# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Complex_4b
_database_code_depnum_ccdc_archive 'CCDC 2064828'
loop_
_audit_author_name
_audit_author_address
'Wei Gao'
;Jilin University
China
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H80 N4 Ni'
_chemical_formula_weight         1060.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   Pbcn

loop_
_symmetry_equiv_pos_as_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                   17.5141(15)
_cell_length_b                   15.6450(14)
_cell_length_c                   21.5767(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5912.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    3097
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      23.52

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9156
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36234
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5232
_reflns_number_gt                3411
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0582P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         5232
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15491(14) 0.22665(15) 0.27321(12) 0.0206(6) Uani 1 1 d . . .
C2 C 0.23610(14) 0.21315(16) 0.28937(12) 0.0242(6) Uani 1 1 d . . .
C3 C 0.27648(15) 0.17798(17) 0.33776(12) 0.0283(7) Uani 1 1 d . . .
H3 H 0.2506 0.1531 0.3720 0.034 Uiso 1 1 calc R . .
C4 C 0.35699(15) 0.17945(18) 0.33573(13) 0.0312(7) Uani 1 1 d . . .
H4 H 0.3847 0.1560 0.3696 0.037 Uiso 1 1 calc R . .
C5 C 0.39661(15) 0.21314(17) 0.28722(12) 0.0282(7) Uani 1 1 d . . .
H5 H 0.4508 0.2128 0.2878 0.034 Uiso 1 1 calc R . .
C6 C 0.35717(15) 0.24892(15) 0.23561(12) 0.0246(6) Uani 1 1 d . . .
C7 C 0.27777(14) 0.24734(15) 0.23833(11) 0.0224(6) Uani 1 1 d . . .
C8 C 0.39017(16) 0.28664(17) 0.18225(13) 0.0306(7) Uani 1 1 d . . .
H8 H 0.4441 0.2889 0.1778 0.037 Uiso 1 1 calc R . .
C9 C 0.34370(15) 0.31990(17) 0.13690(13) 0.0310(7) Uani 1 1 d . . .
H9 H 0.3668 0.3459 0.1018 0.037 Uiso 1 1 calc R . .
C10 C 0.26327(15) 0.31720(18) 0.14015(12) 0.0291(7) Uani 1 1 d . . .
H10 H 0.2330 0.3404 0.1077 0.035 Uiso 1 1 calc R . .
C11 C 0.22964(14) 0.28033(16) 0.19117(11) 0.0225(6) Uani 1 1 d . . .
C12 C 0.15122(14) 0.26445(16) 0.21342(12) 0.0217(6) Uani 1 1 d . . .
C13 C 0.10230(14) 0.17500(16) 0.36290(11) 0.0224(6) Uani 1 1 d . . .
C14 C 0.10561(15) 0.08540(17) 0.36901(12) 0.0272(6) Uani 1 1 d . . .
C15 C 0.13402(16) 0.05201(18) 0.42392(13) 0.0334(7) Uani 1 1 d . . .
H15 H 0.1372 -0.0082 0.4288 0.040 Uiso 1 1 calc R . .
C16 C 0.15779(17) 0.10432(19) 0.47156(13) 0.0377(8) Uani 1 1 d . . .
H16 H 0.1794 0.0802 0.5080 0.045 Uiso 1 1 calc R . .
C17 C 0.15006(16) 0.19229(19) 0.46624(13) 0.0359(7) Uani 1 1 d . . .
H17 H 0.1640 0.2278 0.5001 0.043 Uiso 1 1 calc R . .
C18 C 0.12222(15) 0.22957(18) 0.41214(12) 0.0282(7) Uani 1 1 d . . .
C19 C 0.08285(16) 0.02697(17) 0.31578(13) 0.0335(7) Uani 1 1 d . . .
H19 H 0.0516 0.0616 0.2863 0.040 Uiso 1 1 calc R . .
C20 C 0.0334(2) -0.0477(2) 0.33740(16) 0.0654(11) Uani 1 1 d . . .
H20A H 0.0631 -0.0844 0.3653 0.098 Uiso 1 1 calc R . .
H20B H 0.0168 -0.0811 0.3014 0.098 Uiso 1 1 calc R . .
H20C H -0.0114 -0.0257 0.3594 0.098 Uiso 1 1 calc R . .
C21 C 0.1524(2) -0.0054(2) 0.28037(16) 0.0604(10) Uani 1 1 d . . .
H21A H 0.1817 0.0433 0.2646 0.091 Uiso 1 1 calc R . .
H21B H 0.1356 -0.0410 0.2456 0.091 Uiso 1 1 calc R . .
H21C H 0.1845 -0.0395 0.3082 0.091 Uiso 1 1 calc R . .
C22 C 0.11602(17) 0.32665(18) 0.40724(13) 0.0343(7) Uani 1 1 d . . .
H22 H 0.0795 0.3399 0.3730 0.041 Uiso 1 1 calc R . .
C23 C 0.08399(18) 0.3656(2) 0.46680(14) 0.0459(9) Uani 1 1 d . . .
H23A H 0.0379 0.3345 0.4792 0.069 Uiso 1 1 calc R . .
H23B H 0.0713 0.4258 0.4596 0.069 Uiso 1 1 calc R . .
H23C H 0.1223 0.3616 0.4998 0.069 Uiso 1 1 calc R . .
C24 C 0.19169(19) 0.3699(2) 0.39188(17) 0.0574(10) Uani 1 1 d . . .
H24A H 0.2307 0.3514 0.4215 0.086 Uiso 1 1 calc R . .
H24B H 0.1856 0.4321 0.3944 0.086 Uiso 1 1 calc R . .
H24C H 0.2074 0.3541 0.3498 0.086 Uiso 1 1 calc R . .
C25 C 0.08618(14) 0.31306(17) 0.12810(12) 0.0225(6) Uani 1 1 d . . .
C26 C 0.09922(16) 0.25731(17) 0.07801(13) 0.0291(7) Uani 1 1 d . . .
C27 C 0.11757(17) 0.2937(2) 0.02074(13) 0.0389(8) Uani 1 1 d . . .
H27 H 0.1270 0.2575 -0.0138 0.047 Uiso 1 1 calc R . .
C28 C 0.12221(18) 0.3813(2) 0.01329(14) 0.0433(8) Uani 1 1 d . . .
H28 H 0.1369 0.4047 -0.0255 0.052 Uiso 1 1 calc R . .
C29 C 0.10545(17) 0.43449(19) 0.06239(13) 0.0371(8) Uani 1 1 d . . .
H29 H 0.1069 0.4946 0.0564 0.045 Uiso 1 1 calc R . .
C30 C 0.08656(15) 0.40224(18) 0.12039(12) 0.0283(7) Uani 1 1 d . . .
C31 C 0.09570(17) 0.16054(18) 0.08466(13) 0.0365(7) Uani 1 1 d . . .
H31 H 0.0665 0.1476 0.1234 0.044 Uiso 1 1 calc R . .
C32 C 0.17499(19) 0.1195(2) 0.09112(17) 0.0590(10) Uani 1 1 d . . .
H32A H 0.2057 0.1329 0.0544 0.088 Uiso 1 1 calc R . .
H32B H 0.1695 0.0573 0.0949 0.088 Uiso 1 1 calc R . .
H32C H 0.2003 0.1420 0.1282 0.088 Uiso 1 1 calc R . .
C33 C 0.05336(18) 0.1186(2) 0.03054(14) 0.0479(9) Uani 1 1 d . . .
H33A H 0.0033 0.1456 0.0255 0.072 Uiso 1 1 calc R . .
H33B H 0.0466 0.0575 0.0391 0.072 Uiso 1 1 calc R . .
H33C H 0.0831 0.1257 -0.0076 0.072 Uiso 1 1 calc R . .
C34 C 0.07231(16) 0.46228(17) 0.17445(13) 0.0331(7) Uani 1 1 d . . .
H34 H 0.0504 0.4276 0.2091 0.040 Uiso 1 1 calc R . .
C35 C 0.0142(2) 0.5315(2) 0.15829(16) 0.0582(10) Uani 1 1 d . . .
H35A H 0.0356 0.5693 0.1266 0.087 Uiso 1 1 calc R . .
H35B H 0.0022 0.5648 0.1955 0.087 Uiso 1 1 calc R . .
H35C H -0.0325 0.5048 0.1424 0.087 Uiso 1 1 calc R . .
C36 C 0.1461(2) 0.5021(2) 0.19781(17) 0.0672(11) Uani 1 1 d . . .
H36A H 0.1814 0.4568 0.2107 0.101 Uiso 1 1 calc R . .
H36B H 0.1351 0.5393 0.2332 0.101 Uiso 1 1 calc R . .
H36C H 0.1695 0.5358 0.1646 0.101 Uiso 1 1 calc R . .
N1 N 0.08191(11) 0.27954(13) 0.19041(9) 0.0217(5) Uani 1 1 d . . .
N2 N 0.08931(11) 0.20985(13) 0.30153(9) 0.0220(5) Uani 1 1 d . . .
Ni1 Ni 0.0000 0.24442(3) 0.2500 0.02049(15) Uani 1 2 d S . .


_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 N2 1.328(3) . ?
C1 C12 1.421(4) . ?
C1 C2 1.479(3) . ?
C2 C3 1.376(3) . ?
C2 C7 1.425(3) . ?
C3 C4 1.411(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.425(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(4) . ?
C6 C8 1.417(4) . ?
C7 C11 1.419(3) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.476(3) . ?
C12 N1 1.333(3) . ?
C13 C18 1.407(4) . ?
C13 C14 1.409(4) . ?
C13 N2 1.450(3) . ?
C14 C15 1.387(4) . ?
C14 C19 1.521(4) . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(4) . ?
C17 H17 0.9500 . ?
C18 C22 1.526(4) . ?
C19 C21 1.524(4) . ?
C19 C20 1.528(4) . ?
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 . ?
C22 C24 1.525(4) . ?
C22 C23 1.529(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.405(4) . ?
C25 C26 1.407(4) . ?
C25 N1 1.445(3) . ?
C26 C27 1.398(4) . ?
C26 C31 1.522(4) . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(4) . ?
C29 H29 0.9500 . ?
C30 C34 1.518(4) . ?
C31 C33 1.531(4) . ?
C31 C32 1.536(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.521(4) . ?
C34 C35 1.526(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 Ni1 2.003(2) . ?
N2 Ni1 1.994(2) . ?
Ni1 N2 1.994(2) 3 ?
Ni1 N1 2.003(2) 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
N2 C1 C12 117.5(2) . . ?
N2 C1 C2 134.0(2) . . ?
C12 C1 C2 108.5(2) . . ?
