# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2019

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

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1878020'
loop_
_audit_author_name
_audit_author_address
'Kouki Matsubara'
;Fukuoka University
Japan
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C45 H61 Cl N4 Ni O2'
_chemical_formula_moiety         'C37 H44 Cl N4 Ni, 2(C4 H8 O)'
_chemical_formula_weight         783.11
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.217(7)
_cell_length_b                   20.737(10)
_cell_length_c                   16.300(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.083(9)
_cell_angle_gamma                90.0000
_cell_volume                     4140(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9522
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    110
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1676.00
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.972

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      110
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            59138
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_theta_max         27.440
_diffrn_reflns_theta_min         3.183
_diffrn_reflns_theta_full        27.440
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9452
_reflns_number_gt                6901
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0943
_refine_ls_wR_factor_ref         0.2948
_refine_ls_wR_factor_gt          0.2715
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9421
_refine_ls_number_parameters     486
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1572P)²+11.7784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ni1 Ni 0.78788(5) 0.61790(3) 0.89482(4) 0.0273(2) Uani 1 1 d . . .
Cl1 Cl 0.84444(11) 0.66878(6) 1.03294(8) 0.0374(3) Uani 1 1 d . . .
O1 O 0.3996(7) 0.9215(3) 0.8249(5) 0.098(2) Uani 1 1 d . . .
O2 O 0.5908(7) 0.8408(4) 1.0348(6) 0.123(3) Uani 1 1 d . . .
N1 N 0.6724(3) 0.71534(18) 0.7532(2) 0.0258(8) Uani 1 1 d . . .
N2 N 0.5548(3) 0.65251(19) 0.7722(3) 0.0280(8) Uani 1 1 d . . .
N3 N 0.9280(3) 0.5969(2) 0.8825(3) 0.0317(9) Uani 1 1 d . . .
N4 N 0.7848(3) 0.5221(2) 0.9038(3) 0.0297(8) Uani 1 1 d . . .
C1 C 0.6650(4) 0.6629(2) 0.8028(3) 0.0260(9) Uani 1 1 d . . .
C2 C 0.5706(4) 0.7362(2) 0.6952(3) 0.0311(10) Uani 1 1 d . . .
H2 H 0.5564 0.7713 0.6550 0.037 Uiso 1 1 calc R . .
C3 C 0.4958(4) 0.6970(2) 0.7071(3) 0.0295(10) Uani 1 1 d . . .
H3 H 0.4188 0.6992 0.6774 0.035 Uiso 1 1 calc R . .
C4 C 0.7741(4) 0.7413(2) 0.7521(3) 0.0270(9) Uani 1 1 d . . .
C5 C 0.8134(4) 0.7168(2) 0.6897(3) 0.0310(10) Uani 1 1 d . . .
C6 C 0.9079(4) 0.7446(2) 0.6863(4) 0.0351(11) Uani 1 1 d . . .
H6 H 0.9343 0.7307 0.6425 0.042 Uiso 1 1 calc R . .
C7 C 0.9641(4) 0.7925(3) 0.7463(4) 0.0372(11) Uani 1 1 d . . .
H7 H 1.0299 0.8098 0.7447 0.045 Uiso 1 1 calc R . .
C8 C 0.9234(4) 0.8148(2) 0.8085(3) 0.0348(11) Uani 1 1 d . . .
H8 H 0.9618 0.8478 0.8485 0.042 Uiso 1 1 calc R . .
C9 C 0.8284(4) 0.7901(2) 0.8137(3) 0.0294(10) Uani 1 1 d . . .
C10 C 0.7535(4) 0.6632(2) 0.6238(3) 0.0337(11) Uani 1 1 d . . .
H10 H 0.6928 0.6467 0.6406 0.040 Uiso 1 1 calc R . .
C11 C 0.7031(5) 0.6893(3) 0.5282(4) 0.0462(13) Uani 1 1 d . . .
H11A H 0.6706 0.6536 0.4874 0.055 Uiso 1 1 calc R . .
H11B H 0.7602 0.7097 0.5125 0.055 Uiso 1 1 calc R . .
H11C H 0.6466 0.7211 0.5241 0.055 Uiso 1 1 calc R . .
C12 C 0.8314(5) 0.6064(3) 0.6291(4) 0.0404(12) Uani 1 1 d . . .
H12A H 0.8940 0.6221 0.6165 0.048 Uiso 1 1 calc R . .
H12B H 0.7926 0.5735 0.5856 0.048 Uiso 1 1 calc R . .
H12C H 0.8571 0.5877 0.6887 0.048 Uiso 1 1 calc R . .
C13 C 0.7817(4) 0.8156(2) 0.8809(3) 0.0328(10) Uani 1 1 d . . .
H13 H 0.7426 0.7793 0.8966 0.039 Uiso 1 1 calc R . .
C14 C 0.6974(5) 0.8695(3) 0.8378(4) 0.0371(11) Uani 1 1 d . . .
H14A H 0.6382 0.8522 0.7858 0.045 Uiso 1 1 calc R . .
H14B H 0.7332 0.9050 0.8195 0.045 Uiso 1 1 calc R . .
H14C H 0.6675 0.8854 0.8806 0.045 Uiso 1 1 calc R . .
C15 C 0.8701(5) 0.8397(3) 0.9660(4) 0.0414(12) Uani 1 1 d . . .
H15A H 0.9036 0.8787 0.9535 0.050 Uiso 1 1 calc R . .
H15B H 0.9260 0.8063 0.9897 0.050 Uiso 1 1 calc R . .
H15C H 0.8376 0.8496 1.0096 0.050 Uiso 1 1 calc R . .
C16 C 0.5028(4) 0.5994(2) 0.7989(3) 0.0305(10) Uani 1 1 d . . .
C17 C 0.4782(4) 0.5428(2) 0.7470(3) 0.0314(10) Uani 1 1 d . . .
C18 C 0.4295(5) 0.4917(3) 0.7746(4) 0.0393(12) Uani 1 1 d . . .
H18 H 0.4129 0.4528 0.7413 0.047 Uiso 1 1 calc R . .
C19 C 0.4051(5) 0.4969(3) 0.8497(4) 0.0404(12) Uani 1 1 d . . .
H19 H 0.3736 0.4612 0.8681 0.048 Uiso 1 1 calc R . .
C20 C 0.4260(5) 0.5534(3) 0.8985(4) 0.0387(12) Uani 1 1 d . . .
H20 H 0.4074 0.5566 0.9493 0.046 Uiso 1 1 calc R . .
C21 C 0.4748(4) 0.6063(3) 0.8733(3) 0.0332(10) Uani 1 1 d . . .
C22 C 0.5036(4) 0.5372(2) 0.6631(3) 0.0335(11) Uani 1 1 d . . .
H22 H 0.5055 0.5818 0.6404 0.040 Uiso 1 1 calc R . .
C23 C 0.4152(5) 0.4990(3) 0.5895(4) 0.0422(12) Uani 1 1 d . . .
H23A H 0.3446 0.5207 0.5741 0.051 Uiso 1 1 calc R . .
H23B H 0.4104 0.4552 0.6104 0.051 Uiso 1 1 calc R . .
H23C H 0.4345 0.4968 0.5371 0.051 Uiso 1 1 calc R . .
C24 C 0.6163(5) 0.5068(3) 0.6837(4) 0.0365(11) Uani 1 1 d . . .
H24A H 0.6178 0.4635 0.7082 0.044 Uiso 1 1 calc R . .
H24B H 0.6723 0.5336 0.7268 0.044 Uiso 1 1 calc R . .
H24C H 0.6308 0.5038 0.6291 0.044 Uiso 1 1 calc R . .
C25 C 0.4902(5) 0.6703(3) 0.9240(4) 0.0372(11) Uani 1 1 d . . .
H25 H 0.5312 0.7007 0.9002 0.045 Uiso 1 1 calc R . .
C26 C 0.3777(5) 0.6994(3) 0.9080(4) 0.0497(14) Uani 1 1 d . . .
H26A H 0.3435 0.6758 0.9428 0.060 Uiso 1 1 calc R . .
H26B H 0.3316 0.6962 0.8450 0.060 Uiso 1 1 calc R . .
H26C H 0.3862 0.7448 0.9259 0.060 Uiso 1 1 calc R . .
C27 C 0.5552(5) 0.6612(3) 1.0234(4) 0.0482(14) Uani 1 1 d . . .
H27A H 0.5200 0.6280 1.0465 0.058 Uiso 1 1 calc R . .
H27B H 0.5571 0.7020 1.0543 0.058 Uiso 1 1 calc R . .
H27C H 0.6299 0.6478 1.0330 0.058 Uiso 1 1 calc R . .
C28 C 0.9986(4) 0.6404(3) 0.8720(3) 0.0354(11) Uani 1 1 d . . .
H28 H 0.9815 0.6850 0.8714 0.042 Uiso 1 1 calc R . .
C29 C 1.0940(5) 0.6230(3) 0.8622(4) 0.0415(12) Uani 1 1 d . . .
H29 H 1.1412 0.6548 0.8542 0.050 Uiso 1 1 calc R . .
C30 C 1.1199(4) 0.5571(3) 0.8643(4) 0.0430(13) Uani 1 1 d . . .
H30 H 1.1853 0.5436 0.8579 0.052 Uiso 1 1 calc R . .
C31 C 1.0491(4) 0.5119(3) 0.8759(3) 0.0354(11) Uani 1 1 d . . .
H31 H 1.0653 0.4672 0.8780 0.043 Uiso 1 1 calc R . .
C32 C 0.9539(4) 0.5332(2) 0.8846(3) 0.0308(10) Uani 1 1 d . . .
C33 C 0.8710(4) 0.4902(2) 0.8953(3) 0.0282(9) Uani 1 1 d . . .
C34 C 0.8783(5) 0.4224(2) 0.8975(3) 0.0354(11) Uani 1 1 d . . .
H34 H 0.9402 0.4014 0.8936 0.042 Uiso 1 1 calc R . .
C35 C 0.7932(5) 0.3866(2) 0.9055(3) 0.0373(12) Uani 1 1 d . . .
H35 H 0.7955 0.3409 0.9057 0.045 Uiso 1 1 calc R . .
C36 C 0.7044(5) 0.4190(2) 0.9133(4) 0.0366(11) Uani 1 1 d . . .
H36 H 0.6451 0.3955 0.9180 0.044 Uiso 1 1 calc R . .
C37 C 0.7044(4) 0.4862(2) 0.9139(3) 0.0318(10) Uani 1 1 d . . .
H37 H 0.6454 0.5079 0.9218 0.038 Uiso 1 1 calc R . .
C38 C 0.3886(7) 0.8566(4) 0.7765(5) 0.0628(19) Uani 1 1 d . . .
H38A H 0.4047 0.8614 0.7222 0.075 Uiso 1 1 calc R . .
H38B H 0.4382 0.8238 0.8153 0.075 Uiso 1 1 calc R . .
C39 C 0.2722(7) 0.8389(4) 0.7546(6) 0.081(3) Uani 1 1 d . . .
H39A H 0.2260 0.8568 0.6962 0.098 Uiso 1 1 calc R . .
H39B H 0.2637 0.7915 0.7526 0.098 Uiso 1 1 calc R . .
C40 C 0.2412(4) 0.8656(3) 0.8227(4) 0.0444(14) Uani 1 1 d . . .
H40A H 0.1712 0.8890 0.7960 0.053 Uiso 1 1 calc R . .
H40B H 0.2315 0.8307 0.8605 0.053 Uiso 1 1 calc R . .
C41 C 0.3247(6) 0.9086(4) 0.8744(5) 0.0601(17) Uani 1 1 d . . .
H41A H 0.3665 0.8891 0.9329 0.072 Uiso 1 1 calc R . .
H41B H 0.2921 0.9494 0.8841 0.072 Uiso 1 1 calc R . .
C42 C 0.6766(6) 0.8020(4) 1.1145(6) 0.0656(19) Uani 1 1 d . . .
H42A H 0.6402 0.7796 1.1495 0.079 Uiso 1 1 calc R . .
H42B H 0.7157 0.7698 1.0925 0.079 Uiso 1 1 calc R . .
C43 C 0.7514(4) 0.8512(3) 1.1674(4) 0.0419(12) Uani 1 1 d . . .
H43A H 0.7865 0.8372 1.2298 0.050 Uiso 1 1 calc R . .
H43B H 0.8090 0.8603 1.1439 0.050 Uiso 1 1 calc R . .
C44 C 0.6858(6) 0.9063(4) 1.1606(5) 0.0578(17) Uani 1 1 d . . .
H44A H 0.7317 0.9453 1.1801 0.069 Uiso 1 1 calc R . .
H44B H 0.6419 0.9013 1.1978 0.069 Uiso 1 1 calc R . .
C45 C 0.6108(6) 0.9117(4) 1.0621(5) 0.0605(17) Uani 1 1 d . . .
H45A H 0.5417 0.9341 1.0545 0.073 Uiso 1 1 calc R . .
H45B H 0.6475 0.9346 1.0277 0.073 Uiso 1 1 calc R . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C1 1.982(5) . ?
Ni1 N3 1.984(4) . ?
Ni1 N4 1.995(4) . ?
Ni1 Cl1 2.3399(17) . ?
O1 C41 1.519(10) . ?
O1 C38 1.538(10) . ?
O2 C45 1.530(11) . ?
O2 C42 1.585(12) . ?
N1 C1 1.381(6) . ?
N1 C2 1.390(6) . ?
N1 C4 1.454(6) . ?
N2 C1 1.367(6) . ?
N2 C3 1.401(6) . ?
N2 C16 1.449(6) . ?
N3 C28 1.355(7) . ?
N3 C32 1.361(7) . ?
N4 C37 1.357(6) . ?
N4 C33 1.368(6) . ?
C2 C3 1.348(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.399(7) . ?
C4 C9 1.418(6) . ?
C5 C6 1.395(7) . ?
C5 C10 1.542(7) . ?
C6 C7 1.397(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(7) . ?
C8 H8 0.9500 . ?
C9 C13 1.539(7) . ?
C10 C11 1.544(8) . ?
C10 C12 1.545(8) . ?
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 . ?
C13 C15 1.524(7) . ?
C13 C14 1.547(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.401(7) . ?
C16 C17 1.412(7) . ?
C17 C18 1.401(7) . ?
C17 C22 1.530(7) . ?
C18 C19 1.382(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.410(7) . ?
C20 H20 0.9500 . ?
C21 C25 1.535(7) . ?
C22 C24 1.534(8) . ?
C22 C23 1.542(7) . ?
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 C26 1.534(8) . ?
C25 C27 1.534(8) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.378(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.408(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.474(7) . ?
C33 C34 1.408(7) . ?
C34 C35 1.394(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.488(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.431(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.422(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.456(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.414(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.542(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 N3 123.85(18) . . ?
C1 Ni1 N4 119.41(18) . . ?
N3 Ni1 N4 80.45(17) . . ?
C1 Ni1 Cl1 112.99(13) . . ?
N3 Ni1 Cl1 102.94(13) . . ?
N4 Ni1 Cl1 112.75(12) . . ?
C41 O1 C38 99.4(6) . . ?
C45 O2 C42 104.9(6) . . ?
C1 N1 C2 112.3(4) . . ?
C1 N1 C4 124.6(4) . . ?
C2 N1 C4 122.7(4) . . ?
C1 N2 C3 112.7(4) . . ?
C1 N2 C16 124.8(4) . . ?
C3 N2 C16 122.5(4) . . ?
C28 N3 C32 118.1(5) . . ?
C28 N3 Ni1 125.4(4) . . ?
C32 N3 Ni1 116.5(3) . . ?
C37 N4 C33 117.8(4) . . ?
C37 N4 Ni1 126.4(3) . . ?
C33 N4 Ni1 115.7(3) . . ?
N2 C1 N1 102.2(4) . . ?
N2 C1 Ni1 131.3(3) . . ?
N1 C1 Ni1 126.6(3) . . ?
C3 C2 N1 106.8(4) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 106.1(4) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C5 C4 C9 123.2(4) . . ?
C5 C4 N1 118.2(4) . . ?
C9 C4 N1 118.6(4) . . ?
C6 C5 C4 117.5(5) . . ?
C6 C5 C10 120.2(4) . . ?
C4 C5 C10 122.3(4) . . ?
C5 C6 C7 120.9(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 121.8(5) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C4 116.6(4) . . ?
C8 C9 C13 122.1(4) . . ?
C4 C9 C13 121.3(4) . . ?
C5 C10 C11 111.3(4) . . ?
C5 C10 C12 110.7(5) . . ?
C11 C10 C12 110.4(4) . . ?
C5 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
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 . . ?
C15 C13 C9 112.6(4) . . ?
C15 C13 C14 110.6(4) . . ?
C9 C13 C14 109.7(4) . . ?
C15 C13 H13 107.9 . . ?
C9 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 121.9(5) . . ?
C21 C16 N2 119.5(5) . . ?
C17 C16 N2 118.6(4) . . ?
C18 C17 C16 117.8(5) . . ?
C18 C17 C22 120.7(5) . . ?
C16 C17 C22 121.4(4) . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 118.1(5) . . ?
C16 C21 C25 122.0(5) . . ?
C20 C21 C25 119.8(5) . . ?
C17 C22 C24 111.0(4) . . ?
C17 C22 C23 112.2(4) . . ?
C24 C22 C23 110.4(4) . . ?
C17 C22 H22 107.7 . . ?
C24 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 . . ?
C26 C25 C27 110.5(5) . . ?
C26 C25 C21 108.9(5) . . ?
C27 C25 C21 111.8(5) . . ?
C26 C25 H25 108.5 . . ?
C27 C25 H25 108.5 . . ?
C21 C25 H25 108.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 122.9(5) . . ?
N3 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C28 C29 C30 118.5(5) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C31 C30 C29 119.2(5) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 118.9(5) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N3 C32 C31 122.3(5) . . ?
N3 C32 C33 113.5(4) . . ?
C31 C32 C33 124.2(5) . . ?
N4 C33 C34 122.1(5) . . ?
N4 C33 C32 113.8(4) . . ?
C34 C33 C32 124.1(5) . . ?
C35 C34 C33 118.9(5) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.2(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 118.9(5) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
N4 C37 C36 123.0(5) . . ?
N4 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C39 C38 O1 103.2(6) . . ?
C39 C38 H38A 111.1 . . ?
O1 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
O1 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C40 C39 C38 106.9(6) . . ?
C40 C39 H39A 110.3 . . ?
C38 C39 H39A 110.3 . . ?
C40 C39 H39B 110.3 . . ?
C38 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C41 C40 C39 108.5(6) . . ?
C41 C40 H40A 110.0 . . ?
C39 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
C40 C41 O1 108.1(6) . . ?
C40 C41 H41A 110.1 . . ?
O1 C41 H41A 110.1 . . ?
C40 C41 H41B 110.1 . . ?
O1 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
C43 C42 O2 104.3(6) . . ?
C43 C42 H42A 110.9 . . ?
O2 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
O2 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C44 C43 C42 105.1(5) . . ?
C44 C43 H43A 110.7 . . ?
C42 C43 H43A 110.7 . . ?
C44 C43 H43B 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C43 C44 C45 105.9(6) . . ?
C43 C44 H44A 110.5 . . ?
C45 C44 H44A 110.6 . . ?
C43 C44 H44B 110.5 . . ?
C45 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
O2 C45 C44 101.9(6) . . ?
O2 C45 H45A 111.4 . . ?
C44 C45 H45A 111.4 . . ?
O2 C45 H45B 111.4 . . ?
C44 C45 H45B 111.4 . . ?
H45A C45 H45B 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ni1 N3 C28 61.3(5) . . . . ?
N4 Ni1 N3 C28 -179.5(4) . . . . ?
Cl1 Ni1 N3 C28 -68.2(4) . . . . ?
C1 Ni1 N3 C32 -118.4(3) . . . . ?
N4 Ni1 N3 C32 0.7(3) . . . . ?
Cl1 Ni1 N3 C32 112.0(3) . . . . ?
C1 Ni1 N4 C37 -55.4(4) . . . . ?
N3 Ni1 N4 C37 -179.0(4) . . . . ?
Cl1 Ni1 N4 C37 80.9(4) . . . . ?
C1 Ni1 N4 C33 121.9(3) . . . . ?
N3 Ni1 N4 C33 -1.8(3) . . . . ?
Cl1 Ni1 N4 C33 -101.9(3) . . . . ?
C3 N2 C1 N1 -0.7(5) . . . . ?
C16 N2 C1 N1 175.7(4) . . . . ?
C3 N2 C1 Ni1 178.6(3) . . . . ?
C16 N2 C1 Ni1 -5.0(7) . . . . ?
C2 N1 C1 N2 0.4(5) . . . . ?
C4 N1 C1 N2 -172.0(4) . . . . ?
C2 N1 C1 Ni1 -178.9(3) . . . . ?
C4 N1 C1 Ni1 8.7(6) . . . . ?
