . . .
C6_3 C 0.78400(16) 0.38677(18) 0.49428(14) 0.0354(6) Uani 1 1 d . . . . .
N7_3 N 0.75002(16) 0.38725(19) 0.54036(15) 0.0512(7) Uani 1 1 d . . . . .
C8_3 C 0.77775(18) 0.38043(19) 0.36932(15) 0.0414(7) Uani 1 1 d . . . . .
N9_3 N 0.73780(19) 0.37577(19) 0.32687(15) 0.0553(8) Uani 1 1 d . . . . .
C1_41 C 0.8643(3) 0.6999(3) 0.6050(3) 0.0517(10) Uani 0.790(6) 1 d D U P A 1
H1_41 H 0.837572 0.742938 0.583731 0.062 Uiso 0.790(6) 1 calc R U P A 1
C2_41 C 0.8847(3) 0.6281(3) 0.5722(2) 0.0481(10) Uani 0.790(6) 1 d D U P A 1
H2_41 H 0.871445 0.621419 0.528524 0.058 Uiso 0.790(6) 1 calc R U P A 1
C3_41 C 0.9244(2) 0.5658(3) 0.6031(2) 0.0472(10) Uani 0.790(6) 1 d D U P A 1
H3_41 H 0.939613 0.517281 0.579985 0.057 Uiso 0.790(6) 1 calc R U P A 1
C4_41 C 0.9424(3) 0.5736(4) 0.6681(3) 0.0563(10) Uani 0.790(6) 1 d D U P A 1
H4_41 H 0.968631 0.530773 0.689995 0.068 Uiso 0.790(6) 1 calc R U P A 1
C5_41 C 0.9198(3) 0.6479(4) 0.6995(3) 0.0611(10) Uani 0.790(6) 1 d D U P A 1
H5_41 H 0.930743 0.655613 0.743571 0.073 Uiso 0.790(6) 1 calc R U P A 1
C6_41 C 0.8824(3) 0.7088(4) 0.6669(3) 0.0551(10) Uani 0.790(6) 1 d D U P A 1
H6_41 H 0.868769 0.758971 0.688681 0.066 Uiso 0.790(6) 1 calc R U P A 1
C1_42 C 0.8892(10) 0.6798(10) 0.7042(9) 0.0555(15) Uani 0.210(6) 1 d D U P A 2
H1_42 H 0.875553 0.703263 0.744269 0.067 Uiso 0.210(6) 1 calc R U P A 2
C2_42 C 0.9247(9) 0.6040(11) 0.7034(9) 0.0553(14) Uani 0.210(6) 1 d D U P A 2
H2_42 H 0.938655 0.577761 0.742423 0.066 Uiso 0.210(6) 1 calc R U P A 2
C3_42 C 0.9403(11) 0.5658(12) 0.6454(10) 0.0549(14) Uani 0.210(6) 1 d D U P A 2
H3_42 H 0.967825 0.515048 0.643801 0.066 Uiso 0.210(6) 1 calc R U P A 2
C4_42 C 0.9140(11) 0.6042(12) 0.5883(9) 0.0535(13) Uani 0.210(6) 1 d D U P A 2
H4_42 H 0.918141 0.576432 0.548214 0.064 Uiso 0.210(6) 1 calc R U P A 2
C5_42 C 0.8816(11) 0.6844(13) 0.5929(9) 0.0535(14) Uani 0.210(6) 1 d D U P A 2
H5_42 H 0.865812 0.712120 0.555096 0.064 Uiso 0.210(6) 1 calc R U P A 2
C6_42 C 0.8726(13) 0.7228(12) 0.6500(9) 0.0547(14) Uani 0.210(6) 1 d D U P A 2
H6_42 H 0.854944 0.778962 0.652238 0.066 Uiso 0.210(6) 1 calc R U P A 2
Ni1_5 Ni 0.500000 0.37363(3) 0.250000 0.01657(17) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 N2_1 1.366(3) . ?
C1_1 N5_1 1.368(3) . ?
C1_1 Ni1_5 1.946(3) . ?
C3_1 C4_1 1.341(4) . ?
C3_1 N2_1 1.381(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 N5_1 1.384(3) . ?
C4_1 H4_1 0.9500 . ?
N5_1 C9_1 1.469(3) . ?
C6_1 N2_1 1.475(3) . ?
C6_1 C8_1 1.515(4) . ?
C6_1 C7_1 1.524(4) . ?
C6_1 H6_1 1.0000 . ?
C7_1 H00E_1 0.9800 . ?
C7_1 H00J_1 0.9800 . ?
C7_1 H00M_1 0.9800 . ?
C8_1 H00N_1 0.9800 . ?
C8_1 H00P_1 0.9800 . ?
C8_1 H8_1 0.9800 . ?
C9_1 C11_1 1.527(4) . ?
C9_1 C10_1 1.531(4) . ?
C9_1 H9_1 1.0000 . ?
C10_1 H00B_1 0.9800 . ?
C10_1 H00C_1 0.9800 . ?
C10_1 H00D_1 0.9800 . ?
C11_1 H11_1 0.9800 . ?
C11_1 H00S_1 0.9800 . ?
C11_1 H00T_1 0.9800 . ?
C1_2 N5_2 1.361(3) . ?
C1_2 N2_2 1.363(3) . ?
C1_2 Ni1_5 1.948(3) . ?
N2_2 C3_2 1.388(3) . ?
N2_2 C6_2 1.471(4) . ?
C3_2 C4_2 1.341(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 N5_2 1.385(3) . ?
C4_2 H4_2 0.9500 . ?
N5_2 C9_2 1.484(3) . ?
C6_2 C7_2 1.510(5) . ?
C6_2 C8_2 1.539(5) . ?
C6_2 H6_2 1.0000 . ?
C7_2 H010_2 0.9800 . ?
C7_2 H011_2 0.9800 . ?
C7_2 H012_2 0.9800 . ?
C8_2 H013_2 0.9800 . ?
C8_2 H014_2 0.9800 . ?
C8_2 H015_2 0.9800 . ?
C9_2 C10_2 1.512(4) . ?
C9_2 C11_2 1.539(4) . ?
C9_2 H9_2 1.0000 . ?
C10_2 H00U_2 0.9800 . ?
C10_2 H00V_2 0.9800 . ?
C10_2 H00W_2 0.9800 . ?
C11_2 H00X_2 0.9800 . ?
C11_2 H00Y_2 0.9800 . ?
C11_2 H00Z_2 0.9800 . ?
B1_3 C4_3 1.586(4) . ?
B1_3 C2_3 1.592(4) . ?
B1_3 C8_3 1.595(4) . ?
B1_3 C6_3 1.598(4) . ?
C2_3 N3_3 1.138(4) . ?
C4_3 N5_3 1.148(4) . ?
C6_3 N7_3 1.145(4) . ?
C8_3 N9_3 1.150(4) . ?
C1_41 C6_41 1.343(7) . ?
C1_41 C2_41 1.381(6) . ?
C1_41 H1_41 0.9500 . ?
C2_41 C3_41 1.385(6) . ?
C2_41 H2_41 0.9500 . ?
C3_41 C4_41 1.403(7) . ?
C3_41 H3_41 0.9500 . ?
C4_41 C5_41 1.412(7) . ?
C4_41 H4_41 0.9500 . ?
C5_41 C6_41 1.365(8) . ?
C5_41 H5_41 0.9500 . ?
C6_41 H6_41 0.9500 . ?
C1_42 C6_42 1.356(15) . ?
C1_42 C2_42 1.366(14) . ?
C1_42 H1_42 0.9500 . ?
C2_42 C3_42 1.385(15) . ?
C2_42 H2_42 0.9500 . ?
C3_42 C4_42 1.423(15) . ?
C3_42 H3_42 0.9500 . ?
C4_42 C5_42 1.407(15) . ?
C4_42 H4_42 0.9500 . ?
C5_42 C6_42 1.350(15) . ?
C5_42 H5_42 0.9500 . ?
C6_42 H6_42 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
N2_1 C1_1 N5_1 103.7(2) . . ?
N2_1 C1_1 Ni1_5 128.11(18) . . ?
N5_1 C1_1 Ni1_5 128.13(18) . . ?
C4_1 C3_1 N2_1 107.2(2) . . ?
C4_1 C3_1 H3_1 126.4 . . ?
N2_1 C3_1 H3_1 126.4 . . ?
C3_1 C4_1 N5_1 106.8(2) . . ?
C3_1 C4_1 H4_1 126.6 . . ?
N5_1 C4_1 H4_1 126.6 . . ?
C1_1 N5_1 C4_1 111.2(2) . . ?
C1_1 N5_1 C9_1 126.4(2) . . ?
C4_1 N5_1 C9_1 122.2(2) . . ?
N2_1 C6_1 C8_1 111.7(2) . . ?
N2_1 C6_1 C7_1 108.9(2) . . ?
C8_1 C6_1 C7_1 110.7(2) . . ?
N2_1 C6_1 H6_1 108.5 . . ?
C8_1 C6_1 H6_1 108.5 . . ?
C7_1 C6_1 H6_1 108.5 . . ?
C6_1 C7_1 H00E_1 109.5 . . ?
C6_1 C7_1 H00J_1 109.5 . . ?
H00E_1 C7_1 H00J_1 109.5 . . ?
C6_1 C7_1 H00M_1 109.5 . . ?
H00E_1 C7_1 H00M_1 109.5 . . ?
H00J_1 C7_1 H00M_1 109.5 . . ?
C6_1 C8_1 H00N_1 109.5 . . ?
C6_1 C8_1 H00P_1 109.5 . . ?
H00N_1 C8_1 H00P_1 109.5 . . ?
C6_1 C8_1 H8_1 109.5 . . ?
H00N_1 C8_1 H8_1 109.5 . . ?
H00P_1 C8_1 H8_1 109.5 . . ?
N5_1 C9_1 C11_1 109.3(2) . . ?
N5_1 C9_1 C10_1 111.5(2) . . ?
C11_1 C9_1 C10_1 110.8(2) . . ?
N5_1 C9_1 H9_1 108.4 . . ?
C11_1 C9_1 H9_1 108.4 . . ?
C10_1 C9_1 H9_1 108.4 . . ?
C9_1 C10_1 H00B_1 109.5 . . ?
C9_1 C10_1 H00C_1 109.5 . . ?
H00B_1 C10_1 H00C_1 109.5 . . ?
C9_1 C10_1 H00D_1 109.5 . . ?
H00B_1 C10_1 H00D_1 109.5 . . ?
H00C_1 C10_1 H00D_1 109.5 . . ?
C9_1 C11_1 H11_1 109.5 . . ?
C9_1 C11_1 H00S_1 109.5 . . ?
H11_1 C11_1 H00S_1 109.5 . . ?
C9_1 C11_1 H00T_1 109.5 . . ?
H11_1 C11_1 H00T_1 109.5 . . ?
H00S_1 C11_1 H00T_1 109.5 . . ?
C1_1 N2_1 C3_1 111.1(2) . . ?
C1_1 N2_1 C6_1 126.9(2) . . ?
C3_1 N2_1 C6_1 122.0(2) . . ?
N5_2 C1_2 N2_2 103.8(2) . . ?
N5_2 C1_2 Ni1_5 128.07(19) . . ?
N2_2 C1_2 Ni1_5 128.13(19) . . ?
C1_2 N2_2 C3_2 111.3(2) . . ?
C1_2 N2_2 C6_2 126.6(2) . . ?
C3_2 N2_2 C6_2 122.1(2) . . ?
C4_2 C3_2 N2_2 106.6(2) . . ?
C4_2 C3_2 H3_2 126.7 . . ?
N2_2 C3_2 H3_2 126.7 . . ?
C3_2 C4_2 N5_2 107.1(2) . . ?
C3_2 C4_2 H4_2 126.5 . . ?
N5_2 C4_2 H4_2 126.5 . . ?
C1_2 N5_2 C4_2 111.2(2) . . ?
C1_2 N5_2 C9_2 126.4(2) . . ?
C4_2 N5_2 C9_2 122.4(2) . . ?
N2_2 C6_2 C7_2 110.5(3) . . ?
N2_2 C6_2 C8_2 110.0(3) . . ?
C7_2 C6_2 C8_2 111.2(3) . . ?
N2_2 C6_2 H6_2 108.4 . . ?
C7_2 C6_2 H6_2 108.4 . . ?
C8_2 C6_2 H6_2 108.4 . . ?
C6_2 C7_2 H010_2 109.5 . . ?
C6_2 C7_2 H011_2 109.5 . . ?
H010_2 C7_2 H011_2 109.5 . . ?
C6_2 C7_2 H012_2 109.5 . . ?
H010_2 C7_2 H012_2 109.5 . . ?
H011_2 C7_2 H012_2 109.5 . . ?
C6_2 C8_2 H013_2 109.5 . . ?
C6_2 C8_2 H014_2 109.5 . . ?
H013_2 C8_2 H014_2 109.5 . . ?
C6_2 C8_2 H015_2 109.5 . . ?
H013_2 C8_2 H015_2 109.5 . . ?
H014_2 C8_2 H015_2 109.5 . . ?
N5_2 C9_2 C10_2 111.5(2) . . ?
N5_2 C9_2 C11_2 108.3(2) . . ?
C10_2 C9_2 C11_2 111.2(2) . . ?
N5_2 C9_2 H9_2 108.6 . . ?
C10_2 C9_2 H9_2 108.6 . . ?
C11_2 C9_2 H9_2 108.6 . . ?
C9_2 C10_2 H00U_2 109.5 . . ?
C9_2 C10_2 H00V_2 109.5 . . ?
H00U_2 C10_2 H00V_2 109.5 . . ?
C9_2 C10_2 H00W_2 109.5 . . ?
H00U_2 C10_2 H00W_2 109.5 . . ?
H00V_2 C10_2 H00W_2 109.5 . . ?
C9_2 C11_2 H00X_2 109.5 . . ?
C9_2 C11_2 H00Y_2 109.5 . . ?
H00X_2 C11_2 H00Y_2 109.5 . . ?
C9_2 C11_2 H00Z_2 109.5 . . ?
H00X_2 C11_2 H00Z_2 109.5 . . ?
H00Y_2 C11_2 H00Z_2 109.5 . . ?
C4_3 B1_3 C2_3 110.5(2) . . ?
C4_3 B1_3 C8_3 109.6(2) . . ?
C2_3 B1_3 C8_3 109.0(2) . . ?
C4_3 B1_3 C6_3 108.3(2) . . ?
C2_3 B1_3 C6_3 109.4(2) . . ?
C8_3 B1_3 C6_3 110.0(2) . . ?
N3_3 C2_3 B1_3 179.6(3) . . ?
N5_3 C4_3 B1_3 178.1(4) . . ?
N7_3 C6_3 B1_3 179.5(4) . . ?
N9_3 C8_3 B1_3 178.2(4) . . ?
C6_41 C1_41 C2_41 120.0(5) . . ?
C6_41 C1_41 H1_41 120.0 . . ?
C2_41 C1_41 H1_41 120.0 . . ?
C1_41 C2_41 C3_41 120.0(5) . . ?
C1_41 C2_41 H2_41 120.0 . . ?
C3_41 C2_41 H2_41 120.0 . . ?
C2_41 C3_41 C4_41 120.6(5) . . ?
C2_41 C3_41 H3_41 119.7 . . ?
C4_41 C3_41 H3_41 119.7 . . ?
C3_41 C4_41 C5_41 117.2(5) . . ?
C3_41 C4_41 H4_41 121.4 . . ?
C5_41 C4_41 H4_41 121.4 . . ?
C6_41 C5_41 C4_41 120.4(5) . . ?
C6_41 C5_41 H5_41 119.8 . . ?
C4_41 C5_41 H5_41 119.8 . . ?
C1_41 C6_41 C5_41 121.9(5) . . ?
C1_41 C6_41 H6_41 119.1 . . ?
C5_41 C6_41 H6_41 119.1 . . ?
C6_42 C1_42 C2_42 122.6(17) . . ?
C6_42 C1_42 H1_42 118.7 . . ?
C2_42 C1_42 H1_42 118.7 . . ?
C1_42 C2_42 C3_42 119.6(16) . . ?
C1_42 C2_42 H2_42 120.2 . . ?
C3_42 C2_42 H2_42 120.2 . . ?
C2_42 C3_42 C4_42 118.5(15) . . ?
C2_42 C3_42 H3_42 120.8 . . ?
C4_42 C3_42 H3_42 120.8 . . ?
C5_42 C4_42 C3_42 118.1(16) . . ?
C5_42 C4_42 H4_42 120.9 . . ?
C3_42 C4_42 H4_42 120.9 . . ?
C6_42 C5_42 C4_42 121.4(16) . . ?
C6_42 C5_42 H5_42 119.3 . . ?
C4_42 C5_42 H5_42 119.3 . . ?
C5_42 C6_42 C1_42 118.9(16) . . ?
C5_42 C6_42 H6_42 120.5 . . ?
C1_42 C6_42 H6_42 120.5 . . ?
C1_1 Ni1_5 C1_1 90.33(14) . 3_655 ?
C1_1 Ni1_5 C1_2 179.68(11) . . ?
C1_1 Ni1_5 C1_2 89.98(10) 3_655 . ?
C1_1 Ni1_5 C1_2 89.98(10) . 3_655 ?
C1_1 Ni1_5 C1_2 179.68(11) 3_655 3_655 ?
C1_2 Ni1_5 C1_2 89.70(15) . 3_655 ?

_refine_diff_density_max         1.061
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_Compound_trans_5b_Ag
_database_code_depnum_ccdc_archive 'CCDC 2328062'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H56 Ag2 B4 N12 Ni, 2(C4 H8 O)'
_chemical_formula_sum            'C58 H72 Ag2 B4 N12 Ni O2'
_chemical_formula_weight         1286.95
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'
Ag Ag 0.1306 4.2820 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.8698(3)
_cell_length_b                   13.0489(2)
_cell_length_c                   15.7689(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.1530(10)
_cell_angle_gamma                90
_cell_volume                     6130.07(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12917
_cell_measurement_theta_min      2.7480
_cell_measurement_theta_max      73.5730

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             4097
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.825
_shelx_estimated_absorpt_T_min   0.293
_shelx_estimated_absorpt_T_max   0.512
_exptl_absorpt_correction_T_min  0.54943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            24200
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.967
_diffrn_reflns_theta_max         73.782
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6082
_reflns_number_gt                5240
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
'One molecule of THF cocrystallized. It was 2-fold disordered and was therefore restrained using similarity, rigid body and same length and angle restraints (SIMU, RIGU, SAME).'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6082
_refine_ls_number_parameters     416
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.500000 0.3885(3) 0.750000 0.0485(9) Uani 1 2 d S T P . .
N2_1 N 0.53351(7) 0.45154(19) 0.73094(19) 0.0524(6) Uani 1 1 d . . . . .
C3_1 C 0.52108(10) 0.5533(2) 0.7377(3) 0.0657(10) Uani 1 1 d . . . . .
H3_1 H 0.538866 0.611653 0.727162 0.079 Uiso 1 1 calc R U . . .
C4_1 C 0.57714(9) 0.4208(2) 0.7060(2) 0.0527(8) Uani 1 1 d . . . . .
C5_1 C 0.61093(9) 0.3992(2) 0.7694(2) 0.0479(7) Uani 1 1 d . . . . .
C6_1 C 0.65290(9) 0.3733(2) 0.7436(2) 0.0509(7) Uani 1 1 d . . . . .
H6_1 H 0.676407 0.359445 0.785845 0.061 Uiso 1 1 calc R U . . .
C7_1 C 0.66196(9) 0.3667(3) 0.6596(2) 0.0564(8) Uani 1 1 d . . . . .
C8_1 C 0.62743(11) 0.3912(3) 0.5980(3) 0.0693(10) Uani 1 1 d . . . . .
H8_1 H 0.633241 0.388741 0.539636 0.083 Uiso 1 1 calc R U . . .
C9_1 C 0.58476(10) 0.4190(3) 0.6202(3) 0.0660(10) Uani 1 1 d . . . . .
C10_1 C 0.60278(11) 0.4011(2) 0.8620(2) 0.0558(8) Uani 1 1 d . . . . .
H00F_1 H 0.576068 0.442413 0.870454 0.084 Uiso 1 1 calc R U . . .
H00G_1 H 0.628838 0.431138 0.894228 0.084 Uiso 1 1 calc R U . . .
H00I_1 H 0.598107 0.331030 0.881871 0.084 Uiso 1 1 calc R U . . .
C11_1 C 0.70749(10) 0.3335(3) 0.6342(3) 0.0688(10) Uani 1 1 d . . . . .
H00J_1 H 0.706876 0.328226 0.572098 0.103 Uiso 1 1 calc R U . . .
H00K_1 H 0.715092 0.266682 0.659625 0.103 Uiso 1 1 calc R U . . .
H00L_1 H 0.730074 0.384116 0.654272 0.103 Uiso 1 1 calc R U . . .
C12_1 C 0.54907(12) 0.4482(4) 0.5515(3) 0.0931(16) Uani 1 1 d . . . . .
H00T_1 H 0.552709 0.520377 0.536178 0.140 Uiso 1 1 calc R U . . .
H00W_1 H 0.519301 0.437964 0.572399 0.140 Uiso 1 1 calc R U . . .
H12_1 H 0.552101 0.405205 0.501238 0.140 Uiso 1 1 calc R U . . .
C1_2 C 0.500000 0.0896(3) 0.750000 0.0387(8) Uani 1 2 d S T P . .
N2_2 N 0.46610(7) 0.02583(18) 0.72315(15) 0.0440(5) Uani 1 1 d . . . . .
C3_2 C 0.47887(11) -0.0753(2) 0.7330(3) 0.0578(8) Uani 1 1 d . . . . .
H3_2 H 0.461014 -0.133796 0.718348 0.069 Uiso 1 1 calc R U . . .
C4_2 C 0.42292(8) 0.0585(2) 0.68483(18) 0.0433(6) Uani 1 1 d . . . . .
C5_2 C 0.41396(10) 0.0421(3) 0.5987(2) 0.0588(8) Uani 1 1 d . . . . .
C6_2 C 0.37357(11) 0.0807(3) 0.5600(2) 0.0636(9) Uani 1 1 d . . . . .
H6_2 H 0.367435 0.073120 0.500363 0.076 Uiso 1 1 calc R U . . .
C7_2 C 0.34262(9) 0.1296(2) 0.60701(19) 0.0480(6) Uani 1 1 d . . . . .
C8_2 C 0.35133(8) 0.1365(2) 0.69419(18) 0.0424(6) Uani 1 1 d . . . . .
H8_2 H 0.329129 0.165025 0.727377 0.051 Uiso 1 1 calc R U . . .
C9_2 C 0.39190(9) 0.10275(19) 0.73511(19) 0.0394(6) Uani 1 1 d . . . . .
C10_2 C 0.44610(12) -0.0171(5) 0.5466(3) 0.0948(17) Uani 1 1 d . . . . .
H00Q_2 H 0.445734 -0.089685 0.562606 0.142 Uiso 1 1 calc R U . . .
H00R_2 H 0.476529 0.010189 0.557657 0.142 Uiso 1 1 calc R U . . .
H00S_2 H 0.436775 -0.010093 0.486044 0.142 Uiso 1 1 calc R U . . .
C11_2 C 0.30065(9) 0.1764(3) 0.5644(2) 0.0589(8) Uani 1 1 d . . . . .
H00M_2 H 0.305600 0.249574 0.554780 0.088 Uiso 1 1 calc R U . . .
H00N_2 H 0.275728 0.167618 0.600833 0.088 Uiso 1 1 calc R U . . .
H00O_2 H 0.293363 0.142286 0.509710 0.088 Uiso 1 1 calc R U . . .
C12_2 C 0.40023(9) 0.1141(3) 0.82919(19) 0.0514(7) Uani 1 1 d . . . . .
H00B_2 H 0.421619 0.061636 0.850758 0.077 Uiso 1 1 calc R U . . .
H00C_2 H 0.371915 0.105736 0.856176 0.077 Uiso 1 1 calc R U . . .
H12_2 H 0.412625 0.182235 0.842354 0.077 Uiso 1 1 calc R U . . .
N1_3 N 0.49008(8) 0.2362(2) 0.63311(16) 0.0495(6) Uani 1 1 d . . . . .
C2_3 C 0.48112(11) 0.2346(3) 0.5609(2) 0.0631(9) Uani 1 1 d . . . . .
B3_3 B 0.46869(19) 0.2353(5) 0.4605(3) 0.095(2) Uani 1 1 d . . . . .
H3A_3 H 0.491644 0.273803 0.431332 0.114 Uiso 1 1 calc R U . . .
H3B_3 H 0.467693 0.164245 0.438337 0.114 Uiso 1 1 calc R U . . .
C4_3 C 0.42105(14) 0.2881(4) 0.4434(2) 0.0816(13) Uani 1 1 d . . . . .
N5_3 N 0.38708(12) 0.3260(3) 0.42880(19) 0.0820(10) Uani 1 1 d . . . . .
N1_4 N 0.29235(8) 0.4719(2) 0.51940(16) 0.0547(6) Uani 1 1 d . . . . .
C2_4 C 0.26957(9) 0.4933(2) 0.57099(19) 0.0478(6) Uani 1 1 d . . . . .
B3_4 B 0.23547(12) 0.5198(4) 0.6401(3) 0.0635(10) Uani 1 1 d . . . . .
H1_4 H 0.2145(17) 0.447(4) 0.663(3) 0.095 Uiso 1 1 d . U . . .
H1A_4 H 0.2090(19) 0.576(3) 0.603(3) 0.095 Uiso 1 1 d . U . . .
C4_4 C 0.26208(10) 0.5607(3) 0.7240(2) 0.0526(7) Uani 1 1 d . . . . .
N5_4 N 0.28089(10) 0.5889(2) 0.7852(2) 0.0595(7) Uani 1 1 d . . . . .
Ni2_5 Ni 0.500000 0.23808(5) 0.750000 0.03782(17) Uani 1 2 d S T P . .
Ag1_5 Ag 0.32407(2) 0.40899(2) 0.40476(2) 0.06449(13) Uani 1 1 d . . . . .
O1_61 O 0.60044(19) 0.7542(5) 0.7737(4) 0.0681(12) Uani 0.637(8) 1 d . U P A 1
C2_61 C 0.6339(2) 0.8171(6) 0.7378(6) 0.0712(14) Uani 0.637(8) 1 d . U P A 1
H2A_61 H 0.620651 0.882127 0.715407 0.085 Uiso 0.637(8) 1 calc R U P A 1
H2B_61 H 0.647812 0.780736 0.691307 0.085 Uiso 0.637(8) 1 calc R U P A 1
C3_61 C 0.6684(3) 0.8371(7) 0.8128(6) 0.0774(14) Uani 0.637(8) 1 d . U P A 1
H3A_61 H 0.699158 0.830483 0.794024 0.093 Uiso 0.637(8) 1 calc R U P A 1
H3B_61 H 0.664684 0.907494 0.834681 0.093 Uiso 0.637(8) 1 calc R U P A 1
C4_61 C 0.6613(3) 0.7610(6) 0.8811(6) 0.0771(14) Uani 0.637(8) 1 d . U P A 1
H4A_61 H 0.652069 0.794884 0.933203 0.092 Uiso 0.637(8) 1 calc R U P A 1
H4B_61 H 0.688701 0.719999 0.895233 0.092 Uiso 0.637(8) 1 calc R U P A 1
C5_61 C 0.6226(2) 0.6931(5) 0.8390(6) 0.0746(13) Uani 0.637(8) 1 d . U P A 1
H5A_61 H 0.634939 0.630132 0.814652 0.089 Uiso 0.637(8) 1 calc R U P A 1
H5B_61 H 0.601395 0.673260 0.881575 0.089 Uiso 0.637(8) 1 calc R U P A 1
O1_62 O 0.5967(4) 0.7543(9) 0.8106(8) 0.0726(15) Uani 0.363(8) 1 d . U P A 2
C2_62 C 0.6346(5) 0.8024(12) 0.7729(10) 0.0726(14) Uani 0.363(8) 1 d . U P A 2
H2A_62 H 0.624931 0.861095 0.736256 0.087 Uiso 0.363(8) 1 calc R U P A 2
H2B_62 H 0.651168 0.752738 0.739471 0.087 Uiso 0.363(8) 1 calc R U P A 2
C3_62 C 0.6624(5) 0.8370(12) 0.8513(10) 0.0752(16) Uani 0.363(8) 1 d . U P A 2
H3A_62 H 0.694812 0.828990 0.843853 0.090 Uiso 0.363(8) 1 calc R U P A 2
H3B_62 H 0.656213 0.909736 0.864138 0.090 Uiso 0.363(8) 1 calc R U P A 2
C4_62 C 0.6491(5) 0.7734(11) 0.9155(10) 0.0791(16) Uani 0.363(8) 1 d . U P A 2
H4A_62 H 0.674549 0.728837 0.935471 0.095 Uiso 0.363(8) 1 calc R U P A 2
H4B_62 H 0.640998 0.815828 0.964184 0.095 Uiso 0.363(8) 1 calc R U P A 2
C5_62 C 0.6129(4) 0.7131(9) 0.8883(10) 0.0744(15) Uani 0.363(8) 1 d . U P A 2
H5A_62 H 0.589520 0.715215 0.929690 0.089 Uiso 0.363(8) 1 calc R U P A 2
H5B_62 H 0.622355 0.641046 0.881251 0.089 Uiso 0.363(8) 1 calc R U P A 2


_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
C1_1 N2_1 1.346(3) . ?
C1_1 N2_1 1.346(3) 2_656 ?
C1_1 Ni2_5 1.964(4) . ?
N2_1 C3_1 1.385(4) . ?
N2_1 C4_1 1.446(4) . ?
C3_1 C3_1 1.344(7) 2_656 ?
C3_1 H3_1 0.9500 . ?
C4_1 C9_1 1.387(6) . ?
C4_1 C5_1 1.397(4) . ?
C5_1 C6_1 1.388(4) . ?
C5_1 C10_1 1.497(5) . ?
C6_1 C7_1 1.374(5) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.401(4) . ?
C7_1 C11_1 1.509(4) . ?
C8_1 C9_1 1.394(5) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C12_1 1.513(5) . ?
C10_1 H00F_1 0.9800 . ?
C10_1 H00G_1 0.9800 . ?
C10_1 H00I_1 0.9800 . ?
C11_1 H00J_1 0.9800 . ?
C11_1 H00K_1 0.9800 . ?
C11_1 H00L_1 0.9800 . ?
C12_1 H00T_1 0.9800 . ?
C12_1 H00W_1 0.9800 . ?
C12_1 H12_1 0.9800 . ?
C1_2 N2_2 1.354(3) . ?
C1_2 N2_2 1.354(3) 2_656 ?
C1_2 Ni2_5 1.938(4) . ?
N2_2 C3_2 1.379(4) . ?
N2_2 C4_2 1.449(3) . ?
C3_2 C3_2 1.335(7) 2_656 ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.382(4) . ?
C4_2 C9_2 1.388(4) . ?
C5_2 C6_2 1.406(4) . ?
C5_2 C10_2 1.519(5) . ?
C6_2 C7_2 1.382(5) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.383(4) . ?
C7_2 C11_2 1.508(4) . ?
C8_2 C9_2 1.402(3) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C12_2 1.494(4) . ?
C10_2 H00Q_2 0.9800 . ?
C10_2 H00R_2 0.9800 . ?
C10_2 H00S_2 0.9800 . ?
C11_2 H00M_2 0.9800 . ?
C11_2 H00N_2 0.9800 . ?
C11_2 H00O_2 0.9800 . ?
C12_2 H00B_2 0.9800 . ?
C12_2 H00C_2 0.9800 . ?
C12_2 H12_2 0.9800 . ?
N1_3 C2_3 1.151(4) . ?
N1_3 Ni2_5 1.846(3) . ?
C2_3 B3_3 1.600(5) . ?
B3_3 C4_3 1.587(5) . ?
B3_3 H3A_3 0.9900 . ?
B3_3 H3B_3 0.9900 . ?
C4_3 N5_3 1.137(4) . ?
N5_3 Ag1_5 2.181(3) . ?
N1_4 C2_4 1.133(4) . ?
N1_4 Ag1_5 2.256(3) . ?
C2_4 B3_4 1.583(5) . ?
B3_4 C4_4 1.587(5) . ?
B3_4 H1_4 1.20(5) . ?
B3_4 H1A_4 1.20(5) . ?
C4_4 N5_4 1.141(4) . ?
N5_4 Ag1_5 2.206(3) 6_566 ?
O1_61 C5_61 1.427(9) . ?
O1_61 C2_61 1.440(9) . ?
C2_61 C3_61 1.533(10) . ?
C2_61 H2A_61 0.9900 . ?
C2_61 H2B_61 0.9900 . ?
C3_61 C4_61 1.492(11) . ?
C3_61 H3A_61 0.9900 . ?
C3_61 H3B_61 0.9900 . ?
C4_61 C5_61 1.564(9) . ?
C4_61 H4A_61 0.9900 . ?
C4_61 H4B_61 0.9900 . ?
C5_61 H5A_61 0.9900 . ?
C5_61 H5B_61 0.9900 . ?
O1_62 C5_62 1.392(15) . ?
O1_62 C2_62 1.460(16) . ?
C2_62 C3_62 1.506(19) . ?
C2_62 H2A_62 0.9900 . ?
C2_62 H2B_62 0.9900 . ?
C3_62 C4_62 1.390(19) . ?
C3_62 H3A_62 0.9900 . ?
C3_62 H3B_62 0.9900 . ?
C4_62 C5_62 1.381(16) . ?
C4_62 H4A_62 0.9900 . ?
C4_62 H4B_62 0.9900 . ?
C5_62 H5A_62 0.9900 . ?
C5_62 H5B_62 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2_1 C1_1 N2_1 104.7(4) . 2_656 ?
N2_1 C1_1 Ni2_5 127.64(18) . . ?
N2_1 C1_1 Ni2_5 127.64(18) 2_656 . ?
C1_1 N2_1 C3_1 111.1(3) . . ?
C1_1 N2_1 C4_1 126.2(3) . . ?
C3_1 N2_1 C4_1 122.6(2) . . ?
C3_1 C3_1 N2_1 106.52(18) 2_656 . ?
C3_1 C3_1 H3_1 126.7 2_656 . ?
N2_1 C3_1 H3_1 126.7 . . ?
C9_1 C4_1 C5_1 122.2(3) . . ?
C9_1 C4_1 N2_1 119.0(3) . . ?
C5_1 C4_1 N2_1 118.6(3) . . ?
C6_1 C5_1 C4_1 117.4(3) . . ?
C6_1 C5_1 C10_1 120.3(3) . . ?
C4_1 C5_1 C10_1 122.3(3) . . ?
C7_1 C6_1 C5_1 122.9(3) . . ?
C7_1 C6_1 H6_1 118.5 . . ?
C5_1 C6_1 H6_1 118.5 . . ?
C6_1 C7_1 C8_1 117.8(3) . . ?
C6_1 C7_1 C11_1 121.2(3) . . ?
C8_1 C7_1 C11_1 120.9(3) . . ?
C9_1 C8_1 C7_1 121.8(4) . . ?
C9_1 C8_1 H8_1 119.1 . . ?
C7_1 C8_1 H8_1 119.1 . . ?
C4_1 C9_1 C8_1 117.8(3) . . ?
C4_1 C9_1 C12_1 122.5(3) . . ?
C8_1 C9_1 C12_1 119.7(4) . . ?
C5_1 C10_1 H00F_1 109.5 . . ?
C5_1 C10_1 H00G_1 109.5 . . ?
H00F_1 C10_1 H00G_1 109.5 . . ?
C5_1 C10_1 H00I_1 109.5 . . ?
H00F_1 C10_1 H00I_1 109.5 . . ?
H00G_1 C10_1 H00I_1 109.5 . . ?
C7_1 C11_1 H00J_1 109.5 . . ?
C7_1 C11_1 H00K_1 109.5 . . ?
H00J_1 C11_1 H00K_1 109.5 . . ?
C7_1 C11_1 H00L_1 109.5 . . ?
H00J_1 C11_1 H00L_1 109.5 . . ?
H00K_1 C11_1 H00L_1 109.5 . . ?
C9_1 C12_1 H00T_1 109.5 . . ?
C9_1 C12_1 H00W_1 109.5 . . ?
H00T_1 C12_1 H00W_1 109.5 . . ?
C9_1 C12_1 H12_1 109.5 . . ?
H00T_1 C12_1 H12_1 109.5 . . ?
H00W_1 C12_1 H12_1 109.5 . . ?
N2_2 C1_2 N2_2 104.2(3) . 2_656 ?
N2_2 C1_2 Ni2_5 127.88(15) . . ?
N2_2 C1_2 Ni2_5 127.88(15) 2_656 . ?
C1_2 N2_2 C3_2 111.0(2) . . ?
C1_2 N2_2 C4_2 124.9(2) . . ?
C3_2 N2_2 C4_2 124.0(2) . . ?
C3_2 C3_2 N2_2 106.91(16) 2_656 . ?
C3_2 C3_2 H3_2 126.5 2_656 . ?
N2_2 C3_2 H3_2 126.5 . . ?
C5_2 C4_2 C9_2 122.4(3) . . ?
C5_2 C4_2 N2_2 117.9(3) . . ?
C9_2 C4_2 N2_2 119.7(2) . . ?
C4_2 C5_2 C6_2 118.1(3) . . ?
C4_2 C5_2 C10_2 121.7(3) . . ?
C6_2 C5_2 C10_2 120.2(3) . . ?
C7_2 C6_2 C5_2 121.3(3) . . ?
C7_2 C6_2 H6_2 119.4 . . ?
C5_2 C6_2 H6_2 119.4 . . ?
C6_2 C7_2 C8_2 118.6(3) . . ?
C6_2 C7_2 C11_2 120.9(3) . . ?
C8_2 C7_2 C11_2 120.5(3) . . ?
C7_2 C8_2 C9_2 122.1(3) . . ?
C7_2 C8_2 H8_2 119.0 . . ?
C9_2 C8_2 H8_2 119.0 . . ?
C4_2 C9_2 C8_2 117.3(3) . . ?
C4_2 C9_2 C12_2 122.6(2) . . ?
C8_2 C9_2 C12_2 120.2(3) . . ?
C5_2 C10_2 H00Q_2 109.5 . . ?
C5_2 C10_2 H00R_2 109.5 . . ?
H00Q_2 C10_2 H00R_2 109.5 . . ?
C5_2 C10_2 H00S_2 109.5 . . ?
H00Q_2 C10_2 H00S_2 109.5 . . ?
H00R_2 C10_2 H00S_2 109.5 . . ?
C7_2 C11_2 H00M_2 109.5 . . ?
C7_2 C11_2 H00N_2 109.5 . . ?
H00M_2 C11_2 H00N_2 109.5 . . ?
C7_2 C11_2 H00O_2 109.5 . . ?
H00M_2 C11_2 H00O_2 109.5 . . ?
H00N_2 C11_2 H00O_2 109.5 . . ?
C9_2 C12_2 H00B_2 109.5 . . ?
C9_2 C12_2 H00C_2 109.5 . . ?
H00B_2 C12_2 H00C_2 109.5 . . ?
C9_2 C12_2 H12_2 109.5 . . ?
H00B_2 C12_2 H12_2 109.5 . . ?
H00C_2 C12_2 H12_2 109.5 . . ?
C2_3 N1_3 Ni2_5 175.8(3) . . ?
N1_3 C2_3 B3_3 178.7(5) . . ?
C4_3 B3_3 C2_3 108.2(3) . . ?
C4_3 B3_3 H3A_3 110.1 . . ?
C2_3 B3_3 H3A_3 110.1 . . ?
C4_3 B3_3 H3B_3 110.1 . . ?
C2_3 B3_3 H3B_3 110.1 . . ?
H3A_3 B3_3 H3B_3 108.4 . . ?
N5_3 C4_3 B3_3 178.1(4) . . ?
C4_3 N5_3 Ag1_5 175.8(4) . . ?
C2_4 N1_4 Ag1_5 167.0(2) . . ?
N1_4 C2_4 B3_4 176.7(3) . . ?
C2_4 B3_4 C4_4 109.9(3) . . ?
C2_4 B3_4 H1_4 114(2) . . ?
C4_4 B3_4 H1_4 105(2) . . ?
C2_4 B3_4 H1A_4 104(3) . . ?
C4_4 B3_4 H1A_4 118(2) . . ?
H1_4 B3_4 H1A_4 107(3) . . ?
N5_4 C4_4 B3_4 178.8(4) . . ?
C4_4 N5_4 Ag1_5 161.4(3) . 6_566 ?
N1_3 Ni2_5 N1_3 178.49(16) 2_656 . ?
N1_3 Ni2_5 C1_2 89.24(8) 2_656 . ?
N1_3 Ni2_5 C1_2 89.24(8) . . ?
N1_3 Ni2_5 C1_1 90.76(8) 2_656 . ?
N1_3 Ni2_5 C1_1 90.76(8) . . ?
C1_2 Ni2_5 C1_1 180.0 . . ?
N5_3 Ag1_5 N5_4 126.78(12) . 6_565 ?
N5_3 Ag1_5 N1_4 116.66(10) . . ?
N5_4 Ag1_5 N1_4 115.25(10) 6_565 . ?
C5_61 O1_61 C2_61 107.7(5) . . ?
O1_61 C2_61 C3_61 103.9(6) . . ?
O1_61 C2_61 H2A_61 111.0 . . ?
C3_61 C2_61 H2A_61 111.0 . . ?
O1_61 C2_61 H2B_61 111.0 . . ?
C3_61 C2_61 H2B_61 111.0 . . ?
H2A_61 C2_61 H2B_61 109.0 . . ?
C4_61 C3_61 C2_61 108.7(6) . . ?
C4_61 C3_61 H3A_61 109.9 . . ?
C2_61 C3_61 H3A_61 109.9 . . ?
C4_61 C3_61 H3B_61 109.9 . . ?
C2_61 C3_61 H3B_61 109.9 . . ?
H3A_61 C3_61 H3B_61 108.3 . . ?
C3_61 C4_61 C5_61 102.1(6) . . ?
C3_61 C4_61 H4A_61 111.3 . . ?
C5_61 C4_61 H4A_61 111.3 . . ?
C3_61 C4_61 H4B_61 111.3 . . ?
C5_61 C4_61 H4B_61 111.3 . . ?
H4A_61 C4_61 H4B_61 109.2 . . ?
O1_61 C5_61 C4_61 106.3(5) . . ?
O1_61 C5_61 H5A_61 110.5 . . ?
C4_61 C5_61 H5A_61 110.5 . . ?
O1_61 C5_61 H5B_61 110.5 . . ?
C4_61 C5_61 H5B_61 110.5 . . ?
H5A_61 C5_61 H5B_61 108.7 . . ?
C5_62 O1_62 C2_62 107.1(9) . . ?
O1_62 C2_62 C3_62 101.1(11) . . ?
O1_62 C2_62 H2A_62 111.6 . . ?
C3_62 C2_62 H2A_62 111.6 . . ?
O1_62 C2_62 H2B_62 111.6 . . ?
C3_62 C2_62 H2B_62 111.6 . . ?
H2A_62 C2_62 H2B_62 109.4 . . ?
C4_62 C3_62 C2_62 104.5(11) . . ?
C4_62 C3_62 H3A_62 110.9 . . ?
C2_62 C3_62 H3A_62 110.9 . . ?
C4_62 C3_62 H3B_62 110.9 . . ?
C2_62 C3_62 H3B_62 110.9 . . ?
H3A_62 C3_62 H3B_62 108.9 . . ?
C5_62 C4_62 C3_62 111.8(13) . . ?
C5_62 C4_62 H4A_62 109.2 . . ?
C3_62 C4_62 H4A_62 109.2 . . ?
C5_62 C4_62 H4B_62 109.2 . . ?
C3_62 C4_62 H4B_62 109.2 . . ?
H4A_62 C4_62 H4B_62 107.9 . . ?
C4_62 C5_62 O1_62 105.5(11) . . ?
C4_62 C5_62 H5A_62 110.6 . . ?
O1_62 C5_62 H5A_62 110.6 . . ?
C4_62 C5_62 H5B_62 110.6 . . ?
O1_62 C5_62 H5B_62 110.6 . . ?
H5A_62 C5_62 H5B_62 108.8 . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_Compound_16c
_database_code_depnum_ccdc_archive 'CCDC 2328060'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H49 B N9 Ni, C3 H B N3'
_chemical_formula_sum            'C33 H50 B2 N12 Ni'
_chemical_formula_weight         695.16