C3 C2 C7 118.2(2) . . ?
C3 C2 C1 136.9(2) . . ?
C7 C2 C1 104.9(2) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 122.6(3) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C8 116.7(2) . . ?
C7 C6 C5 116.4(2) . . ?
C8 C6 C5 126.9(3) . . ?
C6 C7 C11 123.8(2) . . ?
C6 C7 C2 123.4(2) . . ?
C11 C7 C2 112.7(2) . . ?
C9 C8 C6 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C6 C8 H8 120.2 . . ?
C8 C9 C10 123.0(3) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C11 C10 C9 118.7(2) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C7 118.2(2) . . ?
C10 C11 C12 136.8(2) . . ?
C7 C11 C12 105.0(2) . . ?
N1 C12 C1 117.0(2) . . ?
N1 C12 C11 134.2(2) . . ?
C1 C12 C11 108.9(2) . . ?
C18 C13 C14 121.5(2) . . ?
C18 C13 N2 120.0(2) . . ?
C14 C13 N2 117.8(2) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C19 120.8(2) . . ?
C13 C14 C19 121.1(2) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 117.7(3) . . ?
C17 C18 C22 120.0(3) . . ?
C13 C18 C22 122.3(2) . . ?
C14 C19 C21 111.7(2) . . ?
C14 C19 C20 112.2(2) . . ?
C21 C19 C20 110.6(3) . . ?
C14 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
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 . . ?
C24 C22 C18 113.3(2) . . ?
C24 C22 C23 108.9(2) . . ?
C18 C22 C23 111.4(2) . . ?
C24 C22 H22 107.7 . . ?
C18 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 121.6(2) . . ?
C30 C25 N1 118.1(2) . . ?
C26 C25 N1 119.9(2) . . ?
C27 C26 C25 117.6(3) . . ?
C27 C26 C31 119.8(3) . . ?
C25 C26 C31 122.5(2) . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 117.9(3) . . ?
C29 C30 C34 120.4(2) . . ?
C25 C30 C34 121.5(2) . . ?
C26 C31 C33 112.0(2) . . ?
C26 C31 C32 112.8(2) . . ?
C33 C31 C32 109.1(2) . . ?
C26 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 111.6(2) . . ?
C30 C34 C35 111.9(2) . . ?
C36 C34 C35 110.6(3) . . ?
C30 C34 H34 107.5 . . ?
C36 C34 H34 107.5 . . ?
C35 C34 H34 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C12 N1 C25 111.3(2) . . ?
C12 N1 Ni1 111.38(17) . . ?
C25 N1 Ni1 137.20(16) . . ?
C1 N2 C13 111.0(2) . . ?
C1 N2 Ni1 111.62(17) . . ?
C13 N2 Ni1 137.25(16) . . ?
N2 Ni1 N2 148.52(12) 3 . ?
N2 Ni1 N1 106.16(8) 3 . ?
N2 Ni1 N1 82.56(8) . . ?
N2 Ni1 N1 82.56(8) 3 3 ?
N2 Ni1 N1 106.16(8) . 3 ?
N1 Ni1 N1 148.17(12) . 3 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.223
_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_Complex_5b
_database_code_depnum_ccdc_archive 'CCDC 2064829'
loop_
_audit_author_name
_audit_author_address
'Wei Gao'
;Jilin University
China
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_audit_creation_date             2021-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B C24 F20, C72 H80 N4 Ni'
_chemical_formula_sum            'C96 H80 B F20 N4 Ni'
_chemical_formula_weight         1739.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.7275(8)
_cell_length_b                   17.4047(10)
_cell_length_c                   20.4790(12)
_cell_angle_alpha                89.1040(10)
_cell_angle_beta                 73.4980(10)
_cell_angle_gamma                79.1310(10)
_cell_volume                     4938.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2827
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      20.54
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1794
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.1085
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26744
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.036
_diffrn_reflns_theta_min         1.549
_diffrn_ambient_temperature      184.65
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11653
_reflns_number_total             19042
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         19042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C31(H31), C34(H34), C55(H55), C58(H58), C67(H67), C70(H70)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C27(H27), C28(H28), C29(H29), C39(H39), C40(H40), C41(H41), C44(H44),
  C45(H45), C46(H46), C51(H51), C52(H52), C53(H53), C63(H63), C64(H64), C65(H65)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.4379(3) 0.1972(3) 0.1861(2) 0.0349(10) Uani 1 1 d . . . . .
C1 C -0.0606(3) 0.14129(19) 0.69352(17) 0.0278(8) Uani 1 1 d . . . . .
C2 C -0.1120(3) 0.0888(2) 0.66948(17) 0.0315(9) Uani 1 1 d . . . . .
C3 C -0.1696(3) 0.0363(2) 0.69996(19) 0.0374(9) Uani 1 1 d . . . . .
H3 H -0.1844 0.0290 0.7476 0.045 Uiso 1 1 calc R . . . .
C4 C -0.2056(3) -0.0061(2) 0.6580(2) 0.0474(11) Uani 1 1 d . . . . .
H4 H -0.2446 -0.0428 0.6783 0.057 Uiso 1 1 calc R . . . .
C5 C -0.1869(3) 0.0032(2) 0.5897(2) 0.0488(11) Uani 1 1 d . . . . .
H5 H -0.2132 -0.0265 0.5637 0.059 Uiso 1 1 calc R . . . .
C6 C -0.1289(3) 0.0565(2) 0.55689(18) 0.0368(9) Uani 1 1 d . . . . .
C7 C -0.0927(3) 0.0985(2) 0.59866(17) 0.0306(8) Uani 1 1 d . . . . .
C8 C -0.1013(3) 0.0711(2) 0.48644(19) 0.0464(11) Uani 1 1 d . . . . .
H8 H -0.1236 0.0440 0.4560 0.056 Uiso 1 1 calc R . . . .
C9 C -0.0428(3) 0.1239(2) 0.46167(19) 0.0447(11) Uani 1 1 d . . . . .
H9 H -0.0251 0.1323 0.4141 0.054 Uiso 1 1 calc R . . . .
C10 C -0.0080(3) 0.1662(2) 0.50484(18) 0.0370(9) Uani 1 1 d . . . . .
H10 H 0.0324 0.2027 0.4866 0.044 Uiso 1 1 calc R . . . .
C11 C -0.0335(3) 0.1537(2) 0.57318(17) 0.0309(8) Uani 1 1 d . . . . .
C12 C -0.0158(3) 0.18595(19) 0.63378(16) 0.0275(8) Uani 1 1 d . . . . .
C13 C -0.0922(3) 0.1084(2) 0.80522(16) 0.0299(8) Uani 1 1 d . . . . .
C14 C -0.0431(3) 0.0318(2) 0.81130(16) 0.0312(9) Uani 1 1 d . . . . .
C15 C -0.0957(3) -0.0154(2) 0.85618(17) 0.0363(9) Uani 1 1 d . . . . .
H15 H -0.0652 -0.0671 0.8621 0.044 Uiso 1 1 calc R . . . .
C16 C -0.1907(3) 0.0108(2) 0.89222(18) 0.0431(11) Uani 1 1 d . . . . .
H16 H -0.2259 -0.0240 0.9202 0.052 Uiso 1 1 calc R . . . .
C17 C -0.2354(3) 0.0875(2) 0.88807(18) 0.0412(10) Uani 1 1 d . . . . .
H17 H -0.3000 0.1057 0.9150 0.049 Uiso 1 1 calc R . . . .
C18 C -0.1860(3) 0.1383(2) 0.84449(17) 0.0345(9) Uani 1 1 d . . . . .
C19 C 0.0608(3) 0.0010(2) 0.77143(17) 0.0350(9) Uani 1 1 d . . . . .
H19 H 0.0941 0.0467 0.7624 0.042 Uiso 1 1 calc R . . . .
C20 C 0.1143(3) -0.0572(2) 0.8117(2) 0.0451(11) Uani 1 1 d . . . . .
H20A H 0.1018 -0.0354 0.8579 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.1838 -0.0664 0.7888 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.0914 -0.1068 0.8140 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.0720(3) -0.0380(2) 0.70254(19) 0.0495(11) Uani 1 1 d . . . . .
H21A H 0.0334 -0.0791 0.7092 0.074 Uiso 1 1 calc GR . . . .
H21B H 0.1401 -0.0611 0.6814 0.074 Uiso 1 1 calc GR . . . .
H21C H 0.0498 0.0012 0.6728 0.074 Uiso 1 1 calc GR . . . .
C22 C -0.2355(3) 0.2224(2) 0.83914(19) 0.0407(10) Uani 1 1 d . . . . .
H22 H -0.1840 0.2522 0.8166 0.049 Uiso 1 1 calc R . . . .
C23 C -0.2881(3) 0.2618(3) 0.9087(2) 0.0645(13) Uani 1 1 d . . . . .
H23A H -0.3418 0.2360 0.9311 0.097 Uiso 1 1 calc GR . . . .
H23B H -0.3132 0.3171 0.9033 0.097 Uiso 1 1 calc GR . . . .
H23C H -0.2434 0.2579 0.9365 0.097 Uiso 1 1 calc GR . . . .
C24 C -0.3030(4) 0.2270(3) 0.7945(2) 0.0717(15) Uani 1 1 d . . . . .
H24A H -0.2662 0.2053 0.7487 0.108 Uiso 1 1 calc GR . . . .
H24B H -0.3329 0.2817 0.7917 0.108 Uiso 1 1 calc GR . . . .
H24C H -0.3533 0.1967 0.8143 0.108 Uiso 1 1 calc GR . . . .
C25 C 0.0627(3) 0.2834(2) 0.58423(17) 0.0307(9) Uani 1 1 d . . . . .
C26 C 0.1581(3) 0.2582(2) 0.54655(17) 0.0317(9) Uani 1 1 d . . . . .
C27 C 0.1874(3) 0.2876(2) 0.48224(19) 0.0432(10) Uani 1 1 d . . . . .
H27 H 0.2518 0.2705 0.4547 0.052 Uiso 1 1 calc R . . . .
C28 C 0.1245(3) 0.3416(2) 0.45723(19) 0.0479(11) Uani 1 1 d . . . . .
H28 H 0.1450 0.3592 0.4122 0.057 Uiso 1 1 calc R . . . .
C29 C 0.0328(3) 0.3693(2) 0.49767(19) 0.0428(10) Uani 1 1 d . . . . .
H29 H -0.0085 0.4083 0.4810 0.051 Uiso 1 1 calc R . . . .
C30 C -0.0018(3) 0.3418(2) 0.56297(19) 0.0380(10) Uani 1 1 d . . . . .
C31 C 0.2271(3) 0.1987(2) 0.57332(19) 0.0358(9) Uani 1 1 d . . . . .