N3 Ni1 C1 N2 138.5(4) . . . . ?
N4 Ni1 C1 N2 39.9(5) . . . . ?
Cl1 Ni1 C1 N2 -96.2(4) . . . . ?
N3 Ni1 C1 N1 -42.4(5) . . . . ?
N4 Ni1 C1 N1 -141.0(4) . . . . ?
Cl1 Ni1 C1 N1 82.9(4) . . . . ?
C1 N1 C2 C3 0.1(5) . . . . ?
C4 N1 C2 C3 172.6(4) . . . . ?
N1 C2 C3 N2 -0.5(5) . . . . ?
C1 N2 C3 C2 0.8(5) . . . . ?
C16 N2 C3 C2 -175.7(4) . . . . ?
C1 N1 C4 C5 90.0(5) . . . . ?
C2 N1 C4 C5 -81.7(6) . . . . ?
C1 N1 C4 C9 -90.3(5) . . . . ?
C2 N1 C4 C9 98.0(5) . . . . ?
C9 C4 C5 C6 -3.1(7) . . . . ?
N1 C4 C5 C6 176.6(4) . . . . ?
C9 C4 C5 C10 179.4(5) . . . . ?
N1 C4 C5 C10 -0.9(7) . . . . ?
C4 C5 C6 C7 3.5(7) . . . . ?
C10 C5 C6 C7 -179.0(5) . . . . ?
C5 C6 C7 C8 -2.5(8) . . . . ?
C6 C7 C8 C9 0.9(8) . . . . ?
C7 C8 C9 C4 -0.4(7) . . . . ?
C7 C8 C9 C13 -178.6(5) . . . . ?
C5 C4 C9 C8 1.6(7) . . . . ?
N1 C4 C9 C8 -178.1(4) . . . . ?
C5 C4 C9 C13 179.8(4) . . . . ?
N1 C4 C9 C13 0.1(6) . . . . ?
C6 C5 C10 C11 -67.0(6) . . . . ?
C4 C5 C10 C11 110.5(5) . . . . ?
C6 C5 C10 C12 56.3(6) . . . . ?
C4 C5 C10 C12 -126.3(5) . . . . ?
C8 C9 C13 C15 -30.8(7) . . . . ?
C4 C9 C13 C15 151.1(5) . . . . ?
C8 C9 C13 C14 92.9(6) . . . . ?
C4 C9 C13 C14 -85.2(5) . . . . ?
C1 N2 C16 C21 88.4(6) . . . . ?
C3 N2 C16 C21 -95.5(6) . . . . ?
C1 N2 C16 C17 -94.0(6) . . . . ?
C3 N2 C16 C17 82.1(6) . . . . ?
C21 C16 C17 C18 -3.4(8) . . . . ?
N2 C16 C17 C18 179.0(4) . . . . ?
C21 C16 C17 C22 176.7(5) . . . . ?
N2 C16 C17 C22 -0.9(7) . . . . ?
C16 C17 C18 C19 0.9(8) . . . . ?
C22 C17 C18 C19 -179.2(5) . . . . ?
C17 C18 C19 C20 1.5(9) . . . . ?
C18 C19 C20 C21 -1.3(9) . . . . ?
C17 C16 C21 C20 3.5(8) . . . . ?
N2 C16 C21 C20 -178.9(5) . . . . ?
C17 C16 C21 C25 -173.3(5) . . . . ?
N2 C16 C21 C25 4.3(7) . . . . ?
C19 C20 C21 C16 -1.1(8) . . . . ?
C19 C20 C21 C25 175.7(5) . . . . ?
C18 C17 C22 C24 -87.3(6) . . . . ?
C16 C17 C22 C24 92.7(6) . . . . ?
C18 C17 C22 C23 36.8(7) . . . . ?
C16 C17 C22 C23 -143.2(5) . . . . ?
C16 C21 C25 C26 110.1(6) . . . . ?
C20 C21 C25 C26 -66.6(6) . . . . ?
C16 C21 C25 C27 -127.5(5) . . . . ?
C20 C21 C25 C27 55.8(7) . . . . ?
C32 N3 C28 C29 0.9(7) . . . . ?
Ni1 N3 C28 C29 -178.9(4) . . . . ?
N3 C28 C29 C30 -0.8(8) . . . . ?
C28 C29 C30 C31 0.1(8) . . . . ?
C29 C30 C31 C32 0.4(8) . . . . ?
C28 N3 C32 C31 -0.3(7) . . . . ?
Ni1 N3 C32 C31 179.5(4) . . . . ?
C28 N3 C32 C33 -179.4(4) . . . . ?
Ni1 N3 C32 C33 0.4(5) . . . . ?
C30 C31 C32 N3 -0.4(8) . . . . ?
C30 C31 C32 C33 178.6(5) . . . . ?
C37 N4 C33 C34 -0.5(7) . . . . ?
Ni1 N4 C33 C34 -178.0(4) . . . . ?
C37 N4 C33 C32 179.9(4) . . . . ?
Ni1 N4 C33 C32 2.4(5) . . . . ?
N3 C32 C33 N4 -1.8(6) . . . . ?
C31 C32 C33 N4 179.1(4) . . . . ?
N3 C32 C33 C34 178.7(4) . . . . ?
C31 C32 C33 C34 -0.4(8) . . . . ?
N4 C33 C34 C35 2.3(7) . . . . ?
C32 C33 C34 C35 -178.2(5) . . . . ?
C33 C34 C35 C36 -1.5(8) . . . . ?
C34 C35 C36 C37 -0.8(8) . . . . ?
C33 N4 C37 C36 -2.0(7) . . . . ?
Ni1 N4 C37 C36 175.2(4) . . . . ?
C35 C36 C37 N4 2.7(8) . . . . ?
C41 O1 C38 C39 36.2(7) . . . . ?
O1 C38 C39 C40 -30.5(8) . . . . ?
C38 C39 C40 C41 11.2(8) . . . . ?
C39 C40 C41 O1 13.3(8) . . . . ?
C38 O1 C41 C40 -30.8(7) . . . . ?
C45 O2 C42 C43 -12.7(9) . . . . ?
O2 C42 C43 C44 34.9(8) . . . . ?
C42 C43 C44 C45 -44.3(8) . . . . ?
C42 O2 C45 C44 -12.0(8) . . . . ?
C43 C44 C45 O2 34.4(8) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1878021'
loop_
_audit_author_name
_audit_author_address
'Kouki Matsubara'
;Fukuoka University
Japan
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C45 H52 Br N4 Ni O2'
_chemical_formula_moiety         'C37 H44 Br N4 Ni, C4 H8 O, C4 O'
_chemical_formula_weight         819.50
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.1252(19)
_cell_length_b                   20.650(3)
_cell_length_c                   16.188(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.956(4)
_cell_angle_gamma                90.0000
_cell_volume                     4040.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5084
_cell_measurement_theta_min      5.16
_cell_measurement_theta_max      30.53
_cell_measurement_temperature    110
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1716.00
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  0.747

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      110
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.143
_diffrn_reflns_number            64856
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9269
_reflns_number_gt                6608
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.2040
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9256
_refine_ls_number_parameters     461
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1126P)²+5.2079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.740
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Br1 Br 0.83814(4) 0.16869(2) 1.03812(3) 0.04472(16) Uani 1.0 4 d . . .
Ni1 Ni 0.78901(4) 0.11973(2) 0.89004(3) 0.03436(16) Uani 1.0 4 d . . .
O1 O 0.3345(16) 0.4159(10) 0.8859(12) 0.316(9) Uani 1.0 4 d . . .
O2 O 0.588(3) 0.3432(14) 1.041(2) 0.432(14) Uiso 1.0 4 d . . .
N1 N 0.5534(3) 0.15519(16) 0.7720(3) 0.0342(8) Uani 1.0 4 d . . .
N2 N 0.6681(3) 0.21693(15) 0.7483(3) 0.0334(7) Uani 1.0 4 d . . .
N3 N 0.7927(3) 0.02504(17) 0.9044(3) 0.0369(8) Uani 1.0 4 d . . .
N4 N 0.9290(3) 0.10111(16) 0.8764(3) 0.0358(8) Uani 1.0 4 d . . .
C1 C 0.6648(4) 0.16505(18) 0.7987(3) 0.0328(9) Uani 1.0 4 d . . .
C2 C 0.4915(4) 0.1988(2) 0.7069(3) 0.0377(9) Uani 1.0 4 d . . .
C3 C 0.5633(4) 0.2379(2) 0.6918(3) 0.0379(9) Uani 1.0 4 d . . .
C4 C 0.5041(4) 0.1019(3) 0.8012(3) 0.0393(10) Uani 1.0 4 d . . .
C5 C 0.4777(4) 0.0457(3) 0.7489(3) 0.0441(10) Uani 1.0 4 d . . .
C6 C 0.4308(5) -0.0048(3) 0.7790(4) 0.0554(13) Uani 1.0 4 d . . .
C7 C 0.4102(5) 0.0012(3) 0.8562(4) 0.0638(15) Uani 1.0 4 d . . .
C8 C 0.4353(5) 0.0575(3) 0.9049(4) 0.0589(14) Uani 1.0 4 d . . .
C9 C 0.4831(4) 0.1094(3) 0.8794(4) 0.0469(11) Uani 1.0 4 d . . .
C10 C 0.4990(5) 0.0393(3) 0.6642(3) 0.0477(11) Uani 1.0 4 d . . .
C11 C 0.4114(5) 0.0001(3) 0.5923(4) 0.0621(14) Uani 1.0 4 d . . .
C12 C 0.6139(5) 0.0100(3) 0.6847(4) 0.0502(12) Uani 1.0 4 d . . .
C13 C 0.5013(5) 0.1727(3) 0.9292(4) 0.0569(14) Uani 1.0 4 d . . .
C14 C 0.5518(6) 0.1636(4) 1.0296(4) 0.0726(18) Uani 1.0 4 d . . .
C15 C 0.3890(7) 0.2066(5) 0.9012(6) 0.108(3) Uani 1.0 4 d . . .
C16 C 0.7688(4) 0.24405(19) 0.7465(3) 0.0350(9) Uani 1.0 4 d . . .
C17 C 0.8053(4) 0.2214(2) 0.6805(3) 0.0365(9) Uani 1.0 4 d . . .
C18 C 0.8994(4) 0.2497(2) 0.6776(4) 0.0425(10) Uani 1.0 4 d . . .
C19 C 0.9554(4) 0.2980(3) 0.7368(4) 0.0443(11) Uani 1.0 4 d . . .
C20 C 0.9188(4) 0.3186(2) 0.8010(3) 0.0421(10) Uani 1.0 4 d . . .
C21 C 0.8238(4) 0.29283(19) 0.8073(3) 0.0374(9) Uani 1.0 4 d . . .
C22 C 0.7444(4) 0.1676(2) 0.6148(3) 0.0427(10) Uani 1.0 4 d . . .
C23 C 0.6966(5) 0.1936(3) 0.5191(4) 0.0566(13) Uani 1.0 4 d . . .
C24 C 0.8212(5) 0.1101(3) 0.6223(4) 0.0546(13) Uani 1.0 4 d . . .
C25 C 0.7798(4) 0.3172(2) 0.8761(3) 0.0419(10) Uani 1.0 4 d . . .
C26 C 0.8710(5) 0.3404(3) 0.9616(4) 0.0522(12) Uani 1.0 4 d . . .
C27 C 0.6949(5) 0.3708(3) 0.8360(4) 0.0508(12) Uani 1.0 4 d . . .
C28 C 0.7167(4) -0.0117(2) 0.9192(3) 0.0434(10) Uani 1.0 4 d . . .
C29 C 0.7196(5) -0.0783(3) 0.9212(4) 0.0481(11) Uani 1.0 4 d . . .
C30 C 0.8077(5) -0.1093(2) 0.9114(4) 0.0485(12) Uani 1.0 4 d . . .
C31 C 0.8896(4) -0.0729(2) 0.8995(3) 0.0434(10) Uani 1.0 4 d . . .
C32 C 0.8789(4) -0.00591(19) 0.8940(3) 0.0357(9) Uani 1.0 4 d . . .
C33 C 0.9572(4) 0.0377(2) 0.8785(3) 0.0363(9) Uani 1.0 4 d . . .
C34 C 1.0525(4) 0.0181(3) 0.8675(4) 0.0477(11) Uani 1.0 4 d . . .
C35 C 1.1196(4) 0.0635(3) 0.8525(4) 0.0553(13) Uani 1.0 4 d . . .
C36 C 1.0920(4) 0.1287(3) 0.8512(4) 0.0526(12) Uani 1.0 4 d . . .
C37 C 0.9972(4) 0.1453(3) 0.8636(3) 0.0425(10) Uani 1.0 4 d . . .
C38 C 0.3965(12) 0.4209(7) 0.8256(10) 0.152(5) Uani 1.0 4 d . . .
C39 C 0.3879(12) 0.3602(7) 0.7826(10) 0.155(5) Uani 1.0 4 d . . .
C40 C 0.2707(15) 0.3461(12) 0.7597(12) 0.258(12) Uani 1.0 4 d . . .
C41 C 0.2426(8) 0.3701(6) 0.8297(8) 0.120(4) Uani 1.0 4 d . . .
C42 C 0.6785(18) 0.3010(11) 1.1257(16) 0.241(8) Uiso 1.0 4 d . . .
C43 C 0.7421(12) 0.3516(8) 1.1761(9) 0.152(4) Uiso 1.0 4 d . . .
C44 C 0.6801(12) 0.4038(7) 1.1551(10) 0.157(5) Uiso 1.0 4 d . . .
C45 C 0.6141(15) 0.4105(10) 1.0665(14) 0.206(7) Uiso 1.0 4 d . . .
H2 H 0.4132 0.2006 0.6784 0.0452 Uiso 1.0 4 calc R . .
H3 H 0.5463 0.2730 0.6507 0.0455 Uiso 1.0 4 calc R . .
H6 H 0.4126 -0.0441 0.7460 0.0665 Uiso 1.0 4 calc R . .
H7 H 0.3784 -0.0340 0.8756 0.0766 Uiso 1.0 4 calc R . .
H8 H 0.4195 0.0610 0.9572 0.0706 Uiso 1.0 4 calc R . .
H10 H 0.4985 0.0838 0.6398 0.0572 Uiso 1.0 4 calc R . .
H11A H 0.3384 0.0188 0.5802 0.0746 Uiso 1.0 4 calc R . .
H11B H 0.4132 -0.0447 0.6128 0.0746 Uiso 1.0 4 calc R . .
H11C H 0.4259 0.0008 0.5373 0.0746 Uiso 1.0 4 calc R . .
H12A H 0.6273 0.0076 0.6293 0.0602 Uiso 1.0 4 calc R . .
H12B H 0.6171 -0.0336 0.7095 0.0602 Uiso 1.0 4 calc R . .
H12C H 0.6704 0.0373 0.7284 0.0602 Uiso 1.0 4 calc R . .
H13 H 0.5517 0.2004 0.9112 0.0683 Uiso 1.0 4 calc R . .
H14A H 0.6246 0.1432 1.0471 0.0872 Uiso 1.0 4 calc R . .
H14B H 0.5035 0.1359 1.0478 0.0872 Uiso 1.0 4 calc R . .
H14C H 0.5600 0.2058 1.0592 0.0872 Uiso 1.0 4 calc R . .
H15A H 0.3406 0.1812 0.9222 0.1297 Uiso 1.0 4 calc R . .
H15B H 0.3551 0.2102 0.8357 0.1297 Uiso 1.0 4 calc R . .
H15C H 0.3994 0.2499 0.9279 0.1297 Uiso 1.0 4 calc R . .
H18 H 0.9261 0.2355 0.6338 0.0510 Uiso 1.0 4 calc R . .
H19 H 1.0195 0.3169 0.7332 0.0532 Uiso 1.0 4 calc R . .
H20 H 0.9591 0.3512 0.8422 0.0505 Uiso 1.0 4 calc R . .
H22 H 0.6817 0.1522 0.6303 0.0512 Uiso 1.0 4 calc R . .
H23A H 0.7556 0.2144 0.5056 0.0679 Uiso 1.0 4 calc R . .
H23B H 0.6388 0.2255 0.5130 0.0679 Uiso 1.0 4 calc R . .
H23C H 0.6649 0.1579 0.4771 0.0679 Uiso 1.0 4 calc R . .
H24A H 0.7823 0.0779 0.5764 0.0656 Uiso 1.0 4 calc R . .
H24B H 0.8435 0.0904 0.6819 0.0656 Uiso 1.0 4 calc R . .
H24C H 0.8871 0.1252 0.6136 0.0656 Uiso 1.0 4 calc R . .
H25 H 0.7414 0.2803 0.8919 0.0503 Uiso 1.0 4 calc R . .
H26A H 0.8413 0.3467 1.0080 0.0627 Uiso 1.0 4 calc R . .
H26B H 0.9006 0.3815 0.9503 0.0627 Uiso 1.0 4 calc R . .
H26C H 0.9302 0.3080 0.9820 0.0627 Uiso 1.0 4 calc R . .
H27A H 0.6320 0.3537 0.7849 0.0609 Uiso 1.0 4 calc R . .
H27B H 0.7290 0.4064 0.8158 0.0609 Uiso 1.0 4 calc R . .
H27C H 0.6693 0.3868 0.8815 0.0609 Uiso 1.0 4 calc R . .
H28 H 0.6581 0.0095 0.9288 0.0521 Uiso 1.0 4 calc R . .
H29 H 0.6624 -0.1025 0.9290 0.0578 Uiso 1.0 4 calc R . .
H30 H 0.8119 -0.1552 0.9128 0.0581 Uiso 1.0 4 calc R . .
H31 H 0.9522 -0.0934 0.8952 0.0521 Uiso 1.0 4 calc R . .
H34 H 1.0710 -0.0266 0.8703 0.0573 Uiso 1.0 4 calc R . .
H35 H 1.1839 0.0507 0.8432 0.0664 Uiso 1.0 4 calc R . .
H36 H 1.1377 0.1612 0.8419 0.0632 Uiso 1.0 4 calc R . .
H37 H 0.9790 0.1899 0.8630 0.0510 Uiso 1.0 4 calc R . .
H38A H 0.3643 0.4554 0.7805 0.1818 Uiso 1.0 4 calc R . .
H38B H 0.4752 0.4315 0.8611 0.1818 Uiso 1.0 4 calc R . .
H39A H 0.4365 0.3272 0.8237 0.1859 Uiso 1.0 4 calc R . .
H39B H 0.4052 0.3635 0.7285 0.1859 Uiso 1.0 4 calc R . .
H40A H 0.2248 0.3672 0.7023 0.3092 Uiso 1.0 4 calc R . .
H40B H 0.2575 0.2988 0.7531 0.3092 Uiso 1.0 4 calc R . .
H41A H 0.2354 0.3339 0.8672 0.1441 Uiso 1.0 4 calc R . .
H41B H 0.1712 0.3935 0.8046 0.1441 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 Ni1 2.4450(8) yes . .
Ni1 N3 1.968(4) yes . .
Ni1 N4 1.972(4) yes . .
Ni1 C1 1.959(4) yes . .
O1 C38 1.50(3) yes . .
O1 C41 1.52(2) yes . .
O2 C42 1.67(4) yes . .
O2 C45 1.45(4) yes . .
N1 C1 1.369(6) yes . .
N1 C2 1.384(5) yes . .
N1 C4 1.445(7) yes . .
N2 C1 1.358(6) yes . .
N2 C3 1.391(5) yes . .
N2 C16 1.446(6) yes . .
N3 C28 1.347(7) yes . .
N3 C32 1.366(7) yes . .
N4 C33 1.357(6) yes . .
N4 C37 1.350(7) yes . .
C2 C3 1.333(7) yes . .
C4 C5 1.398(7) yes . .
C4 C9 1.405(8) yes . .
C5 C6 1.393(8) yes . .
C5 C10 1.509(8) yes . .
C6 C7 1.382(10) yes . .
C7 C8 1.371(9) yes . .
C8 C9 1.383(9) yes . .
C9 C13 1.507(8) yes . .
C10 C11 1.512(7) yes . .
C10 C12 1.535(8) yes . .
C13 C14 1.508(8) yes . .
C13 C15 1.532(11) yes . .
C16 C17 1.410(8) yes . .
C16 C21 1.396(6) yes . .
C17 C18 1.384(7) yes . .
C17 C22 1.530(6) yes . .
C18 C19 1.380(6) yes . .
C19 C20 1.371(8) yes . .
C20 C21 1.395(8) yes . .
C21 C25 1.528(8) yes . .
C22 C23 1.526(7) yes . .
C22 C24 1.531(8) yes . .
C25 C26 1.511(6) yes . .
C25 C27 1.524(7) yes . .
C28 C29 1.377(7) yes . .
C29 C30 1.383(9) yes . .
C30 C31 1.385(8) yes . .
C31 C32 1.390(6) yes . .