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.64010(10)
_cell_length_b                   20.81840(10)
_cell_length_c                   17.61290(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.6940(10)
_cell_angle_gamma                90
_cell_volume                     3833.67(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44617
_cell_measurement_theta_min      2.1350
_cell_measurement_theta_max      76.7600

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.131
_exptl_absorpt_coefficient_mu    1.035
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            80215
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.321
_diffrn_reflns_theta_max         77.527
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8100
_reflns_number_gt                7521
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+2.0355P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8100
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ni01 Ni 0.70132(2) 0.43824(2) 0.29654(2) 0.01455(7) Uani 1 1 d . . . . .
C1 C 0.87423(12) 0.30548(7) 0.33869(8) 0.0220(3) Uani 1 1 d . . . . .
H1 H 0.892261 0.346397 0.312959 0.026 Uiso 1 1 calc R U . . .
B1 B 0.79758(16) 0.44369(8) 0.56205(9) 0.0242(3) Uani 1 1 d . . . . .
H01Y H 0.834650 0.401067 0.580382 0.029 Uiso 1 1 calc R U . . .
N002 N 0.84732(10) 0.52519(5) 0.21361(6) 0.0166(2) Uani 1 1 d . . . . .
B2 B 0.86800(15) 0.84487(7) 0.47455(9) 0.0218(3) Uani 1 1 d . . . . .
H01Z H 0.827328 0.884378 0.448552 0.026 Uiso 1 1 calc R U . . .
N003 N 0.73556(10) 0.30338(5) 0.34082(6) 0.0171(2) Uani 1 1 d . . . . .
N004 N 0.78412(10) 0.57652(5) 0.30527(6) 0.0167(2) Uani 1 1 d . . . . .
N005 N 0.76649(10) 0.44682(5) 0.40390(7) 0.0181(2) Uani 1 1 d . . . . .
N006 N 0.54104(10) 0.33242(5) 0.33949(6) 0.0177(2) Uani 1 1 d . . . . .
N007 N 0.50510(11) 0.47368(6) 0.16695(7) 0.0215(2) Uani 1 1 d . . . . .
N008 N 0.59171(11) 0.38452(6) 0.14158(6) 0.0213(2) Uani 1 1 d . . . . .
N009 N 1.09560(12) 0.87974(6) 0.56551(7) 0.0277(3) Uani 1 1 d . . . . .
N00A N 0.94806(13) 0.53995(7) 0.63595(8) 0.0315(3) Uani 1 1 d . . . . .
C00B C 0.65360(12) 0.35342(6) 0.32389(7) 0.0164(2) Uani 1 1 d . . . . .
N00C N 0.91817(14) 0.76340(7) 0.36210(8) 0.0333(3) Uani 1 1 d . . . . .
C00D C 0.77746(11) 0.51835(6) 0.27018(7) 0.0153(2) Uani 1 1 d . . . . .
N00E N 0.69823(13) 0.79505(7) 0.55808(9) 0.0352(3) Uani 1 1 d . . . . .
C00F C 0.89807(13) 0.58648(7) 0.21433(8) 0.0213(3) Uani 1 1 d . . . . .
H00F H 0.950747 0.602668 0.180674 0.026 Uiso 1 1 calc R U . . .
C00G C 0.67402(13) 0.25130(6) 0.36668(8) 0.0205(3) Uani 1 1 d . . . . .
H00G H 0.710651 0.210627 0.381983 0.025 Uiso 1 1 calc R U . . .
C00H C 0.86987(12) 0.47559(6) 0.15811(7) 0.0187(3) Uani 1 1 d . . . . .
H00H H 0.833929 0.434123 0.173208 0.022 Uiso 1 1 calc R U . . .
C00I C 0.78250(13) 0.44756(6) 0.46996(8) 0.0200(3) Uani 1 1 d . . . . .
C00J C 0.59823(12) 0.43103(6) 0.19653(7) 0.0184(3) Uani 1 1 d . . . . .
C00K C 0.55182(13) 0.26954(6) 0.36591(8) 0.0212(3) Uani 1 1 d . . . . .
H00K H 0.486063 0.244185 0.380628 0.025 Uiso 1 1 calc R U . . .
C00L C 0.85857(13) 0.61873(7) 0.27177(8) 0.0214(3) Uani 1 1 d . . . . .
H00L H 0.877941 0.662024 0.286521 0.026 Uiso 1 1 calc R U . . .
C00M C 0.72936(12) 0.59415(6) 0.37364(8) 0.0194(3) Uani 1 1 d . . . . .
H00M H 0.676884 0.557295 0.386619 0.023 Uiso 1 1 calc R U . . .
C00N C 0.89651(13) 0.79652(7) 0.41000(8) 0.0237(3) Uani 1 1 d . . . . .
C00O C 0.99994(13) 0.86470(7) 0.52828(8) 0.0215(3) Uani 1 1 d . . . . .
C00P C 0.66985(14) 0.32553(7) 0.14605(8) 0.0233(3) Uani 1 1 d . . . . .
H00P H 0.738773 0.328484 0.192987 0.028 Uiso 1 1 calc R U . . .
C00R C 0.47364(13) 0.53437(7) 0.20278(8) 0.0237(3) Uani 1 1 d . . . . .
H00R H 0.523924 0.536337 0.256654 0.028 Uiso 1 1 calc R U . . .
C00S C 0.79872(14) 0.49361(7) 0.07744(8) 0.0233(3) Uani 1 1 d . . . . .
H00A H 0.817427 0.461882 0.039965 0.035 Uiso 1 1 calc R U . . .
H00B H 0.826588 0.536199 0.063576 0.035 Uiso 1 1 calc R U . . .
H00C H 0.706504 0.494321 0.077027 0.035 Uiso 1 1 calc R U . . .
C00T C 0.83810(13) 0.60574(7) 0.44166(8) 0.0227(3) Uani 1 1 d . . . . .
H00D H 0.802840 0.612738 0.488591 0.034 Uiso 1 1 calc R U . . .
H00E H 0.886747 0.643725 0.431413 0.034 Uiso 1 1 calc R U . . .
H00I H 0.894706 0.568228 0.448748 0.034 Uiso 1 1 calc R U . . .
C00U C 0.42381(13) 0.37179(7) 0.33232(8) 0.0225(3) Uani 1 1 d . . . . .
H00U H 0.445419 0.416541 0.318579 0.027 Uiso 1 1 calc R U . . .
C00V C 0.64325(14) 0.65285(7) 0.35737(9) 0.0261(3) Uani 1 1 d . . . . .
H00J H 0.608054 0.663419 0.403455 0.039 Uiso 1 1 calc R U . . .
H00N H 0.573143 0.643612 0.314229 0.039 Uiso 1 1 calc R U . . .
H00O H 0.693129 0.689316 0.343938 0.039 Uiso 1 1 calc R U . . .
C00W C 0.44193(14) 0.45366(8) 0.09483(9) 0.0287(3) Uani 1 1 d . . . . .
H00W H 0.373414 0.475243 0.062562 0.034 Uiso 1 1 calc R U . . .
C00X C 0.49563(14) 0.39816(8) 0.07915(8) 0.0282(3) Uani 1 1 d . . . . .
H00X H 0.472207 0.372940 0.033773 0.034 Uiso 1 1 calc R U . . .
C00Y C 0.77253(14) 0.81400(7) 0.52421(9) 0.0256(3) Uani 1 1 d . . . . .
C00Z C 0.95101(14) 0.30579(8) 0.42062(9) 0.0294(3) Uani 1 1 d . . . . .
H00S H 1.042516 0.307260 0.418948 0.044 Uiso 1 1 calc R U . . .
H00T H 0.932220 0.266747 0.447522 0.044 Uiso 1 1 calc R U . . .
H00V H 0.927778 0.343579 0.448205 0.044 Uiso 1 1 calc R U . . .
N010 N 0.56185(15) 0.45656(9) 0.60156(9) 0.0459(4) Uani 1 1 d . . . . .
C011 C 0.88702(13) 0.49933(8) 0.60373(8) 0.0255(3) Uani 1 1 d . . . . .
C012 C 1.01271(13) 0.46643(7) 0.16100(9) 0.0255(3) Uani 1 1 d . . . . .
H01A H 1.026495 0.429131 0.129592 0.038 Uiso 1 1 calc R U . . .
H01B H 1.055498 0.459366 0.214588 0.038 Uiso 1 1 calc R U . . .
H01C H 1.048022 0.504885 0.140666 0.038 Uiso 1 1 calc R U . . .
C013 C 0.91304(14) 0.24955(8) 0.29200(9) 0.0283(3) Uani 1 1 d . . . . .
H01D H 1.003875 0.253355 0.289211 0.042 Uiso 1 1 calc R U . . .
H01E H 0.861777 0.250426 0.239687 0.042 Uiso 1 1 calc R U . . .
H01F H 0.898401 0.208940 0.317131 0.042 Uiso 1 1 calc R U . . .
C014 C 0.58737(16) 0.26711(7) 0.15490(9) 0.0302(3) Uani 1 1 d . . . . .
H01G H 0.640405 0.228311 0.159721 0.045 Uiso 1 1 calc R U . . .
H01H H 0.519049 0.263384 0.109408 0.045 Uiso 1 1 calc R U . . .
H01I H 0.549649 0.272094 0.201268 0.045 Uiso 1 1 calc R U . . .
C015 C 0.65959(16) 0.45078(8) 0.58373(9) 0.0307(3) Uani 1 1 d . . . . .
C016 C 0.51245(15) 0.59109(8) 0.15741(9) 0.0310(3) Uani 1 1 d . . . . .
H01J H 0.494383 0.631311 0.182224 0.047 Uiso 1 1 calc R U . . .
H01K H 0.463804 0.589917 0.104416 0.047 Uiso 1 1 calc R U . . .
H01L H 0.604097 0.588475 0.156437 0.047 Uiso 1 1 calc R U . . .
C017 C 0.73316(17) 0.31859(8) 0.07546(9) 0.0318(3) Uani 1 1 d . . . . .
H01M H 0.789892 0.281115 0.082095 0.048 Uiso 1 1 calc R U . . .
H01N H 0.783058 0.357293 0.069852 0.048 Uiso 1 1 calc R U . . .
H01O H 0.667169 0.312895 0.029125 0.048 Uiso 1 1 calc R U . . .
C018 C 0.33170(14) 0.53623(9) 0.20666(10) 0.0339(4) Uani 1 1 d . . . . .
H01P H 0.313820 0.574309 0.235601 0.051 Uiso 1 1 calc R U . . .
H01Q H 0.308906 0.497503 0.232698 0.051 Uiso 1 1 calc R U . . .
H01R H 0.281164 0.538072 0.154188 0.051 Uiso 1 1 calc R U . . .
C019 C 0.32171(15) 0.34614(9) 0.26730(11) 0.0375(4) Uani 1 1 d . . . . .
H01S H 0.244891 0.372925 0.262460 0.056 Uiso 1 1 calc R U . . .
H01T H 0.300530 0.301833 0.278886 0.056 Uiso 1 1 calc R U . . .
H01U H 0.353952 0.347148 0.218685 0.056 Uiso 1 1 calc R U . . .
C01A C 0.37903(16) 0.37424(8) 0.40926(10) 0.0328(3) Uani 1 1 d . . . . .
H01V H 0.304729 0.402735 0.404942 0.049 Uiso 1 1 calc R U . . .
H01W H 0.448249 0.390597 0.449167 0.049 Uiso 1 1 calc R U . . .
H01X H 0.355211 0.330967 0.423316 0.049 Uiso 1 1 calc R U . . .


_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
Ni01 N005 1.8980(12) . ?
Ni01 C00J 1.9004(13) . ?
Ni01 C00B 1.9233(13) . ?
Ni01 C00D 1.9476(13) . ?
C1 N003 1.4835(16) . ?
C1 C00Z 1.521(2) . ?
C1 C013 1.526(2) . ?
C1 H1 1.0000 . ?
B1 C011 1.590(2) . ?
B1 C015 1.591(2) . ?
B1 C00I 1.602(2) . ?
B1 H01Y 1.0000 . ?
N002 C00D 1.3567(16) . ?
N002 C00F 1.3847(17) . ?
N002 C00H 1.4719(16) . ?
B2 C00N 1.589(2) . ?
B2 C00Y 1.594(2) . ?
B2 C00O 1.595(2) . ?
B2 H01Z 1.0000 . ?
N003 C00B 1.3558(17) . ?
N003 C00G 1.3865(16) . ?
N004 C00D 1.3554(16) . ?
N004 C00L 1.3862(17) . ?
N004 C00M 1.4780(16) . ?
N005 C00I 1.1443(18) . ?
N006 C00B 1.3502(16) . ?
N006 C00K 1.3869(17) . ?
N006 C00U 1.4783(17) . ?
N007 C00J 1.3602(18) . ?
N007 C00W 1.3864(18) . ?
N007 C00R 1.4783(19) . ?
N008 C00J 1.3616(18) . ?
N008 C00X 1.3848(18) . ?
N008 C00P 1.4769(19) . ?
N009 C00O 1.1472(19) . ?
N00A C011 1.150(2) . ?
N00C C00N 1.146(2) . ?
N00E C00Y 1.145(2) . ?
C00F C00L 1.345(2) . ?
C00F H00F 0.9500 . ?
C00G C00K 1.3522(19) . ?
C00G H00G 0.9500 . ?
C00H C012 1.5231(18) . ?
C00H C00S 1.5275(18) . ?
C00H H00H 1.0000 . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M C00T 1.5223(19) . ?
C00M C00V 1.5224(18) . ?
C00M H00M 1.0000 . ?
C00P C014 1.5245(19) . ?
C00P C017 1.5269(19) . ?
C00P H00P 1.0000 . ?
C00R C018 1.525(2) . ?
C00R C016 1.525(2) . ?
C00R H00R 1.0000 . ?
C00S H00A 0.9800 . ?
C00S H00B 0.9800 . ?
C00S H00C 0.9800 . ?
C00T H00D 0.9800 . ?
C00T H00E 0.9800 . ?
C00T H00I 0.9800 . ?
C00U C01A 1.518(2) . ?
C00U C019 1.521(2) . ?
C00U H00U 1.0000 . ?
C00V H00J 0.9800 . ?
C00V H00N 0.9800 . ?
C00V H00O 0.9800 . ?
C00W C00X 1.340(2) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Z H00S 0.9800 . ?
C00Z H00T 0.9800 . ?
C00Z H00V 0.9800 . ?
N010 C015 1.147(2) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C017 H01O 0.9800 . ?
C018 H01P 0.9800 . ?
C018 H01Q 0.9800 . ?
C018 H01R 0.9800 . ?
C019 H01S 0.9800 . ?
C019 H01T 0.9800 . ?
C019 H01U 0.9800 . ?
C01A H01V 0.9800 . ?
C01A H01W 0.9800 . ?
C01A H01X 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N005 Ni01 C00J 166.48(5) . . ?
N005 Ni01 C00B 84.34(5) . . ?
C00J Ni01 C00B 91.48(5) . . ?
N005 Ni01 C00D 93.76(5) . . ?
C00J Ni01 C00D 92.34(5) . . ?
C00B Ni01 C00D 170.69(5) . . ?
N003 C1 C00Z 109.74(11) . . ?
N003 C1 C013 111.16(11) . . ?
C00Z C1 C013 111.30(12) . . ?
N003 C1 H1 108.2 . . ?
C00Z C1 H1 108.2 . . ?
C013 C1 H1 108.2 . . ?
C011 B1 C015 108.76(12) . . ?
C011 B1 C00I 111.71(12) . . ?
C015 B1 C00I 108.35(12) . . ?
C011 B1 H01Y 109.3 . . ?
C015 B1 H01Y 109.3 . . ?
C00I B1 H01Y 109.3 . . ?
C00D N002 C00F 110.84(11) . . ?
C00D N002 C00H 126.39(11) . . ?
C00F N002 C00H 122.77(11) . . ?
C00N B2 C00Y 111.28(12) . . ?
C00N B2 C00O 108.94(11) . . ?
C00Y B2 C00O 111.06(12) . . ?
C00N B2 H01Z 108.5 . . ?
C00Y B2 H01Z 108.5 . . ?
C00O B2 H01Z 108.5 . . ?
C00B N003 C00G 110.45(11) . . ?
C00B N003 C1 125.02(11) . . ?
C00G N003 C1 124.33(11) . . ?
C00D N004 C00L 110.97(11) . . ?
C00D N004 C00M 126.74(11) . . ?
C00L N004 C00M 122.16(11) . . ?
C00I N005 Ni01 166.48(11) . . ?
C00B N006 C00K 110.65(11) . . ?
C00B N006 C00U 124.70(11) . . ?
C00K N006 C00U 124.61(11) . . ?
C00J N007 C00W 110.46(12) . . ?
C00J N007 C00R 126.94(11) . . ?
C00W N007 C00R 122.57(12) . . ?
C00J N008 C00X 110.57(12) . . ?
C00J N008 C00P 126.83(11) . . ?
C00X N008 C00P 122.56(12) . . ?
N006 C00B N003 105.37(11) . . ?
N006 C00B Ni01 129.32(10) . . ?
N003 C00B Ni01 124.86(9) . . ?
N004 C00D N002 104.58(10) . . ?
N004 C00D Ni01 130.19(9) . . ?
N002 C00D Ni01 125.01(9) . . ?
C00L C00F N002 106.93(11) . . ?
C00L C00F H00F 126.5 . . ?
N002 C00F H00F 126.5 . . ?
C00K C00G N003 106.80(12) . . ?
C00K C00G H00G 126.6 . . ?
N003 C00G H00G 126.6 . . ?
N002 C00H C012 110.50(11) . . ?
N002 C00H C00S 109.37(11) . . ?
C012 C00H C00S 112.40(11) . . ?
N002 C00H H00H 108.1 . . ?
C012 C00H H00H 108.1 . . ?
C00S C00H H00H 108.1 . . ?
N005 C00I B1 175.42(14) . . ?
N007 C00J N008 104.75(11) . . ?
N007 C00J Ni01 123.89(10) . . ?
N008 C00J Ni01 131.26(10) . . ?
C00G C00K N006 106.73(11) . . ?
C00G C00K H00K 126.6 . . ?
N006 C00K H00K 126.6 . . ?
C00F C00L N004 106.67(12) . . ?
C00F C00L H00L 126.7 . . ?
N004 C00L H00L 126.7 . . ?
N004 C00M C00T 108.88(10) . . ?
N004 C00M C00V 111.12(11) . . ?
C00T C00M C00V 111.34(12) . . ?
N004 C00M H00M 108.5 . . ?
C00T C00M H00M 108.5 . . ?
C00V C00M H00M 108.5 . . ?
N00C C00N B2 177.69(15) . . ?
N009 C00O B2 178.41(15) . . ?
N008 C00P C014 109.87(12) . . ?
N008 C00P C017 111.37(12) . . ?
C014 C00P C017 110.92(12) . . ?
N008 C00P H00P 108.2 . . ?
C014 C00P H00P 108.2 . . ?
C017 C00P H00P 108.2 . . ?
N007 C00R C018 110.21(12) . . ?
N007 C00R C016 109.47(12) . . ?
C018 C00R C016 111.76(12) . . ?
N007 C00R H00R 108.4 . . ?
C018 C00R H00R 108.4 . . ?
C016 C00R H00R 108.4 . . ?
C00H C00S H00A 109.5 . . ?
C00H C00S H00B 109.5 . . ?
H00A C00S H00B 109.5 . . ?
C00H C00S H00C 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
C00M C00T H00D 109.5 . . ?
C00M C00T H00E 109.5 . . ?
H00D C00T H00E 109.5 . . ?
C00M C00T H00I 109.5 . . ?
H00D C00T H00I 109.5 . . ?
H00E C00T H00I 109.5 . . ?
N006 C00U C01A 109.99(12) . . ?
N006 C00U C019 110.06(12) . . ?
C01A C00U C019 112.65(13) . . ?
N006 C00U H00U 108.0 . . ?
C01A C00U H00U 108.0 . . ?
C019 C00U H00U 108.0 . . ?
C00M C00V H00J 109.5 . . ?
C00M C00V H00N 109.5 . . ?
H00J C00V H00N 109.5 . . ?
C00M C00V H00O 109.5 . . ?
H00J C00V H00O 109.5 . . ?
H00N C00V H00O 109.5 . . ?
C00X C00W N007 107.17(13) . . ?
C00X C00W H00W 126.4 . . ?
N007 C00W H00W 126.4 . . ?
C00W C00X N008 107.06(13) . . ?
C00W C00X H00X 126.5 . . ?
N008 C00X H00X 126.5 . . ?
N00E C00Y B2 175.39(16) . . ?
C1 C00Z H00S 109.5 . . ?
C1 C00Z H00T 109.5 . . ?
H00S C00Z H00T 109.5 . . ?
C1 C00Z H00V 109.5 . . ?
H00S C00Z H00V 109.5 . . ?
H00T C00Z H00V 109.5 . . ?
N00A C011 B1 177.09(15) . . ?
C00H C012 H01A 109.5 . . ?
C00H C012 H01B 109.5 . . ?
H01A C012 H01B 109.5 . . ?
C00H C012 H01C 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C1 C013 H01D 109.5 . . ?
C1 C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
C1 C013 H01F 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C00P C014 H01G 109.5 . . ?
C00P C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
C00P C014 H01I 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
N010 C015 B1 177.89(17) . . ?
C00R C016 H01J 109.5 . . ?
C00R C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C00R C016 H01L 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C00P C017 H01M 109.5 . . ?
C00P C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C00P C017 H01O 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C00R C018 H01P 109.5 . . ?
C00R C018 H01Q 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
C00R C018 H01R 109.5 . . ?
H01P C018 H01R 109.5 . . ?
H01Q C018 H01R 109.5 . . ?
C00U C019 H01S 109.5 . . ?
C00U C019 H01T 109.5 . . ?
H01S C019 H01T 109.5 . . ?
C00U C019 H01U 109.5 . . ?
H01S C019 H01U 109.5 . . ?
H01T C019 H01U 109.5 . . ?
C00U C01A H01V 109.5 . . ?
C00U C01A H01W 109.5 . . ?
H01V C01A H01W 109.5 . . ?
C00U C01A H01X 109.5 . . ?
H01V C01A H01X 109.5 . . ?
H01W C01A H01X 109.5 . . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_Compound_trans_4b
_database_code_depnum_ccdc_archive 'CCDC 2328061'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H76 B2 N8 Ni, C6H6'
_chemical_formula_sum            'C64 H82 B2 N8 Ni'
_chemical_formula_weight         1043.70

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   12.05340(10)
_cell_length_b                   16.85110(10)
_cell_length_c                   15.24350(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.4100(10)
_cell_angle_gamma                90
_cell_volume                     3082.36(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41143
_cell_measurement_theta_min      2.9530
_cell_measurement_theta_max      77.2220

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.781
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            62601
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.920
_diffrn_reflns_theta_max         77.654
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6511
_reflns_number_gt                5988
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+1.0834P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6511
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.63253(9) 0.50806(6) 0.43558(7) 0.0139(2) Uani 1 1 d . . . . .
N2_1 N 0.67370(7) 0.57437(5) 0.39997(6) 0.01509(18) Uani 1 1 d . . . . .
C3_1 C 0.77945(9) 0.56038(7) 0.37390(8) 0.0192(2) Uani 1 1 d . . . . .
H3_1 H 0.825451 0.597783 0.347954 0.023 Uiso 1 1 calc R U . . .
C4_1 C 0.80439(9) 0.48418(7) 0.39224(8) 0.0192(2) Uani 1 1 d . . . . .
H4_1 H 0.871160 0.457281 0.381816 0.023 Uiso 1 1 calc R U . . .
N5_1 N 0.71321(7) 0.45233(5) 0.42951(6) 0.01535(18) Uani 1 1 d . . . . .
C6_1 C 0.61382(9) 0.64791(6) 0.37958(7) 0.0166(2) Uani 1 1 d . . . . .
C7_1 C 0.62815(9) 0.71125(7) 0.43912(7) 0.0185(2) Uani 1 1 d . . . . .
C8_1 C 0.56825(10) 0.78059(7) 0.41731(8) 0.0235(2) Uani 1 1 d . . . . .
H8_1 H 0.573474 0.824080 0.457148 0.028 Uiso 1 1 calc R U . . .
C9_1 C 0.50151(10) 0.78701(7) 0.33873(9) 0.0256(3) Uani 1 1 d . . . . .
H9_1 H 0.460177 0.834258 0.325805 0.031 Uiso 1 1 calc R U . . .
C10_1 C 0.49443(10) 0.72509(7) 0.27874(8) 0.0238(2) Uani 1 1 d . . . . .
H10_1 H 0.450668 0.731227 0.223995 0.029 Uiso 1 1 calc R U . . .
C11_1 C 0.55072(9) 0.65372(7) 0.29755(8) 0.0192(2) Uani 1 1 d . . . . .
C12_1 C 0.55118(10) 0.58882(8) 0.22790(8) 0.0241(2) Uani 1 1 d . . . . .
H12_1 H 0.570125 0.537514 0.258713 0.029 Uiso 1 1 calc R U . . .
C13_1 C 0.44045(11) 0.57811(9) 0.17208(9) 0.0305(3) Uani 1 1 d . . . . .
H13A_1 H 0.423851 0.625880 0.136591 0.046 Uiso 1 1 calc R U . . .
H13B_1 H 0.381065 0.569299 0.210700 0.046 Uiso 1 1 calc R U . . .
H13C_1 H 0.445258 0.532256 0.133077 0.046 Uiso 1 1 calc R U . . .
C14_1 C 0.64220(13) 0.60651(12) 0.16664(11) 0.0465(4) Uani 1 1 d . . . . .
H14A_1 H 0.645853 0.562968 0.124386 0.070 Uiso 1 1 calc R U . . .
H14B_1 H 0.714273 0.611750 0.201686 0.070 Uiso 1 1 calc R U . . .
H14C_1 H 0.624567 0.656096 0.134734 0.070 Uiso 1 1 calc R U . . .
C15_1 C 0.71289(10) 0.70886(7) 0.51933(8) 0.0206(2) Uani 1 1 d . . . . .
H15_1 H 0.726071 0.652047 0.536160 0.025 Uiso 1 1 calc R U . . .
C16_1 C 0.82393(10) 0.74436(8) 0.49634(9) 0.0277(3) Uani 1 1 d . . . . .
H16A_1 H 0.847724 0.717559 0.444216 0.042 Uiso 1 1 calc R U . . .
H16B_1 H 0.880648 0.737022 0.546105 0.042 Uiso 1 1 calc R U . . .
H16C_1 H 0.814251 0.801147 0.484017 0.042 Uiso 1 1 calc R U . . .
C17_1 C 0.67385(12) 0.75247(8) 0.59875(9) 0.0301(3) Uani 1 1 d . . . . .
H17A_1 H 0.668096 0.809382 0.585884 0.045 Uiso 1 1 calc R U . . .
H17B_1 H 0.727636 0.743904 0.650202 0.045 Uiso 1 1 calc R U . . .
H17C_1 H 0.600775 0.732099 0.611105 0.045 Uiso 1 1 calc R U . . .
C18_1 C 0.70047(9) 0.36784(6) 0.44417(8) 0.0178(2) Uani 1 1 d . . . . .
C19_1 C 0.65289(9) 0.32214(7) 0.37320(8) 0.0213(2) Uani 1 1 d . . . . .
C20_1 C 0.63847(11) 0.24142(7) 0.38874(9) 0.0278(3) Uani 1 1 d . . . . .
H20_1 H 0.604736 0.208798 0.342888 0.033 Uiso 1 1 calc R U . . .
C21_1 C 0.67239(12) 0.20802(7) 0.46970(10) 0.0315(3) Uani 1 1 d . . . . .
H21_1 H 0.659278 0.153288 0.479539 0.038 Uiso 1 1 calc R U . . .
C22_1 C 0.72518(11) 0.25365(7) 0.53635(9) 0.0274(3) Uani 1 1 d . . . . .
H22_1 H 0.750820 0.229356 0.590755 0.033 Uiso 1 1 calc R U . . .
C23_1 C 0.74153(9) 0.33501(7) 0.52510(8) 0.0207(2) Uani 1 1 d . . . . .
C24_1 C 0.62999(10) 0.35659(7) 0.28118(8) 0.0251(3) Uani 1 1 d . . . . .
H24_1 H 0.616778 0.414845 0.287107 0.030 Uiso 1 1 calc R U . . .
C25_1 C 0.73418(12) 0.34546(9) 0.23113(9) 0.0344(3) Uani 1 1 d . . . . .
H25A_1 H 0.746965 0.288715 0.222242 0.052 Uiso 1 1 calc R U . . .
H25B_1 H 0.799056 0.368547 0.265522 0.052 Uiso 1 1 calc R U . . .
H25C_1 H 0.722764 0.372039 0.173811 0.052 Uiso 1 1 calc R U . . .
C26_1 C 0.52878(11) 0.32098(9) 0.22742(9) 0.0339(3) Uani 1 1 d . . . . .
H26A_1 H 0.515864 0.349078 0.171097 0.051 Uiso 1 1 calc R U . . .
H26B_1 H 0.463064 0.326336 0.260232 0.051 Uiso 1 1 calc R U . . .
H26C_1 H 0.542459 0.264687 0.216442 0.051 Uiso 1 1 calc R U . . .
C27_1 C 0.80878(10) 0.38349(7) 0.59502(8) 0.0223(2) Uani 1 1 d . . . . .
H27_1 H 0.784641 0.440119 0.588393 0.027 Uiso 1 1 calc R U . . .
C28_1 C 0.93323(10) 0.37897(9) 0.58112(9) 0.0325(3) Uani 1 1 d . . . . .
H28A_1 H 0.944607 0.398353 0.522019 0.049 Uiso 1 1 calc R U . . .
H28B_1 H 0.958536 0.323800 0.587161 0.049 Uiso 1 1 calc R U . . .
H28C_1 H 0.975925 0.411861 0.625304 0.049 Uiso 1 1 calc R U . . .
C29_1 C 0.79199(11) 0.35683(9) 0.68872(9) 0.0313(3) Uani 1 1 d . . . . .
H29A_1 H 0.712108 0.354889 0.695979 0.047 Uiso 1 1 calc R U . . .
H29B_1 H 0.828578 0.394529 0.731031 0.047 Uiso 1 1 calc R U . . .
H29C_1 H 0.824507 0.303986 0.699216 0.047 Uiso 1 1 calc R U . . .
B1_2 B 0.75157(11) 0.57552(9) 0.72800(9) 0.0243(3) Uani 1 1 d . . . . .
H2_2 H 0.7336(14) 0.6354(10) 0.7547(11) 0.038(4) Uiso 1 1 d . . . . .
H1_2 H 0.7601(14) 0.5296(11) 0.7773(11) 0.038(4) Uiso 1 1 d . . . . .
C2_2 C 0.86412(10) 0.58087(8) 0.68167(8) 0.0245(3) Uani 1 1 d . . . . .
N3_2 N 0.94732(9) 0.58524(8) 0.65084(8) 0.0347(3) Uani 1 1 d . . . . .
C4_2 C 0.65433(9) 0.55027(7) 0.65492(7) 0.0187(2) Uani 1 1 d . . . . .
N5_2 N 0.58869(7) 0.53116(6) 0.59952(6) 0.01691(19) Uani 1 1 d . . . . .
C1_3 C 0.3917(2) 1.01065(10) 0.46276(16) 0.0676(7) Uani 1 1 d . . . . .
H1_3 H 0.317211 1.017815 0.437553 0.081 Uiso 1 1 calc R U . . .
C2_3 C 0.4768(2) 1.00419(10) 0.40967(15) 0.0643(7) Uani 1 1 d . . . . .
H2_3 H 0.461325 1.007189 0.347495 0.077 Uiso 1 1 calc R U . . .
C3_3 C 0.5851(2) 0.99334(11) 0.44599(18) 0.0727(7) Uani 1 1 d . . . . .
H3_3 H 0.643694 0.988591 0.408811 0.087 Uiso 1 1 calc R U . . .
Ni1_4 Ni 0.500000 0.500000 0.500000 0.01253(8) Uani 1 2 d S . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 N2_1 1.3565(14) . ?
C1_1 N5_1 1.3614(13) . ?
C1_1 Ni1_4 1.9572(10) . ?
N2_1 C3_1 1.3905(13) . ?
N2_1 C6_1 1.4529(14) . ?
C3_1 C4_1 1.3422(16) . ?
C3_1 H3_1 0.9500 . ?
C4_1 N5_1 1.3916(14) . ?
C4_1 H4_1 0.9500 . ?
N5_1 C18_1 1.4515(14) . ?
C6_1 C7_1 1.4012(16) . ?
C6_1 C11_1 1.4045(16) . ?
C7_1 C8_1 1.3970(16) . ?
C7_1 C15_1 1.5180(16) . ?
C8_1 C9_1 1.3827(18) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.3847(19) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.3972(16) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.5245(17) . ?
C12_1 C13_1 1.5244(17) . ?
C12_1 C14_1 1.5355(19) . ?
C12_1 H12_1 1.0000 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 C17_1 1.5279(16) . ?
C15_1 C16_1 1.5364(16) . ?
C15_1 H15_1 1.0000 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C18_1 C23_1 1.3992(17) . ?
C18_1 C19_1 1.4054(17) . ?
C19_1 C20_1 1.3943(17) . ?
C19_1 C24_1 1.5192(18) . ?
C20_1 C21_1 1.383(2) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.381(2) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.3980(17) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C27_1 1.5159(17) . ?
C24_1 C26_1 1.5267(18) . ?
C24_1 C25_1 1.5411(17) . ?
C24_1 H24_1 1.0000 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 C29_1 1.5288(17) . ?
C27_1 C28_1 1.5365(16) . ?
C27_1 H27_1 1.0000 . ?
C28_1 H28A_1 0.9800 . ?
C28_1 H28B_1 0.9800 . ?
C28_1 H28C_1 0.9800 . ?
C29_1 H29A_1 0.9800 . ?
C29_1 H29B_1 0.9800 . ?
C29_1 H29C_1 0.9800 . ?
B1_2 C2_2 1.5900(18) . ?
B1_2 C4_2 1.5967(17) . ?
B1_2 H2_2 1.117(17) . ?
B1_2 H1_2 1.076(18) . ?
C2_2 N3_2 1.1492(17) . ?
C4_2 N5_2 1.1475(15) . ?
N5_2 Ni1_4 1.8477(9) . ?
C1_3 C2_3 1.370(4) . ?
C1_3 C3_3 1.395(3) 3_676 ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.380(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 H3_3 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
N2_1 C1_1 N5_1 104.51(9) . . ?
N2_1 C1_1 Ni1_4 127.20(8) . . ?
N5_1 C1_1 Ni1_4 127.47(8) . . ?
C1_1 N2_1 C3_1 110.76(9) . . ?
C1_1 N2_1 C6_1 126.52(9) . . ?
C3_1 N2_1 C6_1 122.26(9) . . ?
C4_1 C3_1 N2_1 107.22(10) . . ?
C4_1 C3_1 H3_1 126.4 . . ?
N2_1 C3_1 H3_1 126.4 . . ?
C3_1 C4_1 N5_1 106.50(9) . . ?
C3_1 C4_1 H4_1 126.7 . . ?
N5_1 C4_1 H4_1 126.7 . . ?
C1_1 N5_1 C4_1 111.00(9) . . ?
C1_1 N5_1 C18_1 125.42(9) . . ?
C4_1 N5_1 C18_1 122.71(9) . . ?
C7_1 C6_1 C11_1 123.15(10) . . ?
C7_1 C6_1 N2_1 118.87(10) . . ?
C11_1 C6_1 N2_1 117.80(10) . . ?
C8_1 C7_1 C6_1 116.98(11) . . ?
C8_1 C7_1 C15_1 120.48(10) . . ?
C6_1 C7_1 C15_1 122.27(10) . . ?
C9_1 C8_1 C7_1 121.13(11) . . ?
C9_1 C8_1 H8_1 119.4 . . ?
C7_1 C8_1 H8_1 119.4 . . ?
C8_1 C9_1 C10_1 120.51(11) . . ?
C8_1 C9_1 H9_1 119.7 . . ?
C10_1 C9_1 H9_1 119.7 . . ?
C9_1 C10_1 C11_1 120.97(11) . . ?
C9_1 C10_1 H10_1 119.5 . . ?
C11_1 C10_1 H10_1 119.5 . . ?
C10_1 C11_1 C6_1 117.03(11) . . ?
C10_1 C11_1 C12_1 120.54(11) . . ?
C6_1 C11_1 C12_1 122.19(10) . . ?
C13_1 C12_1 C11_1 114.40(10) . . ?
C13_1 C12_1 C14_1 108.76(11) . . ?
C11_1 C12_1 C14_1 109.52(11) . . ?
C13_1 C12_1 H12_1 108.0 . . ?
C11_1 C12_1 H12_1 108.0 . . ?
C14_1 C12_1 H12_1 108.0 . . ?
C12_1 C13_1 H13A_1 109.5 . . ?
C12_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C12_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C12_1 C14_1 H14A_1 109.5 . . ?
C12_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C12_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C7_1 C15_1 C17_1 113.04(10) . . ?
C7_1 C15_1 C16_1 109.90(10) . . ?
C17_1 C15_1 C16_1 109.48(10) . . ?
C7_1 C15_1 H15_1 108.1 . . ?
C17_1 C15_1 H15_1 108.1 . . ?
C16_1 C15_1 H15_1 108.1 . . ?
C15_1 C16_1 H16A_1 109.5 . . ?
C15_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C15_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C15_1 C17_1 H17A_1 109.5 . . ?
C15_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C15_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C23_1 C18_1 C19_1 123.14(11) . . ?
C23_1 C18_1 N5_1 119.33(10) . . ?
C19_1 C18_1 N5_1 117.41(10) . . ?
C20_1 C19_1 C18_1 116.88(11) . . ?
C20_1 C19_1 C24_1 120.99(11) . . ?
C18_1 C19_1 C24_1 121.79(10) . . ?
C21_1 C20_1 C19_1 121.17(12) . . ?
C21_1 C20_1 H20_1 119.4 . . ?
C19_1 C20_1 H20_1 119.4 . . ?
C22_1 C21_1 C20_1 120.46(12) . . ?
C22_1 C21_1 H21_1 119.8 . . ?
C20_1 C21_1 H21_1 119.8 . . ?
C21_1 C22_1 C23_1 121.09(12) . . ?
C21_1 C22_1 H22_1 119.5 . . ?
C23_1 C22_1 H22_1 119.5 . . ?
C22_1 C23_1 C18_1 116.99(11) . . ?
C22_1 C23_1 C27_1 120.96(11) . . ?
C18_1 C23_1 C27_1 121.88(10) . . ?
C19_1 C24_1 C26_1 114.32(11) . . ?
C19_1 C24_1 C25_1 108.96(11) . . ?
C26_1 C24_1 C25_1 109.49(10) . . ?
C19_1 C24_1 H24_1 108.0 . . ?
C26_1 C24_1 H24_1 108.0 . . ?
C25_1 C24_1 H24_1 108.0 . . ?
C24_1 C25_1 H25A_1 109.5 . . ?
C24_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
C24_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C24_1 C26_1 H26A_1 109.5 . . ?
C24_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C24_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C23_1 C27_1 C29_1 112.92(10) . . ?
C23_1 C27_1 C28_1 109.91(10) . . ?
C29_1 C27_1 C28_1 109.35(10) . . ?
C23_1 C27_1 H27_1 108.2 . . ?
C29_1 C27_1 H27_1 108.2 . . ?
C28_1 C27_1 H27_1 108.2 . . ?
C27_1 C28_1 H28A_1 109.5 . . ?
C27_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
C27_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
C27_1 C29_1 H29A_1 109.5 . . ?
C27_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
C27_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
C2_2 B1_2 C4_2 107.83(10) . . ?
C2_2 B1_2 H2_2 108.3(9) . . ?
C4_2 B1_2 H2_2 109.9(9) . . ?
C2_2 B1_2 H1_2 108.7(9) . . ?
C4_2 B1_2 H1_2 108.1(9) . . ?
H2_2 B1_2 H1_2 113.8(13) . . ?
N3_2 C2_2 B1_2 177.75(13) . . ?
N5_2 C4_2 B1_2 176.39(12) . . ?
C4_2 N5_2 Ni1_4 171.63(9) . . ?
C2_3 C1_3 C3_3 119.6(2) . 3_676 ?
C2_3 C1_3 H1_3 120.2 . . ?
C3_3 C1_3 H1_3 120.2 3_676 . ?
C1_3 C2_3 C3_3 120.4(2) . . ?
C1_3 C2_3 H2_3 119.8 . . ?
C3_3 C2_3 H2_3 119.8 . . ?
C2_3 C3_3 C1_3 120.0(3) . 3_676 ?
C2_3 C3_3 H3_3 120.0 . . ?
C1_3 C3_3 H3_3 120.0 3_676 . ?
N5_2 Ni1_4 N5_2 180.00(5) . 3_666 ?
N5_2 Ni1_4 C1_1 92.53(4) . 3_666 ?
N5_2 Ni1_4 C1_1 87.47(4) 3_666 3_666 ?
N5_2 Ni1_4 C1_1 87.47(4) . . ?
N5_2 Ni1_4 C1_1 92.53(4) 3_666 . ?
C1_1 Ni1_4 C1_1 180.0 3_666 . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_Compound_cis_13b
_database_code_depnum_ccdc_archive 'CCDC 2328066'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H28 B2 N8 Ni, C H2 Cl2'
_chemical_formula_sum            'C19 H30 B2 Cl2 N8 Ni'
_chemical_formula_weight         521.74