H31 H 0.2003 0.1990 0.6240 0.043 Uiso 1 1 calc R . . . .
C32 C 0.3278(3) 0.2182(3) 0.5575(2) 0.0562(12) Uani 1 1 d . . . . .
H32A H 0.3560 0.2179 0.5080 0.084 Uiso 1 1 calc GR . . . .
H32B H 0.3687 0.1790 0.5769 0.084 Uiso 1 1 calc GR . . . .
H32C H 0.3232 0.2701 0.5773 0.084 Uiso 1 1 calc GR . . . .
C33 C 0.2340(3) 0.1165(2) 0.5453(3) 0.0627(13) Uani 1 1 d . . . . .
H33A H 0.2605 0.1146 0.4955 0.094 Uiso 1 1 calc GR . . . .
H33B H 0.1696 0.1034 0.5574 0.094 Uiso 1 1 calc GR . . . .
H33C H 0.2764 0.0788 0.5648 0.094 Uiso 1 1 calc GR . . . .
C34 C -0.1037(3) 0.3730(2) 0.6065(2) 0.0419(10) Uani 1 1 d . . . . .
H34 H -0.1044 0.3641 0.6550 0.050 Uiso 1 1 calc R . . . .
C35 C -0.1809(3) 0.3324(3) 0.5932(3) 0.0758(15) Uani 1 1 d . . . . .
H35A H -0.1793 0.3365 0.5452 0.114 Uiso 1 1 calc GR . . . .
H35B H -0.2446 0.3577 0.6220 0.114 Uiso 1 1 calc GR . . . .
H35C H -0.1680 0.2771 0.6040 0.114 Uiso 1 1 calc GR . . . .
C36 C -0.1334(3) 0.4618(2) 0.6005(2) 0.0594(13) Uani 1 1 d . . . . .
H36A H -0.0824 0.4879 0.6060 0.089 Uiso 1 1 calc GR . . . .
H36B H -0.1935 0.4817 0.6361 0.089 Uiso 1 1 calc GR . . . .
H36C H -0.1431 0.4725 0.5556 0.089 Uiso 1 1 calc GR . . . .
C37 C 0.1082(3) 0.2933(2) 0.84259(16) 0.0278(8) Uani 1 1 d . . . . .
C38 C 0.1608(3) 0.3135(2) 0.88904(18) 0.0361(9) Uani 1 1 d . . . . .
C39 C 0.2168(3) 0.2725(2) 0.92582(18) 0.0415(10) Uani 1 1 d . . . . .
H39 H 0.2272 0.2170 0.9257 0.050 Uiso 1 1 calc R . . . .
C40 C 0.2590(3) 0.3148(3) 0.9642(2) 0.0487(11) Uani 1 1 d . . . . .
H40 H 0.2986 0.2866 0.9893 0.058 Uiso 1 1 calc R . . . .
C41 C 0.2444(3) 0.3953(3) 0.9662(2) 0.0534(12) Uani 1 1 d . . . . .
H41 H 0.2732 0.4215 0.9930 0.064 Uiso 1 1 calc R . . . .
C42 C 0.1870(3) 0.4393(2) 0.9286(2) 0.0454(11) Uani 1 1 d . . . . .
C43 C 0.1471(3) 0.3964(2) 0.89040(18) 0.0380(10) Uani 1 1 d . . . . .
C44 C 0.1646(4) 0.5216(3) 0.9258(2) 0.0601(14) Uani 1 1 d . . . . .
H44 H 0.1881 0.5535 0.9520 0.072 Uiso 1 1 calc R . . . .
C45 C 0.1101(4) 0.5556(2) 0.8859(2) 0.0613(14) Uani 1 1 d . . . . .
H45 H 0.0968 0.6111 0.8850 0.074 Uiso 1 1 calc R . . . .
C46 C 0.0723(3) 0.5125(2) 0.8459(2) 0.0482(11) Uani 1 1 d . . . . .
H46 H 0.0343 0.5384 0.8187 0.058 Uiso 1 1 calc R . . . .
C47 C 0.0916(3) 0.4322(2) 0.84714(18) 0.0381(10) Uani 1 1 d . . . . .
C48 C 0.0714(3) 0.36664(19) 0.81299(17) 0.0285(8) Uani 1 1 d . . . . .
C49 C 0.1245(3) 0.15996(19) 0.85610(17) 0.0268(8) Uani 1 1 d . . . . .
C50 C 0.0727(3) 0.1428(2) 0.92126(17) 0.0300(8) Uani 1 1 d . . . . .
C51 C 0.1173(3) 0.0819(2) 0.95318(19) 0.0355(9) Uani 1 1 d . . . . .
H51 H 0.0847 0.0695 0.9980 0.043 Uiso 1 1 calc R . . . .
C52 C 0.2074(3) 0.0395(2) 0.92120(19) 0.0390(10) Uani 1 1 d . . . . .
H52 H 0.2371 -0.0008 0.9444 0.047 Uiso 1 1 calc R . . . .
C53 C 0.2549(3) 0.0552(2) 0.85547(18) 0.0359(9) Uani 1 1 d . . . . .
H53 H 0.3166 0.0249 0.8333 0.043 Uiso 1 1 calc R . . . .
C54 C 0.2130(3) 0.1150(2) 0.82144(18) 0.0309(9) Uani 1 1 d . . . . .
C55 C -0.0288(3) 0.1881(2) 0.95799(18) 0.0332(9) Uani 1 1 d . . . . .
H55 H -0.0566 0.2158 0.9229 0.040 Uiso 1 1 calc R . . . .
C56 C -0.0948(3) 0.1333(2) 0.99318(19) 0.0441(10) Uani 1 1 d . . . . .
H56A H -0.0732 0.1099 1.0314 0.066 Uiso 1 1 calc GR . . . .
H56B H -0.0927 0.0919 0.9606 0.066 Uiso 1 1 calc GR . . . .
H56C H -0.1610 0.1629 1.0103 0.066 Uiso 1 1 calc GR . . . .
C57 C -0.0278(3) 0.2494(3) 1.0100(2) 0.0698(15) Uani 1 1 d . . . . .
H57A H 0.0000 0.2237 1.0447 0.105 Uiso 1 1 calc GR . . . .
H57B H -0.0940 0.2769 1.0317 0.105 Uiso 1 1 calc GR . . . .
H57C H 0.0111 0.2871 0.9869 0.105 Uiso 1 1 calc GR . . . .
C58 C 0.2663(3) 0.1333(2) 0.74891(19) 0.0377(9) Uani 1 1 d . . . . .
H58 H 0.2161 0.1595 0.7275 0.045 Uiso 1 1 calc R . . . .
C59 C 0.3332(3) 0.1908(2) 0.7475(2) 0.0591(13) Uani 1 1 d . . . . .
H59A H 0.3813 0.1688 0.7708 0.089 Uiso 1 1 calc GR . . . .
H59B H 0.2953 0.2403 0.7706 0.089 Uiso 1 1 calc GR . . . .
H59C H 0.3660 0.2001 0.7001 0.089 Uiso 1 1 calc GR . . . .
C60 C 0.3201(3) 0.0606(2) 0.7053(2) 0.0514(11) Uani 1 1 d . . . . .
H60A H 0.3465 0.0752 0.6582 0.077 Uiso 1 1 calc GR . . . .
H60B H 0.2757 0.0248 0.7064 0.077 Uiso 1 1 calc GR . . . .
H60C H 0.3728 0.0347 0.7229 0.077 Uiso 1 1 calc GR . . . .
C61 C 0.0046(3) 0.4357(2) 0.73534(17) 0.0308(9) Uani 1 1 d . . . . .
C62 C 0.0744(3) 0.4678(2) 0.68633(19) 0.0375(9) Uani 1 1 d . . . . .
C63 C 0.0460(4) 0.5454(2) 0.6714(2) 0.0501(12) Uani 1 1 d . . . . .
H63 H 0.0911 0.5700 0.6395 0.060 Uiso 1 1 calc R . . . .
C64 C -0.0446(4) 0.5874(2) 0.7012(2) 0.0539(12) Uani 1 1 d . . . . .
H64 H -0.0605 0.6410 0.6914 0.065 Uiso 1 1 calc R . . . .
C65 C -0.1132(3) 0.5523(2) 0.7455(2) 0.0512(11) Uani 1 1 d . . . . .
H65 H -0.1767 0.5813 0.7642 0.061 Uiso 1 1 calc R . . . .
C66 C -0.0901(3) 0.4747(2) 0.76300(18) 0.0383(10) Uani 1 1 d . . . . .
C67 C 0.1755(3) 0.4217(2) 0.65213(19) 0.0423(10) Uani 1 1 d . . . . .
H67 H 0.1718 0.3649 0.6523 0.051 Uiso 1 1 calc R . . . .
C68 C 0.2498(3) 0.4323(3) 0.6891(2) 0.0708(15) Uani 1 1 d . . . . .
H68A H 0.2506 0.4882 0.6934 0.106 Uiso 1 1 calc GR . . . .
H68B H 0.3139 0.4046 0.6629 0.106 Uiso 1 1 calc GR . . . .
H68C H 0.2323 0.4109 0.7346 0.106 Uiso 1 1 calc GR . . . .
C69 C 0.2111(3) 0.4435(3) 0.5780(2) 0.0561(12) Uani 1 1 d . . . . .
H69A H 0.1629 0.4383 0.5545 0.084 Uiso 1 1 calc GR . . . .
H69B H 0.2722 0.4085 0.5555 0.084 Uiso 1 1 calc GR . . . .
H69C H 0.2209 0.4977 0.5763 0.084 Uiso 1 1 calc GR . . . .
C70 C -0.1637(3) 0.4365(2) 0.81258(19) 0.0443(10) Uani 1 1 d . . . . .
H70 H -0.1382 0.3787 0.8089 0.053 Uiso 1 1 calc R . . . .
C71 C -0.1787(3) 0.4643(3) 0.8862(2) 0.0710(15) Uani 1 1 d . . . . .
H71A H -0.1171 0.4525 0.8972 0.107 Uiso 1 1 calc GR . . . .
H71B H -0.2253 0.4374 0.9173 0.107 Uiso 1 1 calc GR . . . .
H71C H -0.2033 0.5209 0.8912 0.107 Uiso 1 1 calc GR . . . .
C72 C -0.2604(3) 0.4504(3) 0.7965(2) 0.0588(12) Uani 1 1 d . . . . .
H72A H -0.2873 0.5067 0.8002 0.088 Uiso 1 1 calc GR . . . .
H72B H -0.3051 0.4230 0.8288 0.088 Uiso 1 1 calc GR . . . .