C32 C33 1.460(7) yes . .
C33 C34 1.391(8) yes . .
C34 C35 1.372(8) yes . .
C35 C36 1.392(8) yes . .
C36 C37 1.379(8) yes . .
C38 C39 1.42(2) yes . .
C39 C40 1.46(3) yes . .
C40 C41 1.41(3) yes . .
C42 C43 1.39(3) yes . .
C43 C44 1.31(2) yes . .
C44 C45 1.36(3) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 1.000 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13 1.000 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22 1.000 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25 1.000 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38A 0.990 no . .
C38 H38B 0.990 no . .
C39 H39A 0.990 no . .
C39 H39B 0.990 no . .
C40 H40A 0.990 no . .
C40 H40B 0.990 no . .
C41 H41A 0.990 no . .
C41 H41B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Br1 Ni1 N3 108.07(11) yes . . .
Br1 Ni1 N4 106.81(10) yes . . .
Br1 Ni1 C1 111.46(13) yes . . .
N3 Ni1 N4 80.69(16) yes . . .
N3 Ni1 C1 122.60(14) yes . . .
N4 Ni1 C1 123.11(19) yes . . .
C38 O1 C41 99.2(14) yes . . .
C42 O2 C45 104.5(18) yes . . .
C1 N1 C2 112.4(4) yes . . .
C1 N1 C4 124.7(4) yes . . .
C2 N1 C4 122.7(4) yes . . .
C1 N2 C3 112.7(4) yes . . .
C1 N2 C16 124.2(4) yes . . .
C3 N2 C16 122.9(4) yes . . .
Ni1 N3 C28 126.5(4) yes . . .
Ni1 N3 C32 115.7(3) yes . . .
C28 N3 C32 117.7(4) yes . . .
Ni1 N4 C33 116.3(4) yes . . .
Ni1 N4 C37 126.0(3) yes . . .
C33 N4 C37 117.7(5) yes . . .
Ni1 C1 N1 129.8(4) yes . . .
Ni1 C1 N2 128.2(4) yes . . .
N1 C1 N2 102.0(3) yes . . .
N1 C2 C3 106.7(4) yes . . .
N2 C3 C2 106.2(4) yes . . .
N1 C4 C5 118.1(5) yes . . .
N1 C4 C9 118.8(4) yes . . .
C5 C4 C9 123.1(5) yes . . .
C4 C5 C6 116.7(5) yes . . .
C4 C5 C10 122.2(5) yes . . .
C6 C5 C10 121.0(5) yes . . .
C5 C6 C7 121.1(5) yes . . .
C6 C7 C8 120.6(6) yes . . .
C7 C8 C9 121.3(7) yes . . .
C4 C9 C8 117.1(5) yes . . .
C4 C9 C13 122.1(5) yes . . .
C8 C9 C13 120.5(6) yes . . .
C5 C10 C11 113.1(5) yes . . .
C5 C10 C12 110.7(4) yes . . .
C11 C10 C12 110.1(5) yes . . .
C9 C13 C14 112.3(5) yes . . .
C9 C13 C15 107.7(5) yes . . .
C14 C13 C15 110.1(6) yes . . .
N2 C16 C17 118.1(4) yes . . .
N2 C16 C21 119.4(5) yes . . .
C17 C16 C21 122.5(5) yes . . .
C16 C17 C18 117.2(4) yes . . .
C16 C17 C22 121.8(5) yes . . .
C18 C17 C22 120.9(5) yes . . .
C17 C18 C19 121.4(6) yes . . .
C18 C19 C20 120.1(5) yes . . .
C19 C20 C21 121.6(4) yes . . .
C16 C21 C20 117.1(5) yes . . .
C16 C21 C25 120.9(5) yes . . .
C20 C21 C25 122.0(4) yes . . .
C17 C22 C23 110.2(4) yes . . .
C17 C22 C24 111.0(4) yes . . .
C23 C22 C24 110.5(5) yes . . .
C21 C25 C26 112.5(5) yes . . .
C21 C25 C27 110.5(4) yes . . .
C26 C25 C27 110.3(4) yes . . .
N3 C28 C29 123.5(6) yes . . .
C28 C29 C30 118.4(6) yes . . .
C29 C30 C31 119.6(5) yes . . .
C30 C31 C32 118.9(5) yes . . .
N3 C32 C31 121.7(5) yes . . .
N3 C32 C33 113.9(4) yes . . .
C31 C32 C33 124.4(5) yes . . .
N4 C33 C32 113.3(5) yes . . .
N4 C33 C34 121.9(5) yes . . .
C32 C33 C34 124.8(4) yes . . .
C33 C34 C35 119.7(5) yes . . .
C34 C35 C36 118.9(6) yes . . .
C35 C36 C37 118.8(6) yes . . .
N4 C37 C36 123.0(5) yes . . .
O1 C38 C39 107.4(14) yes . . .
C38 C39 C40 100.1(16) yes . . .
C39 C40 C41 107.7(14) yes . . .
O1 C41 C40 107.7(15) yes . . .
O2 C42 C43 99.4(17) yes . . .
C42 C43 C44 107.2(14) yes . . .
C43 C44 C45 115.5(16) yes . . .
O2 C45 C44 100.8(18) yes . . .
N1 C2 H2 126.661 no . . .
C3 C2 H2 126.660 no . . .
N2 C3 H3 126.887 no . . .
C2 C3 H3 126.887 no . . .
C5 C6 H6 119.413 no . . .
C7 C6 H6 119.444 no . . .
C6 C7 H7 119.713 no . . .
C8 C7 H7 119.713 no . . .
C7 C8 H8 119.353 no . . .
C9 C8 H8 119.354 no . . .
C5 C10 H10 107.593 no . . .
C11 C10 H10 107.586 no . . .
C12 C10 H10 107.579 no . . .
C10 C11 H11A 109.467 no . . .
C10 C11 H11B 109.469 no . . .
C10 C11 H11C 109.474 no . . .
H11A C11 H11B 109.473 no . . .
H11A C11 H11C 109.478 no . . .
H11B C11 H11C 109.467 no . . .
C10 C12 H12A 109.476 no . . .
C10 C12 H12B 109.466 no . . .
C10 C12 H12C 109.475 no . . .
H12A C12 H12B 109.468 no . . .
H12A C12 H12C 109.478 no . . .
H12B C12 H12C 109.464 no . . .
C9 C13 H13 108.896 no . . .
C14 C13 H13 108.888 no . . .
C15 C13 H13 108.890 no . . .
C13 C14 H14A 109.469 no . . .
C13 C14 H14B 109.467 no . . .
C13 C14 H14C 109.481 no . . .
H14A C14 H14B 109.464 no . . .
H14A C14 H14C 109.477 no . . .
H14B C14 H14C 109.469 no . . .
C13 C15 H15A 109.466 no . . .
C13 C15 H15B 109.467 no . . .
C13 C15 H15C 109.468 no . . .
H15A C15 H15B 109.478 no . . .
H15A C15 H15C 109.468 no . . .
H15B C15 H15C 109.481 no . . .
C17 C18 H18 119.274 no . . .
C19 C18 H18 119.278 no . . .
C18 C19 H19 119.935 no . . .
C20 C19 H19 119.940 no . . .
C19 C20 H20 119.209 no . . .
C21 C20 H20 119.222 no . . .
C17 C22 H22 108.337 no . . .
C23 C22 H22 108.327 no . . .
C24 C22 H22 108.319 no . . .
C22 C23 H23A 109.472 no . . .
C22 C23 H23B 109.460 no . . .
C22 C23 H23C 109.480 no . . .
H23A C23 H23B 109.470 no . . .
H23A C23 H23C 109.480 no . . .
H23B C23 H23C 109.466 no . . .
C22 C24 H24A 109.475 no . . .
C22 C24 H24B 109.467 no . . .
C22 C24 H24C 109.473 no . . .
H24A C24 H24B 109.472 no . . .
H24A C24 H24C 109.476 no . . .
H24B C24 H24C 109.464 no . . .
C21 C25 H25 107.810 no . . .
C26 C25 H25 107.820 no . . .
C27 C25 H25 107.814 no . . .
C25 C26 H26A 109.471 no . . .
C25 C26 H26B 109.480 no . . .
C25 C26 H26C 109.469 no . . .
H26A C26 H26B 109.477 no . . .
H26A C26 H26C 109.471 no . . .
H26B C26 H26C 109.459 no . . .
C25 C27 H27A 109.479 no . . .
C25 C27 H27B 109.476 no . . .
C25 C27 H27C 109.461 no . . .
H27A C27 H27B 109.478 no . . .
H27A C27 H27C 109.471 no . . .
H27B C27 H27C 109.463 no . . .
N3 C28 H28 118.255 no . . .
C29 C28 H28 118.274 no . . .
C28 C29 H29 120.795 no . . .
C30 C29 H29 120.784 no . . .
C29 C30 H30 120.182 no . . .
C31 C30 H30 120.184 no . . .
C30 C31 H31 120.542 no . . .
C32 C31 H31 120.538 no . . .
C33 C34 H34 120.170 no . . .
C35 C34 H34 120.162 no . . .
C34 C35 H35 120.580 no . . .
C36 C35 H35 120.558 no . . .
C35 C36 H36 120.582 no . . .
C37 C36 H36 120.580 no . . .
N4 C37 H37 118.492 no . . .
C36 C37 H37 118.506 no . . .
O1 C38 H38A 110.238 no . . .
O1 C38 H38B 110.227 no . . .
C39 C38 H38A 110.234 no . . .
C39 C38 H38B 110.231 no . . .
H38A C38 H38B 108.512 no . . .
C38 C39 H39A 111.755 no . . .
C38 C39 H39B 111.754 no . . .
C40 C39 H39A 111.763 no . . .
C40 C39 H39B 111.759 no . . .
H39A C39 H39B 109.502 no . . .
C39 C40 H40A 110.167 no . . .
C39 C40 H40B 110.161 no . . .
C41 C40 H40A 110.164 no . . .
C41 C40 H40B 110.164 no . . .
H40A C40 H40B 108.472 no . . .
O1 C41 H41A 110.164 no . . .
O1 C41 H41B 110.169 no . . .
C40 C41 H41A 110.177 no . . .
C40 C41 H41B 110.177 no . . .
H41A C41 H41B 108.473 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Br1 Ni1 N3 C28 75.2(3) no . . . .
Br1 Ni1 N3 C32 -108.1(2) no . . . .
Br1 Ni1 N4 C33 109.1(2) no . . . .
Br1 Ni1 N4 C37 -72.3(3) no . . . .
Br1 Ni1 C1 N1 -88.3(4) no . . . .
Br1 Ni1 C1 N2 88.3(4) no . . . .
N3 Ni1 N4 C33 2.9(2) no . . . .
N3 Ni1 N4 C37 -178.5(3) no . . . .
N4 Ni1 N3 C28 179.9(3) no . . . .
N4 Ni1 N3 C32 -3.3(2) no . . . .
N3 Ni1 C1 N1 42.0(5) no . . . .
N3 Ni1 C1 N2 -141.4(3) no . . . .
C1 Ni1 N3 C28 -56.6(4) no . . . .
C1 Ni1 N3 C32 120.2(3) no . . . .
N4 Ni1 C1 N1 142.9(4) no . . . .
N4 Ni1 C1 N2 -40.5(4) no . . . .
C1 Ni1 N4 C33 -120.1(3) no . . . .
C1 Ni1 N4 C37 58.5(3) no . . . .
C38 O1 C41 C40 10.4(14) no . . . .
C41 O1 C38 C39 -33.8(13) no . . . .
C42 O2 C45 C44 -15(3) no . . . .
C45 O2 C42 C43 -5(3) no . . . .
C1 N1 C2 C3 -0.7(5) no . . . .
C2 N1 C1 Ni1 178.2(4) no . . . .
C2 N1 C1 N2 0.9(5) no . . . .
C1 N1 C4 C5 -92.3(5) no . . . .
C1 N1 C4 C9 88.8(6) no . . . .
C4 N1 C1 Ni1 -7.4(7) no . . . .
C4 N1 C1 N2 175.4(4) no . . . .
C2 N1 C4 C5 81.7(6) no . . . .
C2 N1 C4 C9 -97.2(5) no . . . .
C4 N1 C2 C3 -175.3(4) no . . . .
C1 N2 C3 C2 0.4(5) no . . . .
C3 N2 C1 Ni1 -178.1(4) no . . . .
C3 N2 C1 N1 -0.8(5) no . . . .
C1 N2 C16 C17 92.3(5) no . . . .
C1 N2 C16 C21 -89.9(5) no . . . .
C16 N2 C1 Ni1 7.5(7) no . . . .
C16 N2 C1 N1 -175.1(4) no . . . .
C3 N2 C16 C17 -81.5(5) no . . . .
C3 N2 C16 C21 96.3(5) no . . . .
C16 N2 C3 C2 174.8(4) no . . . .
Ni1 N3 C28 C29 174.4(3) no . . . .
Ni1 N3 C32 C31 -177.9(3) no . . . .
Ni1 N3 C32 C33 3.2(4) no . . . .
C28 N3 C32 C31 -0.9(5) no . . . .
C28 N3 C32 C33 -179.8(3) no . . . .
C32 N3 C28 C29 -2.3(6) no . . . .
Ni1 N4 C33 C32 -2.0(4) no . . . .
Ni1 N4 C33 C34 178.4(3) no . . . .
Ni1 N4 C37 C36 -177.5(3) no . . . .
C33 N4 C37 C36 1.1(6) no . . . .
C37 N4 C33 C32 179.3(3) no . . . .
C37 N4 C33 C34 -0.3(6) no . . . .
N1 C2 C3 N2 0.2(5) no . . . .
N1 C4 C5 C6 179.7(3) no . . . .
N1 C4 C5 C10 -0.0(6) no . . . .
N1 C4 C9 C8 179.6(3) no . . . .
N1 C4 C9 C13 5.3(6) no . . . .
C5 C4 C9 C8 0.8(6) no . . . .
C5 C4 C9 C13 -173.5(4) no . . . .
C9 C4 C5 C6 -1.4(6) no . . . .
C9 C4 C5 C10 178.8(4) no . . . .
C4 C5 C6 C7 0.9(7) no . . . .
C4 C5 C10 C11 -144.7(4) no . . . .
C4 C5 C10 C12 91.3(5) no . . . .
C6 C5 C10 C11 35.6(6) no . . . .
C6 C5 C10 C12 -88.5(5) no . . . .
C10 C5 C6 C7 -179.4(4) no . . . .
C5 C6 C7 C8 0.3(8) no . . . .
C6 C7 C8 C9 -1.0(8) no . . . .
C7 C8 C9 C4 0.5(7) no . . . .
C7 C8 C9 C13 174.9(4) no . . . .
C4 C9 C13 C14 -139.7(5) no . . . .
C4 C9 C13 C15 99.0(6) no . . . .
C8 C9 C13 C14 46.2(7) no . . . .
C8 C9 C13 C15 -75.2(6) no . . . .
N2 C16 C17 C18 177.6(3) no . . . .
N2 C16 C17 C22 -2.7(5) no . . . .
N2 C16 C21 C20 -178.3(3) no . . . .
N2 C16 C21 C25 0.7(5) no . . . .
C17 C16 C21 C20 -0.6(6) no . . . .
C17 C16 C21 C25 178.4(3) no . . . .
C21 C16 C17 C18 -0.1(6) no . . . .
C21 C16 C17 C22 179.6(3) no . . . .
C16 C17 C18 C19 0.1(6) no . . . .
C16 C17 C22 C23 115.6(5) no . . . .
C16 C17 C22 C24 -121.6(5) no . . . .
C18 C17 C22 C23 -64.8(5) no . . . .
C18 C17 C22 C24 58.0(6) no . . . .
C22 C17 C18 C19 -179.6(4) no . . . .
C17 C18 C19 C20 0.6(6) no . . . .
C18 C19 C20 C21 -1.4(6) no . . . .
C19 C20 C21 C16 1.3(6) no . . . .
C19 C20 C21 C25 -177.6(4) no . . . .
C16 C21 C25 C26 149.7(4) no . . . .
C16 C21 C25 C27 -86.6(5) no . . . .
C20 C21 C25 C26 -31.4(5) no . . . .
C20 C21 C25 C27 92.3(5) no . . . .
N3 C28 C29 C30 3.0(7) no . . . .
C28 C29 C30 C31 -0.4(7) no . . . .
C29 C30 C31 C32 -2.7(7) no . . . .
C30 C31 C32 N3 3.3(6) no . . . .
C30 C31 C32 C33 -177.9(4) no . . . .
N3 C32 C33 N4 -0.7(5) no . . . .
N3 C32 C33 C34 178.8(3) no . . . .
C31 C32 C33 N4 -179.6(4) no . . . .
C31 C32 C33 C34 -0.0(6) no . . . .
N4 C33 C34 C35 -1.1(6) no . . . .
C32 C33 C34 C35 179.4(4) no . . . .
C33 C34 C35 C36 1.7(7) no . . . .
C34 C35 C36 C37 -1.0(7) no . . . .
C35 C36 C37 N4 -0.5(7) no . . . .
O1 C38 C39 C40 43.2(13) no . . . .
C38 C39 C40 C41 -35.6(18) no . . . .
C39 C40 C41 O1 15.1(18) no . . . .
O2 C42 C43 C44 24(3) no . . . .
C42 C43 C44 C45 -40(3) no . . . .
C43 C44 C45 O2 34(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ni1 C4 3.463(5) no . .
Ni1 C16 3.403(5) no . .
N1 C10 2.883(6) no . .
N1 C12 3.535(7) no . .
N1 C13 2.904(8) no . .
N1 C16 3.527(7) no . .
N2 C4 3.527(7) no . .
N2 C22 2.898(7) no . .
N2 C25 2.890(5) no . .
N2 C27 3.442(6) no . .
N3 C12 3.427(6) no . .
N3 C30 2.780(6) no . .
N4 C35 2.788(8) no . .
C1 C5 3.348(6) no . .
C1 C9 3.338(8) no . .
C1 C10 3.540(6) no . .
C1 C13 3.554(9) no . .
C1 C17 3.342(8) no . .
C1 C21 3.333(6) no . .
C1 C22 3.519(8) no . .
C1 C25 3.499(6) no . .
C2 C5 3.254(7) no . .
C2 C9 3.386(8) no . .
C2 C10 3.376(7) no . .
C2 C13 3.592(8) no . .
C2 C16 3.564(7) no . .
C3 C4 3.563(7) no . .
C3 C17 3.269(7) no . .
C3 C21 3.389(6) no . .
C3 C22 3.409(8) no . .
C3 C27 3.580(7) no . .
C4 C7 2.738(9) no . .
C4 C12 3.370(8) no . .
C4 C15 3.388(11) no . .
C4 C28 3.576(6) no . .
C5 C8 2.800(9) no . .
C5 C28 3.478(6) no . .
C6 C9 2.793(7) no . .
C6 C11 2.935(9) no . .
C6 C12 3.326(10) no . .
C6 C28 3.551(7) no . .
C8 C14 2.967(9) no . .
C8 C15 3.133(11) no . .
C12 C28 3.526(7) no . .
C16 C19 2.750(7) no . .
C16 C23 3.580(7) no . .
C16 C27 3.315(8) no . .
C16 C37 3.508(6) no . .
C17 C20 2.791(6) no . .
C17 C37 3.431(6) no . .
C18 C21 2.795(8) no . .
C18 C23 3.111(7) no . .
C18 C24 3.073(7) no . .
C18 C37 3.513(7) no . .
C20 C26 2.937(9) no . .
C20 C27 3.379(9) no . .
C28 C31 2.723(8) no . .
C29 C32 2.742(8) no . .
C31 C34 3.039(8) no . .
C33 C36 2.733(8) no . .
C34 C37 2.720(7) no . .
Br1 C3 3.593(4) no . 4_555
N3 C34 3.564(6) no . 3_757
N4 C31 3.525(5) no . 3_757
C2 C43 3.283(16) no . 4_454
C3 Br1 3.593(4) no . 4_454
C4 C43 3.378(14) no . 4_454
C5 C43 3.550(15) no . 4_454
C6 C41 3.439(12) no . 2_546
C14 C42 3.35(3) no . .
C23 C41 3.597(15) no . 4_554
C28 C34 3.600(6) no . 3_757
C29 C35 3.455(7) no . 3_757
C30 C36 3.567(8) no . 3_757
C31 N4 3.525(5) no . 3_757
C31 C33 3.441(6) no . 3_757
C32 C33 3.527(5) no . 3_757
C33 C31 3.441(6) no . 3_757
C33 C32 3.527(5) no . 3_757
C34 N3 3.564(6) no . 3_757
C34 C28 3.600(6) no . 3_757
C35 C29 3.455(7) no . 3_757
C36 C30 3.567(8) no . 3_757
C41 C6 3.439(12) no . 2_556
C41 C23 3.597(15) no . 4_455
C42 C14 3.35(3) no . .