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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.4717(2)
_cell_length_b                   14.7360(2)
_cell_length_c                   17.6069(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.022(2)
_cell_angle_gamma                90
_cell_volume                     2611.40(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18149
_cell_measurement_theta_min      5.2550
_cell_measurement_theta_max      76.9620

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.130
_shelx_estimated_absorpt_T_min   0.474
_shelx_estimated_absorpt_T_max   0.573
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            24108
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         5.227
_diffrn_reflns_theta_max         76.763
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2727
_reflns_number_gt                2618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
'One dcm molecule cocrystalized disordered lying on an inversion centre. It was therefore refined as a ghost as Part -2 and adjusted with similarity and rigid body restraints (SIMU, RIGU).'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+8.3224P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00038(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2727
_refine_ls_number_parameters     166
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1497
_refine_ls_wR_factor_gt          0.1490
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.5795(2) 0.72484(16) 0.32239(14) 0.0189(5) Uani 1 1 d . . . . .
N2_1 N 0.55230(19) 0.74521(14) 0.39087(11) 0.0195(4) Uani 1 1 d . . . . .
C3_1 C 0.6274(2) 0.81991(17) 0.42720(14) 0.0214(5) Uani 1 1 d . . . . .
C4_1 C 0.7030(2) 0.84466(17) 0.37969(14) 0.0212(5) Uani 1 1 d . . . . .
N5_1 N 0.67239(19) 0.78502(13) 0.31588(11) 0.0186(4) Uani 1 1 d . . . . .
C6_1 C 0.4624(3) 0.69453(18) 0.42536(14) 0.0249(5) Uani 1 1 d . . . . .
H00G_1 H 0.391209 0.734675 0.431375 0.037 Uiso 1 1 calc R U . . .
H00H_1 H 0.511764 0.671094 0.477249 0.037 Uiso 1 1 calc R U . . .
H00I_1 H 0.423802 0.643762 0.390631 0.037 Uiso 1 1 calc R U . . .
C7_1 C 0.6174(3) 0.8576(2) 0.50412(15) 0.0281(6) Uani 1 1 d . . . . .
H00J_1 H 0.671503 0.912747 0.516758 0.042 Uiso 1 1 calc R U . . .
H00K_1 H 0.649620 0.812569 0.545957 0.042 Uiso 1 1 calc R U . . .
H00L_1 H 0.524488 0.872359 0.500106 0.042 Uiso 1 1 calc R U . . .
C8_1 C 0.8005(3) 0.91994(18) 0.38577(16) 0.0273(6) Uani 1 1 d . . . . .
H8_1 H 0.887608 0.894643 0.387112 0.041 Uiso 1 1 calc R U . . .
H00E_1 H 0.807282 0.954530 0.434265 0.041 Uiso 1 1 calc R U . . .
H00F_1 H 0.770554 0.960103 0.339925 0.041 Uiso 1 1 calc R U . . .
C9_1 C 0.7386(3) 0.78593(18) 0.25301(15) 0.0240(5) Uani 1 1 d . . . . .
H00A_1 H 0.717417 0.730013 0.221950 0.036 Uiso 1 1 calc R U . . .
H00B_1 H 0.834946 0.790000 0.276271 0.036 Uiso 1 1 calc R U . . .
H9_1 H 0.708034 0.838402 0.218600 0.036 Uiso 1 1 calc R U . . .
Ni1_2 Ni 0.500000 0.63241(4) 0.250000 0.0177(2) Uani 1 2 d S T P . .
N1_3 N 0.4187(2) 0.54167(15) 0.17693(13) 0.0233(4) Uani 1 1 d . . . . .
C2_3 C 0.3697(2) 0.48471(17) 0.13449(15) 0.0222(5) Uani 1 1 d . . . . .
B3_3 B 0.2995(3) 0.40693(19) 0.07514(17) 0.0251(6) Uani 1 1 d . . . . .
H1_3 H 0.305(3) 0.422(2) 0.012(2) 0.038 Uiso 1 1 d . U . . .
H1A_3 H 0.195(4) 0.404(3) 0.076(2) 0.038 Uiso 1 1 d . U . . .
C4_3 C 0.3692(3) 0.31281(17) 0.10387(14) 0.0231(5) Uani 1 1 d . . . . .
N5_3 N 0.4185(3) 0.24460(17) 0.12334(15) 0.0345(6) Uani 1 1 d . . . . .
C1_411 C 0.5204(6) 0.0811(3) 0.2614(4) 0.0304(12) Uiso 0.5 1 d . U P A -2
H1A_411 H 0.451916 0.124014 0.231737 0.037 Uiso 0.5 1 calc R U P A -2
H1B_411 H 0.584636 0.116612 0.302428 0.037 Uiso 0.5 1 calc R U P A -2
Cl1_411 Cl 0.6023(3) 0.0399(2) 0.19787(17) 0.0685(8) Uani 0.5 1 d . U P A -2
Cl2_411 Cl 0.4443(2) 0.00524(14) 0.30831(13) 0.0379(5) Uani 0.5 1 d . U P A -2


_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
C1_1 N5_1 1.344(3) . ?
C1_1 N2_1 1.347(3) . ?
C1_1 Ni1_2 1.894(2) . ?
N2_1 C3_1 1.400(3) . ?
N2_1 C6_1 1.459(3) . ?
C3_1 C4_1 1.351(4) . ?
C3_1 C7_1 1.494(3) . ?
C4_1 N5_1 1.392(3) . ?
C4_1 C8_1 1.491(3) . ?
N5_1 C9_1 1.460(3) . ?
C6_1 H00G_1 0.9800 . ?
C6_1 H00H_1 0.9800 . ?
C6_1 H00I_1 0.9800 . ?
C7_1 H00J_1 0.9800 . ?
C7_1 H00K_1 0.9800 . ?
C7_1 H00L_1 0.9800 . ?
C8_1 H8_1 0.9800 . ?
C8_1 H00E_1 0.9800 . ?
C8_1 H00F_1 0.9800 . ?
C9_1 H00A_1 0.9800 . ?
C9_1 H00B_1 0.9800 . ?
C9_1 H9_1 0.9800 . ?
Ni1_2 N1_3 1.888(2) . ?
Ni1_2 N1_3 1.888(2) 2_655 ?
N1_3 C2_3 1.146(3) . ?
C2_3 B3_3 1.588(4) . ?
B3_3 C4_3 1.584(4) . ?
B3_3 H1_3 1.15(4) . ?
B3_3 H1A_3 1.10(4) . ?
C4_3 N5_3 1.138(4) . ?
C1_411 Cl1_411 1.698(7) . ?
C1_411 Cl2_411 1.712(7) . ?
C1_411 H1A_411 0.9900 . ?
C1_411 H1B_411 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5_1 C1_1 N2_1 105.4(2) . . ?
N5_1 C1_1 Ni1_2 127.66(17) . . ?
N2_1 C1_1 Ni1_2 126.90(18) . . ?
C1_1 N2_1 C3_1 110.7(2) . . ?
C1_1 N2_1 C6_1 125.3(2) . . ?
C3_1 N2_1 C6_1 123.9(2) . . ?
C4_1 C3_1 N2_1 106.3(2) . . ?
C4_1 C3_1 C7_1 131.3(2) . . ?
N2_1 C3_1 C7_1 122.4(2) . . ?
C3_1 C4_1 N5_1 106.6(2) . . ?
C3_1 C4_1 C8_1 131.5(2) . . ?
N5_1 C4_1 C8_1 121.9(2) . . ?
C1_1 N5_1 C4_1 111.0(2) . . ?
C1_1 N5_1 C9_1 125.3(2) . . ?
C4_1 N5_1 C9_1 123.7(2) . . ?
N2_1 C6_1 H00G_1 109.5 . . ?
N2_1 C6_1 H00H_1 109.5 . . ?
H00G_1 C6_1 H00H_1 109.5 . . ?
N2_1 C6_1 H00I_1 109.5 . . ?
H00G_1 C6_1 H00I_1 109.5 . . ?
H00H_1 C6_1 H00I_1 109.5 . . ?
C3_1 C7_1 H00J_1 109.5 . . ?
C3_1 C7_1 H00K_1 109.5 . . ?
H00J_1 C7_1 H00K_1 109.5 . . ?
C3_1 C7_1 H00L_1 109.5 . . ?
H00J_1 C7_1 H00L_1 109.5 . . ?
H00K_1 C7_1 H00L_1 109.5 . . ?
C4_1 C8_1 H8_1 109.5 . . ?
C4_1 C8_1 H00E_1 109.5 . . ?
H8_1 C8_1 H00E_1 109.5 . . ?
C4_1 C8_1 H00F_1 109.5 . . ?
H8_1 C8_1 H00F_1 109.5 . . ?
H00E_1 C8_1 H00F_1 109.5 . . ?
N5_1 C9_1 H00A_1 109.5 . . ?
N5_1 C9_1 H00B_1 109.5 . . ?
H00A_1 C9_1 H00B_1 109.5 . . ?
N5_1 C9_1 H9_1 109.5 . . ?
H00A_1 C9_1 H9_1 109.5 . . ?
H00B_1 C9_1 H9_1 109.5 . . ?
N1_3 Ni1_2 N1_3 89.81(13) . 2_655 ?
N1_3 Ni1_2 C1_1 179.05(9) . . ?
N1_3 Ni1_2 C1_1 91.09(10) 2_655 . ?
N1_3 Ni1_2 C1_1 91.09(10) . 2_655 ?
N1_3 Ni1_2 C1_1 179.05(10) 2_655 2_655 ?
C1_1 Ni1_2 C1_1 88.02(14) . 2_655 ?
C2_3 N1_3 Ni1_2 177.8(2) . . ?
N1_3 C2_3 B3_3 178.9(3) . . ?
C4_3 B3_3 C2_3 109.4(2) . . ?
C4_3 B3_3 H1_3 109.7(18) . . ?
C2_3 B3_3 H1_3 111.1(18) . . ?
C4_3 B3_3 H1A_3 109.6(19) . . ?
C2_3 B3_3 H1A_3 107.3(19) . . ?
H1_3 B3_3 H1A_3 110(3) . . ?
N5_3 C4_3 B3_3 178.9(3) . . ?
Cl1_411 C1_411 Cl2_411 118.1(3) . . ?
Cl1_411 C1_411 H1A_411 107.8 . . ?
Cl2_411 C1_411 H1A_411 107.8 . . ?
Cl1_411 C1_411 H1B_411 107.8 . . ?
Cl2_411 C1_411 H1B_411 107.8 . . ?
H1A_411 C1_411 H1B_411 107.1 . . ?

_refine_diff_density_max         0.962
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_Compound_cis_10c
_database_code_depnum_ccdc_archive 'CCDC 2328063'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '	C17 H25 B Br N7 Ni, 2(C6 H6)'
_chemical_formula_sum            'C29 H37 B Br N7 Ni'
_chemical_formula_weight         633.06

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'
O O 0.0492 0.0322 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   16.8608(3)
_cell_length_b                   9.8305(2)
_cell_length_c                   19.1245(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.488(2)
_cell_angle_gamma                90
_cell_volume                     3106.38(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14078
_cell_measurement_theta_min      2.7160
_cell_measurement_theta_max      75.2290

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.632
_exptl_absorpt_correction_T_min  0.44099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            30441
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.674
_diffrn_reflns_theta_max         77.335
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6418
_reflns_number_gt                5473
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
'The crystal structure contained 2-fold disordered co-crystallized benzene. The disordered molecules were refined using similarity, rigid body and same distance/angle restraints (SIMU, RIGU, SAME).'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²+3.1519P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6418
_refine_ls_number_parameters     418
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.18478(18) 0.6044(3) 0.53527(16) 0.0245(6) Uani 1 1 d . . . . .
N2_1 N 0.14204(15) 0.6876(3) 0.48589(14) 0.0237(5) Uani 1 1 d . . . . .
C3_1 C 0.12825(19) 0.8118(3) 0.51575(19) 0.0279(7) Uani 1 1 d . . . . .
C4_1 C 0.1617(2) 0.8042(3) 0.58531(19) 0.0281(7) Uani 1 1 d . . . . .
N5_1 N 0.19637(17) 0.6752(3) 0.59666(15) 0.0280(6) Uani 1 1 d . . . . .
C6_1 C 0.1070(2) 0.6501(3) 0.41246(18) 0.0294(7) Uani 1 1 d . . . . .
H6A_1 H 0.132663 0.703393 0.379769 0.044 Uiso 1 1 calc R U . . .
H6B_1 H 0.048736 0.668598 0.402778 0.044 Uiso 1 1 calc R U . . .
H6C_1 H 0.116091 0.552971 0.405474 0.044 Uiso 1 1 calc R U . . .
C7_1 C 0.0836(2) 0.9238(4) 0.4712(2) 0.0372(8) Uani 1 1 d . . . . .
H7A_1 H 0.108636 0.940742 0.429974 0.056 Uiso 1 1 calc R U . . .
H7B_1 H 0.085866 1.006798 0.499884 0.056 Uiso 1 1 calc R U . . .
H7C_1 H 0.026957 0.896946 0.454563 0.056 Uiso 1 1 calc R U . . .
C8_1 C 0.1650(3) 0.9043(4) 0.6446(2) 0.0417(9) Uani 1 1 d . . . . .
H8A_1 H 0.142295 0.991329 0.625090 0.063 Uiso 1 1 calc R U . . .
H8B_1 H 0.221378 0.917505 0.668877 0.063 Uiso 1 1 calc R U . . .
H8C_1 H 0.133509 0.869775 0.678690 0.063 Uiso 1 1 calc R U . . .
C9_1 C 0.2353(2) 0.6250(4) 0.66644(18) 0.0361(8) Uani 1 1 d . . . . .
H9A_1 H 0.248262 0.528372 0.662958 0.054 Uiso 1 1 calc R U . . .
H9B_1 H 0.198639 0.636358 0.699886 0.054 Uiso 1 1 calc R U . . .
H9C_1 H 0.285165 0.676344 0.683594 0.054 Uiso 1 1 calc R U . . .
C1_2 C 0.30610(18) 0.5143(3) 0.48073(17) 0.0247(6) Uani 1 1 d . . . . .
N2_2 N 0.30892(16) 0.5378(3) 0.41256(14) 0.0264(5) Uani 1 1 d . . . . .
C3_2 C 0.3787(2) 0.6115(3) 0.4073(2) 0.0331(7) Uani 1 1 d . . . . .
C4_2 C 0.4201(2) 0.6306(3) 0.4749(2) 0.0314(7) Uani 1 1 d . . . . .
N5_2 N 0.37487(16) 0.5679(3) 0.51956(15) 0.0272(6) Uani 1 1 d . . . . .
C6_2 C 0.2522(2) 0.4862(4) 0.35050(18) 0.0360(8) Uani 1 1 d . . . . .
H6A_2 H 0.225066 0.562777 0.322759 0.054 Uiso 1 1 calc R U . . .
H6B_2 H 0.211817 0.428485 0.366326 0.054 Uiso 1 1 calc R U . . .
H6C_2 H 0.281710 0.432805 0.320711 0.054 Uiso 1 1 calc R U . . .
C7_2 C 0.3953(3) 0.6564(4) 0.3373(2) 0.0452(10) Uani 1 1 d . . . . .
H7A_2 H 0.397983 0.576773 0.307041 0.068 Uiso 1 1 calc R U . . .
H7B_2 H 0.447030 0.705133 0.344862 0.068 Uiso 1 1 calc R U . . .
H7C_2 H 0.351850 0.716925 0.313892 0.068 Uiso 1 1 calc R U . . .
C8_2 C 0.4975(2) 0.7036(4) 0.5027(3) 0.0420(9) Uani 1 1 d . . . . .
H8A_2 H 0.518945 0.740569 0.462619 0.063 Uiso 1 1 calc R U . . .
H8B_2 H 0.536809 0.640094 0.529761 0.063 Uiso 1 1 calc R U . . .
H8C_2 H 0.487599 0.778085 0.533907 0.063 Uiso 1 1 calc R U . . .
C9_2 C 0.4020(2) 0.5513(4) 0.59557(19) 0.0336(7) Uani 1 1 d . . . . .
H9A_2 H 0.370570 0.479204 0.612677 0.050 Uiso 1 1 calc R U . . .
H9B_2 H 0.394480 0.636859 0.619746 0.050 Uiso 1 1 calc R U . . .
H9C_2 H 0.459510 0.526691 0.605891 0.050 Uiso 1 1 calc R U . . .
N1_3 N 0.26245(16) 0.2551(3) 0.49816(14) 0.0267(5) Uani 1 1 d . . . . .
C2_3 C 0.28933(19) 0.1532(3) 0.48669(18) 0.0281(7) Uani 1 1 d . . . . .
B3_3 B 0.3305(2) 0.0108(4) 0.4744(2) 0.0312(8) Uani 1 1 d . . . . .
C4_3 C 0.2763(2) -0.0699(3) 0.4102(2) 0.0324(7) Uani 1 1 d . . . . .
N5_3 N 0.2401(2) -0.1258(3) 0.36172(18) 0.0419(7) Uani 1 1 d . . . . .
C6_3 C 0.3441(2) -0.0716(3) 0.5474(2) 0.0335(8) Uani 1 1 d . . . . .
N7_3 N 0.3566(2) -0.1263(3) 0.60122(19) 0.0418(7) Uani 1 1 d . . . . .
H8_3 H 0.387(3) 0.033(5) 0.460(3) 0.063 Uiso 1 1 d . U . . .
Br2_4 Br 0.11932(2) 0.32979(3) 0.56720(2) 0.02859(12) Uani 1 1 d . . . . .
Ni1_4 Ni 0.22252(3) 0.42821(5) 0.51810(3) 0.02219(15) Uani 1 1 d . . . . .
C1_5 C 0.0048(2) 0.3484(4) 0.3667(2) 0.0357(7) Uani 1 1 d D U . . .
H1_5 H -0.016840 0.369362 0.407597 0.043 Uiso 1 1 calc R U . . .
C2_5 C -0.0216(2) 0.4180(4) 0.3039(2) 0.0400(7) Uani 1 1 d D U . . .
H2_5 H -0.061929 0.486305 0.301345 0.048 Uiso 1 1 calc R U . . .
C3_5 C 0.0104(3) 0.3888(4) 0.2446(2) 0.0437(8) Uani 1 1 d D U . . .
H3_5 H -0.007668 0.437394 0.201454 0.052 Uiso 1 1 calc R U . . .
C4_5 C 0.0686(3) 0.2891(4) 0.2479(2) 0.0436(8) Uani 1 1 d D U . . .
H4_5 H 0.090678 0.269166 0.207038 0.052 Uiso 1 1 calc R U . . .
C5_5 C 0.0949(2) 0.2180(4) 0.3108(2) 0.0405(7) Uani 1 1 d D U . . .
H5_5 H 0.134777 0.148997 0.313155 0.049 Uiso 1 1 calc R U . . .
C6_5 C 0.0630(2) 0.2478(4) 0.37012(19) 0.0364(7) Uani 1 1 d D U . . .
H6_5 H 0.080990 0.199323 0.413346 0.044 Uiso 1 1 calc R U . . .
C1_61 C 0.5623(6) 0.8170(9) 0.2710(7) 0.0401(19) Uani 0.500(13) 1 d D U P A 1
H1_61 H 0.525023 0.878744 0.285009 0.048 Uiso 0.500(13) 1 calc R U P A 1
C2_61 C 0.5360(5) 0.7185(12) 0.2198(6) 0.040(2) Uani 0.500(13) 1 d D U P A 1
H2_61 H 0.480177 0.711462 0.198687 0.047 Uiso 0.500(13) 1 calc R U P A 1
C3_61 C 0.5914(7) 0.6303(10) 0.1997(4) 0.0378(19) Uani 0.500(13) 1 d D U P A 1
H3_61 H 0.573310 0.561781 0.165201 0.045 Uiso 0.500(13) 1 calc R U P A 1
C4_61 C 0.6738(6) 0.6413(9) 0.2297(5) 0.0354(18) Uani 0.500(13) 1 d D U P A 1
H4_61 H 0.711786 0.583239 0.214072 0.043 Uiso 0.500(13) 1 calc R U P A 1
C5_61 C 0.6995(6) 0.7367(11) 0.2819(6) 0.036(2) Uani 0.500(13) 1 d D U P A 1
H5_61 H 0.755047 0.742288 0.304231 0.044 Uiso 0.500(13) 1 calc R U P A 1
C6_61 C 0.6440(7) 0.8239(10) 0.3014(6) 0.0384(19) Uani 0.500(13) 1 d D U P A 1
H6_61 H 0.662163 0.890852 0.336805 0.046 Uiso 0.500(13) 1 calc R U P A 1
C1_62 C 0.5901(7) 0.8458(10) 0.2944(5) 0.0369(19) Uani 0.500(13) 1 d D U P A 2
H1_62 H 0.572194 0.916203 0.321605 0.044 Uiso 0.500(13) 1 calc R U P A 2
C2_62 C 0.5353(5) 0.7831(13) 0.2413(5) 0.0377(19) Uani 0.500(13) 1 d D U P A 2
H2_62 H 0.480368 0.811439 0.231767 0.045 Uiso 0.500(13) 1 calc R U P A 2
C3_62 C 0.5596(7) 0.6793(12) 0.2018(5) 0.044(2) Uani 0.500(13) 1 d D U P A 2
H3_62 H 0.521514 0.635172 0.165561 0.052 Uiso 0.500(13) 1 calc R U P A 2
C4_62 C 0.6407(8) 0.6400(10) 0.2157(5) 0.044(2) Uani 0.500(13) 1 d D U P A 2
H4_62 H 0.658439 0.568453 0.189159 0.053 Uiso 0.500(13) 1 calc R U P A 2
C5_62 C 0.6950(7) 0.7061(12) 0.2685(6) 0.040(2) Uani 0.500(13) 1 d D U P A 2
H5_62 H 0.750479 0.680536 0.277133 0.048 Uiso 0.500(13) 1 calc R U P A 2
C6_62 C 0.6704(6) 0.8083(11) 0.3088(5) 0.0357(19) Uani 0.500(13) 1 d D U P A 2
H6_62 H 0.708011 0.851851 0.345594 0.043 Uiso 0.500(13) 1 calc R U P A 2


_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
C1_1 N2_1 1.345(4) . ?
C1_1 N5_1 1.345(4) . ?
C1_1 Ni1_4 1.896(3) . ?
N2_1 C3_1 1.387(4) . ?
N2_1 C6_1 1.458(4) . ?
C3_1 C4_1 1.339(5) . ?
C3_1 C7_1 1.500(5) . ?
C4_1 N5_1 1.396(4) . ?
C4_1 C8_1 1.494(5) . ?
N5_1 C9_1 1.451(4) . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C1_2 N2_2 1.334(4) . ?
C1_2 N5_2 1.353(4) . ?
C1_2 Ni1_4 1.901(3) . ?
N2_2 C3_2 1.402(4) . ?
N2_2 C6_2 1.459(4) . ?
C3_2 C4_2 1.355(5) . ?
C3_2 C7_2 1.489(5) . ?
C4_2 N5_2 1.396(4) . ?
C4_2 C8_2 1.491(5) . ?
N5_2 C9_2 1.444(4) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
N1_3 C2_3 1.139(4) . ?
N1_3 Ni1_4 1.896(3) . ?
C2_3 B3_3 1.600(5) . ?
B3_3 C4_3 1.589(6) . ?
B3_3 C6_3 1.592(6) . ?
B3_3 H8_3 1.07(5) . ?
C4_3 N5_3 1.144(5) . ?
C6_3 N7_3 1.142(5) . ?
Br2_4 Ni1_4 2.3444(6) . ?
C1_5 C2_5 1.377(5) . ?
C1_5 C6_5 1.385(5) . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.379(6) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.380(6) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.386(6) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.379(5) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_61 C2_61 1.385(12) . ?
C1_61 C6_61 1.386(12) . ?
C1_61 H1_61 0.9500 . ?
C2_61 C3_61 1.384(11) . ?
C2_61 H2_61 0.9500 . ?
C3_61 C4_61 1.396(10) . ?
C3_61 H3_61 0.9500 . ?
C4_61 C5_61 1.376(10) . ?
C4_61 H4_61 0.9500 . ?
C5_61 C6_61 1.374(11) . ?
C5_61 H5_61 0.9500 . ?
C6_61 H6_61 0.9500 . ?
C1_62 C2_62 1.375(11) . ?
C1_62 C6_62 1.378(10) . ?
C1_62 H1_62 0.9500 . ?
C2_62 C3_62 1.379(12) . ?
C2_62 H2_62 0.9500 . ?
C3_62 C4_62 1.395(12) . ?
C3_62 H3_62 0.9500 . ?
C4_62 C5_62 1.382(12) . ?
C4_62 H4_62 0.9500 . ?
C5_62 C6_62 1.380(11) . ?
C5_62 H5_62 0.9500 . ?
C6_62 H6_62 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
N2_1 C1_1 N5_1 105.2(3) . . ?
N2_1 C1_1 Ni1_4 125.8(2) . . ?
N5_1 C1_1 Ni1_4 128.9(2) . . ?
C1_1 N2_1 C3_1 110.9(3) . . ?
C1_1 N2_1 C6_1 125.4(3) . . ?
C3_1 N2_1 C6_1 123.4(3) . . ?
C4_1 C3_1 N2_1 106.7(3) . . ?
C4_1 C3_1 C7_1 132.0(3) . . ?
N2_1 C3_1 C7_1 121.2(3) . . ?
C3_1 C4_1 N5_1 106.6(3) . . ?
C3_1 C4_1 C8_1 131.5(3) . . ?
N5_1 C4_1 C8_1 122.0(3) . . ?
C1_1 N5_1 C4_1 110.6(3) . . ?
C1_1 N5_1 C9_1 125.9(3) . . ?
C4_1 N5_1 C9_1 123.4(3) . . ?
N2_1 C6_1 H6A_1 109.5 . . ?
N2_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
N2_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C3_1 C7_1 H7A_1 109.5 . . ?
C3_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C3_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C4_1 C8_1 H8A_1 109.5 . . ?
C4_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C4_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
N5_1 C9_1 H9A_1 109.5 . . ?
N5_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
N5_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
N2_2 C1_2 N5_2 106.0(3) . . ?
N2_2 C1_2 Ni1_4 128.2(2) . . ?
N5_2 C1_2 Ni1_4 125.8(2) . . ?
C1_2 N2_2 C3_2 110.7(3) . . ?
C1_2 N2_2 C6_2 126.1(3) . . ?
C3_2 N2_2 C6_2 123.0(3) . . ?
C4_2 C3_2 N2_2 106.5(3) . . ?
C4_2 C3_2 C7_2 131.6(4) . . ?
N2_2 C3_2 C7_2 121.9(3) . . ?
C3_2 C4_2 N5_2 106.3(3) . . ?
C3_2 C4_2 C8_2 130.9(4) . . ?
N5_2 C4_2 C8_2 122.8(3) . . ?
C1_2 N5_2 C4_2 110.5(3) . . ?
C1_2 N5_2 C9_2 125.0(3) . . ?
C4_2 N5_2 C9_2 124.2(3) . . ?
N2_2 C6_2 H6A_2 109.5 . . ?
N2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
N2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C3_2 C7_2 H7A_2 109.5 . . ?
C3_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C3_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
N5_2 C9_2 H9A_2 109.5 . . ?
N5_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
N5_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C2_3 N1_3 Ni1_4 177.4(3) . . ?
N1_3 C2_3 B3_3 177.0(4) . . ?
C4_3 B3_3 C6_3 112.6(3) . . ?
C4_3 B3_3 C2_3 110.6(3) . . ?
C6_3 B3_3 C2_3 107.9(3) . . ?
C4_3 B3_3 H8_3 108(3) . . ?
C6_3 B3_3 H8_3 110(3) . . ?
C2_3 B3_3 H8_3 108(3) . . ?
N5_3 C4_3 B3_3 176.3(4) . . ?
N7_3 C6_3 B3_3 176.7(4) . . ?
C1_1 Ni1_4 N1_3 177.68(13) . . ?
C1_1 Ni1_4 C1_2 87.59(13) . . ?
N1_3 Ni1_4 C1_2 90.25(12) . . ?
C1_1 Ni1_4 Br2_4 90.36(9) . . ?
N1_3 Ni1_4 Br2_4 91.82(8) . . ?
C1_2 Ni1_4 Br2_4 177.66(10) . . ?
C2_5 C1_5 C6_5 120.0(3) . . ?
C2_5 C1_5 H1_5 120.0 . . ?
C6_5 C1_5 H1_5 120.0 . . ?
C1_5 C2_5 C3_5 120.1(4) . . ?
C1_5 C2_5 H2_5 119.9 . . ?
C3_5 C2_5 H2_5 119.9 . . ?
C2_5 C3_5 C4_5 120.1(4) . . ?
C2_5 C3_5 H3_5 119.9 . . ?
C4_5 C3_5 H3_5 119.9 . . ?
C3_5 C4_5 C5_5 119.9(4) . . ?
C3_5 C4_5 H4_5 120.0 . . ?
C5_5 C4_5 H4_5 120.0 . . ?
C6_5 C5_5 C4_5 119.8(4) . . ?
C6_5 C5_5 H5_5 120.1 . . ?
C4_5 C5_5 H5_5 120.1 . . ?
C5_5 C6_5 C1_5 120.0(3) . . ?
C5_5 C6_5 H6_5 120.0 . . ?
C1_5 C6_5 H6_5 120.0 . . ?
C2_61 C1_61 C6_61 118.8(8) . . ?
C2_61 C1_61 H1_61 120.6 . . ?
C6_61 C1_61 H1_61 120.6 . . ?
C3_61 C2_61 C1_61 119.7(8) . . ?
C3_61 C2_61 H2_61 120.2 . . ?
C1_61 C2_61 H2_61 120.2 . . ?
C2_61 C3_61 C4_61 120.6(8) . . ?
C2_61 C3_61 H3_61 119.7 . . ?
C4_61 C3_61 H3_61 119.7 . . ?
C5_61 C4_61 C3_61 119.7(9) . . ?
C5_61 C4_61 H4_61 120.2 . . ?
C3_61 C4_61 H4_61 120.2 . . ?
C6_61 C5_61 C4_61 119.2(10) . . ?
C6_61 C5_61 H5_61 120.4 . . ?
C4_61 C5_61 H5_61 120.4 . . ?
C5_61 C6_61 C1_61 122.0(9) . . ?
C5_61 C6_61 H6_61 119.0 . . ?
C1_61 C6_61 H6_61 119.0 . . ?
C2_62 C1_62 C6_62 121.1(9) . . ?
C2_62 C1_62 H1_62 119.5 . . ?
C6_62 C1_62 H1_62 119.5 . . ?
C1_62 C2_62 C3_62 120.5(8) . . ?
C1_62 C2_62 H2_62 119.7 . . ?
C3_62 C2_62 H2_62 119.7 . . ?
C2_62 C3_62 C4_62 119.1(8) . . ?
C2_62 C3_62 H3_62 120.4 . . ?
C4_62 C3_62 H3_62 120.4 . . ?
C5_62 C4_62 C3_62 119.4(9) . . ?
C5_62 C4_62 H4_62 120.3 . . ?
C3_62 C4_62 H4_62 120.3 . . ?
C6_62 C5_62 C4_62 121.4(10) . . ?
C6_62 C5_62 H5_62 119.3 . . ?
C4_62 C5_62 H5_62 119.3 . . ?
C1_62 C6_62 C5_62 118.4(9) . . ?
C1_62 C6_62 H6_62 120.8 . . ?
C5_62 C6_62 H6_62 120.8 . . ?