H72C H -0.2508 0.4305 0.7500 0.088 Uiso 1 1 calc GR . . . .
C73 C 0.4824(3) 0.1064(2) 0.1568(2) 0.0363(9) Uani 1 1 d . . . . .
C74 C 0.4573(3) 0.0460(2) 0.1987(2) 0.0463(11) Uani 1 1 d . . . . .
C75 C 0.4756(3) -0.0319(3) 0.1778(3) 0.0589(13) Uani 1 1 d . . . . .
C76 C 0.5255(3) -0.0537(3) 0.1112(3) 0.0613(14) Uani 1 1 d . . . . .
C77 C 0.5538(3) 0.0031(3) 0.0679(2) 0.0511(11) Uani 1 1 d . . . . .
C78 C 0.5325(3) 0.0806(2) 0.0904(2) 0.0413(10) Uani 1 1 d . . . . .
C79 C 0.3213(3) 0.2023(2) 0.19618(19) 0.0349(9) Uani 1 1 d . . . . .
C80 C 0.2485(3) 0.2030(2) 0.2559(2) 0.0398(10) Uani 1 1 d . . . . .
C81 C 0.1540(3) 0.2029(2) 0.2602(2) 0.0480(11) Uani 1 1 d . . . . .
C82 C 0.1272(3) 0.2020(2) 0.2014(3) 0.0506(12) Uani 1 1 d . . . . .
C83 C 0.1962(3) 0.1978(2) 0.1404(2) 0.0462(11) Uani 1 1 d . . . . .
C84 C 0.2898(3) 0.1974(2) 0.1383(2) 0.0390(10) Uani 1 1 d . . . . .
C85 C 0.4612(3) 0.2195(2) 0.25687(19) 0.0398(10) Uani 1 1 d . . . . .
C86 C 0.5337(3) 0.1785(3) 0.2824(2) 0.0527(12) Uani 1 1 d . . . . .
C87 C 0.5534(5) 0.2015(4) 0.3402(3) 0.0795(18) Uani 1 1 d . . . . .
C88 C 0.4994(5) 0.2676(5) 0.3768(3) 0.087(2) Uani 1 1 d . . . . .
C89 C 0.4299(5) 0.3109(3) 0.3527(3) 0.0753(16) Uani 1 1 d . . . . .
C90 C 0.4125(3) 0.2886(3) 0.2943(2) 0.0510(11) Uani 1 1 d . . . . .
C91 C 0.4850(3) 0.2632(2) 0.13466(18) 0.0346(9) Uani 1 1 d . . . . .
C92 C 0.5836(3) 0.2599(2) 0.11659(18) 0.0347(9) Uani 1 1 d . . . . .
C93 C 0.6295(3) 0.3161(2) 0.08117(19) 0.0406(10) Uani 1 1 d . . . . .
C94 C 0.5766(3) 0.3806(2) 0.0610(2) 0.0459(11) Uani 1 1 d . . . . .
C95 C 0.4787(3) 0.3865(2) 0.0766(2) 0.0493(11) Uani 1 1 d . . . . .
C96 C 0.4354(3) 0.3299(2) 0.1130(2) 0.0406(10) Uani 1 1 d . . . . .
F1 F 0.40750(17) 0.06305(13) 0.26547(13) 0.0615(7) Uani 1 1 d . . . . .
F2 F 0.4462(2) -0.08637(15) 0.22253(17) 0.0911(10) Uani 1 1 d . . . . .
F3 F 0.5459(2) -0.12949(15) 0.09030(18) 0.0944(10) Uani 1 1 d . . . . .
F4 F 0.60344(18) -0.01759(15) 0.00248(14) 0.0725(8) Uani 1 1 d . . . . .
F5 F 0.56248(16) 0.13120(14) 0.04219(11) 0.0534(6) Uani 1 1 d . . . . .
F6 F 0.26708(16) 0.20361(13) 0.31744(11) 0.0527(6) Uani 1 1 d . . . . .
F7 F 0.08703(17) 0.20518(14) 0.32096(13) 0.0638(7) Uani 1 1 d . . . . .
F8 F 0.03386(17) 0.20377(15) 0.20402(15) 0.0721(8) Uani 1 1 d . . . . .
F9 F 0.17160(18) 0.19335(15) 0.08151(13) 0.0665(7) Uani 1 1 d . . . . .
F10 F 0.35456(16) 0.19202(14) 0.07587(11) 0.0501(6) Uani 1 1 d . . . . .
F11 F 0.34332(18) 0.33664(14) 0.27318(12) 0.0598(7) Uani 1 1 d . . . . .
F12 F 0.3760(2) 0.3783(2) 0.38728(16) 0.1017(11) Uani 1 1 d . . . . .
F13 F 0.5154(3) 0.2891(3) 0.43445(15) 0.1312(15) Uani 1 1 d . . . . .
F14 F 0.6260(3) 0.1579(2) 0.36004(16) 0.1209(14) Uani 1 1 d . . . . .
F15 F 0.58982(19) 0.11126(15) 0.25035(14) 0.0681(8) Uani 1 1 d . . . . .
F16 F 0.64157(15) 0.19794(13) 0.13505(11) 0.0491(6) Uani 1 1 d . . . . .
F17 F 0.72633(16) 0.30875(13) 0.06662(12) 0.0544(6) Uani 1 1 d . . . . .
F18 F 0.62168(18) 0.43572(15) 0.02643(13) 0.0697(8) Uani 1 1 d . . . . .
F19 F 0.42557(18) 0.44939(15) 0.05672(14) 0.0744(8) Uani 1 1 d . . . . .
F20 F 0.33790(16) 0.34367(13) 0.12745(12) 0.0548(7) Uani 1 1 d . . . . .
N1 N -0.0454(2) 0.15545(16) 0.75088(13) 0.0272(7) Uani 1 1 d . . . . .
N2 N 0.0238(2) 0.24221(15) 0.64560(13) 0.0266(7) Uani 1 1 d . . . . .
N3 N 0.0876(2) 0.22946(16) 0.82421(13) 0.0274(7) Uani 1 1 d . . . . .
N4 N 0.0357(2) 0.36021(15) 0.76231(13) 0.0264(7) Uani 1 1 d . . . . .
Ni1 Ni 0.02532(3) 0.24697(3) 0.74568(2) 0.02527(12) 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
B1 C73 1.645(6) . ?
B1 C79 1.656(5) . ?
B1 C85 1.649(6) . ?
B1 C91 1.662(5) . ?
C1 C2 1.461(4) . ?
C1 C12 1.497(4) . ?
C1 N1 1.292(4) . ?
C2 C3 1.385(5) . ?
C2 C7 1.410(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(5) . ?
C6 C7 1.406(4) . ?
C6 C8 1.416(5) . ?
C7 C11 1.413(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.418(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(4) . ?
C11 C12 1.478(4) . ?
C12 N2 1.288(4) . ?
C13 C14 1.413(5) . ?
C13 C18 1.393(5) . ?
C13 N1 1.461(4) . ?
C14 C15 1.390(4) . ?
C14 C19 1.513(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(5) . ?
C18 C22 1.524(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.539(4) . ?
C19 C21 1.528(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.517(5) . ?
C22 C24 1.520(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.388(5) . ?
C25 C30 1.408(5) . ?
C25 N2 1.463(4) . ?
C26 C27 1.387(5) . ?
C26 C31 1.519(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(5) . ?
C30 C34 1.514(5) . ?
C31 H31 1.0000 . ?
C31 C32 1.526(5) . ?
C31 C33 1.525(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.532(5) . ?
C34 C36 1.538(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.470(4) . ?
C37 C48 1.481(4) . ?
C37 N3 1.293(4) . ?
C38 C39 1.367(4) . ?
C38 C43 1.419(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.419(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.414(5) . ?
C42 C43 1.400(5) . ?
C42 C44 1.412(5) . ?
C43 C47 1.429(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.356(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.406(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(5) . ?
C47 C48 1.467(5) . ?
C48 N4 1.304(4) . ?
C49 C50 1.395(5) . ?
C49 C54 1.386(5) . ?
C49 N3 1.454(4) . ?
C50 C51 1.394(4) . ?
C50 C55 1.534(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.373(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(4) . ?
C54 C58 1.530(5) . ?
C55 H55 1.0000 . ?
C55 C56 1.517(5) . ?
C55 C57 1.524(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.525(5) . ?
C58 C60 1.510(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.410(5) . ?
C61 C66 1.391(5) . ?
C61 N4 1.462(4) . ?
C62 C63 1.393(5) . ?
C62 C67 1.525(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.368(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.382(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.395(5) . ?
C66 C70 1.508(5) . ?
C67 H67 1.0000 . ?
C67 C68 1.535(5) . ?
C67 C69 1.526(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.533(5) . ?
C70 C72 1.527(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.384(5) . ?
C73 C78 1.386(5) . ?
C74 C75 1.381(6) . ?
C74 F1 1.363(5) . ?
C75 C76 1.373(7) . ?
C75 F2 1.351(5) . ?
C76 C77 1.362(6) . ?
C76 F3 1.345(5) . ?
C77 C78 1.381(6) . ?
C77 F4 1.349(5) . ?
C78 F5 1.348(4) . ?
C79 C80 1.376(5) . ?
C79 C84 1.399(5) . ?
C80 C81 1.369(5) . ?
C80 F6 1.365(4) . ?
C81 C82 1.372(6) . ?
C81 F7 1.346(4) . ?
C82 C83 1.361(6) . ?
C82 F8 1.355(4) . ?
C83 C84 1.366(5) . ?
C83 F9 1.361(4) . ?
C84 F10 1.353(4) . ?
C85 C86 1.392(5) . ?
C85 C90 1.392(6) . ?
C86 C87 1.378(6) . ?
C86 F15 1.355(5) . ?
C87 C88 1.364(8) . ?
C87 F14 1.348(6) . ?
C88 C89 1.359(8) . ?
C88 F13 1.338(6) . ?
C89 C90 1.369(6) . ?
C89 F12 1.365(6) . ?
C90 F11 1.358(5) . ?
C91 C92 1.384(5) . ?
C91 C96 1.388(5) . ?
C92 C93 1.374(5) . ?
C92 F16 1.363(4) . ?
C93 C94 1.370(5) . ?
C93 F17 1.352(4) . ?
C94 C95 1.369(5) . ?
C94 F18 1.347(4) . ?
C95 C96 1.370(5) . ?
C95 F19 1.349(4) . ?
C96 F20 1.355(4) . ?
N1 Ni1 2.047(3) . ?
N2 Ni1 2.059(3) . ?
N3 Ni1 2.059(2) . ?
N4 Ni1 2.047(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
C73 B1 C79 101.5(3) . . ?