C43 C2 3.283(16) no . 4_555
C43 C4 3.378(14) no . 4_555
C43 C5 3.550(15) no . 4_555
Br1 H13 3.5717 no . .
Br1 H14A 2.9111 no . .
Br1 H25 3.1907 no . .
Br1 H26C 3.3791 no . .
Ni1 H12C 2.9982 no . .
Ni1 H25 3.3758 no . .
Ni1 H28 3.0610 no . .
Ni1 H37 3.0592 no . .
O1 H39A 2.6836 no . .
O1 H39B 3.2194 no . .
O1 H40A 2.9281 no . .
O1 H40B 3.1289 no . .
N1 H3 3.1049 no . .
N1 H10 2.4630 no . .
N1 H12C 3.1037 no . .
N1 H13 2.4464 no . .
N1 H15B 3.3497 no . .
N1 H22 3.3345 no . .
N1 H25 3.5768 no . .
N2 H2 3.1048 no . .
N2 H10 3.5423 no . .
N2 H13 3.5410 no . .
N2 H22 2.3953 no . .
N2 H25 2.5083 no . .
N2 H27A 2.9609 no . .
N3 H12B 3.3264 no . .
N3 H12C 2.6809 no . .
N3 H29 3.2478 no . .
N3 H31 3.2605 no . .
N4 H12C 3.5569 no . .
N4 H24B 2.9097 no . .
N4 H34 3.2528 no . .
N4 H36 3.2484 no . .
C1 H2 3.1979 no . .
C1 H3 3.1975 no . .
C1 H10 3.1330 no . .
C1 H12C 2.8860 no . .
C1 H13 2.8557 no . .
C1 H22 2.8333 no . .
C1 H25 2.7862 no . .
C2 H10 2.6279 no . .
C2 H13 3.0862 no . .
C2 H15B 3.2444 no . .
C2 H22 3.3332 no . .
C3 H10 3.3165 no . .
C3 H22 2.7835 no . .
C3 H23B 3.4145 no . .
C3 H25 3.2884 no . .
C3 H27A 2.7815 no . .
C4 H2 2.7703 no . .
C4 H6 3.2406 no . .
C4 H8 3.2432 no . .
C4 H10 2.6109 no . .
C4 H12C 3.1533 no . .
C4 H13 2.6126 no . .
C4 H15B 3.1598 no . .
C4 H28 2.9562 no . .
C5 H2 3.3908 no . .
C5 H7 3.2701 no . .
C5 H11A 2.6866 no . .
C5 H11B 2.7580 no . .
C5 H11C 3.3534 no . .
C5 H12A 3.3447 no . .
C5 H12B 2.7123 no . .
C5 H12C 2.6824 no . .
C5 H28 3.0435 no . .
C6 H8 3.2439 no . .
C6 H10 3.2836 no . .
C6 H11A 3.0045 no . .
C6 H11B 2.7372 no . .
C6 H12B 3.1236 no . .
C6 H28 3.0369 no . .
C7 H28 3.0018 no . .
C8 H6 3.2428 no . .
C8 H13 3.3059 no . .
C8 H14A 3.1835 no . .
C8 H14B 2.6756 no . .
C8 H15A 2.9014 no . .
C8 H15B 3.3732 no . .
C8 H28 2.9665 no . .
C9 H2 3.5562 no . .
C9 H7 3.2535 no . .
C9 H14A 2.7148 no . .
C9 H14B 2.6904 no . .
C9 H14C 3.3417 no . .
C9 H15A 2.6820 no . .
C9 H15B 2.5943 no . .
C9 H15C 3.3046 no . .
C9 H28 2.9547 no . .
C10 H2 3.5536 no . .
C10 H6 2.6785 no . .
C10 H22 3.5384 no . .
C11 H6 2.6446 no . .
C11 H12A 2.6616 no . .
C11 H12B 2.7164 no . .
C11 H12C 3.3407 no . .
C12 H6 3.3549 no . .
C12 H11A 3.3459 no . .
C12 H11B 2.6782 no . .
C12 H11C 2.6880 no . .
C12 H22 3.2873 no . .
C12 H24A 3.5993 no . .
C12 H24B 3.4573 no . .
C13 H8 2.6577 no . .
C14 H8 2.7002 no . .
C14 H15A 2.6609 no . .
C14 H15B 3.3349 no . .
C14 H15C 2.7054 no . .
C15 H8 3.1198 no . .
C15 H14A 3.3399 no . .
C15 H14B 2.6903 no . .
C15 H14C 2.6648 no . .
C16 H3 2.7847 no . .
C16 H18 3.2487 no . .
C16 H20 3.2432 no . .
C16 H22 2.6008 no . .
C16 H23B 3.5085 no . .
C16 H24B 3.5937 no . .
C16 H25 2.6245 no . .
C16 H27A 3.0993 no . .
C16 H37 2.8919 no . .
C17 H3 3.4121 no . .
C17 H19 3.2638 no . .
C17 H23A 2.6502 no . .
C17 H23B 2.7406 no . .
C17 H23C 3.3504 no . .
C17 H24A 3.3642 no . .
C17 H24B 2.7489 no . .
C17 H24C 2.6805 no . .
C17 H37 3.0162 no . .
C18 H20 3.2374 no . .
C18 H22 3.3309 no . .
C18 H23A 2.7837 no . .
C18 H23B 3.4556 no . .
C18 H24B 3.3758 no . .
C18 H24C 2.7533 no . .
C18 H37 3.0300 no . .
C19 H37 2.9591 no . .
C20 H18 3.2365 no . .
C20 H25 3.2990 no . .
C20 H26B 2.8339 no . .
C20 H26C 2.8828 no . .
C20 H27B 3.1645 no . .
C20 H37 2.8421 no . .
C21 H3 3.5572 no . .
C21 H19 3.2685 no . .
C21 H26A 3.3563 no . .
C21 H26B 2.8118 no . .
C21 H26C 2.6396 no . .
C21 H27A 2.7091 no . .
C21 H27B 2.6828 no . .
C21 H27C 3.3516 no . .
C21 H37 2.8371 no . .
C22 H12C 3.5994 no . .
C22 H18 2.6793 no . .
C23 H18 2.9840 no . .
C23 H24A 2.6504 no . .
C23 H24B 3.3530 no . .
C23 H24C 2.7579 no . .
C24 H12A 3.3461 no . .
C24 H12C 3.4320 no . .
C24 H18 2.9049 no . .
C24 H23A 2.7714 no . .
C24 H23B 3.3523 no . .
C24 H23C 2.6359 no . .
C25 H20 2.7103 no . .
C26 H20 2.6208 no . .
C26 H27A 3.3322 no . .
C26 H27B 2.7325 no . .
C26 H27C 2.6334 no . .
C27 H3 3.5093 no . .
C27 H20 3.4537 no . .
C27 H26A 2.7415 no . .
C27 H26B 2.6200 no . .
C27 H26C 3.3334 no . .
C28 H12B 3.1592 no . .
C28 H12C 3.0764 no . .
C28 H30 3.2338 no . .
C29 H12B 3.2877 no . .
C29 H31 3.2541 no . .
C30 H28 3.2226 no . .
C31 H29 3.2561 no . .
C31 H34 2.7717 no . .
C32 H12C 3.1209 no . .
C32 H28 3.1771 no . .
C32 H30 3.2524 no . .
C32 H34 2.7276 no . .
C33 H12C 3.5969 no . .
C33 H24B 3.1366 no . .
C33 H31 2.7255 no . .
C33 H35 3.2520 no . .
C33 H37 3.1738 no . .
C34 H24B 3.5149 no . .
C34 H31 2.7748 no . .
C34 H36 3.2430 no . .
C35 H37 3.2394 no . .
C36 H24B 3.4350 no . .
C36 H34 3.2436 no . .
C37 H24B 3.0613 no . .
C37 H35 3.2498 no . .
C38 H40A 2.6047 no . .
C38 H40B 3.0645 no . .
C38 H41A 3.0434 no . .
C38 H41B 2.8988 no . .
C39 H41A 2.8836 no . .
C39 H41B 3.0798 no . .
C40 H38A 2.5298 no . .
C40 H38B 3.0937 no . .
C41 H38A 2.6988 no . .
C41 H38B 3.1577 no . .
C41 H39A 2.7308 no . .
C41 H39B 3.1599 no . .
H2 H3 2.4705 no . .
H2 H10 2.8302 no . .
H2 H13 3.4869 no . .
H2 H15B 2.9353 no . .
H3 H22 3.1546 no . .
H3 H23B 3.0844 no . .
H3 H27A 2.6170 no . .
H6 H7 2.3199 no . .
H6 H10 3.5658 no . .
H6 H11A 2.7933 no . .
H6 H11B 2.1595 no . .
H6 H11C 3.5724 no . .
H6 H12B 2.9739 no . .
H6 H28 3.5958 no . .
H7 H8 2.3078 no . .
H7 H28 3.5428 no . .
H8 H13 3.5865 no . .
H8 H14A 3.0306 no . .
H8 H14B 2.1211 no . .
H8 H14C 3.5630 no . .
H8 H15A 2.6642 no . .
H8 H15B 3.5742 no . .
H8 H28 3.5031 no . .
H10 H11A 2.3592 no . .
H10 H11B 2.8468 no . .
H10 H11C 2.3173 no . .
H10 H12A 2.3628 no . .
H10 H12B 2.8648 no . .
H10 H12C 2.3552 no . .
H10 H22 2.8444 no . .
H11A H12A 3.5649 no . .
H11B H12A 2.9230 no . .
H11B H12B 2.5292 no . .
H11B H12C 3.5830 no . .
H11C H12A 2.4808 no . .
H11C H12B 3.0195 no . .
H11C H12C 3.5636 no . .
H12A H22 3.0685 no . .
H12A H24A 2.8882 no . .
H12A H24B 3.1336 no . .
H12B H28 3.4933 no . .
H12C H22 2.8916 no . .
H12C H24A 3.4260 no . .
H12C H24B 2.8748 no . .
H12C H28 3.3597 no . .
H13 H14A 2.3471 no . .
H13 H14B 2.8563 no . .
H13 H14C 2.3586 no . .
H13 H15A 2.8732 no . .
H13 H15B 2.3950 no . .
H13 H15C 2.3536 no . .
H13 H25 3.1023 no . .
H14A H15A 3.5664 no . .
H14A H15C 3.5873 no . .
H14A H28 3.4828 no . .
H14B H15A 2.4887 no . .
H14B H15B 3.5665 no . .
H14B H15C 3.0183 no . .
H14C H15A 2.9136 no . .
H14C H15B 3.5694 no . .
H14C H15C 2.5093 no . .
H18 H19 2.3188 no . .
H18 H23A 2.4262 no . .
H18 H23B 3.5121 no . .
H18 H24B 3.3787 no . .
H18 H24C 2.3309 no . .
H19 H20 2.3091 no . .
H19 H37 3.5293 no . .
H20 H25 3.5706 no . .
H20 H26A 3.5831 no . .
H20 H26B 2.2560 no . .
H20 H26C 2.5942 no . .
H20 H27B 3.0976 no . .
H20 H37 3.3480 no . .
H22 H23A 2.8615 no . .
H22 H23B 2.3187 no . .
H22 H23C 2.4053 no . .
H22 H24A 2.3993 no . .
H22 H24B 2.3339 no . .
H22 H24C 2.8670 no . .
H23A H24A 3.0106 no . .
H23A H24C 2.6597 no . .
H23B H24A 3.5187 no . .
H23C H24A 2.3984 no . .
H23C H24B 3.5162 no . .
H23C H24C 2.9690 no . .
H24B H37 3.4507 no . .
H25 H26A 2.2825 no . .
H25 H26B 2.8436 no . .
H25 H26C 2.4034 no . .
H25 H27A 2.3285 no . .
H25 H27B 2.8575 no . .
H25 H27C 2.3759 no . .
H26A H27A 3.5880 no . .
H26A H27B 3.1284 no . .
H26A H27C 2.5238 no . .
H26B H27A 3.5455 no . .
H26B H27B 2.5001 no . .
H26B H27C 2.7996 no . .
H26C H27B 3.5768 no . .
H26C H27C 3.5614 no . .
H26C H37 3.3209 no . .
H28 H29 2.3135 no . .
H29 H30 2.3466 no . .
H30 H31 2.3458 no . .
H31 H34 2.2340 no . .
H34 H35 2.3325 no . .
H35 H36 2.3588 no . .
H36 H37 2.3161 no . .
H38A H39A 2.8062 no . .
H38A H39B 2.2244 no . .
H38A H40A 2.5428 no . .
H38A H40B 3.4837 no . .
H38A H41B 2.9984 no . .
H38B H39A 2.2397 no . .
H38B H39B 2.4250 no . .
H38B H40A 3.5466 no . .
H39A H40A 2.8292 no . .
H39A H40B 2.2523 no . .
H39A H41A 2.9881 no . .
H39B H40A 2.2388 no . .
H39B H40B 2.5113 no . .
H40A H41A 2.7067 no . .
H40A H41B 2.1076 no . .
H40B H41A 2.1077 no . .
H40B H41B 2.5577 no . .
Br1 H2 3.4157 no . 4_555
Br1 H3 2.8902 no . 4_555
Br1 H31 2.9727 no . 3_757
Br1 H34 3.2943 no . 3_757
Br1 H39B 2.9317 no . 4_555
Br1 H40A 3.5934 no . 4_555
O1 H6 3.2178 no . 2_556
O1 H11A 3.3090 no . 2_556
O1 H11B 3.3605 no . 2_556
O1 H15C 3.5326 no . .
O1 H23C 3.4665 no . 4_455
O1 H24A 3.4125 no . 4_455
O1 H24C 3.5770 no . 4_455
O2 H13 3.5457 no . .
O2 H14C 2.8898 no . .
O2 H15C 3.1047 no . .
O2 H18 3.4459 no . 4_455
O2 H24C 3.3362 no . 4_455
O2 H26A 3.5748 no . .
O2 H27C 3.2846 no . .
O2 H38B 3.2603 no . .
O2 H39A 3.3129 no . .
N3 H34 3.3785 no . 3_757
N4 H31 3.4090 no . 3_757
C2 H26A 3.1916 no . 4_454
C2 H26C 3.4109 no . 4_454
C2 H39A 3.4926 no . .
C3 H26C 3.2952 no . 4_454
C3 H30 3.5470 no . 2_656
C3 H39B 3.5145 no . .
C6 H40A 3.4236 no . 2_546
C6 H41B 2.5734 no . 2_546
C7 H8 3.2412 no . 3_657
C7 H14A 3.4794 no . 3_657
C7 H14B 3.2160 no . 3_657
C7 H35 3.0701 no . 1_455
C7 H38A 3.5430 no . 2_546
C7 H40A 3.2222 no . 2_546
C7 H41B 3.2710 no . 2_546
C8 H7 3.4733 no . 3_657
C8 H8 3.3597 no . 3_657
C8 H29 3.5249 no . 3_657
C8 H35 3.0553 no . 1_455
C10 H26A 3.4850 no . 4_454
C10 H26B 3.5851 no . 4_454
C11 H11C 3.5290 no . 3_656
C11 H12A 3.4248 no . 3_656
C11 H20 3.4730 no . 2_646
C11 H23C 3.4680 no . 3_656
C11 H24A 3.3313 no . 3_656
C11 H26A 3.4262 no . 4_454
C11 H26B 3.3215 no . 4_454
C11 H41B 3.1968 no . 2_546
C12 H11C 3.4310 no . 3_656
C12 H20 3.3962 no . 2_646
C12 H26B 3.3956 no . 2_646
C12 H27B 2.9740 no . 2_646
C13 H39A 3.5619 no . .
C14 H7 3.0439 no . 3_657
C14 H18 3.4753 no . 4_455
C14 H19 3.5055 no . 4_455
C14 H29 3.3787 no . 3_657
C14 H40A 2.9024 no . 4_555
C15 H23A 3.3007 no . 4_455
C15 H36 3.1945 no . 1_455
C15 H39A 2.9639 no . .
C15 H40B 3.0212 no . .
C15 H41A 3.2277 no . .
C16 H30 3.1569 no . 2_656
C17 H30 3.0542 no . 2_656
C18 H14C 3.4800 no . 4_554
C18 H29 3.4445 no . 2_656
C18 H30 3.2449 no . 2_656
C19 H29 3.2540 no . 2_656
C19 H30 3.5338 no . 2_656
C19 H41A 3.5295 no . 1_655
C19 H41B 3.2691 no . 1_655
C20 H11B 3.5181 no . 2_656
C20 H12B 3.0821 no . 2_656
C20 H23C 3.4077 no . 4_555
C21 H30 3.4732 no . 2_656
C23 H20 3.4367 no . 4_454
C23 H26C 3.3094 no . 4_454
C23 H30 3.3271 no . 2_656
C23 H41A 2.7571 no . 4_554
C26 H2 3.4388 no . 4_555
C26 H10 3.1322 no . 4_555
C26 H11A 3.5998 no . 4_555
C26 H11C 3.4771 no . 4_555
C26 H23B 3.5514 no . 4_555
C27 H12A 3.5668 no . 2_656
C27 H12B 3.4546 no . 2_656
C27 H31 3.5563 no . 2_656
C27 H38B 3.3117 no . .
C27 H39A 3.4396 no . .
C27 H39B 3.5142 no . .
C28 H8 3.3202 no . 3_657
C28 H34 3.5490 no . 3_757
C29 H8 3.1844 no . 3_657
C29 H14B 3.3751 no . 3_657
C29 H35 3.5654 no . 3_757
C30 H3 3.4776 no . 2_646
C30 H27B 3.5329 no . 2_646
C31 H3 3.4674 no . 2_646
C31 H27A 3.2597 no . 2_646
C31 H27B 3.2442 no . 2_646
C33 H31 3.5707 no . 3_757
C34 H38A 3.2624 no . 2_646
C35 H38A 3.1642 no . 2_646
C36 H15A 3.1961 no . 1_655
C36 H30 3.5683 no . 3_757
C37 H23B 3.5947 no . 4_555
C37 H30 3.5143 no . 3_757
C38 H27C 3.4055 no . .
C38 H34 3.5311 no . 2_656
C39 H15B 3.2878 no . .
C39 H15C 3.2343 no . .
C39 H27A 3.1917 no . .
C39 H27C 3.4481 no . .
C39 H34 3.5955 no . 2_656
C40 H6 3.2805 no . 2_556
C40 H7 3.3794 no . 2_556
C40 H14A 3.2290 no . 4_454
C40 H14C 3.5111 no . 4_454
C40 H15B 3.0911 no . .
C40 H15C 3.2590 no . .
C40 H19 3.2112 no . 1_455
C41 H6 2.6155 no . 2_556
C41 H11B 3.1041 no . 2_556
C41 H15C 3.2199 no . .
C41 H19 2.9416 no . 1_455
C41 H23A 3.2861 no . 4_455
C41 H23C 2.9943 no . 4_455
C42 H2 2.8580 no . 4_555
C42 H14A 3.4712 no . .
C42 H14C 2.4773 no . .
C42 H15B 3.2912 no . 4_555
C42 H18 3.4495 no . 4_455
C42 H26A 3.5030 no . .
C42 H40B 2.8117 no . 4_555
C43 H2 2.4771 no . 4_555
C43 H11A 3.5628 no . 4_555
C43 H15B 2.7410 no . 4_555
C43 H26A 3.4457 no . .
C43 H36 3.4671 no . 4_455
C43 H40B 3.3229 no . 4_555
C44 H11A 3.2095 no . 4_555
C44 H35 3.1688 no . 4_455
C44 H36 3.5450 no . 4_455
C44 H38A 3.2170 no . 3_667
C45 H11A 3.2151 no . 4_555
C45 H24C 3.4304 no . 4_455
C45 H27C 3.3792 no . .
C45 H38B 3.1374 no . .
H2 Br1 3.4157 no . 4_454
H2 C26 3.4388 no . 4_454
H2 C42 2.8580 no . 4_454
H2 C43 2.4771 no . 4_454
H2 H26A 2.7253 no . 4_454
H2 H26C 3.2785 no . 4_454
H2 H39A 3.4499 no . .
H2 H39B 3.4719 no . .
H2 H40B 3.4159 no . .
H3 Br1 2.8902 no . 4_454
H3 C30 3.4776 no . 2_656
H3 C31 3.4674 no . 2_656
H3 H26C 3.0551 no . 4_454
H3 H30 2.8645 no . 2_656
H3 H31 2.8584 no . 2_656
H3 H39B 3.2138 no . .