_refine_diff_density_max         1.808
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_Compound_8d
_database_code_depnum_ccdc_archive 'CCDC 2328065'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_vrf_PLAT420_Compound_8d         
;
PROBLEM: D-H Bond Without Acceptor  O004     --H1       .     Please Check 
RESPONSE: 'OH-Groups are briding hydroxides'
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H66 N8 Ni2 O2,2(B C4 N4)'
_chemical_formula_sum            'C44 H66 B2 N16 Ni2 O2'
_chemical_formula_weight         990.16

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   23.60270(10)
_cell_length_b                   13.97570(10)
_cell_length_c                   17.11730(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.3610(10)
_cell_angle_gamma                90
_cell_volume                     5571.19(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39465
_cell_measurement_theta_min      3.6870
_cell_measurement_theta_max      80.0300

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.219
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_T_min  0.77402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            57956
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.688
_diffrn_reflns_theta_max         80.337
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11812
_reflns_number_gt                10693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+1.9242P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11812
_refine_ls_number_parameters     617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Ni01 Ni 0.79463(2) 0.47487(2) 0.23144(2) 0.02180(7) Uani 1 1 d . . . . .
Ni02 Ni 0.69554(2) 0.58971(2) 0.24310(2) 0.02134(7) Uani 1 1 d . . . . .
O003 O 0.74590(4) 0.56371(7) 0.17058(6) 0.0257(2) Uani 1 1 d . . . . .
H1A H 0.7599(9) 0.5991(15) 0.1485(13) 0.039 Uiso 1 1 d . U . . .
O004 O 0.73469(4) 0.48209(7) 0.29133(6) 0.0280(2) Uani 1 1 d . . . . .
H1 H 0.7384(9) 0.4780(15) 0.3376(14) 0.042 Uiso 1 1 d . U . . .
N005 N 0.86694(5) 0.41539(8) 0.37721(7) 0.0249(2) Uani 1 1 d . . . . .
N006 N 0.68600(5) 0.78680(8) 0.18591(7) 0.0238(2) Uani 1 1 d . . . . .
N007 N 0.62946(5) 0.65647(9) 0.36460(7) 0.0250(2) Uani 1 1 d . . . . .
N008 N 0.85185(5) 0.29868(8) 0.29459(7) 0.0259(2) Uani 1 1 d . . . . .
N009 N 0.89994(5) 0.48279(9) 0.16089(7) 0.0266(2) Uani 1 1 d . . . . .
N00A N 0.60754(5) 0.70850(8) 0.15118(7) 0.0243(2) Uani 1 1 d . . . . .
N00B N 0.60716(5) 0.51376(9) 0.32440(7) 0.0269(2) Uani 1 1 d . . . . .
N00C N 0.82871(5) 0.42009(8) 0.08341(7) 0.0268(2) Uani 1 1 d . . . . .
N00D N 1.09522(6) -0.01977(9) 0.64045(8) 0.0332(3) Uani 1 1 d . . . . .
N00E N 1.17434(6) 0.15293(10) 0.45961(9) 0.0379(3) Uani 1 1 d . . . . .
N00F N 1.13663(6) 0.28616(10) 0.68406(9) 0.0396(3) Uani 1 1 d . . . . .
N00G N 0.99228(6) 0.19821(11) 0.49506(9) 0.0419(3) Uani 1 1 d . . . . .
C00H C 0.84369(6) 0.46090(10) 0.15595(8) 0.0245(3) Uani 1 1 d . . . . .
N00I N 0.47891(6) 0.63539(13) 0.50194(9) 0.0460(4) Uani 1 1 d . . . . .
C00J C 0.66197(5) 0.69907(10) 0.19090(7) 0.0223(2) Uani 1 1 d . . . . .
C00K C 0.64223(6) 0.58829(10) 0.31404(8) 0.0235(3) Uani 1 1 d . . . . .
N00L N 0.29669(7) 0.55076(12) 0.45478(11) 0.0489(4) Uani 1 1 d . . . . .
C00M C 0.83953(5) 0.39224(10) 0.30330(8) 0.0233(3) Uani 1 1 d . . . . .
C00N C 0.59786(6) 0.80069(11) 0.12238(8) 0.0283(3) Uani 1 1 d . . . . .
H00N H 0.563149 0.824846 0.093141 0.034 Uiso 1 1 calc R U . . .
C00O C 1.09830(6) 0.05202(10) 0.60971(8) 0.0271(3) Uani 1 1 d . . . . .
C00P C 0.65794(6) 0.75011(10) 0.37746(8) 0.0273(3) Uani 1 1 d . . . . .
H00P H 0.688096 0.753415 0.342720 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.74594(6) 0.81300(10) 0.21859(8) 0.0265(3) Uani 1 1 d . . . . .
H00Q H 0.764258 0.757513 0.249886 0.032 Uiso 1 1 calc R U . . .
C00R C 0.64702(6) 0.84937(10) 0.14376(8) 0.0277(3) Uani 1 1 d . . . . .
H00R H 0.653759 0.914454 0.132136 0.033 Uiso 1 1 calc R U . . .
C00S C 1.14371(6) 0.15237(10) 0.50526(9) 0.0305(3) Uani 1 1 d . . . . .
C00T C 0.89603(6) 0.33669(10) 0.41310(9) 0.0286(3) Uani 1 1 d . . . . .
H00T H 0.918306 0.334750 0.464561 0.034 Uiso 1 1 calc R U . . .
C00U C 0.88687(6) 0.26373(10) 0.36159(9) 0.0288(3) Uani 1 1 d . . . . .
H00U H 0.901492 0.200522 0.369443 0.035 Uiso 1 1 calc R U . . .
C00V C 1.12180(6) 0.23125(11) 0.63571(9) 0.0309(3) Uani 1 1 d . . . . .
C00W C 0.57303(6) 0.53619(11) 0.38036(9) 0.0312(3) Uani 1 1 d . . . . .
H00W H 0.544993 0.496130 0.397637 0.037 Uiso 1 1 calc R U . . .
C00X C 0.86373(6) 0.50884(10) 0.41610(8) 0.0277(3) Uani 1 1 d . . . . .
H00X H 0.845290 0.555557 0.375517 0.033 Uiso 1 1 calc R U . . .
C00Y C 1.03788(6) 0.18064(11) 0.52503(9) 0.0310(3) Uani 1 1 d . . . . .
C00Z C 0.56527(6) 0.63056(11) 0.13804(8) 0.0297(3) Uani 1 1 d . . . . .
H00Z H 0.582786 0.572319 0.166129 0.036 Uiso 1 1 calc R U . . .
C010 C 0.58708(6) 0.62515(11) 0.40554(8) 0.0298(3) Uani 1 1 d . . . . .
H010 H 0.570965 0.660090 0.444188 0.036 Uiso 1 1 calc R U . . .
C011 C 0.93535(6) 0.53061(11) 0.22860(9) 0.0309(3) Uani 1 1 d . . . . .
H011 H 0.910041 0.545579 0.268510 0.037 Uiso 1 1 calc R U . . .
C012 C 0.82818(7) 0.23943(10) 0.22618(9) 0.0322(3) Uani 1 1 d . . . . .
H012 H 0.805686 0.282125 0.185628 0.039 Uiso 1 1 calc R U . . .
C013 C 0.91989(6) 0.45595(11) 0.09251(9) 0.0316(3) Uani 1 1 d . . . . .
H013 H 0.957825 0.464055 0.081704 0.038 Uiso 1 1 calc R U . . .
C014 C 0.77007(6) 0.38866(11) 0.04843(9) 0.0308(3) Uani 1 1 d . . . . .
H014 H 0.746252 0.386874 0.091674 0.037 Uiso 1 1 calc R U . . .
C015 C 0.87560(7) 0.41630(11) 0.04430(9) 0.0321(3) Uani 1 1 d . . . . .
H015 H 0.876285 0.390538 -0.006902 0.038 Uiso 1 1 calc R U . . .
C016 C 0.60582(6) 0.42006(11) 0.28398(9) 0.0312(3) Uani 1 1 d . . . . .
H016 H 0.630676 0.424349 0.242041 0.037 Uiso 1 1 calc R U . . .
C017 C 0.77956(6) 0.83320(12) 0.15170(9) 0.0329(3) Uani 1 1 d . . . . .
H01A H 0.776858 0.777930 0.116046 0.049 Uiso 1 1 calc R U . . .
H01B H 0.819916 0.844943 0.173823 0.049 Uiso 1 1 calc R U . . .
H01C H 0.763548 0.889717 0.122152 0.049 Uiso 1 1 calc R U . . .
C018 C 0.43794(6) 0.64164(12) 0.45639(9) 0.0327(3) Uani 1 1 d . . . . .
N019 N 0.39018(9) 0.57671(15) 0.25142(10) 0.0609(5) Uani 1 1 d . . . . .
C01A C 0.33084(6) 0.59414(12) 0.43027(10) 0.0341(3) Uani 1 1 d . . . . .
C01B C 0.92351(7) 0.54572(12) 0.44978(10) 0.0354(3) Uani 1 1 d . . . . .
H01D H 0.946188 0.552309 0.406940 0.053 Uiso 1 1 calc R U . . .
H01E H 0.942483 0.500401 0.489291 0.053 Uiso 1 1 calc R U . . .
H01F H 0.920297 0.608144 0.474765 0.053 Uiso 1 1 calc R U . . .
C01C C 0.68778(7) 0.75875(13) 0.46275(9) 0.0363(3) Uani 1 1 d . . . . .
H01G H 0.713391 0.703886 0.476070 0.055 Uiso 1 1 calc R U . . .
H01H H 0.658970 0.759924 0.498003 0.055 Uiso 1 1 calc R U . . .
H01I H 0.710245 0.818026 0.469206 0.055 Uiso 1 1 calc R U . . .
C01D C 0.54470(7) 0.39622(13) 0.24397(11) 0.0396(4) Uani 1 1 d . . . . .
H01J H 0.530699 0.446548 0.205809 0.059 Uiso 1 1 calc R U . . .
H01K H 0.519569 0.392028 0.284121 0.059 Uiso 1 1 calc R U . . .
H01L H 0.544678 0.334800 0.216332 0.059 Uiso 1 1 calc R U . . .
C01E C 0.74273(8) 0.45964(13) -0.01373(10) 0.0414(4) Uani 1 1 d . . . . .
H01M H 0.766018 0.464055 -0.056052 0.062 Uiso 1 1 calc R U . . .
H01N H 0.740579 0.522663 0.010721 0.062 Uiso 1 1 calc R U . . .
H01O H 0.703958 0.437978 -0.035934 0.062 Uiso 1 1 calc R U . . .
C01F C 0.74776(7) 0.89912(11) 0.27373(9) 0.0331(3) Uani 1 1 d . . . . .
H01P H 0.728619 0.953618 0.244546 0.050 Uiso 1 1 calc R U . . .
H01Q H 0.787813 0.915762 0.293872 0.050 Uiso 1 1 calc R U . . .
H01R H 0.728035 0.883302 0.318200 0.050 Uiso 1 1 calc R U . . .
C01G C 0.98232(7) 0.46303(14) 0.26723(10) 0.0416(4) Uani 1 1 d . . . . .
H01S H 1.006893 0.445233 0.228589 0.062 Uiso 1 1 calc R U . . .
H01T H 0.964798 0.405362 0.285489 0.062 Uiso 1 1 calc R U . . .
H01U H 1.005492 0.495010 0.312450 0.062 Uiso 1 1 calc R U . . .
C01H C 0.63015(7) 0.34252(12) 0.34249(10) 0.0378(3) Uani 1 1 d . . . . .
H01V H 0.630933 0.281460 0.314531 0.057 Uiso 1 1 calc R U . . .
H01W H 0.605927 0.336326 0.383599 0.057 Uiso 1 1 calc R U . . .
H01X H 0.669249 0.359873 0.366994 0.057 Uiso 1 1 calc R U . . .
C01I C 0.95881(7) 0.62476(13) 0.20240(10) 0.0392(4) Uani 1 1 d . . . . .
H01Y H 0.985706 0.611779 0.165696 0.059 Uiso 1 1 calc R U . . .
H01Z H 0.978788 0.659007 0.248793 0.059 Uiso 1 1 calc R U . . .
H017 H 0.927018 0.664065 0.175839 0.059 Uiso 1 1 calc R U . . .
C01J C 0.61517(7) 0.83026(11) 0.35267(10) 0.0359(3) Uani 1 1 d . . . . .
H018 H 0.598735 0.822770 0.296633 0.054 Uiso 1 1 calc R U . . .
H019 H 0.634810 0.892125 0.360629 0.054 Uiso 1 1 calc R U . . .
H020 H 0.584408 0.827527 0.384775 0.054 Uiso 1 1 calc R U . . .
C01K C 0.77089(8) 0.28843(12) 0.01390(10) 0.0393(4) Uani 1 1 d . . . . .
H021 H 0.731430 0.267276 -0.004825 0.059 Uiso 1 1 calc R U . . .
H022 H 0.789392 0.244371 0.054785 0.059 Uiso 1 1 calc R U . . .
H023 H 0.792370 0.289107 -0.030514 0.059 Uiso 1 1 calc R U . . .
C01L C 0.82652(8) 0.50121(13) 0.48083(10) 0.0396(4) Uani 1 1 d . . . . .
H024 H 0.820998 0.565025 0.502093 0.059 Uiso 1 1 calc R U . . .
H025 H 0.845533 0.459830 0.523399 0.059 Uiso 1 1 calc R U . . .
H026 H 0.789137 0.473872 0.458576 0.059 Uiso 1 1 calc R U . . .
C01M C 0.38665(7) 0.60845(14) 0.31171(10) 0.0417(4) Uani 1 1 d . . . . .
C01N C 0.78723(9) 0.16527(13) 0.25049(12) 0.0485(4) Uani 1 1 d . . . . .
H027 H 0.770055 0.128372 0.203923 0.073 Uiso 1 1 calc R U . . .
H028 H 0.756856 0.197586 0.273246 0.073 Uiso 1 1 calc R U . . .
H029 H 0.808374 0.122070 0.289954 0.073 Uiso 1 1 calc R U . . .
C01O C 0.36374(8) 0.76259(14) 0.38838(12) 0.0471(4) Uani 1 1 d . . . . .
N01P N 0.35415(10) 0.84267(15) 0.38494(14) 0.0743(6) Uani 1 1 d . . . . .
C01Q C 0.87685(9) 0.19525(14) 0.18964(11) 0.0475(4) Uani 1 1 d . . . . .
H02A H 0.860756 0.158281 0.142587 0.071 Uiso 1 1 calc R U . . .
H02B H 0.899577 0.152920 0.228313 0.071 Uiso 1 1 calc R U . . .
H02C H 0.901498 0.246159 0.174534 0.071 Uiso 1 1 calc R U . . .
B01R B 1.10087(7) 0.15414(12) 0.56827(10) 0.0278(3) Uani 1 1 d . . . . .
C01S C 0.51227(7) 0.65772(15) 0.17356(13) 0.0477(4) Uani 1 1 d . . . . .
H02D H 0.493988 0.713971 0.146012 0.072 Uiso 1 1 calc R U . . .
H02E H 0.523649 0.672474 0.229894 0.072 Uiso 1 1 calc R U . . .
H02F H 0.485113 0.604151 0.167584 0.072 Uiso 1 1 calc R U . . .
C01T C 0.55113(10) 0.60787(16) 0.05055(11) 0.0548(5) Uani 1 1 d . . . . .
H02G H 0.534554 0.664557 0.021793 0.082 Uiso 1 1 calc R U . . .
H02H H 0.523407 0.555163 0.042385 0.082 Uiso 1 1 calc R U . . .
H02I H 0.586258 0.589194 0.030852 0.082 Uiso 1 1 calc R U . . .
B01U B 0.37961(7) 0.65180(13) 0.39576(10) 0.0322(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 O004 1.8799(10) . ?
Ni01 C00H 1.8802(13) . ?
Ni01 C00M 1.8829(13) . ?
Ni01 O003 1.8868(10) . ?
Ni01 Ni02 2.8701(3) . ?
Ni02 C00J 1.8794(13) . ?
Ni02 O004 1.8840(10) . ?
Ni02 C00K 1.8855(13) . ?
Ni02 O003 1.8883(10) . ?
O003 H1A 0.73(2) . ?
O004 H1 0.78(2) . ?
N005 C00M 1.3629(18) . ?
N005 C00T 1.3862(18) . ?
N005 C00X 1.4734(18) . ?
N006 C00J 1.3593(18) . ?
N006 C00R 1.3841(17) . ?
N006 C00Q 1.4802(17) . ?
N007 C00K 1.3538(18) . ?
N007 C010 1.3825(18) . ?
N007 C00P 1.4713(18) . ?
N008 C00M 1.3530(18) . ?
N008 C00U 1.3888(18) . ?
N008 C012 1.4684(19) . ?
N009 C00H 1.3518(18) . ?
N009 C013 1.3825(18) . ?
N009 C011 1.4743(19) . ?
N00A C00J 1.3587(17) . ?
N00A C00N 1.3852(18) . ?
N00A C00Z 1.4694(18) . ?
N00B C00K 1.3599(18) . ?
N00B C00W 1.3842(18) . ?
N00B C016 1.4790(19) . ?
N00C C00H 1.3599(18) . ?
N00C C015 1.3846(18) . ?
N00C C014 1.4824(19) . ?
N00D C00O 1.141(2) . ?
N00E C00S 1.148(2) . ?
N00F C00V 1.141(2) . ?
N00G C00Y 1.141(2) . ?
N00I C018 1.143(2) . ?
N00L C01A 1.142(2) . ?
C00N C00R 1.343(2) . ?
C00N H00N 0.9500 . ?
C00O B01R 1.599(2) . ?
C00P C01C 1.519(2) . ?
C00P C01J 1.521(2) . ?
C00P H00P 1.0000 . ?
C00Q C017 1.522(2) . ?
C00Q C01F 1.526(2) . ?
C00Q H00Q 1.0000 . ?
C00R H00R 0.9500 . ?
C00S B01R 1.594(2) . ?
C00T C00U 1.342(2) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V B01R 1.598(2) . ?
C00W C010 1.340(2) . ?
C00W H00W 0.9500 . ?
C00X C01B 1.525(2) . ?
C00X C01L 1.525(2) . ?
C00X H00X 1.0000 . ?
C00Y B01R 1.593(2) . ?
C00Z C01T 1.514(2) . ?
C00Z C01S 1.525(2) . ?
C00Z H00Z 1.0000 . ?
C010 H010 0.9500 . ?
C011 C01I 1.523(2) . ?
C011 C01G 1.523(2) . ?
C011 H011 1.0000 . ?
C012 C01N 1.521(2) . ?
C012 C01Q 1.525(2) . ?
C012 H012 1.0000 . ?
C013 C015 1.342(2) . ?
C013 H013 0.9500 . ?
C014 C01E 1.520(2) . ?
C014 C01K 1.522(2) . ?
C014 H014 1.0000 . ?
C015 H015 0.9500 . ?
C016 C01H 1.523(2) . ?
C016 C01D 1.530(2) . ?
C016 H016 1.0000 . ?
C017 H01A 0.9800 . ?
C017 H01B 0.9800 . ?
C017 H01C 0.9800 . ?
C018 B01U 1.590(2) . ?
N019 C01M 1.139(2) . ?
C01A B01U 1.595(2) . ?
C01B H01D 0.9800 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C01C H01G 0.9800 . ?
C01C H01H 0.9800 . ?
C01C H01I 0.9800 . ?
C01D H01J 0.9800 . ?
C01D H01K 0.9800 . ?
C01D H01L 0.9800 . ?
C01E H01M 0.9800 . ?
C01E H01N 0.9800 . ?
C01E H01O 0.9800 . ?
C01F H01P 0.9800 . ?
C01F H01Q 0.9800 . ?
C01F H01R 0.9800 . ?
C01G H01S 0.9800 . ?
C01G H01T 0.9800 . ?
C01G H01U 0.9800 . ?
C01H H01V 0.9800 . ?
C01H H01W 0.9800 . ?
C01H H01X 0.9800 . ?
C01I H01Y 0.9800 . ?
C01I H01Z 0.9800 . ?
C01I H017 0.9800 . ?
C01J H018 0.9800 . ?
C01J H019 0.9800 . ?
C01J H020 0.9800 . ?
C01K H021 0.9800 . ?
C01K H022 0.9800 . ?
C01K H023 0.9800 . ?
C01L H024 0.9800 . ?
C01L H025 0.9800 . ?
C01L H026 0.9800 . ?
C01M B01U 1.594(2) . ?
C01N H027 0.9800 . ?
C01N H028 0.9800 . ?
C01N H029 0.9800 . ?
C01O N01P 1.141(3) . ?
C01O B01U 1.593(3) . ?
C01Q H02A 0.9800 . ?
C01Q H02B 0.9800 . ?
C01Q H02C 0.9800 . ?
C01S H02D 0.9800 . ?
C01S H02E 0.9800 . ?
C01S H02F 0.9800 . ?
C01T H02G 0.9800 . ?
C01T H02H 0.9800 . ?
C01T H02I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 Ni01 C00H 169.25(6) . . ?
O004 Ni01 C00M 94.02(5) . . ?
C00H Ni01 C00M 92.37(6) . . ?
O004 Ni01 O003 79.66(4) . . ?
C00H Ni01 O003 94.42(5) . . ?
C00M Ni01 O003 172.76(5) . . ?
O004 Ni01 Ni02 40.37(3) . . ?
C00H Ni01 Ni02 134.89(4) . . ?
C00M Ni01 Ni02 132.52(4) . . ?
O003 Ni01 Ni02 40.53(3) . . ?
C00J Ni02 O004 175.14(5) . . ?
C00J Ni02 C00K 92.34(6) . . ?
O004 Ni02 C00K 92.32(5) . . ?
C00J Ni02 O003 96.07(5) . . ?
O004 Ni02 O003 79.52(4) . . ?
C00K Ni02 O003 168.14(5) . . ?
C00J Ni02 Ni01 134.99(4) . . ?
O004 Ni02 Ni01 40.26(3) . . ?
C00K Ni02 Ni01 132.50(4) . . ?
O003 Ni02 Ni01 40.49(3) . . ?
Ni01 O003 Ni02 98.98(5) . . ?
Ni01 O003 H1A 116.3(17) . . ?
Ni02 O003 H1A 126.4(16) . . ?
Ni01 O004 Ni02 99.38(5) . . ?
Ni01 O004 H1 125.2(16) . . ?
Ni02 O004 H1 117.8(16) . . ?
C00M N005 C00T 110.43(12) . . ?
C00M N005 C00X 125.34(11) . . ?
C00T N005 C00X 124.14(12) . . ?
C00J N006 C00R 110.73(11) . . ?
C00J N006 C00Q 125.61(11) . . ?
C00R N006 C00Q 123.65(12) . . ?
C00K N007 C010 110.85(12) . . ?
C00K N007 C00P 125.30(11) . . ?
C010 N007 C00P 123.81(12) . . ?
C00M N008 C00U 111.01(12) . . ?
C00M N008 C012 124.90(12) . . ?
C00U N008 C012 123.95(12) . . ?
C00H N009 C013 110.61(12) . . ?
C00H N009 C011 125.25(12) . . ?
C013 N009 C011 124.12(12) . . ?
C00J N00A C00N 110.85(12) . . ?
C00J N00A C00Z 124.61(12) . . ?
C00N N00A C00Z 124.51(12) . . ?
C00K N00B C00W 110.60(12) . . ?
C00K N00B C016 125.76(12) . . ?
C00W N00B C016 123.62(12) . . ?
C00H N00C C015 110.37(12) . . ?
C00H N00C C014 125.46(12) . . ?
C015 N00C C014 124.09(12) . . ?
N009 C00H N00C 105.00(11) . . ?
N009 C00H Ni01 129.94(11) . . ?
N00C C00H Ni01 124.99(10) . . ?
N00A C00J N006 104.56(11) . . ?
N00A C00J Ni02 127.44(10) . . ?
N006 C00J Ni02 127.98(10) . . ?
N007 C00K N00B 104.61(11) . . ?
N007 C00K Ni02 130.21(10) . . ?
N00B C00K Ni02 125.18(10) . . ?
N008 C00M N005 104.69(11) . . ?
N008 C00M Ni01 128.98(10) . . ?
N005 C00M Ni01 126.33(10) . . ?
C00R C00N N00A 106.80(12) . . ?
C00R C00N H00N 126.6 . . ?
N00A C00N H00N 126.6 . . ?
N00D C00O B01R 177.92(15) . . ?
N007 C00P C01C 110.10(12) . . ?
N007 C00P C01J 110.29(12) . . ?
C01C C00P C01J 113.10(13) . . ?
N007 C00P H00P 107.7 . . ?
C01C C00P H00P 107.7 . . ?
C01J C00P H00P 107.7 . . ?
N006 C00Q C017 110.18(11) . . ?
N006 C00Q C01F 110.97(12) . . ?
C017 C00Q C01F 110.70(12) . . ?
N006 C00Q H00Q 108.3 . . ?
C017 C00Q H00Q 108.3 . . ?
C01F C00Q H00Q 108.3 . . ?
C00N C00R N006 107.06(13) . . ?
C00N C00R H00R 126.5 . . ?
N006 C00R H00R 126.5 . . ?
N00E C00S B01R 178.69(16) . . ?
C00U C00T N005 107.24(12) . . ?
C00U C00T H00T 126.4 . . ?
N005 C00T H00T 126.4 . . ?
C00T C00U N008 106.62(12) . . ?
C00T C00U H00U 126.7 . . ?
N008 C00U H00U 126.7 . . ?
N00F C00V B01R 179.75(19) . . ?
C010 C00W N00B 106.94(12) . . ?
C010 C00W H00W 126.5 . . ?
N00B C00W H00W 126.5 . . ?
N005 C00X C01B 110.98(12) . . ?
N005 C00X C01L 110.14(12) . . ?
C01B C00X C01L 110.84(13) . . ?
N005 C00X H00X 108.3 . . ?
C01B C00X H00X 108.3 . . ?
C01L C00X H00X 108.3 . . ?
N00G C00Y B01R 178.52(16) . . ?
N00A C00Z C01T 109.99(13) . . ?
N00A C00Z C01S 109.57(13) . . ?
C01T C00Z C01S 112.53(15) . . ?
N00A C00Z H00Z 108.2 . . ?
C01T C00Z H00Z 108.2 . . ?
C01S C00Z H00Z 108.2 . . ?
C00W C010 N007 107.00(13) . . ?
C00W C010 H010 126.5 . . ?
N007 C010 H010 126.5 . . ?
N009 C011 C01I 110.29(12) . . ?
N009 C011 C01G 109.85(13) . . ?
C01I C011 C01G 112.94(13) . . ?
N009 C011 H011 107.9 . . ?
C01I C011 H011 107.9 . . ?
C01G C011 H011 107.9 . . ?
N008 C012 C01N 110.03(13) . . ?
N008 C012 C01Q 109.94(13) . . ?
C01N C012 C01Q 113.02(15) . . ?
N008 C012 H012 107.9 . . ?
C01N C012 H012 107.9 . . ?
C01Q C012 H012 107.9 . . ?
C015 C013 N009 107.11(13) . . ?
C015 C013 H013 126.4 . . ?
N009 C013 H013 126.4 . . ?
N00C C014 C01E 110.59(12) . . ?
N00C C014 C01K 111.08(13) . . ?
C01E C014 C01K 111.08(13) . . ?
N00C C014 H014 108.0 . . ?
C01E C014 H014 108.0 . . ?
C01K C014 H014 108.0 . . ?
C013 C015 N00C 106.91(13) . . ?
C013 C015 H015 126.5 . . ?
N00C C015 H015 126.5 . . ?
N00B C016 C01H 110.20(13) . . ?
N00B C016 C01D 110.43(13) . . ?
C01H C016 C01D 111.51(13) . . ?
N00B C016 H016 108.2 . . ?
C01H C016 H016 108.2 . . ?
C01D C016 H016 108.2 . . ?
C00Q C017 H01A 109.5 . . ?
C00Q C017 H01B 109.5 . . ?
H01A C017 H01B 109.5 . . ?
C00Q C017 H01C 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
N00I C018 B01U 177.69(17) . . ?
N00L C01A B01U 178.24(18) . . ?
C00X C01B H01D 109.5 . . ?
C00X C01B H01E 109.5 . . ?
H01D C01B H01E 109.5 . . ?
C00X C01B H01F 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
C00P C01C H01G 109.5 . . ?
C00P C01C H01H 109.5 . . ?
H01G C01C H01H 109.5 . . ?
C00P C01C H01I 109.5 . . ?
H01G C01C H01I 109.5 . . ?
H01H C01C H01I 109.5 . . ?
C016 C01D H01J 109.5 . . ?
C016 C01D H01K 109.5 . . ?
H01J C01D H01K 109.5 . . ?
C016 C01D H01L 109.5 . . ?
H01J C01D H01L 109.5 . . ?
H01K C01D H01L 109.5 . . ?
C014 C01E H01M 109.5 . . ?
C014 C01E H01N 109.5 . . ?
H01M C01E H01N 109.5 . . ?
C014 C01E H01O 109.5 . . ?
H01M C01E H01O 109.5 . . ?
H01N C01E H01O 109.5 . . ?
C00Q C01F H01P 109.5 . . ?
C00Q C01F H01Q 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
C00Q C01F H01R 109.5 . . ?
H01P C01F H01R 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
C011 C01G H01S 109.5 . . ?
C011 C01G H01T 109.5 . . ?
H01S C01G H01T 109.5 . . ?
C011 C01G H01U 109.5 . . ?
H01S C01G H01U 109.5 . . ?
H01T C01G H01U 109.5 . . ?
C016 C01H H01V 109.5 . . ?
C016 C01H H01W 109.5 . . ?
H01V C01H H01W 109.5 . . ?
C016 C01H H01X 109.5 . . ?
H01V C01H H01X 109.5 . . ?
H01W C01H H01X 109.5 . . ?
C011 C01I H01Y 109.5 . . ?
C011 C01I H01Z 109.5 . . ?
H01Y C01I H01Z 109.5 . . ?
C011 C01I H017 109.5 . . ?
H01Y C01I H017 109.5 . . ?
H01Z C01I H017 109.5 . . ?
C00P C01J H018 109.5 . . ?
C00P C01J H019 109.5 . . ?
H018 C01J H019 109.5 . . ?
C00P C01J H020 109.5 . . ?
H018 C01J H020 109.5 . . ?
H019 C01J H020 109.5 . . ?
C014 C01K H021 109.5 . . ?
C014 C01K H022 109.5 . . ?
H021 C01K H022 109.5 . . ?
C014 C01K H023 109.5 . . ?
H021 C01K H023 109.5 . . ?
H022 C01K H023 109.5 . . ?
C00X C01L H024 109.5 . . ?
C00X C01L H025 109.5 . . ?
H024 C01L H025 109.5 . . ?
C00X C01L H026 109.5 . . ?
H024 C01L H026 109.5 . . ?
H025 C01L H026 109.5 . . ?
N019 C01M B01U 178.17(19) . . ?
C012 C01N H027 109.5 . . ?
C012 C01N H028 109.5 . . ?
H027 C01N H028 109.5 . . ?
C012 C01N H029 109.5 . . ?
H027 C01N H029 109.5 . . ?
H028 C01N H029 109.5 . . ?
N01P C01O B01U 177.5(3) . . ?
C012 C01Q H02A 109.5 . . ?
C012 C01Q H02B 109.5 . . ?
H02A C01Q H02B 109.5 . . ?
C012 C01Q H02C 109.5 . . ?
H02A C01Q H02C 109.5 . . ?
H02B C01Q H02C 109.5 . . ?
C00Y B01R C00S 109.63(12) . . ?
C00Y B01R C00V 109.54(12) . . ?
C00S B01R C00V 110.11(12) . . ?
C00Y B01R C00O 108.28(12) . . ?
C00S B01R C00O 111.11(12) . . ?
C00V B01R C00O 108.13(12) . . ?
C00Z C01S H02D 109.5 . . ?
C00Z C01S H02E 109.5 . . ?
H02D C01S H02E 109.5 . . ?
C00Z C01S H02F 109.5 . . ?
H02D C01S H02F 109.5 . . ?
H02E C01S H02F 109.5 . . ?
C00Z C01T H02G 109.5 . . ?
C00Z C01T H02H 109.5 . . ?
H02G C01T H02H 109.5 . . ?
C00Z C01T H02I 109.5 . . ?
H02G C01T H02I 109.5 . . ?
H02H C01T H02I 109.5 . . ?
C018 B01U C01O 107.82(14) . . ?
C018 B01U C01M 110.41(13) . . ?
C01O B01U C01M 110.82(14) . . ?
C018 B01U C01A 108.27(13) . . ?
C01O B01U C01A 110.23(13) . . ?
C01M B01U C01A 109.24(14) . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_Compound_9b
_database_code_depnum_ccdc_archive 'CCDC 2328068'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_vrf_PLAT420_Compound_9b         
;
PROBLEM: D-H Without Acceptor       O2_31    --H2_31    .     Please Check 
RESPONSE: OH is a briding Hydroxide between two metalatoms and is sterically blocked so that no acceptor for the H-Bond is available or needed.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H78 B2 N8 Ni2 O2, 2(C4 H10 O2)'
_chemical_formula_sum            'C66 H98 B2 F0 N8 Ni2 O6'
_chemical_formula_weight         1238.56

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'
O O 0.0492 0.0322 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   11.59850(10)
_cell_length_b                   14.49150(10)
_cell_length_c                   20.77000(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.5110(10)
_cell_angle_gamma                90
_cell_volume                     3489.80(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    49062
_cell_measurement_theta_min      3.7630
_cell_measurement_theta_max      77.2220