C73 B1 C85 114.9(3) . . ?
C73 B1 C91 113.6(3) . . ?
C79 B1 C91 113.8(3) . . ?
C85 B1 C79 112.9(3) . . ?
C85 B1 C91 100.8(3) . . ?
C2 C1 C12 107.3(3) . . ?
N1 C1 C2 135.6(3) . . ?
N1 C1 C12 117.1(3) . . ?
C3 C2 C1 134.9(3) . . ?
C3 C2 C7 119.2(3) . . ?
C7 C2 C1 105.9(3) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 117.9(3) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.7(4) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C8 127.4(3) . . ?
C7 C6 C5 116.3(3) . . ?
C7 C6 C8 116.3(3) . . ?
C2 C7 C11 114.3(3) . . ?
C6 C7 C2 122.8(3) . . ?
C6 C7 C11 122.9(3) . . ?
C6 C8 H8 119.6 . . ?
C9 C8 C6 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 H10 120.6 . . ?
C7 C11 C12 105.0(3) . . ?
C10 C11 C7 119.3(3) . . ?
C10 C11 C12 135.6(3) . . ?
C11 C12 C1 107.2(3) . . ?
N2 C12 C1 117.3(3) . . ?
N2 C12 C11 135.4(3) . . ?
C14 C13 N1 118.1(3) . . ?
C18 C13 C14 123.1(3) . . ?
C18 C13 N1 118.5(3) . . ?
C13 C14 C19 123.0(3) . . ?
C15 C14 C13 116.3(4) . . ?
C15 C14 C19 120.7(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 117.6(4) . . ?
C13 C18 C22 121.9(3) . . ?
C17 C18 C22 120.5(4) . . ?
C14 C19 H19 107.4 . . ?
C14 C19 C20 112.3(3) . . ?
C14 C19 C21 113.6(3) . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C21 C19 C20 108.4(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 107.3 . . ?
C23 C22 C18 112.0(3) . . ?
C23 C22 H22 107.3 . . ?
C23 C22 C24 111.0(4) . . ?
C24 C22 C18 111.6(3) . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 123.3(3) . . ?
C26 C25 N2 118.7(3) . . ?
C30 C25 N2 117.7(3) . . ?
C25 C26 C31 121.6(3) . . ?
C27 C26 C25 117.2(4) . . ?
C27 C26 C31 121.1(4) . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.8(4) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C34 123.0(3) . . ?
C29 C30 C25 116.2(4) . . ?
C29 C30 C34 120.8(4) . . ?
C26 C31 H31 107.8 . . ?
C26 C31 C32 112.8(3) . . ?
C26 C31 C33 110.8(3) . . ?
C32 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C33 C31 C32 109.8(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 106.9 . . ?
C30 C34 C35 115.0(4) . . ?
C30 C34 C36 111.8(3) . . ?
C35 C34 H34 106.9 . . ?
C35 C34 C36 109.0(3) . . ?
C36 C34 H34 106.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C48 107.7(3) . . ?
N3 C37 C38 135.2(3) . . ?
N3 C37 C48 117.1(3) . . ?
C39 C38 C37 135.7(3) . . ?
C39 C38 C43 119.0(3) . . ?
C43 C38 C37 105.3(3) . . ?
C38 C39 H39 120.7 . . ?
C38 C39 C40 118.6(4) . . ?
C40 C39 H39 120.7 . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.2(4) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 116.3(4) . . ?
C43 C42 C44 116.3(4) . . ?
C44 C42 C41 127.4(4) . . ?
C38 C43 C47 113.8(3) . . ?
C42 C43 C38 123.3(3) . . ?
C42 C43 C47 122.9(3) . . ?
C42 C44 H44 119.7 . . ?
C45 C44 C42 120.7(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 118.5 . . ?
C44 C45 C46 123.1(4) . . ?
C46 C45 H45 118.5 . . ?
C45 C46 H46 120.7 . . ?
C47 C46 C45 118.6(4) . . ?
C47 C46 H46 120.7 . . ?
C43 C47 C48 104.9(3) . . ?
C46 C47 C43 118.4(3) . . ?
C46 C47 C48 136.7(3) . . ?
C47 C48 C37 108.0(3) . . ?
N4 C48 C37 117.3(3) . . ?
N4 C48 C47 134.5(3) . . ?
C50 C49 N3 119.4(3) . . ?
C54 C49 C50 122.4(3) . . ?
C54 C49 N3 118.1(3) . . ?
C49 C50 C55 122.9(3) . . ?
C51 C50 C49 117.1(3) . . ?
C51 C50 C55 120.0(3) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.4(3) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.3(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(4) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 118.3(3) . . ?
C49 C54 C58 121.2(3) . . ?
C53 C54 C58 120.4(3) . . ?
C50 C55 H55 107.8 . . ?
C56 C55 C50 111.5(3) . . ?
C56 C55 H55 107.8 . . ?
C56 C55 C57 109.1(3) . . ?
C57 C55 C50 112.6(3) . . ?
C57 C55 H55 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58 106.7 . . ?
C59 C58 C54 112.6(3) . . ?
C59 C58 H58 106.7 . . ?
C60 C58 C54 112.9(3) . . ?
C60 C58 H58 106.7 . . ?
C60 C58 C59 110.7(4) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N4 118.0(3) . . ?
C66 C61 C62 123.5(3) . . ?
C66 C61 N4 118.3(3) . . ?
C61 C62 C67 122.7(3) . . ?
C63 C62 C61 115.8(4) . . ?
C63 C62 C67 121.4(4) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 C62 122.1(4) . . ?
C64 C63 H63 118.9 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.3(4) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C66 120.8(4) . . ?
C66 C65 H65 119.6 . . ?
C61 C66 C65 117.1(4) . . ?
C61 C66 C70 121.6(3) . . ?
C65 C66 C70 121.2(4) . . ?
C62 C67 H67 107.7 . . ?
C62 C67 C68 113.4(3) . . ?
C62 C67 C69 111.0(3) . . ?
C68 C67 H67 107.7 . . ?
C69 C67 H67 107.7 . . ?
C69 C67 C68 109.2(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70 107.8 . . ?
C66 C70 C71 111.3(3) . . ?
C66 C70 C72 112.3(3) . . ?
C71 C70 H70 107.8 . . ?
C72 C70 H70 107.8 . . ?
C72 C70 C71 109.7(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 B1 118.8(4) . . ?
C74 C73 C78 112.8(4) . . ?
C78 C73 B1 127.7(3) . . ?
C75 C74 C73 125.1(4) . . ?
F1 C74 C73 119.0(4) . . ?
F1 C74 C75 115.8(4) . . ?
C76 C75 C74 119.2(4) . . ?
F2 C75 C74 120.5(5) . . ?
F2 C75 C76 120.2(4) . . ?
C77 C76 C75 118.3(4) . . ?
F3 C76 C75 120.1(5) . . ?
F3 C76 C77 121.7(5) . . ?
C76 C77 C78 120.8(4) . . ?
F4 C77 C76 118.8(4) . . ?
F4 C77 C78 120.3(4) . . ?
C77 C78 C73 123.8(4) . . ?
F5 C78 C73 121.2(4) . . ?
F5 C78 C77 115.0(4) . . ?
C80 C79 B1 128.4(3) . . ?
C80 C79 C84 112.6(3) . . ?
C84 C79 B1 118.7(3) . . ?
C81 C80 C79 125.3(4) . . ?
F6 C80 C79 120.7(3) . . ?
F6 C80 C81 114.1(4) . . ?
C80 C81 C82 119.1(4) . . ?
F7 C81 C80 121.3(4) . . ?
F7 C81 C82 119.6(4) . . ?
C83 C82 C81 118.9(4) . . ?
F8 C82 C81 120.5(4) . . ?
F8 C82 C83 120.6(4) . . ?
C82 C83 C84 120.1(4) . . ?
C82 C83 F9 119.7(4) . . ?
F9 C83 C84 120.2(4) . . ?
C83 C84 C79 124.0(4) . . ?
F10 C84 C79 119.3(3) . . ?
F10 C84 C83 116.7(4) . . ?
C86 C85 B1 126.2(4) . . ?
C86 C85 C90 113.0(4) . . ?
C90 C85 B1 120.6(4) . . ?
C87 C86 C85 124.1(5) . . ?
F15 C86 C85 120.2(4) . . ?
F15 C86 C87 115.6(5) . . ?
C88 C87 C86 120.0(6) . . ?
F14 C87 C86 119.3(6) . . ?
F14 C87 C88 120.7(6) . . ?
C89 C88 C87 118.0(5) . . ?
F13 C88 C87 120.7(7) . . ?
F13 C88 C89 121.3(7) . . ?
C88 C89 C90 121.5(6) . . ?
C88 C89 F12 119.5(6) . . ?
F12 C89 C90 119.1(6) . . ?
C89 C90 C85 123.3(5) . . ?
F11 C90 C85 119.4(4) . . ?
F11 C90 C89 117.3(5) . . ?
C92 C91 B1 119.3(3) . . ?
C92 C91 C96 113.0(3) . . ?
C96 C91 B1 127.2(3) . . ?
C93 C92 C91 124.6(3) . . ?
F16 C92 C91 119.5(3) . . ?
F16 C92 C93 115.9(3) . . ?
C94 C93 C92 119.7(4) . . ?
F17 C93 C92 120.6(4) . . ?
F17 C93 C94 119.7(3) . . ?
C95 C94 C93 118.3(4) . . ?
F18 C94 C93 119.6(4) . . ?
F18 C94 C95 122.0(4) . . ?
C94 C95 C96 120.3(4) . . ?
F19 C95 C94 119.1(4) . . ?
F19 C95 C96 120.6(4) . . ?
C95 C96 C91 124.1(4) . . ?
F20 C96 C91 121.1(3) . . ?
F20 C96 C95 114.9(3) . . ?
C1 N1 C13 112.2(3) . . ?
C1 N1 Ni1 111.9(2) . . ?
C13 N1 Ni1 135.4(2) . . ?
C12 N2 C25 112.8(3) . . ?
C12 N2 Ni1 111.6(2) . . ?
C25 N2 Ni1 135.4(2) . . ?
C37 N3 C49 114.2(3) . . ?
C37 N3 Ni1 111.6(2) . . ?
C49 N3 Ni1 133.5(2) . . ?
C48 N4 C61 112.9(3) . . ?
C48 N4 Ni1 111.6(2) . . ?
C61 N4 Ni1 135.2(2) . . ?
N1 Ni1 N2 81.57(10) . . ?
N1 Ni1 N3 103.77(10) . . ?
N3 Ni1 N2 154.99(11) . . ?
N4 Ni1 N1 155.01(11) . . ?