H6 O1 3.2178 no . 2_546
H6 C40 3.2805 no . 2_546
H6 C41 2.6155 no . 2_546
H6 H19 2.9844 no . 2_646
H6 H20 3.3794 no . 2_646
H6 H38A 3.4896 no . 2_546
H6 H40A 2.9121 no . 2_546
H6 H41A 3.2702 no . 2_546
H6 H41B 1.6846 no . 2_546
H7 C8 3.4733 no . 3_657
H7 C14 3.0439 no . 3_657
H7 C40 3.3794 no . 2_546
H7 H8 3.0120 no . 3_657
H7 H14A 2.5868 no . 3_657
H7 H14B 2.6213 no . 3_657
H7 H28 3.4194 no . 3_657
H7 H35 2.9674 no . 1_455
H7 H38A 3.2099 no . 2_546
H7 H40A 2.5015 no . 2_546
H7 H41B 3.1147 no . 2_546
H8 C7 3.2412 no . 3_657
H8 C8 3.3597 no . 3_657
H8 C28 3.3202 no . 3_657
H8 C29 3.1844 no . 3_657
H8 H7 3.0120 no . 3_657
H8 H8 3.2327 no . 3_657
H8 H28 2.8327 no . 3_657
H8 H29 2.6126 no . 3_657
H8 H35 2.9261 no . 1_455
H10 C26 3.1322 no . 4_454
H10 H26A 2.7276 no . 4_454
H10 H26B 2.9165 no . 4_454
H10 H26C 3.2465 no . 4_454
H11A O1 3.3090 no . 2_546
H11A C26 3.5998 no . 4_454
H11A C43 3.5628 no . 4_454
H11A C44 3.2095 no . 4_454
H11A C45 3.2151 no . 4_454
H11A H24A 3.1291 no . 3_656
H11A H26A 3.0185 no . 4_454
H11A H26B 3.2660 no . 4_454
H11A H41B 3.2217 no . 2_546
H11B O1 3.3605 no . 2_546
H11B C20 3.5181 no . 2_646
H11B C41 3.1041 no . 2_546
H11B H20 2.6472 no . 2_646
H11B H23C 2.7322 no . 3_656
H11B H24A 3.2096 no . 3_656
H11B H26B 3.3586 no . 2_646
H11B H41A 3.2690 no . 2_546
H11B H41B 2.4084 no . 2_546
H11C C11 3.5290 no . 3_656
H11C C12 3.4310 no . 3_656
H11C C26 3.4771 no . 4_454
H11C H11C 2.6602 no . 3_656
H11C H12A 2.5143 no . 3_656
H11C H23C 3.4626 no . 3_656
H11C H24A 3.0933 no . 3_656
H11C H26A 3.3115 no . 4_454
H11C H26B 3.3074 no . 2_646
H11C H26B 2.7646 no . 4_454
H12A C11 3.4248 no . 3_656
H12A C27 3.5668 no . 2_646
H12A H11C 2.5143 no . 3_656
H12A H20 3.5130 no . 2_646
H12A H26B 2.8659 no . 2_646
H12A H27B 2.7225 no . 2_646
H12B C20 3.0821 no . 2_646
H12B C27 3.4546 no . 2_646
H12B H20 2.5891 no . 2_646
H12B H26B 3.0565 no . 2_646
H12B H27B 2.5343 no . 2_646
H12C H27B 3.2092 no . 2_646
H13 O2 3.5457 no . .
H13 H39A 3.0798 no . .
H14A C7 3.4794 no . 3_657
H14A C40 3.2290 no . 4_555
H14A C42 3.4712 no . .
H14A H7 2.5868 no . 3_657
H14A H40A 2.3480 no . 4_555
H14A H40B 3.3265 no . 4_555
H14B C7 3.2160 no . 3_657
H14B C29 3.3751 no . 3_657
H14B H7 2.6213 no . 3_657
H14B H18 3.3353 no . 4_455
H14B H19 3.0829 no . 4_455
H14B H29 2.4495 no . 3_657
H14B H40A 3.0041 no . 4_555
H14C O2 2.8898 no . .
H14C C18 3.4800 no . 4_455
H14C C40 3.5111 no . 4_555
H14C C42 2.4773 no . .
H14C H18 2.7702 no . 4_455
H14C H19 3.0992 no . 4_455
H14C H40A 2.9000 no . 4_555
H14C H40B 3.1992 no . 4_555
H15A C36 3.1961 no . 1_455
H15A H18 3.5995 no . 4_455
H15A H23A 2.9822 no . 4_455
H15A H29 2.9191 no . 3_657
H15A H35 3.3286 no . 1_455
H15A H36 2.5001 no . 1_455
H15A H40B 3.4999 no . .
H15A H41A 3.4182 no . .
H15B C39 3.2878 no . .
H15B C40 3.0911 no . .
H15B C42 3.2912 no . 4_454
H15B C43 2.7410 no . 4_454
H15B H36 3.0651 no . 1_455
H15B H39A 2.6807 no . .
H15B H40B 2.3327 no . .
H15B H41A 3.1438 no . .
H15C O1 3.5326 no . .
H15C O2 3.1047 no . .
H15C C39 3.2343 no . .
H15C C40 3.2590 no . .
H15C C41 3.2199 no . .
H15C H18 3.2279 no . 4_455
H15C H23A 2.7462 no . 4_455
H15C H39A 2.5042 no . .
H15C H40B 2.8951 no . .
H15C H41A 2.6379 no . .
H18 O2 3.4459 no . 4_554
H18 C14 3.4753 no . 4_554
H18 C42 3.4495 no . 4_554
H18 H14B 3.3353 no . 4_554
H18 H14C 2.7702 no . 4_554
H18 H15A 3.5995 no . 4_554
H18 H15C 3.2279 no . 4_554
H18 H29 3.5569 no . 2_656
H19 C14 3.5055 no . 4_554
H19 C40 3.2112 no . 1_655
H19 C41 2.9416 no . 1_655
H19 H6 2.9844 no . 2_656
H19 H14B 3.0829 no . 4_554
H19 H14C 3.0992 no . 4_554
H19 H29 3.2361 no . 2_656
H19 H40A 3.1045 no . 1_655
H19 H40B 3.0369 no . 1_655
H19 H41A 2.8399 no . 1_655
H19 H41B 2.4501 no . 1_655
H20 C11 3.4730 no . 2_656
H20 C12 3.3962 no . 2_656
H20 C23 3.4367 no . 4_555
H20 H6 3.3794 no . 2_656
H20 H11B 2.6472 no . 2_656
H20 H12A 3.5130 no . 2_656
H20 H12B 2.5891 no . 2_656
H20 H23B 3.2599 no . 4_555
H20 H23C 2.7383 no . 4_555
H20 H41A 3.5063 no . 1_655
H20 H41B 3.1932 no . 1_655
H22 H26C 3.3400 no . 4_454
H23A C15 3.3007 no . 4_554
H23A C41 3.2861 no . 4_554
H23A H15A 2.9822 no . 4_554
H23A H15C 2.7462 no . 4_554
H23A H30 3.2712 no . 2_656
H23A H36 3.5812 no . 4_454
H23A H41A 2.3704 no . 4_554
H23B C26 3.5514 no . 4_454
H23B C37 3.5947 no . 4_454
H23B H20 3.2599 no . 4_454
H23B H26C 2.6739 no . 4_454
H23B H30 2.7066 no . 2_656
H23B H37 3.0623 no . 4_454
H23B H41A 3.3196 no . 4_554
H23C O1 3.4665 no . 4_554
H23C C11 3.4680 no . 3_656
H23C C20 3.4077 no . 4_454
H23C C41 2.9943 no . 4_554
H23C H11B 2.7322 no . 3_656
H23C H11C 3.4626 no . 3_656
H23C H20 2.7383 no . 4_454
H23C H26B 3.4213 no . 4_454
H23C H26C 3.1910 no . 4_454
H23C H41A 2.3093 no . 4_554
H23C H41B 3.0168 no . 4_554
H24A O1 3.4125 no . 4_554
H24A C11 3.3313 no . 3_656
H24A H11A 3.1291 no . 3_656
H24A H11B 3.2096 no . 3_656
H24A H11C 3.0933 no . 3_656
H24C O1 3.5770 no . 4_554
H24C O2 3.3362 no . 4_554
H24C C45 3.4304 no . 4_554
H26A O2 3.5748 no . .
H26A C2 3.1916 no . 4_555
H26A C10 3.4850 no . 4_555
H26A C11 3.4262 no . 4_555
H26A C42 3.5030 no . .
H26A C43 3.4457 no . .
H26A H2 2.7253 no . 4_555
H26A H10 2.7276 no . 4_555
H26A H11A 3.0185 no . 4_555
H26A H11C 3.3115 no . 4_555
H26B C10 3.5851 no . 4_555
H26B C11 3.3215 no . 4_555
H26B C12 3.3956 no . 2_656
H26B H10 2.9165 no . 4_555
H26B H11A 3.2660 no . 4_555
H26B H11B 3.3586 no . 2_656
H26B H11C 3.3074 no . 2_656
H26B H11C 2.7646 no . 4_555
H26B H12A 2.8659 no . 2_656
H26B H12B 3.0565 no . 2_656
H26B H23C 3.4213 no . 4_555
H26C C2 3.4109 no . 4_555
H26C C3 3.2952 no . 4_555
H26C C23 3.3094 no . 4_555
H26C H2 3.2785 no . 4_555
H26C H3 3.0551 no . 4_555
H26C H10 3.2465 no . 4_555
H26C H22 3.3400 no . 4_555
H26C H23B 2.6739 no . 4_555
H26C H23C 3.1910 no . 4_555
H27A C31 3.2597 no . 2_656
H27A C39 3.1917 no . .
H27A H30 3.5566 no . 2_656
H27A H31 2.8982 no . 2_656
H27A H38B 3.2122 no . .
H27A H39A 2.9216 no . .
H27A H39B 2.7590 no . .
H27B C12 2.9740 no . 2_656
H27B C30 3.5329 no . 2_656
H27B C31 3.2442 no . 2_656
H27B H12A 2.7225 no . 2_656
H27B H12B 2.5343 no . 2_656
H27B H12C 3.2092 no . 2_656
H27B H31 3.3154 no . 2_656
H27C O2 3.2846 no . .
H27C C38 3.4055 no . .
H27C C39 3.4481 no . .
H27C C45 3.3792 no . .
H27C H38B 2.6058 no . .
H27C H39A 3.0815 no . .
H27C H39B 3.4181 no . .
H28 H7 3.4194 no . 3_657
H28 H8 2.8327 no . 3_657
H29 C8 3.5249 no . 3_657
H29 C14 3.3787 no . 3_657
H29 C18 3.4445 no . 2_646
H29 C19 3.2540 no . 2_646
H29 H8 2.6126 no . 3_657
H29 H14B 2.4495 no . 3_657
H29 H15A 2.9191 no . 3_657
H29 H18 3.5569 no . 2_646
H29 H19 3.2361 no . 2_646
H30 C3 3.5470 no . 2_646
H30 C16 3.1569 no . 2_646
H30 C17 3.0542 no . 2_646
H30 C18 3.2449 no . 2_646
H30 C19 3.5338 no . 2_646
H30 C21 3.4732 no . 2_646
H30 C23 3.3271 no . 2_646
H30 C36 3.5683 no . 3_757
H30 C37 3.5143 no . 3_757
H30 H3 2.8645 no . 2_646
H30 H23A 3.2712 no . 2_646
H30 H23B 2.7066 no . 2_646
H30 H27A 3.5566 no . 2_646
H31 Br1 2.9727 no . 3_757
H31 N4 3.4090 no . 3_757
H31 C27 3.5563 no . 2_646
H31 C33 3.5707 no . 3_757
H31 H3 2.8584 no . 2_646
H31 H27A 2.8982 no . 2_646
H31 H27B 3.3154 no . 2_646
H31 H39B 3.3505 no . 2_646
H34 Br1 3.2943 no . 3_757
H34 N3 3.3785 no . 3_757
H34 C28 3.5490 no . 3_757
H34 C38 3.5311 no . 2_646
H34 C39 3.5955 no . 2_646
H34 H38A 2.9039 no . 2_646
H34 H39B 2.8617 no . 2_646
H35 C7 3.0701 no . 1_655
H35 C8 3.0553 no . 1_655
H35 C29 3.5654 no . 3_757
H35 C44 3.1688 no . 4_554
H35 H7 2.9674 no . 1_655
H35 H8 2.9261 no . 1_655
H35 H15A 3.3286 no . 1_655
H35 H38A 2.7001 no . 2_646
H36 C15 3.1945 no . 1_655
H36 C43 3.4671 no . 4_554
H36 C44 3.5450 no . 4_554
H36 H15A 2.5001 no . 1_655
H36 H15B 3.0651 no . 1_655
H36 H23A 3.5812 no . 4_555
H37 H23B 3.0623 no . 4_555
H38A C7 3.5430 no . 2_556
H38A C34 3.2624 no . 2_656
H38A C35 3.1642 no . 2_656
H38A C44 3.2170 no . 3_667
H38A H6 3.4896 no . 2_556
H38A H7 3.2099 no . 2_556
H38A H34 2.9039 no . 2_656
H38A H35 2.7001 no . 2_656
H38B O2 3.2603 no . .
H38B C27 3.3117 no . .
H38B C45 3.1374 no . .
H38B H27A 3.2122 no . .
H38B H27C 2.6058 no . .
H39A O2 3.3129 no . .
H39A C2 3.4926 no . .
H39A C13 3.5619 no . .
H39A C15 2.9639 no . .
H39A C27 3.4396 no . .
H39A H2 3.4499 no . .
H39A H13 3.0798 no . .
H39A H15B 2.6807 no . .
H39A H15C 2.5042 no . .
H39A H27A 2.9216 no . .
H39A H27C 3.0815 no . .
H39B Br1 2.9317 no . 4_454
H39B C3 3.5145 no . .
H39B C27 3.5142 no . .
H39B H2 3.4719 no . .
H39B H3 3.2138 no . .
H39B H27A 2.7590 no . .
H39B H27C 3.4181 no . .
H39B H31 3.3505 no . 2_656
H39B H34 2.8617 no . 2_656
H40A Br1 3.5934 no . 4_454
H40A C6 3.4236 no . 2_556
H40A C7 3.2222 no . 2_556
H40A C14 2.9024 no . 4_454
H40A H6 2.9121 no . 2_556
H40A H7 2.5015 no . 2_556
H40A H14A 2.3480 no . 4_454
H40A H14B 3.0041 no . 4_454
H40A H14C 2.9000 no . 4_454
H40A H19 3.1045 no . 1_455
H40B C15 3.0212 no . .
H40B C42 2.8117 no . 4_454
H40B C43 3.3229 no . 4_454
H40B H2 3.4159 no . .
H40B H14A 3.3265 no . 4_454
H40B H14C 3.1992 no . 4_454
H40B H15A 3.4999 no . .
H40B H15B 2.3327 no . .
H40B H15C 2.8951 no . .
H40B H19 3.0369 no . 1_455
H41A C15 3.2277 no . .
H41A C19 3.5295 no . 1_455
H41A C23 2.7571 no . 4_455
H41A H6 3.2702 no . 2_556
H41A H11B 3.2690 no . 2_556
H41A H15A 3.4182 no . .
H41A H15B 3.1438 no . .
H41A H15C 2.6379 no . .
H41A H19 2.8399 no . 1_455
H41A H20 3.5063 no . 1_455
H41A H23A 2.3704 no . 4_455
H41A H23B 3.3196 no . 4_455
H41A H23C 2.3093 no . 4_455
H41B C6 2.5734 no . 2_556
H41B C7 3.2710 no . 2_556
H41B C11 3.1968 no . 2_556
H41B C19 3.2691 no . 1_455
H41B H6 1.6846 no . 2_556
H41B H7 3.1147 no . 2_556
H41B H11A 3.2217 no . 2_556
H41B H11B 2.4084 no . 2_556
H41B H19 2.4501 no . 1_455
H41B H20 3.1932 no . 1_455
H41B H23C 3.0168 no . 4_455

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 1878024'
loop_
_audit_author_name
_audit_author_address
'Kouki Matsubara'
;Fukuoka University
Japan
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C45 H50 N5 Ni'
_chemical_formula_moiety         'C45 H50 N5 Ni'
_chemical_formula_weight         719.59
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.185(10)
_cell_length_b                   10.668(7)
_cell_length_c                   25.257(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.686(10)
_cell_angle_gamma                90.0000
_cell_volume                     3809(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7002
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.69
_cell_measurement_temperature    110
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532.00
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.921

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      110
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            58464
_diffrn_reflns_av_R_equivalents  0.4875
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8819
_reflns_number_gt                5987
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1590
_refine_ls_wR_factor_ref         0.4081
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8753
_refine_ls_number_parameters     468
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0521P)²+11.3855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.280
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ni1 Ni 0.66591(6) 0.12620(9) 0.14639(4) 0.0202(3) Uani 1.0 4 d . . .
N1 N 0.8752(5) 0.1314(6) 0.1298(3) 0.0221(13) Uani 1.0 4 d . . .
N2 N 0.8491(4) 0.1942(6) 0.2082(3) 0.0209(13) Uani 1.0 4 d . . .
N3 N 0.6221(5) -0.0093(6) 0.0970(3) 0.0243(14) Uani 1.0 4 d . . .
N4 N 0.6020(4) 0.0167(6) 0.1952(3) 0.0217(13) Uani 1.0 4 d . . .
N5 N 0.5915(5) 0.2730(7) 0.1188(3) 0.0271(15) Uani 1.0 4 d . . .
C1 C 0.8027(5) 0.1529(7) 0.1617(3) 0.0184(14) Uani 1.0 4 d . . .
C2 C 0.9631(5) 0.1602(8) 0.1557(3) 0.0241(16) Uani 1.0 4 d . . .
C3 C 0.9465(5) 0.1996(7) 0.2037(3) 0.0233(16) Uani 1.0 4 d . . .
C4 C 0.8645(6) 0.0824(8) 0.0758(3) 0.0233(15) Uani 1.0 4 d . . .
C5 C 0.8580(6) -0.0478(7) 0.0685(3) 0.0254(16) Uani 1.0 4 d . . .
C6 C 0.8504(6) -0.0902(8) 0.0161(4) 0.0336(19) Uani 1.0 4 d . . .
C7 C 0.8531(6) -0.0082(8) -0.0265(4) 0.0331(19) Uani 1.0 4 d . . .
C8 C 0.8613(6) 0.1181(8) -0.0173(3) 0.0305(18) Uani 1.0 4 d . . .
C9 C 0.8670(6) 0.1666(8) 0.0341(3) 0.0264(17) Uani 1.0 4 d . . .
C10 C 0.8553(6) -0.1372(7) 0.1152(4) 0.0303(18) Uani 1.0 4 d . . .
C11 C 0.9551(8) -0.1656(9) 0.1387(4) 0.045(3) Uani 1.0 4 d . . .
C12 C 0.8054(7) -0.2603(9) 0.1001(4) 0.040(3) Uani 1.0 4 d . . .
C13 C 0.8811(6) 0.3073(7) 0.0434(4) 0.0307(18) Uani 1.0 4 d . . .
C14 C 0.9856(7) 0.3426(8) 0.0355(4) 0.0339(19) Uani 1.0 4 d . . .
C15 C 0.8142(8) 0.3863(9) 0.0056(4) 0.045(3) Uani 1.0 4 d . . .
C16 C 0.8043(5) 0.2177(7) 0.2565(3) 0.0213(15) Uani 1.0 4 d . . .
C17 C 0.7600(5) 0.3354(8) 0.2626(3) 0.0253(16) Uani 1.0 4 d . . .
C18 C 0.7155(6) 0.3527(7) 0.3098(3) 0.0267(17) Uani 1.0 4 d . . .
C19 C 0.7169(6) 0.2610(9) 0.3480(4) 0.035(2) Uani 1.0 4 d . . .
C20 C 0.7626(6) 0.1487(8) 0.3418(3) 0.0297(18) Uani 1.0 4 d . . .
C21 C 0.8108(6) 0.1269(8) 0.2964(3) 0.0261(17) Uani 1.0 4 d . . .
C22 C 0.7702(6) 0.4414(8) 0.2233(4) 0.0283(17) Uani 1.0 4 d . . .
C23 C 0.8607(6) 0.5146(9) 0.2399(5) 0.042(3) Uani 1.0 4 d . . .
C24 C 0.6867(6) 0.5316(8) 0.2189(4) 0.037(2) Uani 1.0 4 d . . .
C25 C 0.8674(6) 0.0062(8) 0.2915(4) 0.0294(18) Uani 1.0 4 d . . .
C26 C 0.9289(7) -0.0175(9) 0.3430(4) 0.044(3) Uani 1.0 4 d . . .
C27 C 0.8043(6) -0.1065(8) 0.2772(4) 0.035(2) Uani 1.0 4 d . . .
C28 C 0.6290(6) -0.0075(8) 0.0435(4) 0.0300(18) Uani 1.0 4 d . . .
C29 C 0.5892(6) -0.0988(8) 0.0102(4) 0.0310(18) Uani 1.0 4 d . . .
C30 C 0.5403(7) -0.1979(8) 0.0327(4) 0.035(2) Uani 1.0 4 d . . .