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.078
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_T_min  0.59627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            88385
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.720
_diffrn_reflns_theta_max         77.644
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7414
_reflns_number_gt                6865
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
'The structure was refined with two fold disorder (67:33) on one of the iso-Propyl groups of the NHC with consequent adjustment of the ADPs using similarity and rigid body restraints (SIMU, RIGU, C28, C29, C30). Similarly the uncoordinated cyanogroup of the Borate showed two fold disorder (79:21) and was refined using similarity and rigid body restraints (SIMU, RIGU, C4, N5). Additionally the bridging hydroxide groups were two-fold disordered as well (54:46). The same restraints were applied (SIMU, RIGU, O2). '
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+1.4727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7414
_refine_ls_number_parameters     448
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.66338(10) 0.65330(7) 0.46911(5) 0.0167(2) Uani 1 1 d . . . . .
N2_1 N 0.75770(8) 0.68037(7) 0.50367(5) 0.01750(19) Uani 1 1 d . . . . .
C3_1 C 0.84382(10) 0.71023(8) 0.46333(6) 0.0204(2) Uani 1 1 d . . . . .
H3_1 H 0.917976 0.732537 0.476096 0.025 Uiso 1 1 calc R U . . .
C4_1 C 0.80158(10) 0.70136(8) 0.40249(6) 0.0202(2) Uani 1 1 d . . . . .
H4_1 H 0.840255 0.716224 0.364091 0.024 Uiso 1 1 calc R U . . .
N5_1 N 0.69054(8) 0.66628(7) 0.40686(4) 0.01684(19) Uani 1 1 d . . . . .
C6_1 C 0.76382(11) 0.68372(9) 0.57331(6) 0.0235(2) Uani 1 1 d . . . . .
C7_1 C 0.79756(14) 0.60432(11) 0.60741(7) 0.0356(3) Uani 1 1 d . . . . .
C8_1 C 0.80254(17) 0.61110(14) 0.67475(8) 0.0494(4) Uani 1 1 d . . . . .
H011_1 H 0.825406 0.558943 0.699682 0.059 Uiso 1 1 calc R U . . .
C9_1 C 0.77491(18) 0.69188(16) 0.70527(7) 0.0529(5) Uani 1 1 d . . . . .
H013_1 H 0.779031 0.694872 0.750964 0.063 Uiso 1 1 calc R U . . .
C10_1 C 0.74117(15) 0.76892(14) 0.67030(7) 0.0452(4) Uani 1 1 d . . . . .
H00X_1 H 0.721006 0.823795 0.692357 0.054 Uiso 1 1 calc R U . . .
C11_1 C 0.73627(12) 0.76730(11) 0.60288(6) 0.0303(3) Uani 1 1 d . . . . .
C12_1 C 0.61201(10) 0.64665(8) 0.35321(5) 0.0203(2) Uani 1 1 d . . . . .
C13_1 C 0.52304(11) 0.70953(9) 0.33916(6) 0.0250(3) Uani 1 1 d . . . . .
C14_1 C 0.44837(13) 0.68798(11) 0.28740(7) 0.0348(3) Uani 1 1 d . . . . .
H14_1 H 0.387252 0.729094 0.276251 0.042 Uiso 1 1 calc R U . . .
C15_1 C 0.46180(14) 0.60787(12) 0.25210(7) 0.0388(3) Uani 1 1 d . . . . .
H15_1 H 0.409914 0.594481 0.217190 0.047 Uiso 1 1 calc R U . . .
C16_1 C 0.55003(13) 0.54751(10) 0.26734(7) 0.0331(3) Uani 1 1 d . . . . .
H16_1 H 0.558106 0.492721 0.242745 0.040 Uiso 1 1 calc R U . . .
C17_1 C 0.62794(11) 0.56531(9) 0.31832(6) 0.0244(3) Uani 1 1 d . . . . .
C18_1 C 0.51002(12) 0.79861(9) 0.37684(7) 0.0276(3) Uani 1 1 d . . . . .
H18_1 H 0.536773 0.786161 0.422179 0.033 Uiso 1 1 calc R U . . .
C19_1 C 0.58836(13) 0.87377(10) 0.34993(8) 0.0360(3) Uani 1 1 d . . . . .
H00N_1 H 0.669017 0.854021 0.354158 0.054 Uiso 1 1 calc R U . . .
H00P_1 H 0.577851 0.931144 0.374059 0.054 Uiso 1 1 calc R U . . .
H19_1 H 0.568290 0.884189 0.304384 0.054 Uiso 1 1 calc R U . . .
C20_1 C 0.38474(13) 0.83144(11) 0.37904(8) 0.0353(3) Uani 1 1 d . . . . .
H00B_1 H 0.359563 0.853192 0.336267 0.053 Uiso 1 1 calc R U . . .
H00C_1 H 0.378965 0.881968 0.410148 0.053 Uiso 1 1 calc R U . . .
H00E_1 H 0.335492 0.780161 0.392124 0.053 Uiso 1 1 calc R U . . .
C21_1 C 0.72785(12) 0.49959(9) 0.33171(6) 0.0282(3) Uani 1 1 d . . . . .
H21_1 H 0.761798 0.514513 0.375225 0.034 Uiso 1 1 calc R U . . .
C22_1 C 0.82077(14) 0.51620(11) 0.28179(7) 0.0362(3) Uani 1 1 d . . . . .
H00R_1 H 0.788701 0.503536 0.238569 0.054 Uiso 1 1 calc R U . . .
H22_1 H 0.886409 0.475150 0.290697 0.054 Uiso 1 1 calc R U . . .
H00T_1 H 0.846546 0.580539 0.284226 0.054 Uiso 1 1 calc R U . . .
C24_1 C 0.69151(16) 0.39815(10) 0.33170(7) 0.0381(3) Uani 1 1 d . . . . .
H00F_1 H 0.672274 0.378642 0.287529 0.057 Uiso 1 1 calc R U . . .
H00I_1 H 0.623899 0.390493 0.358504 0.057 Uiso 1 1 calc R U . . .
H00M_1 H 0.755086 0.360293 0.349046 0.057 Uiso 1 1 calc R U . . .
C25_1 C 0.70859(13) 0.85377(10) 0.56469(7) 0.0346(3) Uani 1 1 d . . . . .
H25_1 H 0.687680 0.835154 0.519511 0.042 Uiso 1 1 calc R U . . .
C26_1 C 0.81476(15) 0.91643(12) 0.56281(8) 0.0409(4) Uani 1 1 d . . . . .
H00U_1 H 0.879236 0.882359 0.544642 0.061 Uiso 1 1 calc R U . . .
H00V_1 H 0.835798 0.936525 0.606616 0.061 Uiso 1 1 calc R U . . .
H00W_1 H 0.797180 0.970512 0.535978 0.061 Uiso 1 1 calc R U . . .
C27_1 C 0.60707(15) 0.90760(12) 0.59170(11) 0.0504(5) Uani 1 1 d . . . . .
H00Y_1 H 0.579882 0.953166 0.559911 0.076 Uiso 1 1 calc R U . . .
H00Z_1 H 0.632064 0.939280 0.631350 0.076 Uiso 1 1 calc R U . . .
H010_1 H 0.544304 0.864811 0.601126 0.076 Uiso 1 1 calc R U . . .
C28_51 C 0.8498(12) 0.5186(12) 0.5731(12) 0.0471(17) Uani 0.330(13) 1 d D U P A
1
H012_51 H 0.821924 0.521173 0.527119 0.057 Uiso 0.330(13) 1 calc R U P A 1
C29_51 C 0.9848(9) 0.5239(8) 0.5723(5) 0.0584(19) Uani 0.330(13) 1 d D U P A 1
H01N_51 H 1.014570 0.471982 0.547491 0.088 Uiso 0.330(13) 1 calc R U P A 1
H01O_51 H 1.016057 0.520991 0.616555 0.088 Uiso 0.330(13) 1 calc R U P A 1
H01P_51 H 1.008136 0.582062 0.552395 0.088 Uiso 0.330(13) 1 calc R U P A 1
C30_51 C 0.8073(12) 0.4285(6) 0.6001(5) 0.0602(18) Uani 0.330(13) 1 d D U P A 1
H01K_51 H 0.814628 0.379787 0.567749 0.090 Uiso 0.330(13) 1 calc R U P A 1
H01L_51 H 0.726129 0.434886 0.611370 0.090 Uiso 0.330(13) 1 calc R U P A 1
H01M_51 H 0.853365 0.412445 0.638675 0.090 Uiso 0.330(13) 1 calc R U P A 1
C28_52 C 0.8246(5) 0.5144(6) 0.5762(6) 0.0460(11) Uani 0.670(13) 1 d D U P A 2
H012_52 H 0.810050 0.521084 0.528795 0.055 Uiso 0.670(13) 1 calc R U P A 2
C29_52 C 0.9543(6) 0.4939(4) 0.5879(3) 0.0689(13) Uani 0.670(13) 1 d D U P A 2
H01N_52 H 0.975385 0.438226 0.564134 0.103 Uiso 0.670(13) 1 calc R U P A 2
H01O_52 H 0.969840 0.484222 0.634033 0.103 Uiso 0.670(13) 1 calc R U P A 2
H01P_52 H 0.999997 0.546207 0.572971 0.103 Uiso 0.670(13) 1 calc R U P A 2
C30_52 C 0.7510(7) 0.4327(3) 0.6002(2) 0.0619(13) Uani 0.670(13) 1 d D U P A 2
H01K_52 H 0.769664 0.376972 0.575864 0.093 Uiso 0.670(13) 1 calc R U P A 2
H01L_52 H 0.669013 0.447217 0.593818 0.093 Uiso 0.670(13) 1 calc R U P A 2
H01M_52 H 0.767929 0.422247 0.646109 0.093 Uiso 0.670(13) 1 calc R U P A 2
N1_2 N 0.45468(9) 0.69921(7) 0.52409(5) 0.0220(2) Uani 1 1 d . . . . .
C2_2 C 0.39303(11) 0.75628(9) 0.53990(6) 0.0237(2) Uani 1 1 d . . . . .
B3_2 B 0.30618(13) 0.83380(11) 0.56273(8) 0.0310(3) Uani 1 1 d . . . . .
H3A_2 H 0.319535 0.892523 0.539730 0.037 Uiso 1 1 calc R U . B 1
H3B_2 H 0.315229 0.844741 0.609638 0.037 Uiso 1 1 calc R U . B 1
C4_21 C 0.173(3) 0.791(2) 0.5440(15) 0.038(2) Uani 0.21(3) 1 d . U P C 1
N5_21 N 0.0862(14) 0.7636(19) 0.5357(13) 0.048(2) Uani 0.21(3) 1 d . U P C 1
C4_22 C 0.1819(6) 0.8084(5) 0.5384(4) 0.0337(9) Uani 0.79(3) 1 d . U P C 2
N5_22 N 0.0907(4) 0.7902(8) 0.5199(4) 0.0518(14) Uani 0.79(3) 1 d . U P C 2
Ni1_3 Ni 0.53186(2) 0.59417(2) 0.49877(2) 0.02059(7) Uani 1 1 d . . . . .
O2_31 O 0.5777(4) 0.4828(2) 0.4632(3) 0.0238(8) Uani 0.542(16) 1 d . U P D 1
H2_31 H 0.637881 0.468972 0.434545 0.029 Uiso 0.542(16) 1 calc R U P D 1
O2_32 O 0.6033(6) 0.4806(3) 0.4867(5) 0.0303(11) Uani 0.458(16) 1 d . U P D 2
H2_32 H 0.680306 0.464687 0.476808 0.036 Uiso 0.458(16) 1 calc R U P D 2
C1_4 C 1.04679(16) 0.84153(14) 0.34180(9) 0.0505(4) Uani 1 1 d . . . . .
H01A_4 H 1.047444 0.799337 0.379302 0.061 Uiso 1 1 calc R U . . .
H01B_4 H 1.104719 0.890505 0.350292 0.061 Uiso 1 1 calc R U . . .
C2_4 C 1.07729(16) 0.78919(14) 0.28268(10) 0.0536(5) Uani 1 1 d . . . . .
H01C_4 H 1.057402 0.826752 0.244151 0.064 Uiso 1 1 calc R U . . .
H01D_4 H 1.161488 0.777903 0.283179 0.064 Uiso 1 1 calc R U . . .
O3_4 O 1.01908(11) 0.70466(9) 0.27857(6) 0.0495(3) Uani 1 1 d . . . . .
C4_4 C 1.0499(2) 0.65677(18) 0.22165(11) 0.0653(6) Uani 1 1 d . . . . .
H01H_4 H 1.023424 0.691895 0.183749 0.098 Uiso 1 1 calc R U . . .
H01I_4 H 1.013623 0.595699 0.221050 0.098 Uiso 1 1 calc R U . . .
H01J_4 H 1.133918 0.649783 0.220996 0.098 Uiso 1 1 calc R U . . .
O5_4 O 0.93615(11) 0.88162(10) 0.33364(6) 0.0510(3) Uani 1 1 d . . . . .
C6_4 C 0.90886(19) 0.94091(15) 0.38544(10) 0.0570(5) Uani 1 1 d . . . . .
H01E_4 H 0.964387 0.991852 0.387729 0.086 Uiso 1 1 calc R U . . .
H01F_4 H 0.912434 0.906103 0.425903 0.086 Uiso 1 1 calc R U . . .
H01G_4 H 0.830922 0.965707 0.378477 0.086 Uiso 1 1 calc R U . . .


_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
C1_1 N2_1 1.3508(15) . ?
C1_1 N5_1 1.3520(14) . ?
C1_1 Ni1_3 1.8682(12) . ?
N2_1 C3_1 1.3896(15) . ?
N2_1 C6_1 1.4471(15) . ?
C3_1 C4_1 1.3494(17) . ?
C3_1 H3_1 0.9500 . ?
C4_1 N5_1 1.3898(15) . ?
C4_1 H4_1 0.9500 . ?
N5_1 C12_1 1.4485(14) . ?
C6_1 C11_1 1.3988(19) . ?
C6_1 C7_1 1.401(2) . ?
C7_1 C8_1 1.402(2) . ?
C7_1 C28_52 1.492(11) . ?
C7_1 C28_51 1.56(2) . ?
C8_1 C9_1 1.373(3) . ?
C8_1 H011_1 0.9500 . ?
C9_1 C10_1 1.383(3) . ?
C9_1 H013_1 0.9500 . ?
C10_1 C11_1 1.400(2) . ?
C10_1 H00X_1 0.9500 . ?
C11_1 C25_1 1.513(2) . ?
C12_1 C17_1 1.3986(18) . ?
C12_1 C13_1 1.4016(18) . ?
C13_1 C14_1 1.3979(18) . ?
C13_1 C18_1 1.5193(19) . ?
C14_1 C15_1 1.384(2) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.377(2) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.3977(18) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C21_1 1.5200(19) . ?
C18_1 C20_1 1.5307(19) . ?
C18_1 C19_1 1.533(2) . ?
C18_1 H18_1 1.0000 . ?
C19_1 H00N_1 0.9800 . ?
C19_1 H00P_1 0.9800 . ?
C19_1 H19_1 0.9800 . ?
C20_1 H00B_1 0.9800 . ?
C20_1 H00C_1 0.9800 . ?
C20_1 H00E_1 0.9800 . ?
C21_1 C24_1 1.5293(19) . ?
C21_1 C22_1 1.534(2) . ?
C21_1 H21_1 1.0000 . ?
C22_1 H00R_1 0.9800 . ?
C22_1 H22_1 0.9800 . ?
C22_1 H00T_1 0.9800 . ?
C24_1 H00F_1 0.9800 . ?
C24_1 H00I_1 0.9800 . ?
C24_1 H00M_1 0.9800 . ?
C25_1 C27_1 1.531(2) . ?
C25_1 C26_1 1.531(2) . ?
C25_1 H25_1 1.0000 . ?
C26_1 H00U_1 0.9800 . ?
C26_1 H00V_1 0.9800 . ?
C26_1 H00W_1 0.9800 . ?
C27_1 H00Y_1 0.9800 . ?
C27_1 H00Z_1 0.9800 . ?
C27_1 H010_1 0.9800 . ?
C28_51 C30_51 1.509(12) . ?
C28_51 C29_51 1.568(11) . ?
C28_51 H012_51 1.0000 . ?
C29_51 H01N_51 0.9800 . ?
C29_51 H01O_51 0.9800 . ?
C29_51 H01P_51 0.9800 . ?
C30_51 H01K_51 0.9800 . ?
C30_51 H01L_51 0.9800 . ?
C30_51 H01M_51 0.9800 . ?
C28_52 C29_52 1.547(6) . ?
C28_52 C30_52 1.549(6) . ?
C28_52 H012_52 1.0000 . ?
C29_52 H01N_52 0.9800 . ?
C29_52 H01O_52 0.9800 . ?
C29_52 H01P_52 0.9800 . ?
C30_52 H01K_52 0.9800 . ?
C30_52 H01L_52 0.9800 . ?
C30_52 H01M_52 0.9800 . ?
N1_2 C2_2 1.1470(17) . ?
N1_2 Ni1_3 1.8493(11) . ?
C2_2 B3_2 1.5895(19) . ?
B3_2 C4_22 1.559(7) . ?
B3_2 C4_21 1.70(3) . ?
B3_2 H3A_2 0.9900 . ?
B3_2 H3B_2 0.9900 . ?
C4_21 N5_21 1.09(2) . ?
C4_22 N5_22 1.147(6) . ?
Ni1_3 O2_31 1.859(3) . ?
Ni1_3 O2_32 1.863(4) . ?
Ni1_3 O2_31 1.880(3) 3_666 ?
Ni1_3 O2_32 1.936(5) 3_666 ?
Ni1_3 Ni1_3 2.8284(4) 3_666 ?
O2_31 H2_31 0.9500 . ?
O2_32 H2_32 0.9500 . ?
C1_4 O5_4 1.415(2) . ?
C1_4 C2_4 1.494(3) . ?
C1_4 H01A_4 0.9900 . ?
C1_4 H01B_4 0.9900 . ?
C2_4 O3_4 1.400(2) . ?
C2_4 H01C_4 0.9900 . ?
C2_4 H01D_4 0.9900 . ?
O3_4 C4_4 1.425(2) . ?
C4_4 H01H_4 0.9800 . ?
C4_4 H01I_4 0.9800 . ?
C4_4 H01J_4 0.9800 . ?
O5_4 C6_4 1.419(2) . ?
C6_4 H01E_4 0.9800 . ?
C6_4 H01F_4 0.9800 . ?
C6_4 H01G_4 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2_1 C1_1 N5_1 105.18(10) . . ?
N2_1 C1_1 Ni1_3 127.95(8) . . ?
N5_1 C1_1 Ni1_3 126.30(8) . . ?
C1_1 N2_1 C3_1 110.79(9) . . ?
C1_1 N2_1 C6_1 123.96(10) . . ?
C3_1 N2_1 C6_1 125.11(10) . . ?
C4_1 C3_1 N2_1 106.62(10) . . ?
C4_1 C3_1 H3_1 126.7 . . ?
N2_1 C3_1 H3_1 126.7 . . ?
C3_1 C4_1 N5_1 106.73(10) . . ?
C3_1 C4_1 H4_1 126.6 . . ?
N5_1 C4_1 H4_1 126.6 . . ?
C1_1 N5_1 C4_1 110.67(9) . . ?
C1_1 N5_1 C12_1 123.41(10) . . ?
C4_1 N5_1 C12_1 125.91(10) . . ?
C11_1 C6_1 C7_1 123.57(12) . . ?
C11_1 C6_1 N2_1 117.53(12) . . ?
C7_1 C6_1 N2_1 118.90(12) . . ?
C6_1 C7_1 C8_1 116.77(15) . . ?
C6_1 C7_1 C28_52 123.8(4) . . ?
C8_1 C7_1 C28_52 119.4(4) . . ?
C6_1 C7_1 C28_51 121.9(7) . . ?
C8_1 C7_1 C28_51 120.3(8) . . ?
C9_1 C8_1 C7_1 121.09(17) . . ?
C9_1 C8_1 H011_1 119.5 . . ?
C7_1 C8_1 H011_1 119.5 . . ?
C8_1 C9_1 C10_1 120.80(14) . . ?
C8_1 C9_1 H013_1 119.6 . . ?
C10_1 C9_1 H013_1 119.6 . . ?
C9_1 C10_1 C11_1 121.01(16) . . ?
C9_1 C10_1 H00X_1 119.5 . . ?
C11_1 C10_1 H00X_1 119.5 . . ?
C6_1 C11_1 C10_1 116.74(15) . . ?
C6_1 C11_1 C25_1 122.32(12) . . ?
C10_1 C11_1 C25_1 120.86(14) . . ?
C17_1 C12_1 C13_1 123.13(11) . . ?
C17_1 C12_1 N5_1 118.37(11) . . ?
C13_1 C12_1 N5_1 118.50(11) . . ?
C14_1 C13_1 C12_1 116.92(12) . . ?
C14_1 C13_1 C18_1 121.20(12) . . ?
C12_1 C13_1 C18_1 121.85(11) . . ?
C15_1 C14_1 C13_1 121.24(14) . . ?
C15_1 C14_1 H14_1 119.4 . . ?
C13_1 C14_1 H14_1 119.4 . . ?
C16_1 C15_1 C14_1 120.30(13) . . ?
C16_1 C15_1 H15_1 119.9 . . ?
C14_1 C15_1 H15_1 119.9 . . ?
C15_1 C16_1 C17_1 121.24(13) . . ?
C15_1 C16_1 H16_1 119.4 . . ?
C17_1 C16_1 H16_1 119.4 . . ?
C16_1 C17_1 C12_1 117.17(12) . . ?
C16_1 C17_1 C21_1 119.83(12) . . ?
C12_1 C17_1 C21_1 122.94(11) . . ?
C13_1 C18_1 C20_1 112.75(12) . . ?
C13_1 C18_1 C19_1 110.36(12) . . ?
C20_1 C18_1 C19_1 111.24(11) . . ?
C13_1 C18_1 H18_1 107.4 . . ?
C20_1 C18_1 H18_1 107.4 . . ?
C19_1 C18_1 H18_1 107.4 . . ?
C18_1 C19_1 H00N_1 109.5 . . ?
C18_1 C19_1 H00P_1 109.5 . . ?
H00N_1 C19_1 H00P_1 109.5 . . ?
C18_1 C19_1 H19_1 109.5 . . ?
H00N_1 C19_1 H19_1 109.5 . . ?
H00P_1 C19_1 H19_1 109.5 . . ?
C18_1 C20_1 H00B_1 109.5 . . ?
C18_1 C20_1 H00C_1 109.5 . . ?
H00B_1 C20_1 H00C_1 109.5 . . ?
C18_1 C20_1 H00E_1 109.5 . . ?
H00B_1 C20_1 H00E_1 109.5 . . ?
H00C_1 C20_1 H00E_1 109.5 . . ?
C17_1 C21_1 C24_1 113.17(12) . . ?
C17_1 C21_1 C22_1 108.89(11) . . ?
C24_1 C21_1 C22_1 110.44(12) . . ?
C17_1 C21_1 H21_1 108.1 . . ?
C24_1 C21_1 H21_1 108.1 . . ?
C22_1 C21_1 H21_1 108.1 . . ?
C21_1 C22_1 H00R_1 109.5 . . ?
C21_1 C22_1 H22_1 109.5 . . ?
H00R_1 C22_1 H22_1 109.5 . . ?
C21_1 C22_1 H00T_1 109.5 . . ?
H00R_1 C22_1 H00T_1 109.5 . . ?
H22_1 C22_1 H00T_1 109.5 . . ?
C21_1 C24_1 H00F_1 109.5 . . ?
C21_1 C24_1 H00I_1 109.5 . . ?
H00F_1 C24_1 H00I_1 109.5 . . ?
C21_1 C24_1 H00M_1 109.5 . . ?
H00F_1 C24_1 H00M_1 109.5 . . ?
H00I_1 C24_1 H00M_1 109.5 . . ?
C11_1 C25_1 C27_1 112.60(14) . . ?
C11_1 C25_1 C26_1 110.17(12) . . ?
C27_1 C25_1 C26_1 109.50(12) . . ?
C11_1 C25_1 H25_1 108.1 . . ?
C27_1 C25_1 H25_1 108.1 . . ?
C26_1 C25_1 H25_1 108.1 . . ?
C25_1 C26_1 H00U_1 109.5 . . ?
C25_1 C26_1 H00V_1 109.5 . . ?
H00U_1 C26_1 H00V_1 109.5 . . ?
C25_1 C26_1 H00W_1 109.5 . . ?
H00U_1 C26_1 H00W_1 109.5 . . ?
H00V_1 C26_1 H00W_1 109.5 . . ?
C25_1 C27_1 H00Y_1 109.5 . . ?
C25_1 C27_1 H00Z_1 109.5 . . ?
H00Y_1 C27_1 H00Z_1 109.5 . . ?
C25_1 C27_1 H010_1 109.5 . . ?
H00Y_1 C27_1 H010_1 109.5 . . ?
H00Z_1 C27_1 H010_1 109.5 . . ?
C30_51 C28_51 C7_1 112.5(13) . . ?
C30_51 C28_51 C29_51 112.5(10) . . ?
C7_1 C28_51 C29_51 111.4(12) . . ?
C30_51 C28_51 H012_51 106.6 . . ?
C7_1 C28_51 H012_51 106.6 . . ?
C29_51 C28_51 H012_51 106.6 . . ?
C28_51 C29_51 H01N_51 109.5 . . ?
C28_51 C29_51 H01O_51 109.5 . . ?
H01N_51 C29_51 H01O_51 109.5 . . ?
C28_51 C29_51 H01P_51 109.5 . . ?
H01N_51 C29_51 H01P_51 109.5 . . ?
H01O_51 C29_51 H01P_51 109.5 . . ?
C28_51 C30_51 H01K_51 109.5 . . ?
C28_51 C30_51 H01L_51 109.5 . . ?
H01K_51 C30_51 H01L_51 109.5 . . ?
C28_51 C30_51 H01M_51 109.5 . . ?
H01K_51 C30_51 H01M_51 109.5 . . ?
H01L_51 C30_51 H01M_51 109.5 . . ?
C7_1 C28_52 C29_52 108.3(6) . . ?
C7_1 C28_52 C30_52 113.8(6) . . ?
C29_52 C28_52 C30_52 110.2(5) . . ?
C7_1 C28_52 H012_52 108.1 . . ?
C29_52 C28_52 H012_52 108.1 . . ?
C30_52 C28_52 H012_52 108.1 . . ?
C28_52 C29_52 H01N_52 109.5 . . ?
C28_52 C29_52 H01O_52 109.5 . . ?
H01N_52 C29_52 H01O_52 109.5 . . ?
C28_52 C29_52 H01P_52 109.5 . . ?
H01N_52 C29_52 H01P_52 109.5 . . ?
H01O_52 C29_52 H01P_52 109.5 . . ?
C28_52 C30_52 H01K_52 109.5 . . ?
C28_52 C30_52 H01L_52 109.5 . . ?
H01K_52 C30_52 H01L_52 109.5 . . ?
C28_52 C30_52 H01M_52 109.5 . . ?
H01K_52 C30_52 H01M_52 109.5 . . ?
H01L_52 C30_52 H01M_52 109.5 . . ?
C2_2 N1_2 Ni1_3 170.09(10) . . ?
N1_2 C2_2 B3_2 178.77(14) . . ?
C4_22 B3_2 C2_2 108.9(3) . . ?
C2_2 B3_2 C4_21 104.7(10) . . ?
C2_2 B3_2 H3A_2 110.8 . . ?
C4_21 B3_2 H3A_2 110.8 . . ?
C2_2 B3_2 H3B_2 110.8 . . ?
C4_21 B3_2 H3B_2 110.8 . . ?
H3A_2 B3_2 H3B_2 108.9 . . ?
N5_21 C4_21 B3_2 176(3) . . ?
N5_22 C4_22 B3_2 179.3(6) . . ?
N1_2 Ni1_3 O2_31 166.8(2) . . ?
N1_2 Ni1_3 O2_32 170.4(2) . . ?
N1_2 Ni1_3 C1_1 96.99(5) . . ?
O2_31 Ni1_3 C1_1 91.30(11) . . ?
O2_32 Ni1_3 C1_1 89.48(13) . . ?
N1_2 Ni1_3 O2_31 91.77(11) . 3_666 ?
O2_31 Ni1_3 O2_31 81.71(15) . 3_666 ?
C1_1 Ni1_3 O2_31 167.77(19) . 3_666 ?
N1_2 Ni1_3 O2_32 90.93(13) . 3_666 ?
O2_31 Ni1_3 O2_32 79.47(15) . 3_666 ?
O2_32 Ni1_3 O2_32 83.8(2) . 3_666 ?
C1_1 Ni1_3 O2_32 168.4(2) . 3_666 ?
O2_31 Ni1_3 O2_32 17.01(13) 3_666 3_666 ?
N1_2 Ni1_3 Ni1_3 131.34(3) . 3_666 ?
O2_31 Ni1_3 Ni1_3 41.14(10) . 3_666 ?
C1_1 Ni1_3 Ni1_3 131.65(4) . 3_666 ?
O2_31 Ni1_3 Ni1_3 40.58(10) 3_666 3_666 ?
Ni1_3 O2_31 Ni1_3 98.29(15) . 3_666 ?
Ni1_3 O2_31 H2_31 130.9 . . ?
Ni1_3 O2_31 H2_31 130.9 3_666 . ?
Ni1_3 O2_32 Ni1_3 96.2(2) . 3_666 ?
Ni1_3 O2_32 H2_32 131.9 . . ?
Ni1_3 O2_32 H2_32 131.9 3_666 . ?
O5_4 C1_4 C2_4 110.10(15) . . ?
O5_4 C1_4 H01A_4 109.6 . . ?
C2_4 C1_4 H01A_4 109.6 . . ?
O5_4 C1_4 H01B_4 109.6 . . ?
C2_4 C1_4 H01B_4 109.6 . . ?
H01A_4 C1_4 H01B_4 108.2 . . ?
O3_4 C2_4 C1_4 111.72(15) . . ?
O3_4 C2_4 H01C_4 109.3 . . ?
C1_4 C2_4 H01C_4 109.3 . . ?
O3_4 C2_4 H01D_4 109.3 . . ?
C1_4 C2_4 H01D_4 109.3 . . ?
H01C_4 C2_4 H01D_4 107.9 . . ?
C2_4 O3_4 C4_4 110.22(14) . . ?
O3_4 C4_4 H01H_4 109.5 . . ?
O3_4 C4_4 H01I_4 109.5 . . ?
H01H_4 C4_4 H01I_4 109.5 . . ?
O3_4 C4_4 H01J_4 109.5 . . ?
H01H_4 C4_4 H01J_4 109.5 . . ?
H01I_4 C4_4 H01J_4 109.5 . . ?
C1_4 O5_4 C6_4 112.17(15) . . ?
O5_4 C6_4 H01E_4 109.5 . . ?
O5_4 C6_4 H01F_4 109.5 . . ?
H01E_4 C6_4 H01F_4 109.5 . . ?
O5_4 C6_4 H01G_4 109.5 . . ?
H01E_4 C6_4 H01G_4 109.5 . . ?
H01F_4 C6_4 H01G_4 109.5 . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_Compound_7d
_database_code_depnum_ccdc_archive 'CCDC 2328067'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_vrf_PLAT420_Compound_7d         
;
PROBLEM: D-H Bond Without Acceptor  O3_9     --H3_9     .     Please Check 
RESPONSE: The OH-Group is bound at the metal and due to steric hindrance
no H-Bonding is possible.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H49 N6 Ni O, C4 N4 B'
_chemical_formula_sum            'C31 H49 B N10 Ni O'
_chemical_formula_weight         647.32

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.38550(10)
_cell_length_b                   24.4893(3)
_cell_length_c                   16.2200(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.3160(10)
_cell_angle_gamma                90
_cell_volume                     3655.60(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22399
_cell_measurement_theta_min      2.8080
_cell_measurement_theta_max      76.5740

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.056
_shelx_estimated_absorpt_T_min   0.729
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_T_min  0.57477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            50202
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.778
_diffrn_reflns_theta_max         77.684
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.857
_reflns_number_total             13078
_reflns_number_gt                11959
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_max     0.680
_reflns_Friedel_fraction_full    0.706

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+1.0464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4196 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13078
_refine_ls_number_parameters     819
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B1_1 B 1.1691(5) 0.8418(2) 1.1746(3) 0.0341(9) Uani 1 1 d . . . . .
C2_1 C 1.3089(4) 0.80751(18) 1.2190(2) 0.0323(8) Uani 1 1 d . . . . .
N3_1 N 1.4065(4) 0.78157(17) 1.2501(2) 0.0396(8) Uani 1 1 d . . . . .
C4_1 C 1.0279(5) 0.80549(19) 1.1710(3) 0.0399(9) Uani 1 1 d . . . . .
N5_1 N 0.9276(5) 0.7795(2) 1.1690(3) 0.0560(11) Uani 1 1 d . . . . .
C6_1 C 1.1545(4) 0.8948(2) 1.2274(3) 0.0433(10) Uani 1 1 d . . . . .
N7_1 N 1.1441(5) 0.9323(2) 1.2683(4) 0.0653(14) Uani 1 1 d . . . . .
C8_1 C 1.1910(5) 0.8554(2) 1.0813(3) 0.0465(11) Uani 1 1 d . . . . .
N9_1 N 1.2081(6) 0.8630(2) 1.0142(3) 0.0670(14) Uani 1 1 d . . . . .
B1_2 B 0.3030(5) 0.4747(2) 0.3861(3) 0.0347(10) Uani 1 1 d . . . . .
C2_2 C 0.2944(5) 0.4717(2) 0.4825(3) 0.0428(10) Uani 1 1 d . . . . .
N3_2 N 0.2852(5) 0.4684(2) 0.5516(3) 0.0600(12) Uani 1 1 d . . . . .
C4_2 C 0.4413(5) 0.50986(19) 0.3754(3) 0.0385(9) Uani 1 1 d . . . . .
N5_2 N 0.5411(5) 0.5345(2) 0.3687(3) 0.0526(10) Uani 1 1 d . . . . .
C6_2 C 0.1582(4) 0.50422(19) 0.3373(2) 0.0337(8) Uani 1 1 d . . . . .
N7_2 N 0.0567(4) 0.52576(18) 0.3024(2) 0.0406(8) Uani 1 1 d . . . . .
C8_2 C 0.3181(5) 0.4151(2) 0.3501(3) 0.0421(10) Uani 1 1 d . . . . .
N9_2 N 0.3305(5) 0.3720(2) 0.3238(4) 0.0639(13) Uani 1 1 d . . . . .
C1_3 C 0.6017(4) 0.60370(16) 1.0431(2) 0.0263(7) Uani 1 1 d . . . . .
N2_3 N 0.6915(3) 0.57295(15) 1.10027(19) 0.0304(6) Uani 1 1 d . . . . .
C3_3 C 0.7891(4) 0.60554(19) 1.1538(3) 0.0375(9) Uani 1 1 d . . . . .
H3_3 H 0.862664 0.593382 1.198939 0.045 Uiso 1 1 calc R U . . .
C4_3 C 0.7602(4) 0.6573(2) 1.1302(3) 0.0366(9) Uani 1 1 d . . . . .
H4_3 H 0.808864 0.688990 1.155283 0.044 Uiso 1 1 calc R U . . .
N5_3 N 0.6451(3) 0.65573(14) 1.06167(19) 0.0294(7) Uani 1 1 d . . . . .
C6_3 C 0.5844(4) 0.70486(17) 1.0144(3) 0.0321(8) Uani 1 1 d . . . . .
H6_3 H 0.500255 0.693258 0.969981 0.038 Uiso 1 1 calc R U . . .
C7_3 C 0.6995(5) 0.7301(2) 0.9709(3) 0.0401(9) Uani 1 1 d . . . . .
H7A_3 H 0.659170 0.762572 0.939349 0.060 Uiso 1 1 calc R U . . .
H7B_3 H 0.728217 0.703425 0.932183 0.060 Uiso 1 1 calc R U . . .
H7C_3 H 0.784601 0.740511 1.013258 0.060 Uiso 1 1 calc R U . . .
C8_3 C 0.5301(5) 0.74590(19) 1.0709(3) 0.0433(10) Uani 1 1 d . . . . .
H8A_3 H 0.480567 0.775866 1.036696 0.065 Uiso 1 1 calc R U . . .
H8B_3 H 0.612475 0.760417 1.111582 0.065 Uiso 1 1 calc R U . . .
H8C_3 H 0.461942 0.727977 1.100877 0.065 Uiso 1 1 calc R U . . .
C9_3 C 0.6975(4) 0.51300(19) 1.0992(3) 0.0358(9) Uani 1 1 d . . . . .
H9_3 H 0.616493 0.499891 1.054013 0.043 Uiso 1 1 calc R U . . .
C10_3 C 0.8402(6) 0.4949(2) 1.0760(4) 0.0524(12) Uani 1 1 d . . . . .
H10A_3 H 0.834735 0.455996 1.061593 0.079 Uiso 1 1 calc R U . . .
H10B_3 H 0.920245 0.500995 1.123882 0.079 Uiso 1 1 calc R U . . .
H10C_3 H 0.857377 0.516099 1.027625 0.079 Uiso 1 1 calc R U . . .
C11_3 C 0.6736(5) 0.4897(2) 1.1817(3) 0.0459(10) Uani 1 1 d . . . . .
H11A_3 H 0.675974 0.449744 1.179363 0.069 Uiso 1 1 calc R U . . .
H11B_3 H 0.578907 0.501669 1.191908 0.069 Uiso 1 1 calc R U . . .
H11C_3 H 0.750450 0.502632 1.227478 0.069 Uiso 1 1 calc R U . . .
C4_4 C 0.3502(4) 0.54331(17) 1.0321(2) 0.0283(8) Uani 1 1 d . . . . .
N5_4 N 0.3135(4) 0.48969(15) 1.0374(2) 0.0335(7) Uani 1 1 d . . . . .
C6_4 C 0.2430(5) 0.4816(2) 1.1038(3) 0.0460(11) Uani 1 1 d . . . . .
H6_4 H 0.207342 0.447842 1.120308 0.055 Uiso 1 1 calc R U . . .
C7_4 C 0.2345(5) 0.5300(2) 1.1401(3) 0.0462(11) Uani 1 1 d . . . . .
H7_4 H 0.191402 0.537280 1.187337 0.055 Uiso 1 1 calc R U . . .
N8_4 N 0.3001(4) 0.56765(16) 1.0963(2) 0.0333(7) Uani 1 1 d . . . . .
C9_4 C 0.3119(5) 0.6264(2) 1.1188(3) 0.0367(9) Uani 1 1 d . . . . .
H9_4 H 0.354316 0.645882 1.075172 0.044 Uiso 1 1 calc R U . . .
C10_4 C 0.4154(5) 0.6335(2) 1.2034(3) 0.0440(10) Uani 1 1 d . . . . .
H10A_4 H 0.426584 0.672485 1.216821 0.066 Uiso 1 1 calc R U . . .
H10B_4 H 0.510294 0.617879 1.200221 0.066 Uiso 1 1 calc R U . . .
H10C_4 H 0.375752 0.614781 1.247276 0.066 Uiso 1 1 calc R U . . .
C11_4 C 0.1635(5) 0.6506(3) 1.1192(3) 0.0503(12) Uani 1 1 d . . . . .
H11A_4 H 0.172758 0.690138 1.128318 0.075 Uiso 1 1 calc R U . . .
H11B_4 H 0.122745 0.633997 1.164408 0.075 Uiso 1 1 calc R U . . .
H11C_4 H 0.098948 0.643468 1.065022 0.075 Uiso 1 1 calc R U . . .
C12_4 C 0.3359(5) 0.44570(19) 0.9795(3) 0.0381(9) Uani 1 1 d . . . . .
H12_4 H 0.397378 0.460390 0.940733 0.046 Uiso 1 1 calc R U . . .
C13_4 C 0.4155(6) 0.3975(2) 1.0269(4) 0.0547(13) Uani 1 1 d . . . . .
H13A_4 H 0.429523 0.368980 0.986802 0.082 Uiso 1 1 calc R U . . .
H13B_4 H 0.357905 0.382806 1.066121 0.082 Uiso 1 1 calc R U . . .
H13C_4 H 0.510279 0.409539 1.058301 0.082 Uiso 1 1 calc R U . . .
C14_4 C 0.1896(6) 0.4286(2) 0.9265(3) 0.0503(12) Uani 1 1 d . . . . .
H14A_4 H 0.205250 0.401061 0.885341 0.075 Uiso 1 1 calc R U . . .
H14B_4 H 0.141373 0.460530 0.897041 0.075 Uiso 1 1 calc R U . . .
H14C_4 H 0.128347 0.413196 0.963183 0.075 Uiso 1 1 calc R U . . .
C1_5 C 0.3073(4) 0.55231(16) 0.8586(2) 0.0272(7) Uani 1 1 d . . . . .
N2_5 N 0.1655(3) 0.56575(15) 0.8364(2) 0.0323(7) Uani 1 1 d . . . . .
C3_5 C 0.1056(4) 0.5436(2) 0.7585(3) 0.0412(10) Uani 1 1 d . . . . .
H3_5 H 0.008189 0.547515 0.729035 0.049 Uiso 1 1 calc R U . . .
C4_5 C 0.2115(4) 0.5157(2) 0.7330(3) 0.0398(10) Uani 1 1 d . . . . .
H4_5 H 0.203637 0.495992 0.681903 0.048 Uiso 1 1 calc R U . . .
N5_5 N 0.3349(3) 0.52109(14) 0.79519(19) 0.0300(7) Uani 1 1 d . . . . .
C6_5 C 0.4769(4) 0.49551(18) 0.7910(3) 0.0335(8) Uani 1 1 d . . . . .
H6_5 H 0.542503 0.500107 0.847136 0.040 Uiso 1 1 calc R U . . .
C7_5 C 0.5467(5) 0.5243(2) 0.7255(3) 0.0392(9) Uani 1 1 d . . . . .
H7A_5 H 0.640808 0.507345 0.724100 0.059 Uiso 1 1 calc R U . . .
H7B_5 H 0.561138 0.562966 0.740332 0.059 Uiso 1 1 calc R U . . .
H7C_5 H 0.483108 0.521026 0.670115 0.059 Uiso 1 1 calc R U . . .
C8_5 C 0.4582(6) 0.4350(2) 0.7735(3) 0.0450(10) Uani 1 1 d . . . . .
H8A_5 H 0.553881 0.417956 0.777750 0.067 Uiso 1 1 calc R U . . .
H8B_5 H 0.400998 0.429490 0.716724 0.067 Uiso 1 1 calc R U . . .
H8C_5 H 0.407743 0.418326 0.814628 0.067 Uiso 1 1 calc R U . . .
C9_5 C 0.0897(5) 0.6020(2) 0.8868(3) 0.0405(10) Uani 1 1 d . . . . .
H9_5 H 0.122950 0.592139 0.947369 0.049 Uiso 1 1 calc R U . . .
C10_5 C 0.1324(7) 0.6608(2) 0.8760(4) 0.0584(14) Uani 1 1 d . . . . .
H10A_5 H 0.097080 0.683768 0.917319 0.088 Uiso 1 1 calc R U . . .
H10B_5 H 0.089238 0.673219 0.819160 0.088 Uiso 1 1 calc R U . . .
H10C_5 H 0.238434 0.663585 0.884649 0.088 Uiso 1 1 calc R U . . .
C11_5 C -0.0728(6) 0.5943(4) 0.8651(5) 0.082(2) Uani 1 1 d . . . . .
H11A_5 H -0.117922 0.613500 0.906442 0.123 Uiso 1 1 calc R U . . .
H11B_5 H -0.095649 0.555292 0.865944 0.123 Uiso 1 1 calc R U . . .
H11C_5 H -0.110344 0.609119 0.808954 0.123 Uiso 1 1 calc R U . . .
C1_6 C 0.1433(4) 0.21058(17) 0.4892(2) 0.0279(7) Uani 1 1 d . . . . .
N2_6 N 0.1869(3) 0.15856(14) 0.5063(2) 0.0310(7) Uani 1 1 d . . . . .
C3_6 C 0.2996(4) 0.1567(2) 0.5760(3) 0.0381(9) Uani 1 1 d . . . . .
H3_6 H 0.347679 0.124801 0.600665 0.046 Uiso 1 1 calc R U . . .
C4_6 C 0.3278(4) 0.2078(2) 0.6020(3) 0.0396(10) Uani 1 1 d . . . . .
H4_6 H 0.400085 0.219366 0.648161 0.047 Uiso 1 1 calc R U . . .
N5_6 N 0.2305(3) 0.24113(15) 0.5481(2) 0.0320(7) Uani 1 1 d . . . . .
C6_6 C 0.2311(4) 0.30122(18) 0.5530(3) 0.0356(9) Uani 1 1 d . . . . .
H6_6 H 0.156897 0.315441 0.505005 0.043 Uiso 1 1 calc R U . . .
C7_6 C 0.3784(5) 0.3230(2) 0.5440(3) 0.0481(11) Uani 1 1 d . . . . .
H7A_6 H 0.376019 0.362992 0.543287 0.072 Uiso 1 1 calc R U . . .
H7B_6 H 0.401958 0.309603 0.491276 0.072 Uiso 1 1 calc R U . . .
H7C_6 H 0.452471 0.310434 0.591413 0.072 Uiso 1 1 calc R U . . .
C8_6 C 0.1889(6) 0.3197(2) 0.6339(3) 0.0479(11) Uani 1 1 d . . . . .
H8A_6 H 0.187071 0.359725 0.635612 0.072 Uiso 1 1 calc R U . . .
H8B_6 H 0.259877 0.305992 0.681909 0.072 Uiso 1 1 calc R U . . .
H8C_6 H 0.092298 0.305486 0.636550 0.072 Uiso 1 1 calc R U . . .
C9_6 C 0.1298(4) 0.10964(18) 0.4567(3) 0.0338(8) Uani 1 1 d . . . . .
H9_6 H 0.046766 0.121309 0.411617 0.041 Uiso 1 1 calc R U . . .
C10_6 C 0.2466(5) 0.0852(2) 0.4147(3) 0.0422(10) Uani 1 1 d . . . . .
H10A_6 H 0.207885 0.052912 0.382285 0.063 Uiso 1 1 calc R U . . .
H10B_6 H 0.330638 0.074723 0.457861 0.063 Uiso 1 1 calc R U . . .
H10C_6 H 0.276648 0.112310 0.377061 0.063 Uiso 1 1 calc R U . . .
C11_6 C 0.0742(5) 0.0677(2) 0.5112(3) 0.0419(10) Uani 1 1 d . . . . .
H11A_6 H 0.032447 0.036740 0.476446 0.063 Uiso 1 1 calc R U . . .
H11B_6 H -0.000677 0.084326 0.537642 0.063 Uiso 1 1 calc R U . . .
H11C_6 H 0.154658 0.054954 0.554899 0.063 Uiso 1 1 calc R U . . .
C1_7 C -0.1139(4) 0.26750(16) 0.4767(2) 0.0266(7) Uani 1 1 d . . . . .
N2_7 N -0.1628(3) 0.24176(15) 0.5405(2) 0.0311(7) Uani 1 1 d . . . . .
C3_7 C -0.2336(5) 0.2781(2) 0.5837(3) 0.0424(11) Uani 1 1 d . . . . .
H3_7 H -0.277071 0.269739 0.630413 0.051 Uiso 1 1 calc R U . . .
C4_7 C -0.2299(5) 0.3272(2) 0.5478(3) 0.0414(10) Uani 1 1 d . . . . .
H4_7 H -0.269933 0.360224 0.564061 0.050 Uiso 1 1 calc R U . . .
N5_7 N -0.1562(3) 0.32053(15) 0.4823(2) 0.0304(7) Uani 1 1 d . . . . .
C6_7 C -0.1356(4) 0.36513(17) 0.4246(2) 0.0325(8) Uani 1 1 d . . . . .
H6_7 H -0.070596 0.351687 0.386904 0.039 Uiso 1 1 calc R U . . .
C7_7 C -0.0640(5) 0.4140(2) 0.4731(3) 0.0457(11) Uani 1 1 d . . . . .
H7A_7 H -0.050267 0.442930 0.433672 0.069 Uiso 1 1 calc R U . . .
H7B_7 H 0.030574 0.403176 0.506318 0.069 Uiso 1 1 calc R U . . .
H7C_7 H -0.125992 0.427498 0.510781 0.069 Uiso 1 1 calc R U . . .
C8_7 C -0.2830(5) 0.3799(2) 0.3701(3) 0.0454(11) Uani 1 1 d . . . . .
H8A_7 H -0.270639 0.410167 0.332577 0.068 Uiso 1 1 calc R U . . .
H8B_7 H -0.350108 0.390951 0.406378 0.068 Uiso 1 1 calc R U . . .
H8C_7 H -0.322615 0.348153 0.336589 0.068 Uiso 1 1 calc R U . . .
C9_7 C -0.1473(5) 0.18359(19) 0.5621(3) 0.0355(9) Uani 1 1 d . . . . .
H9_7 H -0.102380 0.164894 0.518647 0.043 Uiso 1 1 calc R U . . .
C10_7 C -0.0456(5) 0.1767(2) 0.6475(3) 0.0452(11) Uani 1 1 d . . . . .
H10A_7 H -0.036459 0.137837 0.661910 0.068 Uiso 1 1 calc R U . . .
H10B_7 H -0.085515 0.196304 0.690505 0.068 Uiso 1 1 calc R U . . .
H10C_7 H 0.050282 0.191567 0.644712 0.068 Uiso 1 1 calc R U . . .
C11_7 C -0.2953(5) 0.1571(2) 0.5620(3) 0.0466(11) Uani 1 1 d . . . . .
H11A_7 H -0.283288 0.117429 0.567922 0.070 Uiso 1 1 calc R U . . .
H11B_7 H -0.361710 0.165384 0.508892 0.070 Uiso 1 1 calc R U . . .
H11C_7 H -0.335392 0.171459 0.608975 0.070 Uiso 1 1 calc R U . . .
C1_8 C -0.1520(4) 0.25875(16) 0.3024(2) 0.0273(7) Uani 1 1 d . . . . .
N2_8 N -0.1279(3) 0.28886(15) 0.23679(19) 0.0290(7) Uani 1 1 d . . . . .
C3_8 C -0.2514(5) 0.2914(2) 0.1741(3) 0.0402(10) Uani 1 1 d . . . . .
H3_8 H -0.261303 0.310266 0.122093 0.048 Uiso 1 1 calc R U . . .
C4_8 C -0.3544(5) 0.2622(2) 0.2011(3) 0.0439(11) Uani 1 1 d . . . . .
H4_8 H -0.451072 0.256214 0.171621 0.053 Uiso 1 1 calc R U . . .
N5_8 N -0.2926(3) 0.24244(16) 0.2801(2) 0.0336(7) Uani 1 1 d . . . . .
C6_8 C -0.3658(4) 0.2063(2) 0.3319(3) 0.0384(9) Uani 1 1 d . . . . .
H6_8 H -0.331714 0.216751 0.392172 0.046 Uiso 1 1 calc R U . . .
C7_8 C -0.3193(6) 0.1474(2) 0.3215(3) 0.0496(11) Uani 1 1 d . . . . .
H7A_8 H -0.352331 0.124288 0.363421 0.074 Uiso 1 1 calc R U . . .
H7B_8 H -0.213211 0.145591 0.329525 0.074 Uiso 1 1 calc R U . . .
H7C_8 H -0.362654 0.134497 0.264972 0.074 Uiso 1 1 calc R U . . .
C8_8 C -0.5290(6) 0.2135(3) 0.3109(5) 0.0726(19) Uani 1 1 d . . . . .
H8A_8 H -0.573052 0.194081 0.352467 0.109 Uiso 1 1 calc R U . . .
H8B_8 H -0.566927 0.198535 0.254788 0.109 Uiso 1 1 calc R U . . .
H8C_8 H -0.552855 0.252387 0.311704 0.109 Uiso 1 1 calc R U . . .
C9_8 C 0.0100(4) 0.31669(17) 0.2322(2) 0.0312(8) Uani 1 1 d . . . . .
H9_8 H 0.076177 0.313440 0.288352 0.037 Uiso 1 1 calc R U . . .
C10_8 C 0.0845(5) 0.2903(2) 0.1670(3) 0.0411(10) Uani 1 1 d . . . . .
H10A_8 H 0.175573 0.309541 0.165590 0.062 Uiso 1 1 calc R U . . .
H10B_8 H 0.020567 0.292429 0.111492 0.062 Uiso 1 1 calc R U . . .
H10C_8 H 0.105382 0.251937 0.181795 0.062 Uiso 1 1 calc R U . . .
C11_8 C -0.0188(5) 0.37717(19) 0.2137(3) 0.0385(9) Uani 1 1 d . . . . .
H11A_8 H 0.072523 0.395464 0.209821 0.058 Uiso 1 1 calc R U . . .
H11B_8 H -0.059439 0.393694 0.259036 0.058 Uiso 1 1 calc R U . . .
H11C_8 H -0.087979 0.381220 0.160309 0.058 Uiso 1 1 calc R U . . .
Ni1_9 Ni -0.00865(6) 0.23620(2) 0.39934(3) 0.02460(14) Uani 1 1 d . . . . .
Ni2_9 Ni 0.44944(6) 0.57732(2) 0.95412(3) 0.02362(14) Uani 1 1 d . . . . .
O3_9 O 0.0873(3) 0.20452(14) 0.31888(18) 0.0385(7) Uani 1 1 d . . . . .
H3_9 H 0.176772 0.202425 0.338901 0.058 Uiso 1 1 calc R U . . .
O4_9 O 0.5402(3) 0.61238(13) 0.87421(18) 0.0372(6) Uani 1 1 d . . . . .
H4_9 H 0.630655 0.612157 0.891274 0.056 Uiso 1 1 calc R U . . .