N4 Ni1 N2 104.17(10) . . ?
N4 Ni1 N3 81.44(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 -0.090 0.500 1198.5 234.8 ?
2 0.103 0.358 0.107 16.6 0.0 ?
3 -0.103 0.642 0.893 16.6 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex_3b
_database_code_depnum_ccdc_archive 'CCDC 2064830'
loop_
_audit_author_name
_audit_author_address
'Wei Gao'
;JIlin University
China
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_audit_creation_date             2021-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H80 N4 Ni2 O2'
_chemical_formula_sum            'C72 H80 N4 Ni2 O2'
_chemical_formula_weight         1150.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2628(9)
_cell_length_b                   29.492(2)
_cell_length_c                   19.3880(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.498(2)
_cell_angle_gamma                90
_cell_volume                     7403.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5723
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39284
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         2.334
_diffrn_ambient_temperature      239.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9364
_reflns_number_total             13037
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         13037
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+3.9790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C22, C24, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C58(H58), C22(H22), C70(H70), C19(H19), C55(H55), C34(H34), C67(H67), C31(H31)
4.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C10(H10), C39(H39), C15(H15), C17(H17), C16(H16), C8(H8), C40(H40),
 C46(H46), C53(H53), C27(H27), C44(H44), C3(H3), C9(H9), C29(H29), C51(H51),
 C52(H52), C45(H45), C5(H5), C65(H65), C4(H4), C28(H28), C63(H63), C64(H64)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C60(H60A,H60B,H60C), C68(H68A,H68B,
 H68C), C23(H23A,H23B,H23C), C69(H69A,H69B,H69C), C24(H24A,H24B,H24C), C36(H36A,
 H36B,H36C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C32(H32A,H32B,H32C),
 C35(H35A,H35B,H35C), C72(H72A,H72B,H72C), C33(H33A,H33B,H33C), C71(H71A,H71B,
 H71C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.98016(3) 0.27893(2) 0.16633(2) 0.04010(12) Uani 1 1 d . . . . .
Ni2 Ni 0.93937(3) 0.36823(2) 0.16013(2) 0.04106(12) Uani 1 1 d . . . . .
O1 O 0.87055(15) 0.31589(7) 0.16037(13) 0.0586(6) Uani 1 1 d . . . . .
N2 N 1.09083(16) 0.23919(8) 0.15929(12) 0.0390(5) Uani 1 1 d . . . . .
N1 N 0.91316(17) 0.22502(7) 0.18377(12) 0.0380(5) Uani 1 1 d . . . . .
N4 N 1.01571(17) 0.42284(8) 0.17626(13) 0.0401(6) Uani 1 1 d . . . . .
O2 O 1.04870(15) 0.33108(7) 0.16660(14) 0.0592(6) Uani 1 1 d . . . . .
C47 C 0.7944(2) 0.49397(10) 0.13297(17) 0.0494(8) Uani 1 1 d . . . . .
N3 N 0.82318(17) 0.40750(8) 0.13695(13) 0.0411(6) Uani 1 1 d . . . . .
C2 C 0.9626(2) 0.14075(10) 0.20301(17) 0.0469(7) Uani 1 1 d . . . . .
C12 C 1.0706(2) 0.19682(10) 0.17008(16) 0.0416(7) Uani 1 1 d . . . . .
C37 C 0.9589(2) 0.45880(10) 0.16684(15) 0.0426(7) Uani 1 1 d . . . . .
C13 C 0.8151(2) 0.22151(9) 0.20357(16) 0.0390(7) Uani 1 1 d . . . . .
C7 C 1.0568(2) 0.12141(10) 0.19324(17) 0.0476(7) Uani 1 1 d . . . . .
C41 C 0.9417(4) 0.60182(12) 0.1693(2) 0.0802(12) Uani 1 1 d . . . . .
H41 H 0.9333 0.6335 0.1696 0.096 Uiso 1 1 calc R . . . .
C14 C 0.8114(2) 0.22234(10) 0.27454(17) 0.0464(7) Uani 1 1 d . . . . .
C10 C 1.2176(3) 0.13890(11) 0.15996(19) 0.0589(9) Uani 1 1 d . . . . .
H10 H 1.2633 0.1593 0.1454 0.071 Uiso 1 1 calc R . . . .
C50 C 0.6831(2) 0.39619(11) 0.03296(18) 0.0540(8) Uani 1 1 d . . . . .
C39 C 1.0564(3) 0.53686(11) 0.19040(18) 0.0590(9) Uani 1 1 d . . . . .
H39 H 1.1238 0.5253 0.2039 0.071 Uiso 1 1 calc R . . . .
C18 C 0.7258(2) 0.21904(11) 0.14987(17) 0.0510(8) Uani 1 1 d . . . . .
C15 C 0.7155(3) 0.21721(12) 0.2916(2) 0.0610(9) Uani 1 1 d . . . . .
H15 H 0.7109 0.2167 0.3393 0.073 Uiso 1 1 calc R . . . .
C11 C 1.1246(2) 0.15326(10) 0.17238(16) 0.0447(7) Uani 1 1 d . . . . .
C48 C 0.8489(2) 0.45020(10) 0.14364(16) 0.0439(7) Uani 1 1 d . . . . .
C49 C 0.7167(2) 0.39543(9) 0.10661(17) 0.0436(7) Uani 1 1 d . . . . .
C54 C 0.6533(2) 0.38358(11) 0.15234(18) 0.0517(8) Uani 1 1 d . . . . .
C61 C 1.1257(2) 0.42684(10) 0.19993(18) 0.0460(7) Uani 1 1 d . . . . .
C26 C 1.2697(2) 0.26450(11) 0.18854(19) 0.0553(8) Uani 1 1 d . . . . .
C17 C 0.6325(3) 0.21405(13) 0.1701(2) 0.0673(10) Uani 1 1 d . . . . .
H17 H 0.5713 0.2114 0.1353 0.081 Uiso 1 1 calc R . . . .
C25 C 1.1849(2) 0.25008(10) 0.13746(17) 0.0445(7) Uani 1 1 d . . . . .
C16 C 0.6280(3) 0.21290(12) 0.2399(2) 0.0672(10) Uani 1 1 d . . . . .
H16 H 0.5639 0.2091 0.2525 0.081 Uiso 1 1 calc R . . . .
C8 C 1.1776(3) 0.06181(12) 0.1908(2) 0.0746(11) Uani 1 1 d . . . . .
H8 H 1.1978 0.0313 0.1968 0.090 Uiso 1 1 calc R . . . .
C40 C 1.0389(3) 0.58383(12) 0.1875(2) 0.0745(11) Uani 1 1 d . . . . .
H40 H 1.0958 0.6036 0.1985 0.089 Uiso 1 1 calc R . . . .
C30 C 1.1872(3) 0.24555(12) 0.06605(19) 0.0582(9) Uani 1 1 d . . . . .
C38 C 0.9736(2) 0.50831(10) 0.17318(16) 0.0470(7) Uani 1 1 d . . . . .
C58 C 0.6915(3) 0.38285(13) 0.2312(2) 0.0656(10) Uani 1 1 d . . . . .
H58 H 0.7679 0.3831 0.2406 0.079 Uiso 1 1 calc R . . . .
C42 C 0.8533(3) 0.57358(11) 0.15014(19) 0.0633(10) Uani 1 1 d . . . . .
C22 C 0.7330(3) 0.22204(15) 0.0726(2) 0.0761(11) Uani 1 1 d . U . . .
H22 H 0.8039 0.2324 0.0722 0.091 Uiso 1 1 calc R . . . .
C20 C 0.9086(4) 0.27842(14) 0.3606(3) 0.1015(16) Uani 1 1 d . . . . .
H20A H 0.9062 0.3001 0.3227 0.152 Uiso 1 1 calc GR . . . .
H20B H 0.9711 0.2831 0.3966 0.152 Uiso 1 1 calc GR . . . .
H20C H 0.8488 0.2826 0.3813 0.152 Uiso 1 1 calc GR . . . .
C46 C 0.6937(3) 0.50750(12) 0.1107(2) 0.0652(10) Uani 1 1 d . . . . .
H46 H 0.6401 0.4863 0.0972 0.078 Uiso 1 1 calc R . . . .
C66 C 1.1675(3) 0.43223(11) 0.2713(2) 0.0625(10) Uani 1 1 d . . . . .
C53 C 0.5500(3) 0.37341(12) 0.1206(2) 0.0658(10) Uani 1 1 d . . . . .
H53 H 0.5038 0.3659 0.1493 0.079 Uiso 1 1 calc R . . . .
C1 C 0.9702(2) 0.18892(10) 0.18629(16) 0.0432(7) Uani 1 1 d . . . . .
C6 C 1.0808(3) 0.07529(11) 0.20350(19) 0.0595(9) Uani 1 1 d . . . . .
C43 C 0.8730(3) 0.52664(10) 0.15276(17) 0.0496(8) Uani 1 1 d . . . . .
C27 C 1.3610(3) 0.27326(13) 0.1650(3) 0.0755(12) Uani 1 1 d . . . . .
H27 H 1.4204 0.2828 0.1976 0.091 Uiso 1 1 calc R . . . .
C21 C 0.9220(4) 0.19604(15) 0.3913(2) 0.0918(14) Uani 1 1 d . . . . .
H21A H 0.8645 0.1982 0.4146 0.138 Uiso 1 1 calc GR . . . .
H21B H 0.9859 0.2022 0.4251 0.138 Uiso 1 1 calc GR . . . .
H21C H 0.9245 0.1657 0.3723 0.138 Uiso 1 1 calc GR . . . .
C62 C 1.1871(3) 0.42272(12) 0.1500(2) 0.0657(10) Uani 1 1 d . . . . .
C44 C 0.7497(4) 0.58638(13) 0.1278(2) 0.0792(12) Uani 1 1 d . . . . .
H44 H 0.7323 0.6173 0.1259 0.095 Uiso 1 1 calc R . . . .
C70 C 1.1006(3) 0.43224(13) 0.3259(2) 0.0744(11) Uani 1 1 d . . . . .
H70 H 1.0305 0.4418 0.3013 0.089 Uiso 1 1 calc R . . . .
C3 C 0.8917(3) 0.11305(11) 0.22324(19) 0.0588(9) Uani 1 1 d . . . . .
H3 H 0.8286 0.1247 0.2301 0.071 Uiso 1 1 calc R . . . .
C60 C 0.6600(5) 0.34033(19) 0.2643(3) 0.127(2) Uani 1 1 d . . . . .
H60A H 0.5853 0.3387 0.2554 0.190 Uiso 1 1 calc GR . . . .
H60B H 0.6881 0.3409 0.3148 0.190 Uiso 1 1 calc GR . . . .