C31 C 0.5345(6) -0.2009(8) 0.0862(3) 0.0298(18) Uani 1.0 4 d . . .
C32 C 0.5760(6) -0.1059(8) 0.1177(3) 0.0249(16) Uani 1.0 4 d . . .
C33 C 0.5711(5) -0.0937(7) 0.1754(3) 0.0208(15) Uani 1.0 4 d . . .
C34 C 0.5338(6) -0.1869(7) 0.2071(3) 0.0258(17) Uani 1.0 4 d . . .
C35 C 0.5269(5) -0.1653(8) 0.2609(3) 0.0251(16) Uani 1.0 4 d . . .
C36 C 0.5576(6) -0.0514(7) 0.2808(3) 0.0260(16) Uani 1.0 4 d . . .
C37 C 0.5948(5) 0.0365(8) 0.2485(3) 0.0245(16) Uani 1.0 4 d . . .
C38 C 0.6250(7) 0.3798(8) 0.0965(4) 0.036(2) Uani 1.0 4 d . . .
C39 C 0.5531(9) 0.4522(10) 0.0711(4) 0.053(3) Uani 1.0 4 d . . .
C40 C 0.4672(8) 0.3887(9) 0.0801(4) 0.044(3) Uani 1.0 4 d . . .
C41 C 0.3696(10) 0.4123(14) 0.0650(4) 0.067(4) Uani 1.0 4 d . . .
C42 C 0.3033(10) 0.3320(15) 0.0813(4) 0.076(5) Uani 1.0 4 d . . .
C43 C 0.3302(8) 0.2236(13) 0.1095(5) 0.064(4) Uani 1.0 4 d . . .
C44 C 0.4241(6) 0.1927(9) 0.1242(4) 0.034(2) Uani 1.0 4 d . . .
C45 C 0.4943(6) 0.2780(9) 0.1088(3) 0.033(2) Uani 1.0 4 d . . .
H2 H 1.0230 0.1529 0.1417 0.0290 Uiso 1.0 4 calc R . .
H3 H 0.9929 0.2269 0.2304 0.0280 Uiso 1.0 4 calc R . .
H6 H 0.8431 -0.1774 0.0094 0.0403 Uiso 1.0 4 calc R . .
H7 H 0.8493 -0.0396 -0.0618 0.0397 Uiso 1.0 4 calc R . .
H8 H 0.8630 0.1737 -0.0466 0.0366 Uiso 1.0 4 calc R . .
H10 H 0.8203 -0.0955 0.1431 0.0363 Uiso 1.0 4 calc R . .
H11A H 0.9870 -0.0872 0.1496 0.0534 Uiso 1.0 4 calc R . .
H11B H 0.9904 -0.2075 0.1120 0.0534 Uiso 1.0 4 calc R . .
H11C H 0.9523 -0.2205 0.1696 0.0534 Uiso 1.0 4 calc R . .
H12A H 0.8468 -0.3125 0.0800 0.0483 Uiso 1.0 4 calc R . .
H12B H 0.7466 -0.2428 0.0781 0.0483 Uiso 1.0 4 calc R . .
H12C H 0.7907 -0.3046 0.1324 0.0483 Uiso 1.0 4 calc R . .
H13 H 0.8682 0.3270 0.0808 0.0369 Uiso 1.0 4 calc R . .
H14A H 0.9981 0.3286 -0.0016 0.0406 Uiso 1.0 4 calc R . .
H14B H 1.0283 0.2904 0.0587 0.0406 Uiso 1.0 4 calc R . .
H14C H 0.9962 0.4311 0.0445 0.0406 Uiso 1.0 4 calc R . .
H15A H 0.7506 0.3498 0.0035 0.0537 Uiso 1.0 4 calc R . .
H15B H 0.8376 0.3870 -0.0299 0.0537 Uiso 1.0 4 calc R . .
H15C H 0.8119 0.4723 0.0191 0.0537 Uiso 1.0 4 calc R . .
H18 H 0.6837 0.4295 0.3153 0.0321 Uiso 1.0 4 calc R . .
H19 H 0.6856 0.2753 0.3793 0.0419 Uiso 1.0 4 calc R . .
H20 H 0.7616 0.0859 0.3684 0.0357 Uiso 1.0 4 calc R . .
H22 H 0.7766 0.4040 0.1875 0.0339 Uiso 1.0 4 calc R . .
H23A H 0.9151 0.4578 0.2410 0.0502 Uiso 1.0 4 calc R . .
H23B H 0.8560 0.5512 0.2752 0.0502 Uiso 1.0 4 calc R . .
H23C H 0.8689 0.5817 0.2142 0.0502 Uiso 1.0 4 calc R . .
H24A H 0.6865 0.5809 0.2516 0.0441 Uiso 1.0 4 calc R . .
H24B H 0.6276 0.4839 0.2136 0.0441 Uiso 1.0 4 calc R . .
H24C H 0.6922 0.5880 0.1887 0.0441 Uiso 1.0 4 calc R . .
H25 H 0.9104 0.0181 0.2625 0.0352 Uiso 1.0 4 calc R . .
H26A H 0.9704 -0.0893 0.3383 0.0525 Uiso 1.0 4 calc R . .
H26B H 0.8883 -0.0353 0.3717 0.0525 Uiso 1.0 4 calc R . .
H26C H 0.9673 0.0569 0.3521 0.0525 Uiso 1.0 4 calc R . .
H27A H 0.7580 -0.1161 0.3036 0.0422 Uiso 1.0 4 calc R . .
H27B H 0.8433 -0.1823 0.2766 0.0422 Uiso 1.0 4 calc R . .
H27C H 0.7712 -0.0936 0.2420 0.0422 Uiso 1.0 4 calc R . .
H28 H 0.6624 0.0592 0.0286 0.0360 Uiso 1.0 4 calc R . .
H29 H 0.5945 -0.0950 -0.0270 0.0372 Uiso 1.0 4 calc R . .
H30 H 0.5117 -0.2620 0.0108 0.0425 Uiso 1.0 4 calc R . .
H31 H 0.5024 -0.2677 0.1020 0.0357 Uiso 1.0 4 calc R . .
H34 H 0.5132 -0.2645 0.1917 0.0310 Uiso 1.0 4 calc R . .
H35 H 0.5020 -0.2269 0.2831 0.0302 Uiso 1.0 4 calc R . .
H36 H 0.5530 -0.0330 0.3173 0.0312 Uiso 1.0 4 calc R . .
H37 H 0.6163 0.1139 0.2637 0.0294 Uiso 1.0 4 calc R . .
H38 H 0.6900 0.4019 0.0982 0.0428 Uiso 1.0 4 calc R . .
H39 H 0.5598 0.5277 0.0518 0.0638 Uiso 1.0 4 calc R . .
H41 H 0.3512 0.4833 0.0439 0.0806 Uiso 1.0 4 calc R . .
H42 H 0.2381 0.3499 0.0733 0.0914 Uiso 1.0 4 calc R . .
H43 H 0.2821 0.1682 0.1192 0.0765 Uiso 1.0 4 calc R . .
H44 H 0.4406 0.1185 0.1435 0.0413 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 N3 1.976(7) yes . .
Ni1 N4 1.971(7) yes . .
Ni1 N5 1.983(7) yes . .
Ni1 C1 1.968(7) yes . .
N1 C1 1.375(10) yes . .
N1 C2 1.395(9) yes . .
N1 C4 1.456(10) yes . .
N2 C1 1.372(9) yes . .
N2 C3 1.397(10) yes . .
N2 C16 1.443(10) yes . .
N3 C28 1.364(11) yes . .
N3 C32 1.349(10) yes . .
N4 C33 1.339(10) yes . .
N4 C37 1.377(10) yes . .
N5 C38 1.374(11) yes . .
N5 C45 1.383(11) yes . .
C2 C3 1.320(11) yes . .
C4 C5 1.403(11) yes . .
C4 C9 1.387(11) yes . .
C5 C6 1.395(12) yes . .
C5 C10 1.519(12) yes . .
C6 C7 1.390(13) yes . .
C7 C8 1.371(12) yes . .
C8 C9 1.394(12) yes . .
C9 C13 1.530(11) yes . .
C10 C11 1.521(13) yes . .
C10 C12 1.525(12) yes . .
C13 C14 1.558(13) yes . .
C13 C15 1.541(13) yes . .
C16 C17 1.419(11) yes . .
C16 C21 1.395(11) yes . .
C17 C18 1.405(12) yes . .
C17 C22 1.519(12) yes . .
C18 C19 1.374(12) yes . .
C19 C20 1.377(12) yes . .
C20 C21 1.402(12) yes . .
C21 C25 1.528(11) yes . .
C22 C23 1.531(12) yes . .
C22 C24 1.523(12) yes . .
C25 C26 1.526(13) yes . .
C25 C27 1.525(12) yes . .
C28 C29 1.377(12) yes . .
C29 C30 1.410(12) yes . .
C30 C31 1.360(12) yes . .
C31 C32 1.390(11) yes . .
C32 C33 1.468(11) yes . .
C33 C34 1.407(11) yes . .
C34 C35 1.390(11) yes . .
C35 C36 1.371(11) yes . .
C36 C37 1.375(11) yes . .
C38 C39 1.393(14) yes . .
C39 C40 1.428(17) yes . .
C40 C41 1.428(17) yes . .
C40 C45 1.421(13) yes . .
C41 C42 1.36(2) yes . .
C42 C43 1.39(2) yes . .
C43 C44 1.393(13) yes . .
C44 C45 1.426(13) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N3 Ni1 N4 79.8(3) yes . . .
N3 Ni1 N5 103.0(3) yes . . .
N3 Ni1 C1 118.9(3) yes . . .
N4 Ni1 N5 115.4(3) yes . . .
N4 Ni1 C1 117.3(3) yes . . .
N5 Ni1 C1 116.3(3) yes . . .
C1 N1 C2 111.8(6) yes . . .
C1 N1 C4 125.6(6) yes . . .
C2 N1 C4 122.6(7) yes . . .
C1 N2 C3 110.5(6) yes . . .
C1 N2 C16 124.6(6) yes . . .
C3 N2 C16 124.7(6) yes . . .
Ni1 N3 C28 124.8(6) yes . . .
Ni1 N3 C32 116.9(5) yes . . .
C28 N3 C32 118.1(7) yes . . .
Ni1 N4 C33 116.2(5) yes . . .
Ni1 N4 C37 126.6(5) yes . . .
C33 N4 C37 116.9(7) yes . . .
Ni1 N5 C38 127.4(6) yes . . .
Ni1 N5 C45 126.1(6) yes . . .
C38 N5 C45 105.4(7) yes . . .
Ni1 C1 N1 129.3(5) yes . . .
Ni1 C1 N2 127.6(6) yes . . .
N1 C1 N2 103.1(6) yes . . .
N1 C2 C3 106.3(7) yes . . .
N2 C3 C2 108.3(7) yes . . .
N1 C4 C5 118.6(7) yes . . .
N1 C4 C9 118.1(7) yes . . .
C5 C4 C9 123.1(7) yes . . .
C4 C5 C6 116.4(7) yes . . .
C4 C5 C10 121.7(7) yes . . .
C6 C5 C10 121.8(7) yes . . .
C5 C6 C7 121.7(8) yes . . .
C6 C7 C8 119.7(8) yes . . .
C7 C8 C9 121.3(8) yes . . .
C4 C9 C8 117.7(8) yes . . .
C4 C9 C13 122.0(7) yes . . .
C8 C9 C13 120.2(7) yes . . .
C5 C10 C11 110.2(7) yes . . .
C5 C10 C12 112.8(7) yes . . .
C11 C10 C12 108.9(7) yes . . .
C9 C13 C14 109.4(7) yes . . .
C9 C13 C15 112.0(7) yes . . .
C14 C13 C15 109.4(7) yes . . .
N2 C16 C17 118.4(7) yes . . .
N2 C16 C21 118.9(7) yes . . .
C17 C16 C21 122.7(7) yes . . .
C16 C17 C18 116.3(7) yes . . .
C16 C17 C22 121.4(7) yes . . .
C18 C17 C22 122.0(7) yes . . .
C17 C18 C19 121.4(8) yes . . .
C18 C19 C20 121.3(8) yes . . .
C19 C20 C21 120.2(8) yes . . .
C16 C21 C20 117.9(7) yes . . .
C16 C21 C25 122.1(7) yes . . .
C20 C21 C25 120.0(7) yes . . .
C17 C22 C23 108.9(7) yes . . .
C17 C22 C24 113.7(7) yes . . .
C23 C22 C24 109.1(7) yes . . .
C21 C25 C26 109.8(7) yes . . .
C21 C25 C27 112.5(7) yes . . .
C26 C25 C27 110.8(7) yes . . .
N3 C28 C29 122.5(8) yes . . .
C28 C29 C30 118.3(8) yes . . .
C29 C30 C31 119.3(8) yes . . .
C30 C31 C32 119.7(8) yes . . .
N3 C32 C31 122.1(7) yes . . .
N3 C32 C33 112.4(7) yes . . .
C31 C32 C33 125.5(7) yes . . .
N4 C33 C32 114.1(7) yes . . .
N4 C33 C34 122.4(7) yes . . .
C32 C33 C34 123.5(7) yes . . .
C33 C34 C35 120.0(7) yes . . .
C34 C35 C36 117.4(7) yes . . .
C35 C36 C37 120.8(7) yes . . .
N4 C37 C36 122.6(7) yes . . .
N5 C38 C39 112.6(9) yes . . .
C38 C39 C40 105.4(9) yes . . .
C39 C40 C41 134.0(10) yes . . .
C39 C40 C45 106.0(9) yes . . .
C41 C40 C45 119.9(10) yes . . .
C40 C41 C42 119.2(12) yes . . .
C41 C42 C43 120.7(12) yes . . .
C42 C43 C44 123.2(11) yes . . .
C43 C44 C45 116.8(9) yes . . .
N5 C45 C40 110.5(8) yes . . .
N5 C45 C44 129.3(8) yes . . .
C40 C45 C44 120.2(9) yes . . .



#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1878026'
loop_
_audit_author_name
_audit_author_address
'Kouki Matsubara'
;Fukuoka University
Japan
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C94 H104 Br2 N8 Ni2 O'
_chemical_formula_moiety         '2(C45 H48 Br N4 Ni), C4 H8 O'
_chemical_formula_weight         1639.03
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.620(3)
_cell_length_b                   16.578(3)
_cell_length_c                   20.317(4)
_cell_angle_alpha                77.400(6)
_cell_angle_beta                 84.597(6)
_cell_angle_gamma                86.947(8)
_cell_volume                     4127.5(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11818
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    110
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1716.00
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  0.801

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      110
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            64945
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_full        27.520
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             19027
_reflns_number_gt                15939
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0998
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         18890
_refine_ls_number_parameters     1018
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0369P)²+2.4181P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Br1 Br 0.79808(2) -0.144595(17) 0.456388(13) 0.02661(7) Uani 1 1 d . . .
Br2 Br 0.81622(2) 0.065580(17) 0.885748(14) 0.02556(7) Uani 1 1 d . . .
Ni1 Ni 0.70293(3) -0.15629(2) 0.568083(16) 0.01850(8) Uani 1 1 d . . .
Ni2 Ni 0.69961(2) 0.15995(2) 0.936592(16) 0.01798(8) Uani 1 1 d . . .
O1 O 1.01172(16) 0.49504(13) 0.73777(11) 0.0367(5) Uani 1 1 d . . .
N1 N 0.81341(16) -0.31429(13) 0.63985(11) 0.0207(5) Uani 1 1 d . . .
N2 N 0.67390(16) -0.34051(13) 0.59783(11) 0.0206(5) Uani 1 1 d . . .
N3 N 0.72268(16) -0.08006(13) 0.62697(10) 0.0189(4) Uani 1 1 d . . .
N4 N 0.55711(16) -0.10930(12) 0.57467(10) 0.0180(4) Uani 1 1 d . . .
N5 N 0.81940(16) 0.30955(13) 0.84853(10) 0.0195(4) Uani 1 1 d . . .
N6 N 0.69703(16) 0.34430(13) 0.91777(11) 0.0198(4) Uani 1 1 d . . .
N7 N 0.54708(16) 0.13599(13) 0.93973(10) 0.0184(4) Uani 1 1 d . . .
N8 N 0.66989(17) 0.12339(13) 1.03475(11) 0.0202(4) Uani 1 1 d . . .
C1 C 0.73050(19) -0.27572(15) 0.60563(12) 0.0185(5) Uani 1 1 d . . .
C2 C 0.8084(2) -0.40001(16) 0.65256(15) 0.0276(6) Uani 1 1 d . . .
H2 H 0.8574 -0.4393 0.6755 0.033 Uiso 1 1 calc R . .
C3 C 0.7208(2) -0.41607(17) 0.62602(15) 0.0287(6) Uani 1 1 d . . .
H3 H 0.6956 -0.4692 0.6264 0.034 Uiso 1 1 calc R . .
C4 C 0.90107(19) -0.27597(15) 0.66067(13) 0.0193(5) Uani 1 1 d . . .
C5 C 0.8909(2) -0.25717(16) 0.72507(14) 0.0235(6) Uani 1 1 d . . .
C6 C 0.9797(2) -0.22556(18) 0.74531(14) 0.0287(6) Uani 1 1 d . . .
H6 H 0.9753 -0.2110 0.7882 0.034 Uiso 1 1 calc R . .
C7 C 1.0738(2) -0.21494(18) 0.70452(15) 0.0298(6) Uani 1 1 d . . .
H7 H 1.1335 -0.1941 0.7198 0.036 Uiso 1 1 calc R . .
C8 C 1.0815(2) -0.23460(17) 0.64139(14) 0.0266(6) Uani 1 1 d . . .
H8 H 1.1467 -0.2270 0.6137 0.032 Uiso 1 1 calc R . .
C9 C 0.9952(2) -0.26541(16) 0.61782(13) 0.0218(5) Uani 1 1 d . . .
C10 C 0.7910(2) -0.27519(18) 0.77311(15) 0.0313(7) Uani 1 1 d . . .
H10 H 0.7301 -0.2762 0.7452 0.038 Uiso 1 1 calc R . .
C11 C 0.7638(3) -0.2104(2) 0.81553(17) 0.0457(9) Uani 1 1 d . . .
H11A H 0.8189 -0.2122 0.8468 0.055 Uiso 1 1 calc R . .
H11B H 0.6947 -0.2221 0.8414 0.055 Uiso 1 1 calc R . .
H11C H 0.7604 -0.1554 0.7857 0.055 Uiso 1 1 calc R . .
C12 C 0.8020(3) -0.3601(2) 0.8197(2) 0.0604(12) Uani 1 1 d . . .
H12A H 0.8629 -0.3614 0.8465 0.072 Uiso 1 1 calc R . .
H12B H 0.8131 -0.4024 0.7925 0.072 Uiso 1 1 calc R . .
H12C H 0.7369 -0.3712 0.8501 0.072 Uiso 1 1 calc R . .
C13 C 1.0051(2) -0.28944(18) 0.54936(14) 0.0277(6) Uani 1 1 d . . .
H13 H 0.9317 -0.2903 0.5348 0.033 Uiso 1 1 calc R . .
C14 C 1.0686(2) -0.2274(2) 0.49521(15) 0.0365(7) Uani 1 1 d . . .
H14A H 1.0623 -0.2393 0.4506 0.044 Uiso 1 1 calc R . .
H14B H 1.1437 -0.2319 0.5046 0.044 Uiso 1 1 calc R . .
H14C H 1.0407 -0.1712 0.4957 0.044 Uiso 1 1 calc R . .
C15 C 1.0561(3) -0.3765(2) 0.55506(17) 0.0413(8) Uani 1 1 d . . .
H15A H 1.0143 -0.4159 0.5895 0.050 Uiso 1 1 calc R . .
H15B H 1.1290 -0.3768 0.5680 0.050 Uiso 1 1 calc R . .
H15C H 1.0576 -0.3925 0.5113 0.050 Uiso 1 1 calc R . .
C16 C 0.5753(2) -0.33629(15) 0.56612(13) 0.0216(5) Uani 1 1 d . . .
C17 C 0.5796(2) -0.34962(16) 0.50028(14) 0.0244(6) Uani 1 1 d . . .
C18 C 0.4828(2) -0.35455(18) 0.47355(15) 0.0317(7) Uani 1 1 d . . .
H18 H 0.4826 -0.3650 0.4294 0.038 Uiso 1 1 calc R . .
C19 C 0.3872(2) -0.34440(18) 0.51053(15) 0.0327(7) Uani 1 1 d . . .
H19 H 0.3221 -0.3478 0.4915 0.039 Uiso 1 1 calc R . .
C20 C 0.3854(2) -0.32944(17) 0.57489(15) 0.0283(6) Uani 1 1 d . . .
H20 H 0.3190 -0.3215 0.5992 0.034 Uiso 1 1 calc R . .