_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
B1_1 C6_1 1.576(7) . ?
B1_1 C4_1 1.588(7) . ?
B1_1 C8_1 1.601(7) . ?
B1_1 C2_1 1.604(6) . ?
C2_1 N3_1 1.148(6) . ?
C4_1 N5_1 1.132(6) . ?
C6_1 N7_1 1.148(7) . ?
C8_1 N9_1 1.147(7) . ?
B1_2 C2_2 1.583(6) . ?
B1_2 C8_2 1.588(7) . ?
B1_2 C4_2 1.596(7) . ?
B1_2 C6_2 1.605(6) . ?
C2_2 N3_2 1.144(6) . ?
C4_2 N5_2 1.137(6) . ?
C6_2 N7_2 1.137(6) . ?
C8_2 N9_2 1.152(7) . ?
C1_3 N2_3 1.353(5) . ?
C1_3 N5_3 1.354(5) . ?
C1_3 Ni2_9 1.932(4) . ?
N2_3 C3_3 1.385(5) . ?
N2_3 C9_3 1.469(6) . ?
C3_3 C4_3 1.337(7) . ?
C3_3 H3_3 0.9500 . ?
C4_3 N5_3 1.390(5) . ?
C4_3 H4_3 0.9500 . ?
N5_3 C6_3 1.480(5) . ?
C6_3 C8_3 1.515(6) . ?
C6_3 C7_3 1.531(6) . ?
C6_3 H6_3 1.0000 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 C11_3 1.512(6) . ?
C9_3 C10_3 1.526(6) . ?
C9_3 H9_3 1.0000 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C4_4 N8_4 1.361(5) . ?
C4_4 N5_4 1.365(6) . ?
C4_4 Ni2_9 1.904(4) . ?
N5_4 C6_4 1.384(6) . ?
N5_4 C12_4 1.471(6) . ?
C6_4 C7_4 1.335(8) . ?
C6_4 H6_4 0.9500 . ?
C7_4 N8_4 1.381(6) . ?
C7_4 H7_4 0.9500 . ?
N8_4 C9_4 1.482(6) . ?
C9_4 C11_4 1.515(6) . ?
C9_4 C10_4 1.527(6) . ?
C9_4 H9_4 1.0000 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 C13_4 1.523(7) . ?
C12_4 C14_4 1.529(6) . ?
C12_4 H12_4 1.0000 . ?
C13_4 H13A_4 0.9800 . ?
C13_4 H13B_4 0.9800 . ?
C13_4 H13C_4 0.9800 . ?
C14_4 H14A_4 0.9800 . ?
C14_4 H14B_4 0.9800 . ?
C14_4 H14C_4 0.9800 . ?
C1_5 N5_5 1.347(5) . ?
C1_5 N2_5 1.350(5) . ?
C1_5 Ni2_9 1.935(4) . ?
N2_5 C3_5 1.388(5) . ?
N2_5 C9_5 1.481(6) . ?
C3_5 C4_5 1.337(7) . ?
C3_5 H3_5 0.9500 . ?
C4_5 N5_5 1.384(5) . ?
C4_5 H4_5 0.9500 . ?
N5_5 C6_5 1.485(5) . ?
C6_5 C8_5 1.513(6) . ?
C6_5 C7_5 1.526(6) . ?
C6_5 H6_5 1.0000 . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 C11_5 1.508(7) . ?
C9_5 C10_5 1.514(8) . ?
C9_5 H9_5 1.0000 . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C11_5 H11A_5 0.9800 . ?
C11_5 H11B_5 0.9800 . ?
C11_5 H11C_5 0.9800 . ?
C1_6 N2_6 1.350(5) . ?
C1_6 N5_6 1.355(5) . ?
C1_6 Ni1_9 1.933(4) . ?
N2_6 C3_6 1.390(5) . ?
N2_6 C9_6 1.483(5) . ?
C3_6 C4_6 1.330(7) . ?
C3_6 H3_6 0.9500 . ?
C4_6 N5_6 1.397(5) . ?
C4_6 H4_6 0.9500 . ?
N5_6 C6_6 1.474(6) . ?
C6_6 C8_6 1.512(7) . ?
C6_6 C7_6 1.516(6) . ?
C6_6 H6_6 1.0000 . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 C11_6 1.513(6) . ?
C9_6 C10_6 1.522(6) . ?
C9_6 H9_6 1.0000 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
C11_6 H11A_6 0.9800 . ?
C11_6 H11B_6 0.9800 . ?
C11_6 H11C_6 0.9800 . ?
C1_7 N2_7 1.367(5) . ?
C1_7 N5_7 1.367(5) . ?
C1_7 Ni1_9 1.903(4) . ?
N2_7 C3_7 1.380(6) . ?
N2_7 C9_7 1.467(6) . ?
C3_7 C4_7 1.341(8) . ?
C3_7 H3_7 0.9500 . ?
C4_7 N5_7 1.386(5) . ?
C4_7 H4_7 0.9500 . ?
N5_7 C6_7 1.476(5) . ?
C6_7 C7_7 1.515(6) . ?
C6_7 C8_7 1.532(6) . ?
C6_7 H6_7 1.0000 . ?
C7_7 H7A_7 0.9800 . ?
C7_7 H7B_7 0.9800 . ?
C7_7 H7C_7 0.9800 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 C10_7 1.530(6) . ?
C9_7 C11_7 1.532(6) . ?
C9_7 H9_7 1.0000 . ?
C10_7 H10A_7 0.9800 . ?
C10_7 H10B_7 0.9800 . ?
C10_7 H10C_7 0.9800 . ?
C11_7 H11A_7 0.9800 . ?
C11_7 H11B_7 0.9800 . ?
C11_7 H11C_7 0.9800 . ?
C1_8 N2_8 1.349(5) . ?
C1_8 N5_8 1.358(5) . ?
C1_8 Ni1_9 1.939(4) . ?
N2_8 C3_8 1.385(5) . ?
N2_8 C9_8 1.478(5) . ?
C3_8 C4_8 1.343(7) . ?
C3_8 H3_8 0.9500 . ?
C4_8 N5_8 1.387(6) . ?
C4_8 H4_8 0.9500 . ?
N5_8 C6_8 1.480(6) . ?
C6_8 C8_8 1.513(7) . ?
C6_8 C7_8 1.525(7) . ?
C6_8 H6_8 1.0000 . ?
C7_8 H7A_8 0.9800 . ?
C7_8 H7B_8 0.9800 . ?
C7_8 H7C_8 0.9800 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 C10_8 1.522(6) . ?
C9_8 C11_8 1.525(6) . ?
C9_8 H9_8 1.0000 . ?
C10_8 H10A_8 0.9800 . ?
C10_8 H10B_8 0.9800 . ?
C10_8 H10C_8 0.9800 . ?
C11_8 H11A_8 0.9800 . ?
C11_8 H11B_8 0.9800 . ?
C11_8 H11C_8 0.9800 . ?
Ni1_9 O3_9 1.892(3) . ?
Ni2_9 O4_9 1.891(3) . ?
O3_9 H3_9 0.8400 . ?
O4_9 H4_9 0.8400 . ?

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
C6_1 B1_1 C4_1 108.7(4) . . ?
C6_1 B1_1 C8_1 112.5(4) . . ?
C4_1 B1_1 C8_1 110.0(4) . . ?
C6_1 B1_1 C2_1 109.8(3) . . ?
C4_1 B1_1 C2_1 109.0(4) . . ?
C8_1 B1_1 C2_1 106.7(4) . . ?
N3_1 C2_1 B1_1 178.0(5) . . ?
N5_1 C4_1 B1_1 179.5(6) . . ?
N7_1 C6_1 B1_1 177.6(6) . . ?
N9_1 C8_1 B1_1 177.2(6) . . ?
C2_2 B1_2 C8_2 110.3(4) . . ?
C2_2 B1_2 C4_2 109.4(3) . . ?
C8_2 B1_2 C4_2 108.8(4) . . ?
C2_2 B1_2 C6_2 107.8(4) . . ?
C8_2 B1_2 C6_2 111.2(3) . . ?
C4_2 B1_2 C6_2 109.3(4) . . ?
N3_2 C2_2 B1_2 177.9(5) . . ?
N5_2 C4_2 B1_2 179.0(5) . . ?
N7_2 C6_2 B1_2 179.1(5) . . ?
N9_2 C8_2 B1_2 179.3(5) . . ?
N2_3 C1_3 N5_3 104.5(3) . . ?
N2_3 C1_3 Ni2_9 126.6(3) . . ?
N5_3 C1_3 Ni2_9 128.9(3) . . ?
C1_3 N2_3 C3_3 110.8(4) . . ?
C1_3 N2_3 C9_3 124.6(3) . . ?
C3_3 N2_3 C9_3 124.1(3) . . ?
C4_3 C3_3 N2_3 107.1(4) . . ?
C4_3 C3_3 H3_3 126.4 . . ?
N2_3 C3_3 H3_3 126.4 . . ?
C3_3 C4_3 N5_3 106.5(4) . . ?
C3_3 C4_3 H4_3 126.7 . . ?
N5_3 C4_3 H4_3 126.7 . . ?
C1_3 N5_3 C4_3 110.9(3) . . ?
C1_3 N5_3 C6_3 125.5(3) . . ?
C4_3 N5_3 C6_3 123.5(4) . . ?
N5_3 C6_3 C8_3 111.5(3) . . ?
N5_3 C6_3 C7_3 109.4(3) . . ?
C8_3 C6_3 C7_3 111.2(4) . . ?
N5_3 C6_3 H6_3 108.2 . . ?
C8_3 C6_3 H6_3 108.2 . . ?
C7_3 C6_3 H6_3 108.2 . . ?
C6_3 C7_3 H7A_3 109.5 . . ?
C6_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C6_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C6_3 C8_3 H8A_3 109.5 . . ?
C6_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C6_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
N2_3 C9_3 C11_3 110.7(4) . . ?
N2_3 C9_3 C10_3 109.3(4) . . ?
C11_3 C9_3 C10_3 113.5(4) . . ?
N2_3 C9_3 H9_3 107.7 . . ?
C11_3 C9_3 H9_3 107.7 . . ?
C10_3 C9_3 H9_3 107.7 . . ?
C9_3 C10_3 H10A_3 109.5 . . ?
C9_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C9_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C9_3 C11_3 H11A_3 109.5 . . ?
C9_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C9_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
N8_4 C4_4 N5_4 104.1(3) . . ?
N8_4 C4_4 Ni2_9 127.2(3) . . ?
N5_4 C4_4 Ni2_9 128.7(3) . . ?
C4_4 N5_4 C6_4 110.6(4) . . ?
C4_4 N5_4 C12_4 126.5(3) . . ?
C6_4 N5_4 C12_4 122.8(4) . . ?
C7_4 C6_4 N5_4 107.2(4) . . ?
C7_4 C6_4 H6_4 126.4 . . ?
N5_4 C6_4 H6_4 126.4 . . ?
C6_4 C7_4 N8_4 107.1(4) . . ?
C6_4 C7_4 H7_4 126.5 . . ?
N8_4 C7_4 H7_4 126.5 . . ?
C4_4 N8_4 C7_4 111.0(4) . . ?
C4_4 N8_4 C9_4 126.4(3) . . ?
C7_4 N8_4 C9_4 122.6(4) . . ?
N8_4 C9_4 C11_4 111.0(4) . . ?
N8_4 C9_4 C10_4 109.7(4) . . ?
C11_4 C9_4 C10_4 112.0(4) . . ?
N8_4 C9_4 H9_4 108.0 . . ?
C11_4 C9_4 H9_4 108.0 . . ?
C10_4 C9_4 H9_4 108.0 . . ?
C9_4 C10_4 H10A_4 109.5 . . ?
C9_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C9_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C9_4 C11_4 H11A_4 109.5 . . ?
C9_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
C9_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
N5_4 C12_4 C13_4 111.3(4) . . ?
N5_4 C12_4 C14_4 109.5(4) . . ?
C13_4 C12_4 C14_4 111.6(4) . . ?
N5_4 C12_4 H12_4 108.1 . . ?
C13_4 C12_4 H12_4 108.1 . . ?
C14_4 C12_4 H12_4 108.1 . . ?
C12_4 C13_4 H13A_4 109.5 . . ?
C12_4 C13_4 H13B_4 109.5 . . ?
H13A_4 C13_4 H13B_4 109.5 . . ?
C12_4 C13_4 H13C_4 109.5 . . ?
H13A_4 C13_4 H13C_4 109.5 . . ?
H13B_4 C13_4 H13C_4 109.5 . . ?
C12_4 C14_4 H14A_4 109.5 . . ?
C12_4 C14_4 H14B_4 109.5 . . ?
H14A_4 C14_4 H14B_4 109.5 . . ?
C12_4 C14_4 H14C_4 109.5 . . ?
H14A_4 C14_4 H14C_4 109.5 . . ?
H14B_4 C14_4 H14C_4 109.5 . . ?
N5_5 C1_5 N2_5 105.2(3) . . ?
N5_5 C1_5 Ni2_9 125.8(3) . . ?
N2_5 C1_5 Ni2_9 128.7(3) . . ?
C1_5 N2_5 C3_5 110.4(3) . . ?
C1_5 N2_5 C9_5 123.7(3) . . ?
C3_5 N2_5 C9_5 125.8(3) . . ?
C4_5 C3_5 N2_5 106.8(3) . . ?
C4_5 C3_5 H3_5 126.6 . . ?
N2_5 C3_5 H3_5 126.6 . . ?
C3_5 C4_5 N5_5 107.0(4) . . ?
C3_5 C4_5 H4_5 126.5 . . ?
N5_5 C4_5 H4_5 126.5 . . ?
C1_5 N5_5 C4_5 110.6(3) . . ?
C1_5 N5_5 C6_5 125.6(3) . . ?
C4_5 N5_5 C6_5 123.8(3) . . ?
N5_5 C6_5 C8_5 110.5(3) . . ?
N5_5 C6_5 C7_5 110.4(3) . . ?
C8_5 C6_5 C7_5 111.8(4) . . ?
N5_5 C6_5 H6_5 108.0 . . ?
C8_5 C6_5 H6_5 108.0 . . ?
C7_5 C6_5 H6_5 108.0 . . ?
C6_5 C7_5 H7A_5 109.5 . . ?
C6_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C6_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C6_5 C8_5 H8A_5 109.5 . . ?
C6_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C6_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
N2_5 C9_5 C11_5 111.7(5) . . ?
N2_5 C9_5 C10_5 109.9(4) . . ?
C11_5 C9_5 C10_5 111.8(5) . . ?
N2_5 C9_5 H9_5 107.8 . . ?
C11_5 C9_5 H9_5 107.8 . . ?
C10_5 C9_5 H9_5 107.8 . . ?
C9_5 C10_5 H10A_5 109.5 . . ?
C9_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
C9_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C9_5 C11_5 H11A_5 109.5 . . ?
C9_5 C11_5 H11B_5 109.5 . . ?
H11A_5 C11_5 H11B_5 109.5 . . ?
C9_5 C11_5 H11C_5 109.5 . . ?
H11A_5 C11_5 H11C_5 109.5 . . ?
H11B_5 C11_5 H11C_5 109.5 . . ?
N2_6 C1_6 N5_6 105.0(3) . . ?
N2_6 C1_6 Ni1_9 127.6(3) . . ?
N5_6 C1_6 Ni1_9 127.3(3) . . ?
C1_6 N2_6 C3_6 110.5(3) . . ?
C1_6 N2_6 C9_6 126.0(3) . . ?
C3_6 N2_6 C9_6 123.4(4) . . ?
C4_6 C3_6 N2_6 107.4(4) . . ?
C4_6 C3_6 H3_6 126.3 . . ?
N2_6 C3_6 H3_6 126.3 . . ?
C3_6 C4_6 N5_6 106.7(4) . . ?
C3_6 C4_6 H4_6 126.7 . . ?
N5_6 C4_6 H4_6 126.7 . . ?
C1_6 N5_6 C4_6 110.4(4) . . ?
C1_6 N5_6 C6_6 125.8(3) . . ?
C4_6 N5_6 C6_6 123.7(3) . . ?
N5_6 C6_6 C8_6 110.4(4) . . ?
N5_6 C6_6 C7_6 109.8(4) . . ?
C8_6 C6_6 C7_6 112.2(4) . . ?
N5_6 C6_6 H6_6 108.1 . . ?
C8_6 C6_6 H6_6 108.1 . . ?
C7_6 C6_6 H6_6 108.1 . . ?
C6_6 C7_6 H7A_6 109.5 . . ?
C6_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C6_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C6_6 C8_6 H8A_6 109.5 . . ?
C6_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C6_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
N2_6 C9_6 C11_6 111.1(4) . . ?
N2_6 C9_6 C10_6 110.1(3) . . ?
C11_6 C9_6 C10_6 110.9(4) . . ?
N2_6 C9_6 H9_6 108.2 . . ?
C11_6 C9_6 H9_6 108.2 . . ?
C10_6 C9_6 H9_6 108.2 . . ?
C9_6 C10_6 H10A_6 109.5 . . ?
C9_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
C9_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
C9_6 C11_6 H11A_6 109.5 . . ?
C9_6 C11_6 H11B_6 109.5 . . ?
H11A_6 C11_6 H11B_6 109.5 . . ?
C9_6 C11_6 H11C_6 109.5 . . ?
H11A_6 C11_6 H11C_6 109.5 . . ?
H11B_6 C11_6 H11C_6 109.5 . . ?
N2_7 C1_7 N5_7 104.0(3) . . ?
N2_7 C1_7 Ni1_9 127.5(3) . . ?
N5_7 C1_7 Ni1_9 128.5(3) . . ?
C1_7 N2_7 C3_7 110.8(4) . . ?
C1_7 N2_7 C9_7 126.6(3) . . ?
C3_7 N2_7 C9_7 122.7(4) . . ?
C4_7 C3_7 N2_7 107.5(4) . . ?
C4_7 C3_7 H3_7 126.2 . . ?
N2_7 C3_7 H3_7 126.2 . . ?
C3_7 C4_7 N5_7 106.6(4) . . ?
C3_7 C4_7 H4_7 126.7 . . ?
N5_7 C4_7 H4_7 126.7 . . ?
C1_7 N5_7 C4_7 111.1(4) . . ?
C1_7 N5_7 C6_7 125.8(3) . . ?
C4_7 N5_7 C6_7 123.1(4) . . ?
N5_7 C6_7 C7_7 110.8(3) . . ?
N5_7 C6_7 C8_7 108.9(3) . . ?
C7_7 C6_7 C8_7 111.8(4) . . ?
N5_7 C6_7 H6_7 108.4 . . ?
C7_7 C6_7 H6_7 108.4 . . ?
C8_7 C6_7 H6_7 108.4 . . ?
C6_7 C7_7 H7A_7 109.5 . . ?
C6_7 C7_7 H7B_7 109.5 . . ?
H7A_7 C7_7 H7B_7 109.5 . . ?
C6_7 C7_7 H7C_7 109.5 . . ?
H7A_7 C7_7 H7C_7 109.5 . . ?
H7B_7 C7_7 H7C_7 109.5 . . ?
C6_7 C8_7 H8A_7 109.5 . . ?
C6_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C6_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
N2_7 C9_7 C10_7 109.7(4) . . ?
N2_7 C9_7 C11_7 111.3(4) . . ?
C10_7 C9_7 C11_7 111.0(4) . . ?
N2_7 C9_7 H9_7 108.2 . . ?
C10_7 C9_7 H9_7 108.2 . . ?
C11_7 C9_7 H9_7 108.2 . . ?
C9_7 C10_7 H10A_7 109.5 . . ?
C9_7 C10_7 H10B_7 109.5 . . ?
H10A_7 C10_7 H10B_7 109.5 . . ?
C9_7 C10_7 H10C_7 109.5 . . ?
H10A_7 C10_7 H10C_7 109.5 . . ?
H10B_7 C10_7 H10C_7 109.5 . . ?
C9_7 C11_7 H11A_7 109.5 . . ?
C9_7 C11_7 H11B_7 109.5 . . ?
H11A_7 C11_7 H11B_7 109.5 . . ?
C9_7 C11_7 H11C_7 109.5 . . ?
H11A_7 C11_7 H11C_7 109.5 . . ?
H11B_7 C11_7 H11C_7 109.5 . . ?
N2_8 C1_8 N5_8 104.8(3) . . ?
N2_8 C1_8 Ni1_9 126.8(3) . . ?
N5_8 C1_8 Ni1_9 128.0(3) . . ?
C1_8 N2_8 C3_8 111.0(3) . . ?
C1_8 N2_8 C9_8 125.1(3) . . ?
C3_8 N2_8 C9_8 123.8(3) . . ?
C4_8 C3_8 N2_8 106.8(4) . . ?
C4_8 C3_8 H3_8 126.6 . . ?
N2_8 C3_8 H3_8 126.6 . . ?
C3_8 C4_8 N5_8 106.8(3) . . ?
C3_8 C4_8 H4_8 126.6 . . ?
N5_8 C4_8 H4_8 126.6 . . ?
C1_8 N5_8 C4_8 110.6(4) . . ?
C1_8 N5_8 C6_8 124.1(3) . . ?
C4_8 N5_8 C6_8 125.3(3) . . ?
N5_8 C6_8 C8_8 111.4(4) . . ?
N5_8 C6_8 C7_8 109.2(4) . . ?
C8_8 C6_8 C7_8 112.5(5) . . ?
N5_8 C6_8 H6_8 107.9 . . ?
C8_8 C6_8 H6_8 107.9 . . ?
C7_8 C6_8 H6_8 107.9 . . ?
C6_8 C7_8 H7A_8 109.5 . . ?
C6_8 C7_8 H7B_8 109.5 . . ?
H7A_8 C7_8 H7B_8 109.5 . . ?
C6_8 C7_8 H7C_8 109.5 . . ?
H7A_8 C7_8 H7C_8 109.5 . . ?
H7B_8 C7_8 H7C_8 109.5 . . ?
C6_8 C8_8 H8A_8 109.5 . . ?
C6_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C6_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
N2_8 C9_8 C10_8 111.5(3) . . ?
N2_8 C9_8 C11_8 109.6(3) . . ?
C10_8 C9_8 C11_8 111.3(4) . . ?
N2_8 C9_8 H9_8 108.1 . . ?
C10_8 C9_8 H9_8 108.1 . . ?
C11_8 C9_8 H9_8 108.1 . . ?
C9_8 C10_8 H10A_8 109.5 . . ?
C9_8 C10_8 H10B_8 109.5 . . ?
H10A_8 C10_8 H10B_8 109.5 . . ?
C9_8 C10_8 H10C_8 109.5 . . ?
H10A_8 C10_8 H10C_8 109.5 . . ?
H10B_8 C10_8 H10C_8 109.5 . . ?
C9_8 C11_8 H11A_8 109.5 . . ?
C9_8 C11_8 H11B_8 109.5 . . ?
H11A_8 C11_8 H11B_8 109.5 . . ?
C9_8 C11_8 H11C_8 109.5 . . ?
H11A_8 C11_8 H11C_8 109.5 . . ?
H11B_8 C11_8 H11C_8 109.5 . . ?
O3_9 Ni1_9 C1_7 177.26(15) . . ?
O3_9 Ni1_9 C1_6 90.34(15) . . ?
C1_7 Ni1_9 C1_6 92.03(16) . . ?
O3_9 Ni1_9 C1_8 84.59(14) . . ?
C1_7 Ni1_9 C1_8 93.04(16) . . ?
C1_6 Ni1_9 C1_8 174.93(16) . . ?
O4_9 Ni2_9 C4_4 177.51(16) . . ?
O4_9 Ni2_9 C1_3 89.64(14) . . ?
C4_4 Ni2_9 C1_3 92.09(16) . . ?
O4_9 Ni2_9 C1_5 85.83(14) . . ?
C4_4 Ni2_9 C1_5 92.49(16) . . ?
C1_3 Ni2_9 C1_5 175.28(16) . . ?
Ni1_9 O3_9 H3_9 109.5 . . ?
Ni2_9 O4_9 H4_9 109.5 . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_Compound_3b
_database_code_depnum_ccdc_archive 'CCDC 2328069'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H62 B N8 Ni, B H2 C2 N2, C6 H6'
_chemical_formula_sum            'C43 H70 B2 N10 Ni'
_chemical_formula_weight         806.95

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.55460(10)
_cell_length_b                   12.4025(2)
_cell_length_c                   20.5915(2)
_cell_angle_alpha                105.8210(10)
_cell_angle_beta                 95.0690(10)
_cell_angle_gamma                98.6360(10)
_cell_volume                     2299.52(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31032
_cell_measurement_theta_min      2.2780
_cell_measurement_theta_max      77.2010