H60C H 0.6864 0.3140 0.2439 0.190 Uiso 1 1 calc GR . . . .
C19 C 0.9081(3) 0.23047(12) 0.33141(18) 0.0617(9) Uani 1 1 d . . . . .
H19 H 0.9682 0.2277 0.3090 0.074 Uiso 1 1 calc R . . . .
C9 C 1.2421(3) 0.09244(13) 0.1698(2) 0.0738(11) Uani 1 1 d . . . . .
H9 H 1.3056 0.0822 0.1617 0.089 Uiso 1 1 calc R . . . .
C29 C 1.2805(3) 0.25480(14) 0.0471(2) 0.0790(12) Uani 1 1 d . . . . .
H29 H 1.2852 0.2518 -0.0004 0.095 Uiso 1 1 calc R . . . .
C51 C 0.5801(3) 0.38512(13) 0.0062(2) 0.0709(11) Uani 1 1 d . . . . .
H51 H 0.5546 0.3852 -0.0430 0.085 Uiso 1 1 calc R . . . .
C68 C 1.1993(5) 0.37967(17) 0.0385(3) 0.1186(19) Uani 1 1 d . . . . .
H68A H 1.2617 0.3940 0.0306 0.178 Uiso 1 1 calc GR . . . .
H68B H 1.1571 0.3700 -0.0064 0.178 Uiso 1 1 calc GR . . . .
H68C H 1.2175 0.3535 0.0690 0.178 Uiso 1 1 calc GR . . . .
C52 C 0.5155(3) 0.37426(13) 0.0493(3) 0.0764(12) Uani 1 1 d . . . . .
H52 H 0.4461 0.3673 0.0295 0.092 Uiso 1 1 calc R . . . .
C55 C 0.7552(3) 0.40653(15) -0.0160(2) 0.0730(11) Uani 1 1 d . . . . .
H55 H 0.8108 0.4263 0.0101 0.088 Uiso 1 1 calc R . . . .
C45 C 0.6737(3) 0.55503(15) 0.1088(2) 0.0824(13) Uani 1 1 d . . . . .
H45 H 0.6052 0.5651 0.0938 0.099 Uiso 1 1 calc R . . . .
C23 C 0.6610(5) 0.2570(2) 0.0336(3) 0.126(2) Uani 1 1 d . U . . .
H23A H 0.5903 0.2485 0.0335 0.190 Uiso 1 1 calc GR . . . .
H23B H 0.6699 0.2591 -0.0146 0.190 Uiso 1 1 calc GR . . . .
H23C H 0.6760 0.2862 0.0567 0.190 Uiso 1 1 calc GR . . . .
C5 C 1.0055(3) 0.04827(12) 0.2243(2) 0.0748(11) Uani 1 1 d . . . . .
H5 H 1.0176 0.0171 0.2318 0.090 Uiso 1 1 calc R . . . .
C65 C 1.2744(3) 0.43603(13) 0.2925(3) 0.0878(14) Uani 1 1 d . . . . .
H65 H 1.3055 0.4402 0.3405 0.105 Uiso 1 1 calc R . . . .
C4 C 0.9151(3) 0.06645(12) 0.2337(2) 0.0727(11) Uani 1 1 d . . . . .
H4 H 0.8664 0.0473 0.2477 0.087 Uiso 1 1 calc R . . . .
C34 C 1.2633(3) 0.27023(14) 0.2641(2) 0.0752(11) Uani 1 1 d . . . . .
H34 H 1.1891 0.2734 0.2647 0.090 Uiso 1 1 calc R . . . .
C69 C 1.1159(5) 0.45653(19) 0.0302(3) 0.138(2) Uani 1 1 d . . . . .
H69A H 1.0696 0.4755 0.0501 0.207 Uiso 1 1 calc GR . . . .
H69B H 1.0837 0.4489 -0.0182 0.207 Uiso 1 1 calc GR . . . .
H69C H 1.1798 0.4728 0.0311 0.207 Uiso 1 1 calc GR . . . .
C28 C 1.3647(3) 0.26807(14) 0.0958(3) 0.0840(14) Uani 1 1 d . . . . .
H28 H 1.4268 0.2738 0.0815 0.101 Uiso 1 1 calc R . . . .
C24 C 0.7200(7) 0.1783(2) 0.0378(3) 0.188(3) Uani 1 1 d . U . . .
H24A H 0.7727 0.1576 0.0621 0.282 Uiso 1 1 calc GR . . . .
H24B H 0.7262 0.1818 -0.0109 0.282 Uiso 1 1 calc GR . . . .
H24C H 0.6523 0.1663 0.0388 0.282 Uiso 1 1 calc GR . . . .
C63 C 1.2926(3) 0.42701(14) 0.1741(3) 0.0910(15) Uani 1 1 d . . . . .
H63 H 1.3360 0.4253 0.1417 0.109 Uiso 1 1 calc R . . . .
C67 C 1.1390(4) 0.41337(15) 0.0734(2) 0.0828(13) Uani 1 1 d . . . . .
H67 H 1.0714 0.3990 0.0728 0.099 Uiso 1 1 calc R . . . .
C64 C 1.3342(3) 0.43357(14) 0.2427(4) 0.1033(19) Uani 1 1 d . . . . .
H64 H 1.4062 0.4366 0.2572 0.124 Uiso 1 1 calc R . . . .
C31 C 1.0912(3) 0.23287(16) 0.0110(2) 0.0804(12) Uani 1 1 d . . . . .
H31 H 1.0435 0.2167 0.0354 0.096 Uiso 1 1 calc R . . . .
C36 C 1.3171(5) 0.31229(18) 0.2991(3) 0.129(2) Uani 1 1 d . . . . .
H36A H 1.3911 0.3089 0.3048 0.193 Uiso 1 1 calc GR . . . .
H36B H 1.3005 0.3163 0.3450 0.193 Uiso 1 1 calc GR . . . .
H36C H 1.2939 0.3386 0.2698 0.193 Uiso 1 1 calc GR . . . .
C56 C 0.7034(4) 0.4317(2) -0.0827(3) 0.127(2) Uani 1 1 d . . . . .
H56A H 0.6541 0.4118 -0.1124 0.190 Uiso 1 1 calc GR . . . .
H56B H 0.7552 0.4412 -0.1081 0.190 Uiso 1 1 calc GR . . . .
H56C H 0.6677 0.4581 -0.0701 0.190 Uiso 1 1 calc GR . . . .
C57 C 0.8055(5) 0.36324(19) -0.0339(3) 0.124(2) Uani 1 1 d . . . . .
H57A H 0.8368 0.3475 0.0094 0.186 Uiso 1 1 calc GR . . . .
H57B H 0.8583 0.3706 -0.0598 0.186 Uiso 1 1 calc GR . . . .
H57C H 0.7537 0.3440 -0.0627 0.186 Uiso 1 1 calc GR . . . .
C32 C 1.1125(5) 0.2021(2) -0.0468(3) 0.129(2) Uani 1 1 d . . . . .
H32A H 1.1535 0.2183 -0.0746 0.193 Uiso 1 1 calc GR . . . .
H32B H 1.0476 0.1929 -0.0770 0.193 Uiso 1 1 calc GR . . . .
H32C H 1.1500 0.1756 -0.0257 0.193 Uiso 1 1 calc GR . . . .
C35 C 1.3020(5) 0.22845(18) 0.3074(3) 0.133(2) Uani 1 1 d . . . . .
H35A H 1.2664 0.2019 0.2847 0.200 Uiso 1 1 calc GR . . . .
H35B H 1.2886 0.2316 0.3544 0.200 Uiso 1 1 calc GR . . . .
H35C H 1.3756 0.2252 0.3107 0.200 Uiso 1 1 calc GR . . . .
C72 C 1.0914(5) 0.38428(18) 0.3520(3) 0.136(2) Uani 1 1 d . . . . .
H72A H 1.0651 0.3646 0.3121 0.204 Uiso 1 1 calc GR . . . .
H72B H 1.0445 0.3839 0.3840 0.204 Uiso 1 1 calc GR . . . .
H72C H 1.1589 0.3737 0.3766 0.204 Uiso 1 1 calc GR . . . .
C33 C 1.0369(5) 0.2757(2) -0.0222(3) 0.156(3) Uani 1 1 d . . . . .
H33A H 1.0244 0.2957 0.0148 0.234 Uiso 1 1 calc GR . . . .
H33B H 0.9716 0.2676 -0.0530 0.234 Uiso 1 1 calc GR . . . .
H33C H 1.0801 0.2910 -0.0494 0.234 Uiso 1 1 calc GR . . . .
C71 C 1.1361(5) 0.4651(2) 0.3859(3) 0.132(2) Uani 1 1 d . . . . .
H71A H 1.2051 0.4569 0.4111 0.197 Uiso 1 1 calc GR . . . .
H71B H 1.0892 0.4638 0.4179 0.197 Uiso 1 1 calc GR . . . .
H71C H 1.1367 0.4955 0.3672 0.197 Uiso 1 1 calc GR . . . .
C59 C 0.6587(6) 0.4248(2) 0.2642(3) 0.152(3) Uani 1 1 d . . . . .
H59A H 0.6831 0.4514 0.2432 0.228 Uiso 1 1 calc GR . . . .
H59B H 0.6878 0.4245 0.3146 0.228 Uiso 1 1 calc GR . . . .
H59C H 0.5840 0.4257 0.2561 0.228 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni2 2.6863(5) . ?
Ni1 O1 1.8006(19) . ?
Ni1 N2 1.906(2) . ?
Ni1 N1 1.887(2) . ?
Ni1 O2 1.786(2) . ?
Ni2 O1 1.794(2) . ?
Ni2 N4 1.892(2) . ?
Ni2 O2 1.8001(19) . ?
Ni2 N3 1.902(2) . ?
N2 C12 1.304(4) . ?
N2 C25 1.438(3) . ?
N1 C13 1.438(3) . ?
N1 C1 1.301(4) . ?
N4 C37 1.291(4) . ?
N4 C61 1.437(4) . ?
C47 C48 1.472(4) . ?
C47 C46 1.371(4) . ?
C47 C43 1.411(4) . ?
N3 C48 1.304(4) . ?
N3 C49 1.451(3) . ?
C2 C7 1.424(4) . ?
C2 C1 1.465(4) . ?
C2 C3 1.366(4) . ?
C12 C11 1.466(4) . ?
C12 C1 1.452(4) . ?
C37 C48 1.453(4) . ?
C37 C38 1.475(4) . ?
C13 C14 1.388(4) . ?
C13 C18 1.399(4) . ?
C7 C11 1.418(4) . ?
C7 C6 1.401(4) . ?