C21 C 0.4800(2) -0.32577(16) 0.60486(13) 0.0226(6) Uani 1 1 d . . .
C22 C 0.6843(2) -0.35853(18) 0.45859(15) 0.0330(7) Uani 1 1 d . . .
H22 H 0.7416 -0.3368 0.4801 0.040 Uiso 1 1 calc R . .
C23 C 0.6833(3) -0.3093(2) 0.38575(15) 0.0414(8) Uani 1 1 d . . .
H23A H 0.6621 -0.2516 0.3858 0.050 Uiso 1 1 calc R . .
H23B H 0.6326 -0.3330 0.3622 0.050 Uiso 1 1 calc R . .
H23C H 0.7547 -0.3116 0.3625 0.050 Uiso 1 1 calc R . .
C24 C 0.7115(3) -0.4500(2) 0.45915(19) 0.0553(10) Uani 1 1 d . . .
H24A H 0.6560 -0.4728 0.4386 0.066 Uiso 1 1 calc R . .
H24B H 0.7156 -0.4807 0.5059 0.066 Uiso 1 1 calc R . .
H24C H 0.7803 -0.4549 0.4333 0.066 Uiso 1 1 calc R . .
C25 C 0.4782(2) -0.31510(18) 0.67705(13) 0.0269(6) Uani 1 1 d . . .
H25 H 0.5430 -0.2846 0.6806 0.032 Uiso 1 1 calc R . .
C26 C 0.4848(3) -0.3998(2) 0.72538(15) 0.0420(8) Uani 1 1 d . . .
H26A H 0.5509 -0.4293 0.7137 0.050 Uiso 1 1 calc R . .
H26B H 0.4237 -0.4320 0.7214 0.050 Uiso 1 1 calc R . .
H26C H 0.4840 -0.3924 0.7720 0.050 Uiso 1 1 calc R . .
C27 C 0.3809(2) -0.26573(18) 0.69928(15) 0.0325(7) Uani 1 1 d . . .
H27A H 0.3174 -0.2988 0.7041 0.039 Uiso 1 1 calc R . .
H27B H 0.3716 -0.2146 0.6652 0.039 Uiso 1 1 calc R . .
H27C H 0.3912 -0.2521 0.7428 0.039 Uiso 1 1 calc R . .
C28 C 0.8163(2) -0.05113(15) 0.64186(13) 0.0193(5) Uani 1 1 d . . .
C29 C 0.9096(2) -0.05948(16) 0.59972(14) 0.0241(6) Uani 1 1 d . . .
H29 H 0.9094 -0.0900 0.5652 0.029 Uiso 1 1 calc R . .
C30 C 1.0010(2) -0.02318(17) 0.60884(14) 0.0276(6) Uani 1 1 d . . .
H30 H 1.0632 -0.0271 0.5793 0.033 Uiso 1 1 calc R . .
C31 C 1.0038(2) 0.01946(17) 0.66101(14) 0.0269(6) Uani 1 1 d . . .
H31 H 1.0677 0.0439 0.6669 0.032 Uiso 1 1 calc R . .
C32 C 0.9143(2) 0.02595(16) 0.70353(14) 0.0257(6) Uani 1 1 d . . .
H32 H 0.9172 0.0532 0.7399 0.031 Uiso 1 1 calc R . .
C33 C 0.8183(2) -0.00722(16) 0.69398(13) 0.0217(5) Uani 1 1 d . . .
C34 C 0.7208(2) 0.00609(16) 0.73228(13) 0.0223(5) Uani 1 1 d . . .
H34 H 0.7204 0.0300 0.7708 0.027 Uiso 1 1 calc R . .
C35 C 0.6284(2) -0.01607(16) 0.71274(13) 0.0220(5) Uani 1 1 d . . .
H35 H 0.5623 -0.0045 0.7360 0.026 Uiso 1 1 calc R . .
C36 C 0.6301(2) -0.05629(15) 0.65807(12) 0.0187(5) Uani 1 1 d . . .
C37 C 0.5370(2) -0.06958(15) 0.62635(12) 0.0200(5) Uani 1 1 d . . .
C38 C 0.4342(2) -0.03695(16) 0.64260(13) 0.0217(5) Uani 1 1 d . . .
H38 H 0.4222 -0.0109 0.6800 0.026 Uiso 1 1 calc R . .
C39 C 0.3530(2) -0.04279(16) 0.60487(13) 0.0238(6) Uani 1 1 d . . .
H39 H 0.2838 -0.0218 0.6163 0.029 Uiso 1 1 calc R . .
C40 C 0.3719(2) -0.08035(15) 0.54843(13) 0.0215(5) Uani 1 1 d . . .
C41 C 0.2935(2) -0.08336(17) 0.50434(14) 0.0253(6) Uani 1 1 d . . .
H41 H 0.2236 -0.0619 0.5134 0.030 Uiso 1 1 calc R . .
C42 C 0.3166(2) -0.11693(17) 0.44849(14) 0.0265(6) Uani 1 1 d . . .
H42 H 0.2628 -0.1194 0.4194 0.032 Uiso 1 1 calc R . .
C43 C 0.4199(2) -0.14765(17) 0.43442(14) 0.0269(6) Uani 1 1 d . . .
H43 H 0.4357 -0.1703 0.3954 0.032 Uiso 1 1 calc R . .
C44 C 0.4984(2) -0.14551(16) 0.47609(13) 0.0229(6) Uani 1 1 d . . .
H44 H 0.5683 -0.1662 0.4658 0.027 Uiso 1 1 calc R . .
C45 C 0.47544(19) -0.11252(15) 0.53420(13) 0.0194(5) Uani 1 1 d . . .
C46 C 0.74561(19) 0.27575(16) 0.89928(12) 0.0188(5) Uani 1 1 d . . .
C47 C 0.8160(2) 0.39532(16) 0.83596(13) 0.0227(6) Uani 1 1 d . . .
H47 H 0.8598 0.4314 0.8030 0.027 Uiso 1 1 calc R . .
C48 C 0.7389(2) 0.41729(16) 0.87938(14) 0.0247(6) Uani 1 1 d . . .
H48 H 0.7172 0.4720 0.8831 0.030 Uiso 1 1 calc R . .
C49 C 0.9020(2) 0.26682(16) 0.81309(13) 0.0220(5) Uani 1 1 d . . .
C50 C 0.9941(2) 0.23797(17) 0.84584(14) 0.0264(6) Uani 1 1 d . . .
C51 C 1.0761(2) 0.20567(18) 0.80753(17) 0.0342(7) Uani 1 1 d . . .
H51 H 1.1403 0.1862 0.8276 0.041 Uiso 1 1 calc R . .
C52 C 1.0673(2) 0.20094(19) 0.74124(17) 0.0372(7) Uani 1 1 d . . .
H52 H 1.1246 0.1783 0.7165 0.045 Uiso 1 1 calc R . .
C53 C 0.9754(2) 0.22909(18) 0.71122(15) 0.0319(7) Uani 1 1 d . . .
H53 H 0.9697 0.2254 0.6657 0.038 Uiso 1 1 calc R . .
C54 C 0.8903(2) 0.26290(16) 0.74634(14) 0.0246(6) Uani 1 1 d . . .
C55 C 1.0054(2) 0.24390(19) 0.91804(15) 0.0323(7) Uani 1 1 d . . .
H55 H 0.9332 0.2373 0.9431 0.039 Uiso 1 1 calc R . .
C56 C 1.0441(3) 0.3291(2) 0.92113(17) 0.0433(8) Uani 1 1 d . . .
H56A H 0.9940 0.3722 0.9003 0.052 Uiso 1 1 calc R . .
H56B H 1.1147 0.3375 0.8966 0.052 Uiso 1 1 calc R . .
H56C H 1.0483 0.3320 0.9685 0.052 Uiso 1 1 calc R . .
C57 C 1.0792(2) 0.1763(2) 0.95422(18) 0.0482(9) Uani 1 1 d . . .
H57A H 1.1522 0.1846 0.9335 0.058 Uiso 1 1 calc R . .
H57B H 1.0560 0.1221 0.9503 0.058 Uiso 1 1 calc R . .
H57C H 1.0767 0.1787 1.0021 0.058 Uiso 1 1 calc R . .
C58 C 0.7917(2) 0.29546(18) 0.71120(14) 0.0297(6) Uani 1 1 d . . .
H58 H 0.7369 0.3108 0.7456 0.036 Uiso 1 1 calc R . .
C59 C 0.8157(3) 0.3734(2) 0.65633(18) 0.0491(9) Uani 1 1 d . . .
H59A H 0.8705 0.3600 0.6225 0.059 Uiso 1 1 calc R . .
H59B H 0.8413 0.4160 0.6770 0.059 Uiso 1 1 calc R . .
H59C H 0.7506 0.3939 0.6344 0.059 Uiso 1 1 calc R . .
C60 C 0.7450(3) 0.23062(19) 0.67987(16) 0.0354(7) Uani 1 1 d . . .
H60A H 0.7304 0.1807 0.7149 0.043 Uiso 1 1 calc R . .
H60B H 0.7961 0.2168 0.6442 0.043 Uiso 1 1 calc R . .
H60C H 0.6786 0.2528 0.6604 0.043 Uiso 1 1 calc R . .
C61 C 0.6262(2) 0.34274(16) 0.97852(13) 0.0221(5) Uani 1 1 d . . .
C62 C 0.5162(2) 0.33947(16) 0.97507(14) 0.0247(6) Uani 1 1 d . . .
C63 C 0.4523(2) 0.33796(19) 1.03523(16) 0.0343(7) Uani 1 1 d . . .
H63 H 0.3773 0.3349 1.0354 0.041 Uiso 1 1 calc R . .
C64 C 0.4958(3) 0.3409(2) 1.09420(16) 0.0405(8) Uani 1 1 d . . .
H64 H 0.4508 0.3383 1.1348 0.049 Uiso 1 1 calc R . .
C65 C 0.6039(3) 0.3475(2) 1.09498(16) 0.0370(7) Uani 1 1 d . . .
H65 H 0.6322 0.3511 1.1359 0.044 Uiso 1 1 calc R . .
C66 C 0.6726(2) 0.34907(17) 1.03713(14) 0.0264(6) Uani 1 1 d . . .
C67 C 0.4691(2) 0.34094(17) 0.90875(14) 0.0271(6) Uani 1 1 d . . .
H67 H 0.5172 0.3064 0.8831 0.033 Uiso 1 1 calc R . .
C68 C 0.4650(3) 0.4291(2) 0.86564(18) 0.0438(8) Uani 1 1 d . . .
H68A H 0.5371 0.4502 0.8561 0.053 Uiso 1 1 calc R . .
H68B H 0.4202 0.4648 0.8903 0.053 Uiso 1 1 calc R . .
H68C H 0.4350 0.4287 0.8229 0.053 Uiso 1 1 calc R . .
C69 C 0.3582(2) 0.30577(19) 0.91795(17) 0.0353(7) Uani 1 1 d . . .
H69A H 0.3074 0.3428 0.9375 0.042 Uiso 1 1 calc R . .
H69B H 0.3591 0.2511 0.9484 0.042 Uiso 1 1 calc R . .
H69C H 0.3367 0.3008 0.8739 0.042 Uiso 1 1 calc R . .
C70 C 0.7910(2) 0.36226(18) 1.03782(15) 0.0309(6) Uani 1 1 d . . .
H70 H 0.8291 0.3451 0.9974 0.037 Uiso 1 1 calc R . .
C71 C 0.8104(3) 0.4541(2) 1.03209(18) 0.0456(8) Uani 1 1 d . . .
H71A H 0.7769 0.4716 1.0725 0.055 Uiso 1 1 calc R . .
H71B H 0.7795 0.4868 0.9918 0.055 Uiso 1 1 calc R . .
H71C H 0.8871 0.4626 1.0284 0.055 Uiso 1 1 calc R . .
C72 C 0.8390(3) 0.3119(2) 1.10092(17) 0.0418(8) Uani 1 1 d . . .
H72A H 0.8251 0.2533 1.1056 0.050 Uiso 1 1 calc R . .
H72B H 0.8067 0.3308 1.1409 0.050 Uiso 1 1 calc R . .
H72C H 0.9161 0.3194 1.0967 0.050 Uiso 1 1 calc R . .
C73 C 0.4894(2) 0.13082(16) 0.88629(13) 0.0223(5) Uani 1 1 d . . .
C74 C 0.5352(2) 0.15908(18) 0.81986(14) 0.0276(6) Uani 1 1 d . . .
H74 H 0.6047 0.1804 0.8125 0.033 Uiso 1 1 calc R . .
C75 C 0.4796(2) 0.15583(19) 0.76593(15) 0.0333(7) Uani 1 1 d . . .
H75 H 0.5105 0.1762 0.7213 0.040 Uiso 1 1 calc R . .
C76 C 0.3775(2) 0.12287(19) 0.77546(16) 0.0341(7) Uani 1 1 d . . .
H76 H 0.3401 0.1205 0.7375 0.041 Uiso 1 1 calc R . .
C77 C 0.3324(2) 0.09429(17) 0.83981(16) 0.0301(6) Uani 1 1 d . . .
H77 H 0.2639 0.0712 0.8462 0.036 Uiso 1 1 calc R . .
C78 C 0.3858(2) 0.09868(16) 0.89642(14) 0.0239(6) Uani 1 1 d . . .
C79 C 0.3401(2) 0.07355(16) 0.96419(15) 0.0269(6) Uani 1 1 d . . .
H79 H 0.2719 0.0499 0.9729 0.032 Uiso 1 1 calc R . .
C80 C 0.3939(2) 0.08339(16) 1.01597(15) 0.0257(6) Uani 1 1 d . . .
H80 H 0.3621 0.0694 1.0611 0.031 Uiso 1 1 calc R . .
C81 C 0.4979(2) 0.11461(15) 1.00306(13) 0.0213(5) Uani 1 1 d . . .
C82 C 0.5654(2) 0.11761(16) 1.05591(13) 0.0216(5) Uani 1 1 d . . .
C83 C 0.5268(2) 0.11407(17) 1.12411(13) 0.0260(6) Uani 1 1 d . . .
H83 H 0.4525 0.1129 1.1369 0.031 Uiso 1 1 calc R . .
C84 C 0.5970(2) 0.11235(17) 1.17110(14) 0.0299(6) Uani 1 1 d . . .
H84 H 0.5719 0.1150 1.2162 0.036 Uiso 1 1 calc R . .
C85 C 0.7075(2) 0.10658(17) 1.15284(13) 0.0260(6) Uani 1 1 d . . .
C86 C 0.7849(3) 0.09043(18) 1.20022(14) 0.0339(7) Uani 1 1 d . . .
H86 H 0.7638 0.0886 1.2466 0.041 Uiso 1 1 calc R . .
C87 C 0.8892(3) 0.07748(19) 1.18050(15) 0.0354(7) Uani 1 1 d . . .
H87 H 0.9401 0.0662 1.2132 0.042 Uiso 1 1 calc R . .
C88 C 0.9223(2) 0.08062(19) 1.11198(15) 0.0331(7) Uani 1 1 d . . .
H88 H 0.9951 0.0699 1.0989 0.040 Uiso 1 1 calc R . .
C89 C 0.8505(2) 0.09895(17) 1.06388(14) 0.0270(6) Uani 1 1 d . . .
H89 H 0.8738 0.1033 1.0174 0.032 Uiso 1 1 calc R . .
C90 C 0.7421(2) 0.11130(16) 1.08361(13) 0.0224(5) Uani 1 1 d . . .
C91 C 1.0659(3) 0.5471(2) 0.7703(2) 0.0454(9) Uani 1 1 d . . .
C92 C 1.0874(3) 0.4375(2) 0.71516(19) 0.0394(8) Uani 1 1 d . . .
C93 C 1.1946(8) 0.4576(8) 0.7316(6) 0.038(3) Uiso 0.50 1 d P . .
C94 C 1.1796(9) 0.5242(8) 0.7649(7) 0.053(3) Uiso 0.50 1 d P . .
C95 C 1.1901(13) 0.4386(12) 0.7480(10) 0.030(4) Uiso 0.25 1 d P . .
C96 C 1.1968(10) 0.4859(9) 0.7092(7) 0.027(3) Uiso 0.25 1 d P . .
C97 C 1.1812(9) 0.5443(8) 0.7411(7) 0.016(2) Uiso 0.25 1 d P . .
C98 C 1.1788(11) 0.5048(10) 0.7877(8) 0.030(4) Uiso 0.25 1 d P . .
H1 H 1.084(3) 0.444(2) 0.666(2) 0.062(12) Uiso 1 1 d . . .
H4 H 1.069(3) 0.383(3) 0.738(2) 0.065(12) Uiso 1 1 d . . .
H5 H 1.040(3) 0.603(3) 0.755(2) 0.067(12) Uiso 1 1 d . . .
H9 H 1.044(3) 0.534(2) 0.818(2) 0.063(12) Uiso 1 1 d . . .
H16 H 1.251(4) 0.439(3) 0.711(2) 0.090(16) Uiso 1 1 d . . .
H17 H 1.196(5) 0.422(4) 0.788(4) 0.15(3) Uiso 1 1 d . . .
H21 H 1.227(3) 0.557(3) 0.778(2) 0.068(12) Uiso 1 1 d . . .
H28 H 1.194(4) 0.565(4) 0.706(3) 0.13(2) Uiso 1 1 d . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 2.4390(6) . ?
Br2 Ni2 2.4195(5) . ?
Ni1 N3 1.959(2) . ?
Ni1 N4 1.964(2) . ?
Ni1 C1 1.985(3) . ?
Ni2 N8 1.960(2) . ?
Ni2 N7 1.978(2) . ?
Ni2 C46 1.999(3) . ?
O1 C91 1.430(4) . ?
O1 C92 1.431(4) . ?
N1 C1 1.363(3) . ?
N1 C2 1.392(3) . ?
N1 C4 1.444(3) . ?
N2 C1 1.366(3) . ?
N2 C3 1.385(3) . ?
N2 C16 1.446(3) . ?
N3 C36 1.356(3) . ?
N3 C28 1.381(3) . ?
N4 C37 1.354(3) . ?
N4 C45 1.388(3) . ?
N5 C46 1.366(3) . ?
N5 C47 1.388(3) . ?
N5 C49 1.452(3) . ?
N6 C46 1.370(3) . ?
N6 C48 1.389(3) . ?
N6 C61 1.451(3) . ?
N7 C81 1.356(3) . ?
N7 C73 1.383(3) . ?
N8 C82 1.350(3) . ?
N8 C90 1.386(3) . ?
C2 C3 1.338(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.400(3) . ?
C4 C5 1.403(4) . ?
C5 C6 1.394(4) . ?
C5 C10 1.521(4) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.521(4) . ?
C10 C12 1.523(4) . ?
C10 C11 1.523(4) . ?
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 . ?
C13 C14 1.530(4) . ?
C13 C15 1.534(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.398(4) . ?
C16 C21 1.399(4) . ?
C17 C18 1.397(4) . ?
C17 C22 1.519(4) . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.513(4) . ?
C22 C23 1.527(4) . ?
C22 C24 1.534(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 C27 1.527(4) . ?
C25 C26 1.531(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.409(4) . ?
C28 C33 1.413(4) . ?
C29 C30 1.374(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.426(4) . ?
C34 C35 1.360(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.413(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.442(3) . ?
C37 C38 1.416(4) . ?
C38 C39 1.356(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.416(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.405(4) . ?
C40 C45 1.413(3) . ?
C41 C42 1.371(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.401(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.406(3) . ?
C44 H44 0.9500 . ?
C47 C48 1.341(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.394(4) . ?
C49 C50 1.403(4) . ?
C50 C51 1.391(4) . ?
C50 C55 1.512(4) . ?
C51 C52 1.381(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(4) . ?
C53 H53 0.9500 . ?
C54 C58 1.509(4) . ?
C55 C57 1.523(4) . ?
C55 C56 1.535(4) . ?
C55 H55 1.0000 . ?
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 C60 1.531(4) . ?
C58 C59 1.534(4) . ?
C58 H58 1.0000 . ?
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 1.400(4) . ?
C61 C66 1.402(4) . ?
C62 C63 1.396(4) . ?
C62 C67 1.518(4) . ?
C63 C64 1.375(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(4) . ?
C65 H65 0.9500 . ?
C66 C70 1.523(4) . ?
C67 C69 1.525(4) . ?
C67 C68 1.533(4) . ?
C67 H67 1.0000 . ?
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 C72 1.527(4) . ?
C70 C71 1.532(4) . ?
C70 H70 1.0000 . ?
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 1.407(4) . ?
C73 C78 1.417(4) . ?
C74 C75 1.367(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.407(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.370(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.404(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.424(4) . ?
C79 C80 1.347(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.417(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.442(4) . ?
C82 C83 1.414(3) . ?
C83 C84 1.357(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.413(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.410(4) . ?
C85 C90 1.420(4) . ?