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.912
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_T_min  0.42822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            51385
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         77.663
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9706
_reflns_number_gt                8692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
'The uncoordinated cyanoborate showed three-fold disorder and was refined using similarity and rigidbody restraints (SIMU, RIGU). One molecule of benzene is co-crystallized. It is positioned on a symmetry element. Its occupation was therefore set to 50% and disordered over both sites.'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+1.0782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9706
_refine_ls_number_parameters     574
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#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
#Ni01 Ni 0.25423(3) 0.26092(2) 0.72856(2) 0.01618(9) Uani 1 1 d . . . . .
#C1_10 C 1.3770(5) 0.9321(3) 0.9649(2) 0.0303(10) Uiso 0.5 1 d D U P A -1
#H1_10 H 1.284587 0.890696 0.944308 0.036 Uiso 0.5 1 calc R U P A -1
#C2_10 C 1.3947(5) 1.0424(4) 1.0104(3) 0.0402(12) Uiso 0.5 1 d D U P A -1
#H2_10 H 1.314006 1.077202 1.020389 0.048 Uiso 0.5 1 calc R U P A -1
#C3_10 C 1.5325(5) 1.1006(4) 1.0410(2) 0.0323(11) Uiso 0.5 1 d D U P A -1
#H3_10 H 1.545748 1.174811 1.072095 0.039 Uiso 0.5 1 calc R U P A -1
#C4_10 C 1.6473(4) 1.0495(3) 1.0256(2) 0.0272(9) Uiso 0.5 1 d D U P A -1
#H4_10 H 1.740363 1.088909 1.046539 0.033 Uiso 0.5 1 calc R U P A -1
#C5_10 C 1.6320(4) 0.9445(3) 0.9813(2) 0.0307(10) Uiso 0.5 1 d D U P A -1
#H5_10 H 1.713800 0.911374 0.971190 0.037 Uiso 0.5 1 calc R U P A -1
#C6_10 C 1.4984(4) 0.8853(4) 0.9508(2) 0.0306(10) Uiso 0.5 1 d D U P A -1
#H6_10 H 1.488812 0.811475 0.919700 0.037 Uiso 0.5 1 calc R U P A -1
#C1_11 C -0.0031(4) 0.3859(4) 0.4892(2) 0.0296(10) Uiso 0.5 1 d D U P B -2
#H1_11 H 0.005142 0.308012 0.480393 0.036 Uiso 0.5 1 calc R U P B -2
#C2_11 C -0.1359(5) 0.4186(3) 0.4933(2) 0.0296(11) Uiso 0.5 1 d D U P B -2
#H2_11 H -0.219503 0.362484 0.486595 0.035 Uiso 0.5 1 calc R U P B -2
#C3_11 C -0.1467(5) 0.5317(3) 0.5069(3) 0.0318(12) Uiso 0.5 1 d D U P B -2
#H3_11 H -0.237533 0.553325 0.511192 0.038 Uiso 0.5 1 calc R U P B -2
#C4_11 C -0.0292(4) 0.6129(4) 0.5143(3) 0.0320(11) Uiso 0.5 1 d D U P B -2
#H4_11 H -0.039076 0.690437 0.522816 0.038 Uiso 0.5 1 calc R U P B -2
#C5_11 C 0.1027(5) 0.5845(3) 0.5097(3) 0.0319(12) Uiso 0.5 1 d D U P B -2
#H5_11 H 0.183892 0.641831 0.514136 0.038 Uiso 0.5 1 calc R U P B -2
#C6_11 C 0.1184(5) 0.4706(4) 0.4985(3) 0.0354(13) Uiso 0.5 1 d D U P B -2
#H6_11 H 0.210606 0.450767 0.497073 0.042 Uiso 0.5 1 calc R U P B -2
#B1_1 B 0.7319(18) 0.7216(19) 0.8296(13) 0.0352(6) Uani 0.227(3) 1 d . U P C 1
#H1A_1 H 0.689676 0.791559 0.839132 0.042 Uiso 0.227(3) 1 calc R U P C 1
#H1AB_1 H 0.723704 0.689089 0.779567 0.042 Uiso 0.227(3) 1 calc R U P C 1
#C2_1 C 0.6529(17) 0.6384(15) 0.8588(7) 0.0353(6) Uani 0.227(3) 1 d . U P C 1
#N3_1 N 0.5744(9) 0.5790(9) 0.8804(7) 0.0363(8) Uani 0.227(3) 1 d . U P C 1
#B2_1 B 0.7484(7) 0.7042(5) 0.8251(5) 0.0354(6) Uani 0.643(3) 1 d . U P C 2
#H2A_1 H 0.750331 0.644443 0.782218 0.042 Uiso 0.643(3) 1 calc R U P C 2
#H2B_1 H 0.703306 0.764946 0.814043 0.042 Uiso 0.643(3) 1 calc R U P C 2
#C4_1 C 0.6587(5) 0.6499(5) 0.8767(2) 0.0351(6) Uani 0.643(3) 1 d . U P C 2
#N5_1 N 0.5980(3) 0.6092(3) 0.91141(19) 0.0371(5) Uani 0.643(3) 1 d . U P C 2
#B3_1 B 0.748(3) 0.723(3) 0.8154(19) 0.0353(6) Uani 0.130(3) 1 d . U P C 3
#H3A_1 H 0.699955 0.789781 0.825005 0.042 Uiso 0.130(3) 1 calc R U P C 3
#H3B_1 H 0.760890 0.701655 0.766732 0.042 Uiso 0.130(3) 1 calc R U P C 3
#C6_1 C 0.6497(17) 0.6180(15) 0.8312(10) 0.0353(6) Uani 0.130(3) 1 d . U P C 3
#N7_1 N 0.5727(13) 0.5461(12) 0.8432(9) 0.0360(8) Uani 0.130(3) 1 d . U P C 3
#C8_1 C 0.90291(19) 0.75408(14) 0.86291(9) 0.0281(4) Uani 1 1 d . . . . .
#N9_1 N 1.01759(18) 0.78581(14) 0.88970(9) 0.0359(4) Uani 1 1 d . . . . .
#B1_2 B 0.4304(2) 0.28188(17) 0.52966(10) 0.0274(4) Uani 1 1 d . . . . .
#H1A_2 H 0.447103 0.360232 0.525393 0.033 Uiso 1 1 calc R U . . .
#H1AB_2 H 0.519604 0.250861 0.524082 0.033 Uiso 1 1 calc R U . . .
#C2_2 C 0.38237(17) 0.28237(13) 0.60226(8) 0.0236(3) Uani 1 1 d . . . . .
#N3_2 N 0.34426(14) 0.27973(11) 0.65285(7) 0.0211(3) Uani 1 1 d . . . . .
#C4_2 C 0.3039(2) 0.20369(16) 0.47393(9) 0.0300(4) Uani 1 1 d . . . . .
#N5_2 N 0.2130(2) 0.14611(17) 0.43341(9) 0.0455(4) Uani 1 1 d . . . . .
#C1_3 C 0.12673(15) 0.36016(12) 0.70814(7) 0.0179(3) Uani 1 1 d . . . . .
#N2_3 N 0.15740(13) 0.47227(10) 0.71189(6) 0.0185(3) Uani 1 1 d . . . . .
#C3_3 C 0.03464(17) 0.50948(13) 0.69046(8) 0.0218(3) Uani 1 1 d . . . . .
#C4_3 C -0.07288(17) 0.41767(14) 0.67259(8) 0.0221(3) Uani 1 1 d . . . . .
#N5_3 N -0.01373(13) 0.32650(11) 0.68343(7) 0.0189(3) Uani 1 1 d . . . . .
#C6_3 C -0.08031(16) 0.20449(13) 0.66071(8) 0.0224(3) Uani 1 1 d . . . . .
#H6_3 H -0.011170 0.162923 0.678572 0.027 Uiso 1 1 calc R U . . .
#C7_3 C -0.0981(2) 0.15918(16) 0.58325(9) 0.0364(4) Uani 1 1 d . . . . .
#H015_3 H -0.130693 0.076417 0.569260 0.055 Uiso 1 1 calc R U . . .
#H016_3 H -0.006289 0.176906 0.567187 0.055 Uiso 1 1 calc R U . . .
#H017_3 H -0.168799 0.195076 0.563491 0.055 Uiso 1 1 calc R U . . .
#C8_3 C -0.21763(19) 0.17999(17) 0.69030(11) 0.0351(4) Uani 1 1 d . . . . .
#H01Y_3 H -0.289457 0.218129 0.673428 0.053 Uiso 1 1 calc R U . . .
#H01Z_3 H -0.198885 0.208424 0.740127 0.053 Uiso 1 1 calc R U . . .
#H014_3 H -0.253151 0.097601 0.676432 0.053 Uiso 1 1 calc R U . . .
#C9_3 C 0.30465(16) 0.54080(13) 0.73081(8) 0.0218(3) Uani 1 1 d . . . . .
#H9_3 H 0.366550 0.493218 0.747734 0.026 Uiso 1 1 calc R U . . .
#C10_3 C 0.36409(19) 0.56456(14) 0.66849(9) 0.0295(4) Uani 1 1 d . . . . .
#H01P_3 H 0.350033 0.493306 0.631405 0.044 Uiso 1 1 calc R U . . .
#H01Q_3 H 0.466367 0.596538 0.680329 0.044 Uiso 1 1 calc R U . . .
#H01R_3 H 0.313961 0.619051 0.653823 0.044 Uiso 1 1 calc R U . . .
#C11_3 C 0.31618(18) 0.65100(13) 0.78831(9) 0.0266(3) Uani 1 1 d . . . . .
#H011_3 H 0.265814 0.703806 0.771945 0.040 Uiso 1 1 calc R U . . .
#H012_3 H 0.417042 0.685936 0.803213 0.040 Uiso 1 1 calc R U . . .
#H013_3 H 0.273098 0.633996 0.826679 0.040 Uiso 1 1 calc R U . . .
#C12_3 C 0.02635(19) 0.62933(14) 0.69142(9) 0.0280(4) Uani 1 1 d . . . . .
#H01D_3 H 0.104279 0.658677 0.669412 0.042 Uiso 1 1 calc R U . . .
#H01E_3 H 0.034894 0.676948 0.738677 0.042 Uiso 1 1 calc R U . . .
#H01F_3 H -0.065548 0.630930 0.666803 0.042 Uiso 1 1 calc R U . . .
#C13_3 C -0.22743(18) 0.41347(16) 0.65032(10) 0.0309(4) Uani 1 1 d . . . . .
#H01V_3 H -0.238992 0.483476 0.638712 0.046 Uiso 1 1 calc R U . . .
#H01W_3 H -0.282620 0.406640 0.687373 0.046 Uiso 1 1 calc R U . . .
#H01X_3 H -0.261930 0.347549 0.610275 0.046 Uiso 1 1 calc R U . . .
#C1_4 C 0.16019(15) 0.23841(12) 0.80527(7) 0.0165(3) Uani 1 1 d . . . . .
#N2_4 N 0.14299(13) 0.32013(10) 0.86192(6) 0.0184(2) Uani 1 1 d . . . . .
#C3_4 C 0.08029(16) 0.27164(13) 0.90836(8) 0.0200(3) Uani 1 1 d . . . . .
#C4_4 C 0.05879(15) 0.15690(13) 0.88059(8) 0.0195(3) Uani 1 1 d . . . . .
#N5_4 N 0.10659(13) 0.13762(10) 0.81688(6) 0.0173(2) Uani 1 1 d . . . . .
#C6_4 C 0.09913(16) 0.02411(12) 0.76766(8) 0.0194(3) Uani 1 1 d . . . . .
#H6_4 H 0.138648 0.037451 0.726571 0.023 Uiso 1 1 calc R U . . .
#C7_4 C -0.05400(17) -0.04094(14) 0.74367(9) 0.0255(3) Uani 1 1 d . . . . .
#H00L_4 H -0.115358 0.010900 0.733915 0.038 Uiso 1 1 calc R U . . .
#H00M_4 H -0.088806 -0.071971 0.779438 0.038 Uiso 1 1 calc R U . . .
#H00N_4 H -0.056013 -0.103477 0.702285 0.038 Uiso 1 1 calc R U . . .
#C8_4 C 0.19437(17) -0.04583(13) 0.79588(9) 0.0228(3) Uani 1 1 d . . . . .
#H00H_4 H 0.208255 -0.110453 0.758743 0.034 Uiso 1 1 calc R U . . .
#H00I_4 H 0.148733 -0.074128 0.830309 0.034 Uiso 1 1 calc R U . . .
#H00K_4 H 0.287197 0.002262 0.816670 0.034 Uiso 1 1 calc R U . . .
#C9_4 C 0.17636(16) 0.44403(12) 0.87010(8) 0.0195(3) Uani 1 1 d . . . . .
#H9_4 H 0.232265 0.453793 0.832614 0.023 Uiso 1 1 calc R U . . .
#C10_4 C 0.03843(17) 0.48914(13) 0.85945(8) 0.0235(3) Uani 1 1 d . . . . .
#H00A_4 H -0.014127 0.446564 0.814470 0.035 Uiso 1 1 calc R U . . .
#H00B_4 H 0.061647 0.570142 0.862307 0.035 Uiso 1 1 calc R U . . .
#H00C_4 H -0.020685 0.479655 0.894749 0.035 Uiso 1 1 calc R U . . .
#C11_4 C 0.26987(18) 0.51217(14) 0.93719(8) 0.0249(3) Uani 1 1 d . . . . .
#H00R_4 H 0.347235 0.472061 0.945779 0.037 Uiso 1 1 calc R U . . .
#H11_4 H 0.211673 0.520299 0.974526 0.037 Uiso 1 1 calc R U . . .
#H00T_4 H 0.310608 0.587802 0.934265 0.037 Uiso 1 1 calc R U . . .
#C12_4 C 0.04921(19) 0.33465(14) 0.97680(8) 0.0264(3) Uani 1 1 d . . . . .
#H12_4 H 0.002792 0.398289 0.972825 0.040 Uiso 1 1 calc R U . . .
#H00Z_4 H 0.138745 0.364075 1.008072 0.040 Uiso 1 1 calc R U . . .
#H010_4 H -0.014298 0.282943 0.994436 0.040 Uiso 1 1 calc R U . . .
#C13_4 C 0.00691(17) 0.06719(13) 0.91315(8) 0.0229(3) Uani 1 1 d . . . . .
#H00D_4 H -0.067538 0.009134 0.881326 0.034 Uiso 1 1 calc R U . . .
#H00F_4 H -0.032462 0.101931 0.954593 0.034 Uiso 1 1 calc R U . . .
#H00G_4 H 0.086725 0.031662 0.924885 0.034 Uiso 1 1 calc R U . . .
#C1_5 C 0.38432(15) 0.15909(12) 0.74171(8) 0.0176(3) Uani 1 1 d . . . . .
#N2_5 N 0.39442(13) 0.05702(10) 0.69827(7) 0.0179(2) Uani 1 1 d . . . . .
#C3_5 C 0.49611(16) 0.00672(13) 0.72721(8) 0.0202(3) Uani 1 1 d . . . . .
#C4_5 C 0.54975(16) 0.08041(13) 0.78928(8) 0.0196(3) Uani 1 1 d . . . . .
#N5_5 N 0.48095(13) 0.17402(10) 0.79700(6) 0.0182(3) Uani 1 1 d . . . . .
#C6_5 C 0.51025(16) 0.27979(13) 0.85497(8) 0.0219(3) Uani 1 1 d . . . . .
#H6_5 H 0.448325 0.331894 0.843276 0.026 Uiso 1 1 calc R U . . .
#C7_5 C 0.66478(19) 0.34062(15) 0.86288(11) 0.0342(4) Uani 1 1 d . . . . .
#H01M_5 H 0.686346 0.351347 0.819160 0.051 Uiso 1 1 calc R U . . .
#H01N_5 H 0.729159 0.294516 0.877363 0.051 Uiso 1 1 calc R U . . .
#H01O_5 H 0.678024 0.415025 0.897188 0.051 Uiso 1 1 calc R U . . .
#C8_5 C 0.46812(19) 0.25805(16) 0.92053(9) 0.0298(4) Uani 1 1 d . . . . .
#H01S_5 H 0.369855 0.215724 0.911967 0.045 Uiso 1 1 calc R U . . .
#H01T_5 H 0.474565 0.331000 0.955464 0.045 Uiso 1 1 calc R U . . .
#H01U_5 H 0.532838 0.213421 0.936360 0.045 Uiso 1 1 calc R U . . .
#C9_5 C 0.31638(17) 0.01326(13) 0.62797(8) 0.0212(3) Uani 1 1 d . . . . .
#H9_5 H 0.251165 0.067477 0.623320 0.025 Uiso 1 1 calc R U . . .
#C10_5 C 0.41904(18) 0.01516(14) 0.57533(9) 0.0265(3) Uani 1 1 d . . . . .
#H10_5 H 0.364499 0.004336 0.530720 0.040 Uiso 1 1 calc R U . . .
#H00V_5 H 0.473876 -0.046311 0.572533 0.040 Uiso 1 1 calc R U . . .
#H00W_5 H 0.484614 0.088668 0.588943 0.040 Uiso 1 1 calc R U . . .
#C11_5 C 0.22231(19) -0.10467(14) 0.61196(9) 0.0280(4) Uani 1 1 d . . . . .
#H01G_5 H 0.158478 -0.119933 0.569273 0.042 Uiso 1 1 calc R U . . .
#H01H_5 H 0.165328 -0.106816 0.649045 0.042 Uiso 1 1 calc R U . . .
#H01I_5 H 0.282939 -0.162708 0.607326 0.042 Uiso 1 1 calc R U . . .
#C12_5 C 0.53025(18) -0.10803(14) 0.69572(9) 0.0278(3) Uani 1 1 d . . . . .
#H01A_5 H 0.445142 -0.166483 0.690022 0.042 Uiso 1 1 calc R U . . .
#H01B_5 H 0.607383 -0.121942 0.725312 0.042 Uiso 1 1 calc R U . . .
#H01C_5 H 0.560663 -0.111031 0.651132 0.042 Uiso 1 1 calc R U . . .
#C13_5 C 0.65769(18) 0.06543(15) 0.84153(9) 0.0286(4) Uani 1 1 d . . . . .
#H01J_5 H 0.674270 -0.013238 0.828207 0.043 Uiso 1 1 calc R U . . .
#H01K_5 H 0.622223 0.081847 0.885769 0.043 Uiso 1 1 calc R U . . .
#H01L_5 H 0.747474 0.117829 0.844919 0.043 Uiso 1 1 calc R U . . .


_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
Ni01 N3_2 1.8973(14) . ?
Ni01 C1_4 1.9484(15) . ?
Ni01 C1_5 1.9523(15) . ?
Ni01 C1_3 1.9540(15) . ?
C1_10 C6_10 1.391(4) . ?
C1_10 C2_10 1.408(5) . ?
C1_10 H1_10 0.9500 . ?
C2_10 C3_10 1.404(4) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.367(4) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.349(4) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.374(4) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
C1_11 C2_11 1.391(4) . ?
C1_11 C6_11 1.405(4) . ?
C1_11 H1_11 0.9500 . ?
C2_11 C3_11 1.376(4) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.358(5) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.363(5) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.401(4) . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
B1_1 C2_1 1.48(3) . ?
B1_1 C8_1 1.660(19) . ?
B1_1 H1A_1 0.9900 . ?
B1_1 H1AB_1 0.9900 . ?
C2_1 N3_1 1.172(17) . ?
B2_1 C8_1 1.558(7) . ?
B2_1 C4_1 1.640(11) . ?
B2_1 H2A_1 0.9900 . ?
B2_1 H2B_1 0.9900 . ?
C4_1 N5_1 1.134(5) . ?
B3_1 C6_1 1.61(3) . ?
B3_1 C8_1 1.63(3) . ?
B3_1 H3A_1 0.9900 . ?
B3_1 H3B_1 0.9900 . ?
C6_1 N7_1 1.16(2) . ?
C8_1 N9_1 1.142(2) . ?
B1_2 C4_2 1.585(3) . ?
B1_2 C2_2 1.601(3) . ?
B1_2 H1A_2 0.9900 . ?
B1_2 H1AB_2 0.9900 . ?
C2_2 N3_2 1.141(2) . ?
C4_2 N5_2 1.149(3) . ?
C1_3 N5_3 1.3526(19) . ?
C1_3 N2_3 1.3566(19) . ?
N2_3 C3_3 1.4020(19) . ?
N2_3 C9_3 1.4889(19) . ?
C3_3 C4_3 1.357(2) . ?
C3_3 C12_3 1.495(2) . ?
C4_3 N5_3 1.398(2) . ?
C4_3 C13_3 1.496(2) . ?
N5_3 C6_3 1.4785(19) . ?
C6_3 C8_3 1.519(2) . ?
C6_3 C7_3 1.524(2) . ?
C6_3 H6_3 1.0000 . ?
C7_3 H015_3 0.9800 . ?
C7_3 H016_3 0.9800 . ?
C7_3 H017_3 0.9800 . ?
C8_3 H01Y_3 0.9800 . ?
C8_3 H01Z_3 0.9800 . ?
C8_3 H014_3 0.9800 . ?
C9_3 C11_3 1.527(2) . ?
C9_3 C10_3 1.530(2) . ?
C9_3 H9_3 1.0000 . ?
C10_3 H01P_3 0.9800 . ?
C10_3 H01Q_3 0.9800 . ?
C10_3 H01R_3 0.9800 . ?
C11_3 H011_3 0.9800 . ?
C11_3 H012_3 0.9800 . ?
C11_3 H013_3 0.9800 . ?
C12_3 H01D_3 0.9800 . ?
C12_3 H01E_3 0.9800 . ?
C12_3 H01F_3 0.9800 . ?
C13_3 H01V_3 0.9800 . ?
C13_3 H01W_3 0.9800 . ?
C13_3 H01X_3 0.9800 . ?
C1_4 N2_4 1.362(2) . ?
C1_4 N5_4 1.3692(19) . ?
N2_4 C3_4 1.393(2) . ?
N2_4 C9_4 1.4812(18) . ?
C3_4 C4_4 1.357(2) . ?
C3_4 C12_4 1.493(2) . ?
C4_4 N5_4 1.398(2) . ?
C4_4 C13_4 1.494(2) . ?
N5_4 C6_4 1.4809(19) . ?
C6_4 C7_4 1.528(2) . ?
C6_4 C8_4 1.529(2) . ?
C6_4 H6_4 1.0000 . ?
C7_4 H00L_4 0.9800 . ?
C7_4 H00M_4 0.9800 . ?
C7_4 H00N_4 0.9800 . ?
C8_4 H00H_4 0.9800 . ?
C8_4 H00I_4 0.9800 . ?
C8_4 H00K_4 0.9800 . ?
C9_4 C10_4 1.528(2) . ?
C9_4 C11_4 1.530(2) . ?
C9_4 H9_4 1.0000 . ?
C10_4 H00A_4 0.9800 . ?
C10_4 H00B_4 0.9800 . ?
C10_4 H00C_4 0.9800 . ?
C11_4 H00R_4 0.9800 . ?
C11_4 H11_4 0.9800 . ?
C11_4 H00T_4 0.9800 . ?
C12_4 H12_4 0.9800 . ?
C12_4 H00Z_4 0.9800 . ?
C12_4 H010_4 0.9800 . ?
C13_4 H00D_4 0.9800 . ?
C13_4 H00F_4 0.9800 . ?
C13_4 H00G_4 0.9800 . ?
C1_5 N5_5 1.3531(19) . ?
C1_5 N2_5 1.359(2) . ?
N2_5 C3_5 1.4038(19) . ?
N2_5 C9_5 1.4850(19) . ?
C3_5 C4_5 1.356(2) . ?
C3_5 C12_5 1.492(2) . ?
C4_5 N5_5 1.3972(19) . ?
C4_5 C13_5 1.492(2) . ?
N5_5 C6_5 1.4835(19) . ?
C6_5 C8_5 1.523(2) . ?
C6_5 C7_5 1.527(2) . ?
C6_5 H6_5 1.0000 . ?
C7_5 H01M_5 0.9800 . ?
C7_5 H01N_5 0.9800 . ?
C7_5 H01O_5 0.9800 . ?
C8_5 H01S_5 0.9800 . ?
C8_5 H01T_5 0.9800 . ?
C8_5 H01U_5 0.9800 . ?
C9_5 C10_5 1.527(2) . ?
C9_5 C11_5 1.531(2) . ?
C9_5 H9_5 1.0000 . ?
C10_5 H10_5 0.9800 . ?
C10_5 H00V_5 0.9800 . ?
C10_5 H00W_5 0.9800 . ?
C11_5 H01G_5 0.9800 . ?
C11_5 H01H_5 0.9800 . ?
C11_5 H01I_5 0.9800 . ?
C12_5 H01A_5 0.9800 . ?
C12_5 H01B_5 0.9800 . ?
C12_5 H01C_5 0.9800 . ?
C13_5 H01J_5 0.9800 . ?
C13_5 H01K_5 0.9800 . ?
C13_5 H01L_5 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3_2 Ni01 C1_4 178.84(6) . . ?
N3_2 Ni01 C1_5 88.94(6) . . ?
C1_4 Ni01 C1_5 90.64(6) . . ?
N3_2 Ni01 C1_3 87.02(6) . . ?
C1_4 Ni01 C1_3 93.37(6) . . ?
C1_5 Ni01 C1_3 175.61(6) . . ?
C6_10 C1_10 C2_10 118.3(4) . . ?
C6_10 C1_10 H1_10 120.9 . . ?
C2_10 C1_10 H1_10 120.9 . . ?
C3_10 C2_10 C1_10 119.5(4) . . ?
C3_10 C2_10 H2_10 120.2 . . ?
C1_10 C2_10 H2_10 120.2 . . ?
C4_10 C3_10 C2_10 119.4(4) . . ?
C4_10 C3_10 H3_10 120.3 . . ?
C2_10 C3_10 H3_10 120.3 . . ?
C5_10 C4_10 C3_10 121.7(4) . . ?
C5_10 C4_10 H4_10 119.2 . . ?
C3_10 C4_10 H4_10 119.2 . . ?
C4_10 C5_10 C6_10 120.2(4) . . ?
C4_10 C5_10 H5_10 119.9 . . ?
C6_10 C5_10 H5_10 119.9 . . ?
C5_10 C6_10 C1_10 120.9(4) . . ?
C5_10 C6_10 H6_10 119.6 . . ?
C1_10 C6_10 H6_10 119.6 . . ?
C2_11 C1_11 C6_11 118.6(4) . . ?
C2_11 C1_11 H1_11 120.7 . . ?
C6_11 C1_11 H1_11 120.7 . . ?
C3_11 C2_11 C1_11 120.3(4) . . ?
C3_11 C2_11 H2_11 119.8 . . ?
C1_11 C2_11 H2_11 119.8 . . ?
C4_11 C3_11 C2_11 120.8(4) . . ?
C4_11 C3_11 H3_11 119.6 . . ?
C2_11 C3_11 H3_11 119.6 . . ?
C3_11 C4_11 C5_11 120.8(4) . . ?
C3_11 C4_11 H4_11 119.6 . . ?
C5_11 C4_11 H4_11 119.6 . . ?
C4_11 C5_11 C6_11 119.9(4) . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C5_11 C6_11 C1_11 119.5(4) . . ?
C5_11 C6_11 H6_11 120.2 . . ?
C1_11 C6_11 H6_11 120.2 . . ?
C2_1 B1_1 C8_1 110.3(16) . . ?
C2_1 B1_1 H1A_1 109.6 . . ?
C8_1 B1_1 H1A_1 109.6 . . ?
C2_1 B1_1 H1AB_1 109.6 . . ?
C8_1 B1_1 H1AB_1 109.6 . . ?
H1A_1 B1_1 H1AB_1 108.1 . . ?
N3_1 C2_1 B1_1 170.8(17) . . ?
C8_1 B2_1 C4_1 106.9(5) . . ?
C8_1 B2_1 H2A_1 110.3 . . ?
C4_1 B2_1 H2A_1 110.3 . . ?
C8_1 B2_1 H2B_1 110.3 . . ?
C4_1 B2_1 H2B_1 110.3 . . ?
H2A_1 B2_1 H2B_1 108.6 . . ?
N5_1 C4_1 B2_1 177.9(6) . . ?
C6_1 B3_1 C8_1 109.7(18) . . ?
C6_1 B3_1 H3A_1 109.7 . . ?
C8_1 B3_1 H3A_1 109.7 . . ?
C6_1 B3_1 H3B_1 109.7 . . ?
C8_1 B3_1 H3B_1 109.7 . . ?
H3A_1 B3_1 H3B_1 108.2 . . ?
N7_1 C6_1 B3_1 176(2) . . ?
N9_1 C8_1 B2_1 176.9(3) . . ?
N9_1 C8_1 B3_1 169.6(9) . . ?
N9_1 C8_1 B1_1 173.4(7) . . ?
C4_2 B1_2 C2_2 106.55(14) . . ?
C4_2 B1_2 H1A_2 110.4 . . ?
C2_2 B1_2 H1A_2 110.4 . . ?
C4_2 B1_2 H1AB_2 110.4 . . ?
C2_2 B1_2 H1AB_2 110.4 . . ?
H1A_2 B1_2 H1AB_2 108.6 . . ?
N3_2 C2_2 B1_2 177.61(17) . . ?
C2_2 N3_2 Ni01 171.00(13) . . ?
N5_2 C4_2 B1_2 179.3(2) . . ?
N5_3 C1_3 N2_3 105.50(12) . . ?
N5_3 C1_3 Ni01 125.24(11) . . ?
N2_3 C1_3 Ni01 129.19(11) . . ?
C1_3 N2_3 C3_3 110.48(12) . . ?
C1_3 N2_3 C9_3 123.25(12) . . ?
C3_3 N2_3 C9_3 126.08(12) . . ?
C4_3 C3_3 N2_3 106.60(13) . . ?
C4_3 C3_3 C12_3 127.98(14) . . ?
N2_3 C3_3 C12_3 125.34(14) . . ?
C3_3 C4_3 N5_3 106.59(13) . . ?
C3_3 C4_3 C13_3 127.91(15) . . ?
N5_3 C4_3 C13_3 125.37(14) . . ?
C1_3 N5_3 C4_3 110.82(12) . . ?
C1_3 N5_3 C6_3 121.05(13) . . ?
C4_3 N5_3 C6_3 127.25(13) . . ?
N5_3 C6_3 C8_3 112.93(14) . . ?
N5_3 C6_3 C7_3 110.41(13) . . ?
C8_3 C6_3 C7_3 113.16(15) . . ?
N5_3 C6_3 H6_3 106.6 . . ?
C8_3 C6_3 H6_3 106.6 . . ?
C7_3 C6_3 H6_3 106.6 . . ?
C6_3 C7_3 H015_3 109.5 . . ?
C6_3 C7_3 H016_3 109.5 . . ?
H015_3 C7_3 H016_3 109.5 . . ?
C6_3 C7_3 H017_3 109.5 . . ?
H015_3 C7_3 H017_3 109.5 . . ?
H016_3 C7_3 H017_3 109.5 . . ?
C6_3 C8_3 H01Y_3 109.5 . . ?
C6_3 C8_3 H01Z_3 109.5 . . ?
H01Y_3 C8_3 H01Z_3 109.5 . . ?
C6_3 C8_3 H014_3 109.5 . . ?
H01Y_3 C8_3 H014_3 109.5 . . ?
H01Z_3 C8_3 H014_3 109.5 . . ?
N2_3 C9_3 C11_3 113.45(13) . . ?
N2_3 C9_3 C10_3 111.12(13) . . ?
C11_3 C9_3 C10_3 111.05(13) . . ?
N2_3 C9_3 H9_3 106.9 . . ?
C11_3 C9_3 H9_3 106.9 . . ?
C10_3 C9_3 H9_3 106.9 . . ?
C9_3 C10_3 H01P_3 109.5 . . ?
C9_3 C10_3 H01Q_3 109.5 . . ?
H01P_3 C10_3 H01Q_3 109.5 . . ?
C9_3 C10_3 H01R_3 109.5 . . ?
H01P_3 C10_3 H01R_3 109.5 . . ?
H01Q_3 C10_3 H01R_3 109.5 . . ?
C9_3 C11_3 H011_3 109.5 . . ?
C9_3 C11_3 H012_3 109.5 . . ?
H011_3 C11_3 H012_3 109.5 . . ?
C9_3 C11_3 H013_3 109.5 . . ?
H011_3 C11_3 H013_3 109.5 . . ?
H012_3 C11_3 H013_3 109.5 . . ?
C3_3 C12_3 H01D_3 109.5 . . ?
C3_3 C12_3 H01E_3 109.5 . . ?
H01D_3 C12_3 H01E_3 109.5 . . ?
C3_3 C12_3 H01F_3 109.5 . . ?
H01D_3 C12_3 H01F_3 109.5 . . ?
H01E_3 C12_3 H01F_3 109.5 . . ?
C4_3 C13_3 H01V_3 109.5 . . ?
C4_3 C13_3 H01W_3 109.5 . . ?
H01V_3 C13_3 H01W_3 109.5 . . ?
C4_3 C13_3 H01X_3 109.5 . . ?
H01V_3 C13_3 H01X_3 109.5 . . ?
H01W_3 C13_3 H01X_3 109.5 . . ?
N2_4 C1_4 N5_4 104.57(13) . . ?
N2_4 C1_4 Ni01 127.22(11) . . ?
N5_4 C1_4 Ni01 128.04(11) . . ?
C1_4 N2_4 C3_4 111.11(12) . . ?
C1_4 N2_4 C9_4 123.91(13) . . ?
C3_4 N2_4 C9_4 124.81(13) . . ?
C4_4 C3_4 N2_4 106.90(13) . . ?
C4_4 C3_4 C12_4 126.92(14) . . ?
N2_4 C3_4 C12_4 126.12(14) . . ?
C3_4 C4_4 N5_4 106.53(13) . . ?
C3_4 C4_4 C13_4 127.52(15) . . ?
N5_4 C4_4 C13_4 125.73(14) . . ?
C1_4 N5_4 C4_4 110.87(12) . . ?
C1_4 N5_4 C6_4 124.02(13) . . ?
C4_4 N5_4 C6_4 125.11(12) . . ?
N5_4 C6_4 C7_4 112.78(13) . . ?
N5_4 C6_4 C8_4 111.21(12) . . ?
C7_4 C6_4 C8_4 111.94(12) . . ?
N5_4 C6_4 H6_4 106.8 . . ?
C7_4 C6_4 H6_4 106.8 . . ?
C8_4 C6_4 H6_4 106.8 . . ?
C6_4 C7_4 H00L_4 109.5 . . ?
C6_4 C7_4 H00M_4 109.5 . . ?
H00L_4 C7_4 H00M_4 109.5 . . ?
C6_4 C7_4 H00N_4 109.5 . . ?
H00L_4 C7_4 H00N_4 109.5 . . ?
H00M_4 C7_4 H00N_4 109.5 . . ?
C6_4 C8_4 H00H_4 109.5 . . ?
C6_4 C8_4 H00I_4 109.5 . . ?
H00H_4 C8_4 H00I_4 109.5 . . ?
C6_4 C8_4 H00K_4 109.5 . . ?
H00H_4 C8_4 H00K_4 109.5 . . ?
H00I_4 C8_4 H00K_4 109.5 . . ?
N2_4 C9_4 C10_4 109.94(12) . . ?
N2_4 C9_4 C11_4 113.40(12) . . ?
C10_4 C9_4 C11_4 112.58(13) . . ?
N2_4 C9_4 H9_4 106.8 . . ?
C10_4 C9_4 H9_4 106.8 . . ?
C11_4 C9_4 H9_4 106.8 . . ?
C9_4 C10_4 H00A_4 109.5 . . ?
C9_4 C10_4 H00B_4 109.5 . . ?
H00A_4 C10_4 H00B_4 109.5 . . ?
C9_4 C10_4 H00C_4 109.5 . . ?
H00A_4 C10_4 H00C_4 109.5 . . ?
H00B_4 C10_4 H00C_4 109.5 . . ?
C9_4 C11_4 H00R_4 109.5 . . ?
C9_4 C11_4 H11_4 109.5 . . ?
H00R_4 C11_4 H11_4 109.5 . . ?
C9_4 C11_4 H00T_4 109.5 . . ?
H00R_4 C11_4 H00T_4 109.5 . . ?
H11_4 C11_4 H00T_4 109.5 . . ?
C3_4 C12_4 H12_4 109.5 . . ?
C3_4 C12_4 H00Z_4 109.5 . . ?
H12_4 C12_4 H00Z_4 109.5 . . ?
C3_4 C12_4 H010_4 109.5 . . ?
H12_4 C12_4 H010_4 109.5 . . ?
H00Z_4 C12_4 H010_4 109.5 . . ?
C4_4 C13_4 H00D_4 109.5 . . ?
C4_4 C13_4 H00F_4 109.5 . . ?
H00D_4 C13_4 H00F_4 109.5 . . ?
C4_4 C13_4 H00G_4 109.5 . . ?
H00D_4 C13_4 H00G_4 109.5 . . ?
H00F_4 C13_4 H00G_4 109.5 . . ?
N5_5 C1_5 N2_5 105.44(12) . . ?
N5_5 C1_5 Ni01 127.11(11) . . ?
N2_5 C1_5 Ni01 127.43(11) . . ?
C1_5 N2_5 C3_5 110.54(12) . . ?
C1_5 N2_5 C9_5 122.95(12) . . ?
C3_5 N2_5 C9_5 126.29(13) . . ?
C4_5 C3_5 N2_5 106.37(13) . . ?
C4_5 C3_5 C12_5 128.08(14) . . ?
N2_5 C3_5 C12_5 125.49(14) . . ?
C3_5 C4_5 N5_5 106.91(13) . . ?
C3_5 C4_5 C13_5 127.74(14) . . ?
N5_5 C4_5 C13_5 125.32(14) . . ?
C1_5 N5_5 C4_5 110.72(13) . . ?
C1_5 N5_5 C6_5 122.47(12) . . ?
C4_5 N5_5 C6_5 126.75(12) . . ?
N5_5 C6_5 C8_5 112.09(13) . . ?
N5_5 C6_5 C7_5 110.98(13) . . ?
C8_5 C6_5 C7_5 112.99(14) . . ?
N5_5 C6_5 H6_5 106.8 . . ?
C8_5 C6_5 H6_5 106.8 . . ?
C7_5 C6_5 H6_5 106.8 . . ?
C6_5 C7_5 H01M_5 109.5 . . ?
C6_5 C7_5 H01N_5 109.5 . . ?
H01M_5 C7_5 H01N_5 109.5 . . ?
C6_5 C7_5 H01O_5 109.5 . . ?
H01M_5 C7_5 H01O_5 109.5 . . ?
H01N_5 C7_5 H01O_5 109.5 . . ?
C6_5 C8_5 H01S_5 109.5 . . ?
C6_5 C8_5 H01T_5 109.5 . . ?
H01S_5 C8_5 H01T_5 109.5 . . ?
C6_5 C8_5 H01U_5 109.5 . . ?
H01S_5 C8_5 H01U_5 109.5 . . ?
H01T_5 C8_5 H01U_5 109.5 . . ?
N2_5 C9_5 C10_5 110.94(13) . . ?
N2_5 C9_5 C11_5 114.46(13) . . ?
C10_5 C9_5 C11_5 110.72(13) . . ?
N2_5 C9_5 H9_5 106.8 . . ?
C10_5 C9_5 H9_5 106.8 . . ?
C11_5 C9_5 H9_5 106.8 . . ?
C9_5 C10_5 H10_5 109.5 . . ?
C9_5 C10_5 H00V_5 109.5 . . ?
H10_5 C10_5 H00V_5 109.5 . . ?
C9_5 C10_5 H00W_5 109.5 . . ?
H10_5 C10_5 H00W_5 109.5 . . ?
H00V_5 C10_5 H00W_5 109.5 . . ?
C9_5 C11_5 H01G_5 109.5 . . ?
C9_5 C11_5 H01H_5 109.5 . . ?
H01G_5 C11_5 H01H_5 109.5 . . ?
C9_5 C11_5 H01I_5 109.5 . . ?
H01G_5 C11_5 H01I_5 109.5 . . ?
H01H_5 C11_5 H01I_5 109.5 . . ?
C3_5 C12_5 H01A_5 109.5 . . ?
C3_5 C12_5 H01B_5 109.5 . . ?
H01A_5 C12_5 H01B_5 109.5 . . ?
C3_5 C12_5 H01C_5 109.5 . . ?
H01A_5 C12_5 H01C_5 109.5 . . ?
H01B_5 C12_5 H01C_5 109.5 . . ?
C4_5 C13_5 H01J_5 109.5 . . ?
C4_5 C13_5 H01K_5 109.5 . . ?
H01J_5 C13_5 H01K_5 109.5 . . ?
C4_5 C13_5 H01L_5 109.5 . . ?
H01J_5 C13_5 H01L_5 109.5 . . ?
H01K_5 C13_5 H01L_5 109.5 . . ?