C41 C40 1.367(6) . ?
C41 C42 1.421(5) . ?
C14 C15 1.390(4) . ?
C14 C19 1.519(5) . ?
C10 C11 1.374(4) . ?
C10 C9 1.412(5) . ?
C50 C49 1.401(4) . ?
C50 C51 1.392(5) . ?
C50 C55 1.517(5) . ?
C39 C40 1.404(5) . ?
C39 C38 1.366(4) . ?
C18 C17 1.385(5) . ?
C18 C22 1.523(5) . ?
C15 C16 1.365(5) . ?
C49 C54 1.392(4) . ?
C54 C58 1.503(5) . ?
C54 C53 1.408(5) . ?
C61 C66 1.384(5) . ?
C61 C62 1.397(5) . ?
C26 C25 1.394(4) . ?
C26 C27 1.408(5) . ?
C26 C34 1.496(5) . ?
C17 C16 1.369(5) . ?
C25 C30 1.398(5) . ?
C8 C6 1.416(5) . ?
C8 C9 1.364(5) . ?
C30 C29 1.393(5) . ?
C30 C31 1.521(5) . ?
C38 C43 1.415(4) . ?
C58 C60 1.508(6) . ?
C58 C59 1.500(6) . ?
C42 C43 1.408(4) . ?
C42 C44 1.400(5) . ?
C22 C23 1.495(6) . ?
C22 C24 1.449(7) . ?
C20 C19 1.523(5) . ?
C46 C45 1.426(5) . ?
C66 C70 1.521(6) . ?
C66 C65 1.393(5) . ?
C53 C52 1.359(5) . ?
C6 C5 1.404(5) . ?
C27 C28 1.362(6) . ?
C21 C19 1.523(5) . ?
C62 C63 1.383(5) . ?
C62 C67 1.510(6) . ?
C44 C45 1.358(6) . ?
C70 C72 1.516(6) . ?
C70 C71 1.508(6) . ?
C3 C4 1.414(5) . ?
C29 C28 1.354(6) . ?
C51 C52 1.358(6) . ?
C68 C67 1.523(6) . ?
C55 C56 1.519(6) . ?
C55 C57 1.515(6) . ?
C5 C4 1.361(5) . ?
C65 C64 1.379(7) . ?
C34 C36 1.516(6) . ?
C34 C35 1.516(6) . ?
C69 C67 1.518(6) . ?
C63 C64 1.338(7) . ?
C31 C32 1.513(6) . ?
C31 C33 1.525(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 Ni2 41.54(6) . . ?
O1 Ni1 N2 172.36(11) . . ?
O1 Ni1 N1 96.70(9) . . ?
N2 Ni1 Ni2 138.62(7) . . ?
N1 Ni1 Ni2 137.39(7) . . ?
N1 Ni1 N2 83.95(10) . . ?
O2 Ni1 Ni2 41.69(6) . . ?
O2 Ni1 O1 83.23(9) . . ?
O2 Ni1 N2 97.48(9) . . ?
O2 Ni1 N1 169.75(11) . . ?
O1 Ni2 Ni1 41.74(6) . . ?
O1 Ni2 N4 170.57(11) . . ?
O1 Ni2 O2 83.03(9) . . ?
O1 Ni2 N3 97.93(9) . . ?
N4 Ni2 Ni1 137.04(7) . . ?
N4 Ni2 N3 84.15(10) . . ?
O2 Ni2 Ni1 41.30(6) . . ?
O2 Ni2 N4 96.45(9) . . ?
O2 Ni2 N3 170.49(11) . . ?
N3 Ni2 Ni1 138.81(7) . . ?
Ni2 O1 Ni1 96.72(9) . . ?
C12 N2 Ni1 112.92(18) . . ?
C12 N2 C25 118.8(2) . . ?
C25 N2 Ni1 127.92(18) . . ?
C13 N1 Ni1 126.66(17) . . ?
C1 N1 Ni1 113.82(19) . . ?
C1 N1 C13 118.9(2) . . ?
C37 N4 Ni2 113.66(19) . . ?
C37 N4 C61 119.9(2) . . ?
C61 N4 Ni2 126.37(18) . . ?
Ni1 O2 Ni2 97.01(9) . . ?
C46 C47 C48 135.7(3) . . ?
C46 C47 C43 119.9(3) . . ?
C43 C47 C48 104.4(3) . . ?
C48 N3 Ni2 112.53(19) . . ?
C48 N3 C49 119.2(2) . . ?
C49 N3 Ni2 127.86(18) . . ?
C7 C2 C1 104.7(3) . . ?
C3 C2 C7 118.5(3) . . ?
C3 C2 C1 136.7(3) . . ?
N2 C12 C11 136.7(3) . . ?
N2 C12 C1 114.7(2) . . ?
C1 C12 C11 108.5(2) . . ?
N4 C37 C48 114.6(3) . . ?
N4 C37 C38 137.7(3) . . ?
C48 C37 C38 107.7(2) . . ?
C14 C13 N1 119.4(2) . . ?
C14 C13 C18 122.3(3) . . ?
C18 C13 N1 118.3(3) . . ?
C11 C7 C2 113.7(3) . . ?
C6 C7 C2 123.3(3) . . ?
C6 C7 C11 123.0(3) . . ?
C40 C41 C42 121.2(3) . . ?
C13 C14 C15 117.7(3) . . ?
C13 C14 C19 121.2(3) . . ?
C15 C14 C19 121.1(3) . . ?
C11 C10 C9 117.7(3) . . ?
C49 C50 C55 122.5(3) . . ?
C51 C50 C49 116.5(3) . . ?
C51 C50 C55 121.0(3) . . ?
C38 C39 C40 118.8(4) . . ?
C13 C18 C22 120.4(3) . . ?
C17 C18 C13 117.3(3) . . ?
C17 C18 C22 122.3(3) . . ?
C16 C15 C14 120.8(3) . . ?
C7 C11 C12 104.7(2) . . ?
C10 C11 C12 135.7(3) . . ?
C10 C11 C7 119.6(3) . . ?
N3 C48 C47 136.3(3) . . ?
N3 C48 C37 115.0(2) . . ?
C37 C48 C47 108.7(3) . . ?
C50 C49 N3 118.4(3) . . ?
C54 C49 N3 118.2(3) . . ?
C54 C49 C50 123.4(3) . . ?
C49 C54 C58 122.3(3) . . ?
C49 C54 C53 116.1(3) . . ?
C53 C54 C58 121.6(3) . . ?
C66 C61 N4 119.2(3) . . ?
C66 C61 C62 122.4(3) . . ?
C62 C61 N4 118.4(3) . . ?
C25 C26 C27 116.4(4) . . ?
C25 C26 C34 121.5(3) . . ?
C27 C26 C34 122.1(3) . . ?
C16 C17 C18 121.1(3) . . ?
C26 C25 N2 118.5(3) . . ?
C26 C25 C30 123.1(3) . . ?
C30 C25 N2 118.4(3) . . ?
C15 C16 C17 120.7(3) . . ?
C9 C8 C6 121.1(3) . . ?
C41 C40 C39 122.1(4) . . ?
C25 C30 C31 121.7(3) . . ?
C29 C30 C25 117.0(3) . . ?
C29 C30 C31 121.3(4) . . ?
C39 C38 C37 135.7(3) . . ?
C39 C38 C43 119.5(3) . . ?
C43 C38 C37 104.8(3) . . ?
C54 C58 C60 112.4(4) . . ?
C59 C58 C54 110.9(4) . . ?
C59 C58 C60 111.8(4) . . ?
C43 C42 C41 115.5(3) . . ?
C44 C42 C41 128.5(4) . . ?
C44 C42 C43 116.0(4) . . ?
C23 C22 C18 111.6(4) . . ?
C24 C22 C18 112.3(4) . . ?
C24 C22 C23 112.3(5) . . ?
C47 C46 C45 117.2(4) . . ?
C61 C66 C70 121.9(3) . . ?
C61 C66 C65 117.8(4) . . ?
C65 C66 C70 120.2(4) . . ?
C52 C53 C54 121.5(3) . . ?
N1 C1 C2 137.3(3) . . ?
N1 C1 C12 114.4(3) . . ?
C12 C1 C2 108.3(2) . . ?
C7 C6 C8 115.7(3) . . ?
C7 C6 C5 116.0(3) . . ?
C5 C6 C8 128.3(3) . . ?
C47 C43 C38 114.3(3) . . ?
C42 C43 C47 122.8(3) . . ?
C42 C43 C38 122.8(3) . . ?
C28 C27 C26 121.0(4) . . ?
C61 C62 C67 120.8(3) . . ?
C63 C62 C61 117.2(4) . . ?
C63 C62 C67 122.0(4) . . ?
C45 C44 C42 121.4(4) . . ?
C72 C70 C66 109.5(4) . . ?
C71 C70 C66 113.9(4) . . ?
C71 C70 C72 112.1(4) . . ?
C2 C3 C4 118.6(3) . . ?
C14 C19 C20 110.6(3) . . ?
C14 C19 C21 113.1(3) . . ?
C20 C19 C21 110.2(3) . . ?
C8 C9 C10 122.9(3) . . ?
C28 C29 C30 121.2(4) . . ?
C52 C51 C50 121.7(4) . . ?
C51 C52 C53 120.8(3) . . ?
C50 C55 C56 113.6(3) . . ?
C57 C55 C50 110.0(4) . . ?
C57 C55 C56 110.9(4) . . ?
C44 C45 C46 122.6(4) . . ?
C4 C5 C6 121.1(3) . . ?
C64 C65 C66 119.5(5) . . ?
C5 C4 C3 122.4(3) . . ?
C26 C34 C36 114.1(4) . . ?
C26 C34 C35 111.5(4) . . ?
C36 C34 C35 110.4(4) . . ?
C29 C28 C27 121.4(4) . . ?
C64 C63 C62 121.2(4) . . ?
C62 C67 C68 114.0(4) . . ?
C62 C67 C69 112.4(4) . . ?
C69 C67 C68 111.4(4) . . ?
C63 C64 C65 121.9(4) . . ?
C30 C31 C33 109.9(4) . . ?
C32 C31 C30 113.9(4) . . ?
C32 C31 C33 109.3(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.871 0.000 0.000 775.7 138.4 ?
2 0.000 0.000 0.500 70.9 0.0 ?
3 -0.139 0.500 0.500 775.7 138.4 ?
4 0.129 0.221 0.355 26.5 0.0 ?
5 0.371 0.721 0.145 26.5 0.0 ?
6 0.500 0.500 0.000 70.9 0.0 ?
7 0.629 0.279 0.855 26.5 0.0 ?
8 0.871 0.779 0.645 26.5 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