_refine_diff_density_max         0.494
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_Compound_cis_14b
_database_code_depnum_ccdc_archive 'CCDC 2328064'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H36 B2 N8 Ni'
_chemical_formula_sum            'C22 H36 B2 N8 Ni'
_chemical_formula_weight         492.90

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   12.78370(10)
_cell_length_b                   12.14390(10)
_cell_length_c                   17.19820(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.8990(10)
_cell_angle_gamma                90
_cell_volume                     2655.78(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21937
_cell_measurement_theta_min      4.4760
_cell_measurement_theta_max      77.2110

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.145
_exptl_absorpt_coefficient_mu    1.239
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            26921
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.465
_diffrn_reflns_theta_max         74.450
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2710
_reflns_number_gt                2682
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+2.9547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2710
_refine_ls_number_parameters     162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_1 Ni 0.250000 0.63000(2) 0.500000 0.00986(9) Uani 1 2 d S T P . .
B1_2 B 0.11776(13) 0.36826(12) 0.32106(9) 0.0247(3) Uani 1 1 d . . . . .
C1_2 C 0.16805(9) 0.45322(10) 0.38498(7) 0.0165(2) Uani 1 1 d . . . . .
N1_2 N 0.19813(7) 0.51916(8) 0.42809(6) 0.0141(2) Uani 1 1 d . . . . .
C2_2 C 0.16466(10) 0.24848(10) 0.33426(7) 0.0194(3) Uani 1 1 d . . . . .
N2_2 N 0.19424(10) 0.15978(10) 0.34126(7) 0.0297(3) Uani 1 1 d . . . . .
H3_2 H 0.1331(15) 0.3997(16) 0.2622(11) 0.041(5) Uiso 1 1 d . . . . .
H4_2 H 0.0311(15) 0.3665(15) 0.3275(11) 0.042(5) Uiso 1 1 d . . . . .
C1_3 C 0.31396(9) 0.73964(9) 0.56777(6) 0.0114(2) Uani 1 1 d . . . . .
N2_3 N 0.26959(7) 0.82136(8) 0.60642(5) 0.01211(19) Uani 1 1 d . . . . .
C3_3 C 0.34611(9) 0.88425(9) 0.64882(7) 0.0148(2) Uani 1 1 d . . . . .
H3_3 H 0.334819 0.946626 0.680237 0.018 Uiso 1 1 calc R U . . .
C4_3 C 0.43947(9) 0.83962(9) 0.63674(7) 0.0145(2) Uani 1 1 d . . . . .
H4_3 H 0.506736 0.864375 0.658373 0.017 Uiso 1 1 calc R U . . .
N5_3 N 0.41915(7) 0.75090(8) 0.58689(5) 0.01195(19) Uani 1 1 d . . . . .
C6_3 C 0.15546(9) 0.84035(10) 0.60754(7) 0.0147(2) Uani 1 1 d . . . . .
H6_3 H 0.116910 0.779694 0.577494 0.018 Uiso 1 1 calc R U . . .
C7_3 C 0.12647(10) 0.83686(11) 0.69118(7) 0.0216(3) Uani 1 1 d . . . . .
H7A_3 H 0.149811 0.766846 0.715443 0.032 Uiso 1 1 calc R U . . .
H7B_3 H 0.050039 0.843536 0.690958 0.032 Uiso 1 1 calc R U . . .
H7C_3 H 0.160890 0.897946 0.720991 0.032 Uiso 1 1 calc R U . . .
C8_3 C 0.12470(10) 0.94890(10) 0.56734(8) 0.0209(3) Uani 1 1 d . . . . .
H8A_3 H 0.162425 1.009410 0.595587 0.031 Uiso 1 1 calc R U . . .
H8B_3 H 0.048769 0.960253 0.567105 0.031 Uiso 1 1 calc R U . . .
H8C_3 H 0.143087 0.946974 0.513421 0.031 Uiso 1 1 calc R U . . .
C9_3 C 0.50286(9) 0.67746(9) 0.56315(7) 0.0147(2) Uani 1 1 d . . . . .
H9_3 H 0.469864 0.622336 0.524976 0.018 Uiso 1 1 calc R U . . .
C10_3 C 0.55388(10) 0.61575(11) 0.63454(8) 0.0206(3) Uani 1 1 d . . . . .
H10A_3 H 0.593724 0.667660 0.669757 0.031 Uiso 1 1 calc R U . . .
H10B_3 H 0.601486 0.559276 0.617732 0.031 Uiso 1 1 calc R U . . .
H10C_3 H 0.499178 0.580685 0.661956 0.031 Uiso 1 1 calc R U . . .
C11_3 C 0.58413(9) 0.74310(11) 0.52336(7) 0.0193(2) Uani 1 1 d . . . . .
H11A_3 H 0.549181 0.781999 0.477972 0.029 Uiso 1 1 calc R U . . .
H11B_3 H 0.637151 0.692822 0.506209 0.029 Uiso 1 1 calc R U . . .
H11C_3 H 0.618231 0.796628 0.560354 0.029 Uiso 1 1 calc R U . . .


_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_1 C1_3 1.8984(11) 2_556 ?
Ni1_1 C1_3 1.8984(11) . ?
Ni1_1 N1_2 1.9006(10) . ?
Ni1_1 N1_2 1.9006(10) 2_556 ?
B1_2 C2_2 1.5808(19) . ?
B1_2 C1_2 1.5939(18) . ?
B1_2 H3_2 1.118(19) . ?
B1_2 H4_2 1.125(19) . ?
C1_2 N1_2 1.1315(16) . ?
C2_2 N2_2 1.1438(18) . ?
C1_3 N2_3 1.3513(14) . ?
C1_3 N5_3 1.3580(14) . ?
N2_3 C3_3 1.3876(14) . ?
N2_3 C6_3 1.4792(14) . ?
C3_3 C4_3 1.3463(17) . ?
C3_3 H3_3 0.9500 . ?
C4_3 N5_3 1.3848(14) . ?
C4_3 H4_3 0.9500 . ?
N5_3 C9_3 1.4822(14) . ?
C6_3 C8_3 1.5214(16) . ?
C6_3 C7_3 1.5226(17) . ?
C6_3 H6_3 1.0000 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 C11_3 1.5262(16) . ?
C9_3 C10_3 1.5264(16) . ?
C9_3 H9_3 1.0000 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_3 Ni1_1 C1_3 90.92(6) 2_556 . ?
C1_3 Ni1_1 N1_2 89.87(4) 2_556 . ?
C1_3 Ni1_1 N1_2 174.65(4) . . ?
C1_3 Ni1_1 N1_2 174.65(4) 2_556 2_556 ?
C1_3 Ni1_1 N1_2 89.87(4) . 2_556 ?
N1_2 Ni1_1 N1_2 89.83(6) . 2_556 ?
C2_2 B1_2 C1_2 112.11(11) . . ?
C2_2 B1_2 H3_2 110.2(10) . . ?
C1_2 B1_2 H3_2 107.9(10) . . ?
C2_2 B1_2 H4_2 109.4(10) . . ?
C1_2 B1_2 H4_2 106.0(10) . . ?
H3_2 B1_2 H4_2 111.2(14) . . ?
N1_2 C1_2 B1_2 174.74(12) . . ?
C1_2 N1_2 Ni1_1 179.40(10) . . ?
N2_2 C2_2 B1_2 176.42(13) . . ?
N2_3 C1_3 N5_3 105.21(9) . . ?
N2_3 C1_3 Ni1_1 129.87(8) . . ?
N5_3 C1_3 Ni1_1 124.93(8) . . ?
C1_3 N2_3 C3_3 110.72(9) . . ?
C1_3 N2_3 C6_3 125.83(9) . . ?
C3_3 N2_3 C6_3 123.39(9) . . ?
C4_3 C3_3 N2_3 106.59(10) . . ?
C4_3 C3_3 H3_3 126.7 . . ?
N2_3 C3_3 H3_3 126.7 . . ?
C3_3 C4_3 N5_3 107.22(10) . . ?
C3_3 C4_3 H4_3 126.4 . . ?
N5_3 C4_3 H4_3 126.4 . . ?
C1_3 N5_3 C4_3 110.26(9) . . ?
C1_3 N5_3 C9_3 126.70(9) . . ?
C4_3 N5_3 C9_3 122.95(9) . . ?
N2_3 C6_3 C8_3 109.78(10) . . ?
N2_3 C6_3 C7_3 110.13(9) . . ?
C8_3 C6_3 C7_3 112.14(10) . . ?
N2_3 C6_3 H6_3 108.2 . . ?
C8_3 C6_3 H6_3 108.2 . . ?
C7_3 C6_3 H6_3 108.2 . . ?
C6_3 C7_3 H7A_3 109.5 . . ?
C6_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C6_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C6_3 C8_3 H8A_3 109.5 . . ?
C6_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C6_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
N5_3 C9_3 C11_3 110.68(9) . . ?
N5_3 C9_3 C10_3 109.56(9) . . ?
C11_3 C9_3 C10_3 111.27(10) . . ?
N5_3 C9_3 H9_3 108.4 . . ?
C11_3 C9_3 H9_3 108.4 . . ?
C10_3 C9_3 H9_3 108.4 . . ?
C9_3 C10_3 H10A_3 109.5 . . ?
C9_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C9_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C9_3 C11_3 H11A_3 109.5 . . ?
C9_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C9_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_Compound_trans_6c
_database_code_depnum_ccdc_archive 'CCDC 2328070'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C45 H49 B Cl N7 Ni), 3(C2 H3 N)'
_chemical_formula_sum            'C96 H107 B2 Cl2 N17 Ni2'
_chemical_formula_weight         1708.92

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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6146(2)
_cell_length_b                   13.8399(3)
_cell_length_c                   17.0596(4)
_cell_angle_alpha                88.042(2)
_cell_angle_beta                 89.663(2)
_cell_angle_gamma                68.476(2)
_cell_volume                     2329.95(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29320
_cell_measurement_theta_min      2.6030
_cell_measurement_theta_max      79.7980

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             902
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.447
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_T_min  0.68598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            46421
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.592
_diffrn_reflns_theta_max         80.150
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9905
_reflns_number_gt                8916
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
'the molecule crystallized with two disordered acetonitrile solvent molecules. One of which lying on a symmetry element and was therefore refined as a ghost using PART -1. The other ones ADPs were adjusted using similarity and rigid body restraints'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+1.3990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9905
_refine_ls_number_parameters     598
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_1 Ni 0.31454(2) 0.80179(2) 0.78850(2) 0.01461(8) Uani 1 1 d . . . . .
F2_1 Cl 0.29403(4) 0.82388(3) 0.91273(2) 0.02681(10) Uani 1 1 d . . . . .
C1_2 C 0.44129(15) 0.87217(12) 0.78951(9) 0.0165(3) Uani 1 1 d . . . . .
N2_2 N 0.56140(13) 0.84567(10) 0.82764(8) 0.0179(3) Uani 1 1 d . . . . .
C3_2 C 0.61327(16) 0.92417(13) 0.81919(10) 0.0230(3) Uani 1 1 d . . . . .
H3_2 H 0.696004 0.923674 0.840498 0.028 Uiso 1 1 calc R U . . .
C4_2 C 0.52410(16) 1.00087(13) 0.77517(10) 0.0238(3) Uani 1 1 d . . . . .
H4_2 H 0.531536 1.064990 0.759218 0.029 Uiso 1 1 calc R U . . .
N5_2 N 0.41891(13) 0.96810(10) 0.75752(8) 0.0183(3) Uani 1 1 d . . . . .
C6_2 C 0.63721(15) 0.74591(12) 0.86493(10) 0.0188(3) Uani 1 1 d . . . . .
C7_2 C 0.69846(15) 0.66135(12) 0.81721(10) 0.0200(3) Uani 1 1 d . . . . .
C8_2 C 0.77672(16) 0.56691(13) 0.85374(10) 0.0224(3) Uani 1 1 d . . . . .
H8_2 H 0.820220 0.508633 0.822415 0.027 Uiso 1 1 calc R U . . .
C9_2 C 0.79299(16) 0.55552(13) 0.93497(11) 0.0250(3) Uani 1 1 d . . . . .
C10_2 C 0.73341(17) 0.64190(14) 0.97992(10) 0.0257(3) Uani 1 1 d . . . . .
H10_2 H 0.745768 0.634838 1.035224 0.031 Uiso 1 1 calc R U . . .
C11_2 C 0.65567(16) 0.73914(13) 0.94651(10) 0.0223(3) Uani 1 1 d . . . . .
C12_2 C 0.68786(17) 0.66998(14) 0.72915(10) 0.0263(3) Uani 1 1 d . . . . .
H12A_2 H 0.764149 0.613931 0.706658 0.039 Uiso 1 1 calc R U . . .
H12B_2 H 0.689900 0.737283 0.710841 0.039 Uiso 1 1 calc R U . . .
H12C_2 H 0.602642 0.664354 0.712586 0.039 Uiso 1 1 calc R U . . .
C13_2 C 0.8734(2) 0.44969(15) 0.97130(12) 0.0348(4) Uani 1 1 d . . . . .
H13A_2 H 0.816259 0.407936 0.974860 0.052 Uiso 1 1 calc R U . . .
H13B_2 H 0.903904 0.457743 1.023946 0.052 Uiso 1 1 calc R U . . .
H13C_2 H 0.952277 0.414784 0.938645 0.052 Uiso 1 1 calc R U . . .
C14_2 C 0.59627(18) 0.83227(15) 0.99692(11) 0.0290(4) Uani 1 1 d . . . . .
H14A_2 H 0.647124 0.878312 0.989240 0.043 Uiso 1 1 calc R U . . .
H14B_2 H 0.601792 0.809184 1.052174 0.043 Uiso 1 1 calc R U . . .
H14C_2 H 0.501267 0.869880 0.982122 0.043 Uiso 1 1 calc R U . . .
C15_2 C 0.31210(15) 1.02166(12) 0.70203(9) 0.0181(3) Uani 1 1 d . . . . .
C16_2 C 0.18398(16) 1.08265(12) 0.72842(10) 0.0199(3) Uani 1 1 d . . . . .
C17_2 C 0.08490(16) 1.13157(13) 0.67140(10) 0.0228(3) Uani 1 1 d . . . . .
H17_2 H -0.003409 1.173666 0.687679 0.027 Uiso 1 1 calc R U . . .
C18_2 C 0.11155(17) 1.12055(13) 0.59170(10) 0.0252(3) Uani 1 1 d . . . . .
C19_2 C 0.24232(17) 1.06047(13) 0.56814(10) 0.0226(3) Uani 1 1 d . . . . .
H19_2 H 0.261717 1.053585 0.513728 0.027 Uiso 1 1 calc R U . . .
C20_2 C 0.34475(16) 1.01052(12) 0.62221(10) 0.0197(3) Uani 1 1 d . . . . .
C21_2 C 0.15267(17) 1.09631(14) 0.81451(10) 0.0246(3) Uani 1 1 d . . . . .
H21A_2 H 0.065245 1.153068 0.821038 0.037 Uiso 1 1 calc R U . . .
H21B_2 H 0.223801 1.112921 0.840664 0.037 Uiso 1 1 calc R U . . .
H21C_2 H 0.148586 1.031827 0.837824 0.037 Uiso 1 1 calc R U . . .
C22_2 C 0.0015(2) 1.17115(19) 0.53137(12) 0.0416(5) Uani 1 1 d . . . . .
H22A_2 H 0.038098 1.200225 0.487650 0.062 Uiso 1 1 calc R U . . .
H22B_2 H -0.073117 1.226901 0.555451 0.062 Uiso 1 1 calc R U . . .
H22C_2 H -0.032049 1.119170 0.511862 0.062 Uiso 1 1 calc R U . . .
C23_2 C 0.48646(16) 0.94727(13) 0.59657(10) 0.0225(3) Uani 1 1 d . . . . .
H23A_2 H 0.485023 0.930571 0.541301 0.034 Uiso 1 1 calc R U . . .
H23B_2 H 0.521683 0.882778 0.628671 0.034 Uiso 1 1 calc R U . . .
H23C_2 H 0.544801 0.987340 0.603085 0.034 Uiso 1 1 calc R U . . .
C1_3 C 0.18630(15) 0.73252(12) 0.79668(9) 0.0164(3) Uani 1 1 d . . . . .
N2_3 N 0.05577(12) 0.77026(10) 0.82012(8) 0.0169(3) Uani 1 1 d . . . . .
C3_3 C 0.00390(16) 0.69167(13) 0.82656(10) 0.0211(3) Uani 1 1 d . . . . .
H3_3 H -0.085239 0.699056 0.841941 0.025 Uiso 1 1 calc R U . . .
C4_3 C 0.10369(16) 0.60322(13) 0.80692(10) 0.0224(3) Uani 1 1 d . . . . .
H4_3 H 0.099119 0.535996 0.805841 0.027 Uiso 1 1 calc R U . . .
N5_3 N 0.21501(13) 0.62967(10) 0.78848(8) 0.0178(3) Uani 1 1 d . . . . .
C6_3 C -0.02586(14) 0.87772(12) 0.83230(9) 0.0171(3) Uani 1 1 d . . . . .
C7_3 C -0.06486(15) 0.90896(12) 0.90882(9) 0.0185(3) Uani 1 1 d . . . . .
C8_3 C -0.14819(16) 1.01218(13) 0.91883(10) 0.0217(3) Uani 1 1 d . . . . .
H8_3 H -0.174541 1.035501 0.970259 0.026 Uiso 1 1 calc R U . . .
C9_3 C -0.19394(16) 1.08227(13) 0.85486(11) 0.0233(3) Uani 1 1 d . . . . .
C10_3 C -0.15631(16) 1.04730(13) 0.77981(10) 0.0227(3) Uani 1 1 d . . . . .
H10_3 H -0.189196 1.094249 0.736137 0.027 Uiso 1 1 calc R U . . .
C11_3 C -0.07140(15) 0.94494(13) 0.76680(9) 0.0199(3) Uani 1 1 d . . . . .
C12_3 C -0.02238(16) 0.83372(13) 0.97852(10) 0.0226(3) Uani 1 1 d . . . . .
H12A_3 H -0.077673 0.790452 0.980417 0.034 Uiso 1 1 calc R U . . .
H12B_3 H -0.035172 0.872522 1.026789 0.034 Uiso 1 1 calc R U . . .
H12C_3 H 0.073289 0.789325 0.973597 0.034 Uiso 1 1 calc R U . . .
C13_3 C -0.2831(2) 1.19408(14) 0.86746(12) 0.0341(4) Uani 1 1 d . . . . .
H13A_3 H -0.348290 1.219605 0.824065 0.051 Uiso 1 1 calc R U . . .
H13B_3 H -0.226943 1.236524 0.869533 0.051 Uiso 1 1 calc R U . . .
H13C_3 H -0.331943 1.198642 0.916968 0.051 Uiso 1 1 calc R U . . .
C14_3 C -0.03520(18) 0.90964(14) 0.68418(10) 0.0273(4) Uani 1 1 d . . . . .
H14A_3 H -0.101037 0.957717 0.647394 0.041 Uiso 1 1 calc R U . . .
H14B_3 H -0.036644 0.839668 0.679548 0.041 Uiso 1 1 calc R U . . .
H14C_3 H 0.055598 0.908598 0.671933 0.041 Uiso 1 1 calc R U . . .
C15_3 C 0.34158(16) 0.55885(12) 0.75909(10) 0.0193(3) Uani 1 1 d . . . . .
C16_3 C 0.34692(17) 0.53540(12) 0.67970(10) 0.0218(3) Uani 1 1 d . . . . .
C17_3 C 0.47123(18) 0.47273(13) 0.65000(11) 0.0255(3) Uani 1 1 d . . . . .
H17_3 H 0.478102 0.457183 0.595963 0.031 Uiso 1 1 calc R U . . .
C18_3 C 0.58641(17) 0.43206(13) 0.69798(11) 0.0263(4) Uani 1 1 d . . . . .
C19_3 C 0.57379(17) 0.45334(12) 0.77724(11) 0.0235(3) Uani 1 1 d . . . . .
H19_3 H 0.650791 0.423329 0.810492 0.028 Uiso 1 1 calc R U . . .
C20_3 C 0.45228(16) 0.51710(12) 0.80969(10) 0.0210(3) Uani 1 1 d . . . . .
C21_3 C 0.22202(18) 0.57578(14) 0.62846(10) 0.0262(3) Uani 1 1 d . . . . .
H21A_3 H 0.185848 0.651936 0.627427 0.039 Uiso 1 1 calc R U . . .
H21B_3 H 0.153596 0.550124 0.649538 0.039 Uiso 1 1 calc R U . . .
H21C_3 H 0.245388 0.551548 0.575079 0.039 Uiso 1 1 calc R U . . .
C22_3 C 0.7209(2) 0.36609(16) 0.66437(13) 0.0388(5) Uani 1 1 d . . . . .
H22A_3 H 0.736449 0.398973 0.615393 0.058 Uiso 1 1 calc R U . . .
H22B_3 H 0.720359 0.297061 0.653845 0.058 Uiso 1 1 calc R U . . .
H22C_3 H 0.793239 0.359310 0.702024 0.058 Uiso 1 1 calc R U . . .
C23_3 C 0.44358(18) 0.53652(15) 0.89618(10) 0.0274(4) Uani 1 1 d . . . . .
H23A_3 H 0.427054 0.609931 0.904251 0.041 Uiso 1 1 calc R U . . .
H23B_3 H 0.528911 0.493107 0.921837 0.041 Uiso 1 1 calc R U . . .
H23C_3 H 0.369100 0.519183 0.918771 0.041 Uiso 1 1 calc R U . . .
B1_4 B 0.4093(2) 0.72082(15) 0.53101(11) 0.0254(4) Uani 1 1 d . . . . .
H1_4 H 0.361(2) 0.6649(18) 0.5169(14) 0.038 Uiso 1 1 d . U . . .
C2_4 C 0.36340(16) 0.76024(12) 0.61732(10) 0.0208(3) Uani 1 1 d . . . . .
N3_4 N 0.33750(13) 0.78004(10) 0.68137(8) 0.0181(3) Uani 1 1 d . . . . .
C4_4 C 0.5689(2) 0.66425(16) 0.53089(11) 0.0355(4) Uani 1 1 d . . . . .
N5_4 N 0.6833(2) 0.62067(18) 0.52909(11) 0.0549(6) Uani 1 1 d . . . . .
C6_4 C 0.36338(18) 0.81207(14) 0.46585(10) 0.0246(3) Uani 1 1 d . . . . .
N7_4 N 0.33205(18) 0.87312(13) 0.41544(10) 0.0345(4) Uani 1 1 d . . . . .
N1_51 N 0.1743(9) 0.3479(4) 0.7925(3) 0.0804(18) Uani 0.429(5) 1 d D U P A 1
C2_51 C 0.2264(9) 0.3214(5) 0.7345(3) 0.0583(14) Uani 0.429(5) 1 d D U P A 1
C3_51 C 0.3079(14) 0.2866(15) 0.6650(5) 0.050(2) Uani 0.429(5) 1 d D U P A 1
H3A_51 H 0.308220 0.218242 0.651377 0.076 Uiso 0.429(5) 1 calc R U P A 1
H3B_51 H 0.400860 0.281470 0.675382 0.076 Uiso 0.429(5) 1 calc R U P A 1
H3C_51 H 0.269606 0.336449 0.621281 0.076 Uiso 0.429(5) 1 calc R U P A 1
N1_52 N 0.3090(7) 0.3132(4) 0.8130(2) 0.0736(14) Uani 0.571(5) 1 d D U P A 2
C2_52 C 0.3170(6) 0.2974(3) 0.7479(2) 0.0479(10) Uani 0.571(5) 1 d D U P A 2
C3_52 C 0.3337(8) 0.2740(10) 0.6653(3) 0.0357(14) Uani 0.571(5) 1 d D U P A 2
H3A_52 H 0.313041 0.338683 0.633953 0.054 Uiso 0.571(5) 1 calc R U P A 2
H3B_52 H 0.271930 0.239604 0.650434 0.054 Uiso 0.571(5) 1 calc R U P A 2
H3C_52 H 0.427314 0.227990 0.655902 0.054 Uiso 0.571(5) 1 calc R U P A 2
N1_61 N 0.9977(4) 0.5722(4) 0.3029(3) 0.0627(13) Uani 0.5 1 d D . P B -5
C2_61 C 1.0013(4) 0.5654(4) 0.3695(3) 0.0515(13) Uani 0.5 1 d D . P B -5
C3_61 C 1.0034(5) 0.5563(5) 0.4545(3) 0.0683(17) Uani 0.5 1 d D . P B -5
H3A_61 H 1.052376 0.597519 0.475638 0.102 Uiso 0.5 1 calc R U P B -5
H3B_61 H 1.048944 0.483198 0.471162 0.102 Uiso 0.5 1 calc R U P B -5
H3C_61 H 0.910346 0.581864 0.474055 0.102 Uiso 0.5 1 calc R U P B -5


_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_1 N3_4 1.8625(14) . ?
Ni1_1 C1_2 1.9293(15) . ?
Ni1_1 C1_3 1.9334(15) . ?
Ni1_1 F2_1 2.1499(5) . ?
C1_2 N2_2 1.3541(19) . ?
C1_2 N5_2 1.355(2) . ?
N2_2 C3_2 1.390(2) . ?
N2_2 C6_2 1.445(2) . ?
C3_2 C4_2 1.343(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 N5_2 1.388(2) . ?
C4_2 H4_2 0.9500 . ?
N5_2 C15_2 1.442(2) . ?
C6_2 C7_2 1.398(2) . ?
C6_2 C11_2 1.402(2) . ?
C7_2 C8_2 1.393(2) . ?
C7_2 C12_2 1.505(2) . ?
C8_2 C9_2 1.394(2) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.385(3) . ?
C9_2 C13_2 1.512(2) . ?
C10_2 C11_2 1.398(2) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C14_2 1.507(2) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C15_2 C16_2 1.393(2) . ?
C15_2 C20_2 1.403(2) . ?
C16_2 C17_2 1.398(2) . ?
C16_2 C21_2 1.507(2) . ?
C17_2 C18_2 1.389(2) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.396(2) . ?
C18_2 C22_2 1.510(2) . ?
C19_2 C20_2 1.388(2) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C23_2 1.507(2) . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
C22_2 H22A_2 0.9800 . ?
C22_2 H22B_2 0.9800 . ?
C22_2 H22C_2 0.9800 . ?
C23_2 H23A_2 0.9800 . ?
C23_2 H23B_2 0.9800 . ?
C23_2 H23C_2 0.9800 . ?
C1_3 N2_3 1.3525(19) . ?
C1_3 N5_3 1.354(2) . ?
N2_3 C3_3 1.389(2) . ?
N2_3 C6_3 1.4419(19) . ?
C3_3 C4_3 1.344(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 N5_3 1.391(2) . ?
C4_3 H4_3 0.9500 . ?
N5_3 C15_3 1.441(2) . ?
C6_3 C11_3 1.398(2) . ?
C6_3 C7_3 1.401(2) . ?
C7_3 C8_3 1.393(2) . ?
C7_3 C12_3 1.510(2) . ?
C8_3 C9_3 1.399(2) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.388(2) . ?
C9_3 C13_3 1.511(2) . ?
C10_3 C11_3 1.397(2) . ?
C10_3 H10_3 0.9500 . ?
C11_3 C14_3 1.508(2) . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C13_3 H13A_3 0.9800 . ?
C13_3 H13B_3 0.9800 . ?
C13_3 H13C_3 0.9800 . ?
C14_3 H14A_3 0.9800 . ?
C14_3 H14B_3 0.9800 . ?
C14_3 H14C_3 0.9800 . ?
C15_3 C20_3 1.393(2) . ?
C15_3 C16_3 1.399(2) . ?
C16_3 C17_3 1.390(2) . ?
C16_3 C21_3 1.507(2) . ?
C17_3 C18_3 1.399(3) . ?
C17_3 H17_3 0.9500 . ?
C18_3 C19_3 1.389(3) . ?
C18_3 C22_3 1.506(2) . ?
C19_3 C20_3 1.392(2) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C23_3 1.505(2) . ?
C21_3 H21A_3 0.9800 . ?
C21_3 H21B_3 0.9800 . ?
C21_3 H21C_3 0.9800 . ?
C22_3 H22A_3 0.9800 . ?
C22_3 H22B_3 0.9800 . ?
C22_3 H22C_3 0.9800 . ?
C23_3 H23A_3 0.9800 . ?
C23_3 H23B_3 0.9800 . ?
C23_3 H23C_3 0.9800 . ?
B1_4 C4_4 1.585(3) . ?
B1_4 C6_4 1.590(3) . ?
B1_4 C2_4 1.598(2) . ?
B1_4 H1_4 1.11(2) . ?
C2_4 N3_4 1.143(2) . ?
C4_4 N5_4 1.141(3) . ?
C6_4 N7_4 1.145(2) . ?
N1_51 C2_51 1.136(4) . ?
C2_51 C3_51 1.452(4) . ?
C3_51 H3A_51 0.9800 . ?
C3_51 H3B_51 0.9800 . ?
C3_51 H3C_51 0.9800 . ?
N1_52 C2_52 1.136(4) . ?
C2_52 C3_52 1.451(4) . ?
C3_52 H3A_52 0.9800 . ?
C3_52 H3B_52 0.9800 . ?
C3_52 H3C_52 0.9800 . ?
N1_61 C2_61 1.136(4) . ?
C2_61 C3_61 1.451(4) . ?
C3_61 H3A_61 0.9800 . ?
C3_61 H3B_61 0.9800 . ?
C3_61 H3C_61 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3_4 Ni1_1 C1_2 92.13(6) . . ?
N3_4 Ni1_1 C1_3 92.54(6) . . ?
C1_2 Ni1_1 C1_3 175.32(6) . . ?
N3_4 Ni1_1 F2_1 178.33(4) . . ?
C1_2 Ni1_1 F2_1 87.21(5) . . ?
C1_3 Ni1_1 F2_1 88.10(5) . . ?
N2_2 C1_2 N5_2 104.53(13) . . ?
N2_2 C1_2 Ni1_1 129.75(11) . . ?
N5_2 C1_2 Ni1_1 125.35(11) . . ?
C1_2 N2_2 C3_2 110.88(13) . . ?
C1_2 N2_2 C6_2 126.39(13) . . ?
C3_2 N2_2 C6_2 122.35(13) . . ?
C4_2 C3_2 N2_2 106.91(14) . . ?
C4_2 C3_2 H3_2 126.5 . . ?
N2_2 C3_2 H3_2 126.5 . . ?
C3_2 C4_2 N5_2 106.56(14) . . ?
C3_2 C4_2 H4_2 126.7 . . ?
N5_2 C4_2 H4_2 126.7 . . ?
C1_2 N5_2 C4_2 111.12(13) . . ?
C1_2 N5_2 C15_2 124.30(13) . . ?
C4_2 N5_2 C15_2 123.84(13) . . ?
C7_2 C6_2 C11_2 122.42(15) . . ?
C7_2 C6_2 N2_2 118.28(14) . . ?
C11_2 C6_2 N2_2 119.10(14) . . ?
C8_2 C7_2 C6_2 117.64(15) . . ?
C8_2 C7_2 C12_2 119.55(15) . . ?
C6_2 C7_2 C12_2 122.76(14) . . ?
C7_2 C8_2 C9_2 121.84(16) . . ?
C7_2 C8_2 H8_2 119.1 . . ?
C9_2 C8_2 H8_2 119.1 . . ?
C10_2 C9_2 C8_2 118.64(15) . . ?
C10_2 C9_2 C13_2 122.10(17) . . ?
C8_2 C9_2 C13_2 119.26(17) . . ?
C9_2 C10_2 C11_2 122.11(16) . . ?
C9_2 C10_2 H10_2 118.9 . . ?
C11_2 C10_2 H10_2 118.9 . . ?
C10_2 C11_2 C6_2 117.25(16) . . ?
C10_2 C11_2 C14_2 120.69(16) . . ?
C6_2 C11_2 C14_2 122.05(15) . . ?
C7_2 C12_2 H12A_2 109.5 . . ?
C7_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C7_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C9_2 C13_2 H13A_2 109.5 . . ?
C9_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C9_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C11_2 C14_2 H14A_2 109.5 . . ?
C11_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C11_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
C16_2 C15_2 C20_2 122.85(14) . . ?
C16_2 C15_2 N5_2 120.15(14) . . ?
C20_2 C15_2 N5_2 116.99(13) . . ?
C15_2 C16_2 C17_2 117.11(15) . . ?
C15_2 C16_2 C21_2 121.86(14) . . ?
C17_2 C16_2 C21_2 121.03(14) . . ?
C18_2 C17_2 C16_2 122.07(15) . . ?
C18_2 C17_2 H17_2 119.0 . . ?
C16_2 C17_2 H17_2 119.0 . . ?
C17_2 C18_2 C19_2 118.68(15) . . ?
C17_2 C18_2 C22_2 121.01(16) . . ?
C19_2 C18_2 C22_2 120.31(16) . . ?
C20_2 C19_2 C18_2 121.68(16) . . ?
C20_2 C19_2 H19_2 119.2 . . ?
C18_2 C19_2 H19_2 119.2 . . ?
C19_2 C20_2 C15_2 117.57(14) . . ?
C19_2 C20_2 C23_2 121.54(15) . . ?
C15_2 C20_2 C23_2 120.89(14) . . ?
C16_2 C21_2 H21A_2 109.5 . . ?
C16_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
C16_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
C18_2 C22_2 H22A_2 109.5 . . ?
C18_2 C22_2 H22B_2 109.5 . . ?
H22A_2 C22_2 H22B_2 109.5 . . ?
C18_2 C22_2 H22C_2 109.5 . . ?
H22A_2 C22_2 H22C_2 109.5 . . ?
H22B_2 C22_2 H22C_2 109.5 . . ?
C20_2 C23_2 H23A_2 109.5 . . ?
C20_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
C20_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
N2_3 C1_3 N5_3 104.54(13) . . ?
N2_3 C1_3 Ni1_1 129.20(11) . . ?
N5_3 C1_3 Ni1_1 125.85(11) . . ?
C1_3 N2_3 C3_3 110.93(13) . . ?
C1_3 N2_3 C6_3 126.45(13) . . ?
C3_3 N2_3 C6_3 122.50(13) . . ?
C4_3 C3_3 N2_3 107.01(14) . . ?
C4_3 C3_3 H3_3 126.5 . . ?
N2_3 C3_3 H3_3 126.5 . . ?
C3_3 C4_3 N5_3 106.32(14) . . ?
C3_3 C4_3 H4_3 126.8 . . ?
N5_3 C4_3 H4_3 126.8 . . ?
C1_3 N5_3 C4_3 111.21(13) . . ?
C1_3 N5_3 C15_3 123.98(13) . . ?
C4_3 N5_3 C15_3 124.67(13) . . ?
C11_3 C6_3 C7_3 122.44(14) . . ?
C11_3 C6_3 N2_3 118.63(14) . . ?
C7_3 C6_3 N2_3 118.75(14) . . ?
C8_3 C7_3 C6_3 117.74(15) . . ?
C8_3 C7_3 C12_3 120.37(15) . . ?
C6_3 C7_3 C12_3 121.87(14) . . ?
C7_3 C8_3 C9_3 121.48(15) . . ?
C7_3 C8_3 H8_3 119.3 . . ?
C9_3 C8_3 H8_3 119.3 . . ?
C10_3 C9_3 C8_3 118.92(15) . . ?
C10_3 C9_3 C13_3 120.71(16) . . ?
C8_3 C9_3 C13_3 120.37(16) . . ?
C9_3 C10_3 C11_3 121.75(15) . . ?
C9_3 C10_3 H10_3 119.1 . . ?
C11_3 C10_3 H10_3 119.1 . . ?
C10_3 C11_3 C6_3 117.62(15) . . ?
C10_3 C11_3 C14_3 120.01(15) . . ?
C6_3 C11_3 C14_3 122.34(15) . . ?
C7_3 C12_3 H12A_3 109.5 . . ?
C7_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C7_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C9_3 C13_3 H13A_3 109.5 . . ?
C9_3 C13_3 H13B_3 109.5 . . ?
H13A_3 C13_3 H13B_3 109.5 . . ?
C9_3 C13_3 H13C_3 109.5 . . ?
H13A_3 C13_3 H13C_3 109.5 . . ?
H13B_3 C13_3 H13C_3 109.5 . . ?
C11_3 C14_3 H14A_3 109.5 . . ?
C11_3 C14_3 H14B_3 109.5 . . ?
H14A_3 C14_3 H14B_3 109.5 . . ?
C11_3 C14_3 H14C_3 109.5 . . ?
H14A_3 C14_3 H14C_3 109.5 . . ?
H14B_3 C14_3 H14C_3 109.5 . . ?
C20_3 C15_3 C16_3 122.90(15) . . ?
C20_3 C15_3 N5_3 119.53(14) . . ?
C16_3 C15_3 N5_3 117.57(14) . . ?
C17_3 C16_3 C15_3 117.65(15) . . ?
C17_3 C16_3 C21_3 121.20(15) . . ?
C15_3 C16_3 C21_3 121.16(15) . . ?
C16_3 C17_3 C18_3 121.40(16) . . ?
C16_3 C17_3 H17_3 119.3 . . ?
C18_3 C17_3 H17_3 119.3 . . ?
C19_3 C18_3 C17_3 118.55(15) . . ?
C19_3 C18_3 C22_3 120.83(16) . . ?
C17_3 C18_3 C22_3 120.63(17) . . ?
C18_3 C19_3 C20_3 122.32(15) . . ?
C18_3 C19_3 H19_3 118.8 . . ?
C20_3 C19_3 H19_3 118.8 . . ?
C19_3 C20_3 C15_3 117.04(15) . . ?
C19_3 C20_3 C23_3 120.20(15) . . ?
C15_3 C20_3 C23_3 122.75(15) . . ?
C16_3 C21_3 H21A_3 109.5 . . ?
C16_3 C21_3 H21B_3 109.5 . . ?
H21A_3 C21_3 H21B_3 109.5 . . ?
C16_3 C21_3 H21C_3 109.5 . . ?
H21A_3 C21_3 H21C_3 109.5 . . ?
H21B_3 C21_3 H21C_3 109.5 . . ?
C18_3 C22_3 H22A_3 109.5 . . ?
C18_3 C22_3 H22B_3 109.5 . . ?
H22A_3 C22_3 H22B_3 109.5 . . ?
C18_3 C22_3 H22C_3 109.5 . . ?
H22A_3 C22_3 H22C_3 109.5 . . ?
H22B_3 C22_3 H22C_3 109.5 . . ?
C20_3 C23_3 H23A_3 109.5 . . ?
C20_3 C23_3 H23B_3 109.5 . . ?
H23A_3 C23_3 H23B_3 109.5 . . ?
C20_3 C23_3 H23C_3 109.5 . . ?
H23A_3 C23_3 H23C_3 109.5 . . ?
H23B_3 C23_3 H23C_3 109.5 . . ?
C4_4 B1_4 C6_4 110.17(15) . . ?
C4_4 B1_4 C2_4 108.44(15) . . ?
C6_4 B1_4 C2_4 112.98(15) . . ?
C4_4 B1_4 H1_4 109.9(12) . . ?
C6_4 B1_4 H1_4 107.7(12) . . ?
C2_4 B1_4 H1_4 107.6(12) . . ?
N3_4 C2_4 B1_4 174.08(17) . . ?
C2_4 N3_4 Ni1_1 173.62(13) . . ?
N5_4 C4_4 B1_4 177.4(2) . . ?
N7_4 C6_4 B1_4 175.68(18) . . ?
N1_51 C2_51 C3_51 173.2(10) . . ?
C2_51 C3_51 H3A_51 109.5 . . ?
C2_51 C3_51 H3B_51 109.5 . . ?
H3A_51 C3_51 H3B_51 109.5 . . ?
C2_51 C3_51 H3C_51 109.5 . . ?
H3A_51 C3_51 H3C_51 109.5 . . ?
H3B_51 C3_51 H3C_51 109.5 . . ?
N1_52 C2_52 C3_52 177.3(7) . . ?
C2_52 C3_52 H3A_52 109.5 . . ?
C2_52 C3_52 H3B_52 109.5 . . ?
H3A_52 C3_52 H3B_52 109.5 . . ?
C2_52 C3_52 H3C_52 109.5 . . ?
H3A_52 C3_52 H3C_52 109.5 . . ?
H3B_52 C3_52 H3C_52 109.5 . . ?
N1_61 C2_61 C3_61 178.8(5) . . ?
C2_61 C3_61 H3A_61 109.5 . . ?
C2_61 C3_61 H3B_61 109.5 . . ?
H3A_61 C3_61 H3B_61 109.5 . . ?
C2_61 C3_61 H3C_61 109.5 . . ?
H3A_61 C3_61 H3C_61 109.5 . . ?
H3B_61 C3_61 H3C_61 109.5 . . ?

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.056