C86 C87 1.360(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.406(4) . ?
C87 H87 0.9500 . ?
C88 C89 1.370(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.406(4) . ?
C89 H89 0.9500 . ?
C91 C94 1.465(11) . ?
C91 C97 1.521(13) . ?
C91 C98 1.591(15) . ?
C91 H5 0.96(4) . ?
C91 H9 0.97(4) . ?
C92 C93 1.494(10) . ?
C92 C95 1.515(18) . ?
C92 C96 1.615(14) . ?
C92 H1 0.99(4) . ?
C92 H4 0.95(4) . ?
C93 C96 0.577(15) . ?
C93 C94 1.412(15) . ?
C93 C97 1.492(16) . ?
C93 C98 1.511(18) . ?
C93 H16 0.86(5) . ?
C93 H17 1.17(7) . ?
C94 C98 0.503(19) . ?
C94 C97 0.524(16) . ?
C94 C96 1.408(17) . ?
C94 C95 1.53(2) . ?
C94 H21 0.92(4) . ?
C94 H28 1.23(6) . ?
C95 C96 0.98(3) . ?
C95 C98 1.49(2) . ?
C95 C97 1.73(2) . ?
C95 H16 1.01(5) . ?
C95 H17 0.80(6) . ?
C96 C97 1.276(18) . ?
C96 C98 1.68(2) . ?
C96 H16 1.01(5) . ?
C96 H28 1.30(6) . ?
C97 C98 1.03(2) . ?
C97 H21 1.05(4) . ?
C97 H28 0.72(6) . ?
C98 H17 1.39(6) . ?
C98 H21 1.06(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 N4 80.90(9) . . ?
N3 Ni1 C1 116.81(10) . . ?
N4 Ni1 C1 119.64(9) . . ?
N3 Ni1 Br1 122.68(6) . . ?
N4 Ni1 Br1 118.74(6) . . ?
C1 Ni1 Br1 99.46(7) . . ?
N8 Ni2 N7 80.87(9) . . ?
N8 Ni2 C46 118.66(10) . . ?
N7 Ni2 C46 118.78(9) . . ?
N8 Ni2 Br2 113.77(6) . . ?
N7 Ni2 Br2 113.18(6) . . ?
C46 Ni2 Br2 109.30(7) . . ?
C91 O1 C92 108.8(2) . . ?
C1 N1 C2 112.1(2) . . ?
C1 N1 C4 127.3(2) . . ?
C2 N1 C4 120.5(2) . . ?
C1 N2 C3 111.9(2) . . ?
C1 N2 C16 127.2(2) . . ?
C3 N2 C16 120.8(2) . . ?
C36 N3 C28 117.9(2) . . ?
C36 N3 Ni1 113.27(16) . . ?
C28 N3 Ni1 128.83(17) . . ?
C37 N4 C45 118.1(2) . . ?
C37 N4 Ni1 113.45(17) . . ?
C45 N4 Ni1 128.46(17) . . ?
C46 N5 C47 112.3(2) . . ?
C46 N5 C49 127.9(2) . . ?
C47 N5 C49 119.5(2) . . ?
C46 N6 C48 112.2(2) . . ?
C46 N6 C61 124.7(2) . . ?
C48 N6 C61 122.0(2) . . ?
C81 N7 C73 117.4(2) . . ?
C81 N7 Ni2 114.51(17) . . ?
C73 N7 Ni2 127.77(17) . . ?
C82 N8 C90 117.8(2) . . ?
C82 N8 Ni2 114.41(17) . . ?
C90 N8 Ni2 127.45(17) . . ?
N1 C1 N2 102.7(2) . . ?
N1 C1 Ni1 129.72(18) . . ?
N2 C1 Ni1 127.36(19) . . ?
C3 C2 N1 106.3(2) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
C2 C3 N2 106.9(2) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C9 C4 C5 123.0(2) . . ?
C9 C4 N1 118.3(2) . . ?
C5 C4 N1 118.4(2) . . ?
C6 C5 C4 116.9(2) . . ?
C6 C5 C10 120.7(2) . . ?
C4 C5 C10 122.3(2) . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 117.3(2) . . ?
C8 C9 C13 120.9(2) . . ?
C4 C9 C13 121.8(2) . . ?
C5 C10 C12 110.3(2) . . ?
C5 C10 C11 113.5(2) . . ?
C12 C10 C11 109.4(3) . . ?
C5 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
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 . . ?
C9 C13 C14 112.1(2) . . ?
C9 C13 C15 110.5(2) . . ?
C14 C13 C15 110.1(2) . . ?
C9 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.4(2) . . ?
C17 C16 N2 118.3(2) . . ?
C21 C16 N2 118.2(2) . . ?
C18 C17 C16 117.2(2) . . ?
C18 C17 C22 120.5(3) . . ?
C16 C17 C22 122.3(2) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 116.9(2) . . ?
C16 C21 C25 121.9(2) . . ?
C20 C21 C25 121.1(2) . . ?
C17 C22 C23 112.5(3) . . ?
C17 C22 C24 110.4(2) . . ?
C23 C22 C24 110.0(3) . . ?
C17 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
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 . . ?
C21 C25 C27 113.7(2) . . ?
C21 C25 C26 109.9(2) . . ?
C27 C25 C26 109.6(2) . . ?
C21 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 118.5(2) . . ?
N3 C28 C33 121.6(2) . . ?
C29 C28 C33 119.7(2) . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 119.1(2) . . ?
C32 C33 C34 122.4(2) . . ?
C28 C33 C34 118.5(2) . . ?
C35 C34 C33 118.8(2) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
N3 C36 C35 121.9(2) . . ?
N3 C36 C37 113.6(2) . . ?
C35 C36 C37 124.3(2) . . ?
N4 C37 C38 121.9(2) . . ?
N4 C37 C36 114.4(2) . . ?
C38 C37 C36 123.4(2) . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 119.7(2) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C45 118.9(2) . . ?
C41 C40 C39 122.7(2) . . ?
C45 C40 C39 118.3(2) . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.9(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 121.0(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 119.8(2) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
N4 C45 C44 118.6(2) . . ?
N4 C45 C40 121.7(2) . . ?
C44 C45 C40 119.7(2) . . ?
N5 C46 N6 102.4(2) . . ?
N5 C46 Ni2 133.00(18) . . ?
N6 C46 Ni2 124.38(17) . . ?
C48 C47 N5 106.6(2) . . ?
C48 C47 H47 126.7 . . ?
N5 C47 H47 126.7 . . ?
C47 C48 N6 106.5(2) . . ?
C47 C48 H48 126.8 . . ?
N6 C48 H48 126.8 . . ?
C54 C49 C50 123.1(2) . . ?
C54 C49 N5 118.5(2) . . ?
C50 C49 N5 118.1(2) . . ?
C51 C50 C49 116.3(3) . . ?
C51 C50 C55 121.6(3) . . ?
C49 C50 C55 122.1(2) . . ?
C52 C51 C50 122.1(3) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C53 C52 C51 119.8(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 121.2(3) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C53 C54 C49 117.4(3) . . ?
C53 C54 C58 119.8(3) . . ?
C49 C54 C58 122.7(2) . . ?
C50 C55 C57 112.8(3) . . ?
C50 C55 C56 111.1(2) . . ?
C57 C55 C56 109.8(3) . . ?
C50 C55 H55 107.6 . . ?
C57 C55 H55 107.6 . . ?
C56 C55 H55 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 112.1(2) . . ?
C54 C58 C59 110.7(3) . . ?
C60 C58 C59 109.6(2) . . ?
C54 C58 H58 108.1 . . ?
C60 C58 H58 108.1 . . ?
C59 C58 H58 108.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 123.6(2) . . ?
C62 C61 N6 119.2(2) . . ?
C66 C61 N6 117.1(2) . . ?
C63 C62 C61 116.4(3) . . ?
C63 C62 C67 121.9(3) . . ?
C61 C62 C67 121.6(2) . . ?
C64 C63 C62 121.3(3) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C65 120.6(3) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 121.4(3) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C61 116.5(3) . . ?
C65 C66 C70 120.6(3) . . ?
C61 C66 C70 122.8(2) . . ?
C62 C67 C69 113.5(2) . . ?
C62 C67 C68 110.7(2) . . ?
C69 C67 C68 109.1(2) . . ?
C62 C67 H67 107.8 . . ?
C69 C67 H67 107.8 . . ?
C68 C67 H67 107.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C72 113.3(3) . . ?
C66 C70 C71 110.1(2) . . ?
C72 C70 C71 109.0(3) . . ?
C66 C70 H70 108.1 . . ?
C72 C70 H70 108.1 . . ?
C71 C70 H70 108.1 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N7 C73 C74 118.6(2) . . ?
N7 C73 C78 122.1(2) . . ?
C74 C73 C78 119.3(3) . . ?
C75 C74 C73 120.0(3) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 121.1(3) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C77 C76 C75 119.5(3) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C76 C77 C78 120.9(3) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C77 C78 C73 119.1(3) . . ?
C77 C78 C79 123.0(3) . . ?
C73 C78 C79 117.9(3) . . ?
C80 C79 C78 119.8(3) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C81 119.9(3) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
N7 C81 C80 122.7(2) . . ?
N7 C81 C82 113.8(2) . . ?
C80 C81 C82 123.2(2) . . ?
N8 C82 C83 122.4(2) . . ?
N8 C82 C81 113.9(2) . . ?
C83 C82 C81 123.7(2) . . ?
C84 C83 C82 119.4(3) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C83 C84 C85 119.8(3) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C86 C85 C84 123.5(3) . . ?
C86 C85 C90 118.1(3) . . ?
C84 C85 C90 118.3(2) . . ?
C87 C86 C85 121.0(3) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C86 C87 C88 120.4(3) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 H87 119.8 . . ?
C89 C88 C87 120.6(3) . . ?
C89 C88 H88 119.7 . . ?
C87 C88 H88 119.7 . . ?
C88 C89 C90 119.7(3) . . ?
C88 C89 H89 120.2 . . ?
C90 C89 H89 120.2 . . ?
N8 C90 C89 118.6(2) . . ?
N8 C90 C85 121.1(2) . . ?
C89 C90 C85 120.2(2) . . ?
O1 C91 C94 107.8(5) . . ?
O1 C91 C97 105.0(5) . . ?
C94 C91 C97 20.1(6) . . ?
O1 C91 C98 108.4(6) . . ?
C94 C91 C98 18.4(7) . . ?
C97 C91 C98 38.4(9) . . ?
O1 C91 H5 108(2) . . ?
C94 C91 H5 122(2) . . ?
C97 C91 H5 106(2) . . ?
C98 C91 H5 135(2) . . ?
O1 C91 H9 109(2) . . ?
C94 C91 H9 106(2) . . ?
C97 C91 H9 124(2) . . ?
C98 C91 H9 88(2) . . ?
H5 C91 H9 104(3) . . ?
O1 C92 C93 107.3(5) . . ?
O1 C92 C95 109.2(7) . . ?
C93 C92 C95 15.6(8) . . ?
O1 C92 C96 101.3(5) . . ?
C93 C92 C96 20.9(6) . . ?
C95 C92 C96 36.5(10) . . ?
O1 C92 H1 108(2) . . ?
C93 C92 H1 111(2) . . ?
C95 C92 H1 123(2) . . ?
C96 C92 H1 95(2) . . ?
O1 C92 H4 109(2) . . ?
C93 C92 H4 111(2) . . ?
C95 C92 H4 97(2) . . ?
C96 C92 H4 131(2) . . ?
H1 C92 H4 110(3) . . ?
C96 C93 C94 78(2) . . ?
C96 C93 C97 57.3(19) . . ?
C94 C93 C97 20.5(6) . . ?
C96 C93 C92 91(2) . . ?
C94 C93 C92 107.2(8) . . ?
C97 C93 C92 104.4(8) . . ?
C96 C93 C98 97(2) . . ?
C94 C93 C98 19.4(8) . . ?
C97 C93 C98 40.0(10) . . ?
C92 C93 C98 108.2(8) . . ?
C96 C93 H16 86(4) . . ?
C94 C93 H16 131(3) . . ?
C97 C93 H16 124(4) . . ?
C92 C93 H16 119(3) . . ?
C98 C93 H16 133(3) . . ?
C96 C93 H17 157(4) . . ?
C94 C93 H17 80(3) . . ?
C97 C93 H17 101(3) . . ?
C92 C93 H17 102(3) . . ?
C98 C93 H17 61(3) . . ?
H16 C93 H17 104(4) . . ?
C98 C94 C97 179(4) . . ?
C98 C94 C96 115(3) . . ?
C97 C94 C96 65(2) . . ?
C98 C94 C93 92(3) . . ?
C97 C94 C93 88(2) . . ?
C96 C94 C93 23.6(7) . . ?
C98 C94 C91 95(3) . . ?
C97 C94 C91 86(2) . . ?
C96 C94 C91 106.3(10) . . ?
C93 C94 C91 108.8(9) . . ?
C98 C94 C95 76(3) . . ?
C97 C94 C95 104(2) . . ?
C96 C94 C95 38.9(11) . . ?
C93 C94 C95 15.3(8) . . ?
C91 C94 C95 107.5(9) . . ?
C98 C94 H21 91(4) . . ?
C97 C94 H21 89(4) . . ?
C96 C94 H21 126(3) . . ?
C93 C94 H21 132(3) . . ?
C91 C94 H21 119(3) . . ?
C95 C94 H21 133(3) . . ?
C98 C94 H28 171(4) . . ?
C97 C94 H28 8(3) . . ?
C96 C94 H28 59(3) . . ?
C93 C94 H28 82(3) . . ?
C91 C94 H28 93(3) . . ?
C95 C94 H28 98(3) . . ?
H21 C94 H28 89(4) . . ?
C96 C95 C98 83.1(14) . . ?
C96 C95 C92 77.3(13) . . ?
C98 C95 C92 108.1(12) . . ?
C96 C95 C94 64.0(13) . . ?
C98 C95 C94 19.1(8) . . ?
C92 C95 C94 100.5(11) . . ?
C96 C95 C97 46.9(11) . . ?
C98 C95 C97 36.3(10) . . ?
C92 C95 C97 93.2(11) . . ?
C94 C95 C97 17.1(6) . . ?
C96 C95 H16 60(3) . . ?
C98 C95 H16 121(3) . . ?
C92 C95 H16 107(3) . . ?
C94 C95 H16 109(3) . . ?
C97 C95 H16 96(3) . . ?
C96 C95 H17 147(5) . . ?
C98 C95 H17 67(5) . . ?
C92 C95 H17 124(5) . . ?
C94 C95 H17 86(5) . . ?
C97 C95 H17 102(5) . . ?
H16 C95 H17 124(6) . . ?
C93 C96 C95 2(2) . . ?
C93 C96 C97 100(2) . . ?
C95 C96 C97 98.8(15) . . ?
C93 C96 C94 79(2) . . ?
C95 C96 C94 77.1(13) . . ?
C97 C96 C94 21.8(7) . . ?
C93 C96 C92 67.7(18) . . ?
C95 C96 C92 66.3(11) . . ?
C97 C96 C92 108.8(10) . . ?
C94 C96 C92 101.2(9) . . ?
C93 C96 C98 62.9(19) . . ?
C95 C96 C98 61.5(12) . . ?
C97 C96 C98 37.5(10) . . ?
C94 C96 C98 15.7(8) . . ?
C92 C96 C98 95.1(9) . . ?
C93 C96 H16 59(3) . . ?
C95 C96 H16 61(3) . . ?
C97 C96 H16 133(3) . . ?
C94 C96 H16 119(3) . . ?
C92 C96 H16 101(3) . . ?
C98 C96 H16 106(3) . . ?
C93 C96 H28 132(4) . . ?
C95 C96 H28 131(3) . . ?
C97 C96 H28 32(3) . . ?
C94 C96 H28 54(3) . . ?
C92 C96 H28 120(3) . . ?
C98 C96 H28 70(3) . . ?
H16 C96 H28 139(4) . . ?
C94 C97 C98 0(2) . . ?
C94 C97 C96 93(2) . . ?
C98 C97 C96 93.3(14) . . ?
C94 C97 C93 71(2) . . ?
C98 C97 C93 71.0(11) . . ?
C96 C97 C93 22.4(7) . . ?
C94 C97 C91 74(2) . . ?
C98 C97 C91 74.5(11) . . ?
C96 C97 C91 110.2(10) . . ?
C93 C97 C91 101.9(9) . . ?
C94 C97 C95 59(2) . . ?
C98 C97 C95 59.2(11) . . ?
C96 C97 C95 34.3(10) . . ?
C93 C97 C95 11.9(8) . . ?
C91 C97 C95 95.8(9) . . ?
C94 C97 H21 61(3) . . ?
C98 C97 H21 61(3) . . ?
C96 C97 H21 127(2) . . ?
C93 C97 H21 114(2) . . ?
C91 C97 H21 106(2) . . ?
C95 C97 H21 106(3) . . ?
C94 C97 H28 166(6) . . ?
C98 C97 H28 166(5) . . ?
C96 C97 H28 76(5) . . ?
C93 C97 H28 98(5) . . ?
C91 C97 H28 118(5) . . ?
C95 C97 H28 110(5) . . ?
H21 C97 H28 118(5) . . ?
C94 C98 C97 1(2) . . ?
C94 C98 C95 84(3) . . ?
C97 C98 C95 84.5(14) . . ?
C94 C98 C93 69(3) . . ?
C97 C98 C93 69.0(11) . . ?
C95 C98 C93 15.6(8) . . ?
C94 C98 C91 67(2) . . ?
C97 C98 C91 67.1(10) . . ?
C95 C98 C91 103.0(11) . . ?
C93 C98 C91 97.9(10) . . ?
C94 C98 C96 49(2) . . ?
C97 C98 C96 49.2(10) . . ?
C95 C98 C96 35.4(10) . . ?
C93 C98 C96 19.9(6) . . ?
C91 C98 C96 89.1(9) . . ?
C94 C98 H17 116(4) . . ?
C97 C98 H17 116(3) . . ?
C95 C98 H17 32(3) . . ?
C93 C98 H17 47(3) . . ?
C91 C98 H17 119(3) . . ?
C96 C98 H17 67(3) . . ?
C94 C98 H21 61(3) . . ?
C97 C98 H21 61(2) . . ?
C95 C98 H21 124(3) . . ?
C93 C98 H21 112(3) . . ?
C91 C98 H21 101(2) . . ?
C96 C98 H21 97(3) . . ?
H17 C98 H21 135(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Ni1 N3 C36 19.19(17) . . . . ?
C1 Ni1 N3 C36 -99.51(18) . . . . ?
Br1 Ni1 N3 C36 137.60(15) . . . . ?
N4 Ni1 N3 C28 -163.3(2) . . . . ?
C1 Ni1 N3 C28 78.0(2) . . . . ?
Br1 Ni1 N3 C28 -44.9(2) . . . . ?
N3 Ni1 N4 C37 -16.34(17) . . . . ?
C1 Ni1 N4 C37 99.42(18) . . . . ?
Br1 Ni1 N4 C37 -138.73(15) . . . . ?
N3 Ni1 N4 C45 164.1(2) . . . . ?
C1 Ni1 N4 C45 -80.2(2) . . . . ?
Br1 Ni1 N4 C45 41.7(2) . . . . ?
N8 Ni2 N7 C81 5.01(17) . . . . ?
C46 Ni2 N7 C81 -112.76(18) . . . . ?
Br2 Ni2 N7 C81 117.05(16) . . . . ?
N8 Ni2 N7 C73 -168.2(2) . . . . ?
C46 Ni2 N7 C73 74.1(2) . . . . ?
Br2 Ni2 N7 C73 -56.1(2) . . . . ?
N7 Ni2 N8 C82 -12.71(18) . . . . ?
C46 Ni2 N8 C82 105.18(19) . . . . ?
Br2 Ni2 N8 C82 -124.10(16) . . . . ?
N7 Ni2 N8 C90 174.2(2) . . . . ?
C46 Ni2 N8 C90 -67.9(2) . . . . ?
Br2 Ni2 N8 C90 62.8(2) . . . . ?
C2 N1 C1 N2 0.2(3) . . . . ?
C4 N1 C1 N2 178.4(2) . . . . ?
C2 N1 C1 Ni1 -174.66(19) . . . . ?
C4 N1 C1 Ni1 3.6(4) . . . . ?
C3 N2 C1 N1 -0.3(3) . . . . ?
C16 N2 C1 N1 178.4(2) . . . . ?
C3 N2 C1 Ni1 174.77(19) . . . . ?
C16 N2 C1 Ni1 -6.6(4) . . . . ?
N3 Ni1 C1 N1 -45.9(3) . . . . ?
N4 Ni1 C1 N1 -140.7(2) . . . . ?
Br1 Ni1 C1 N1 88.3(2) . . . . ?
N3 Ni1 C1 N2 140.4(2) . . . . ?
N4 Ni1 C1 N2 45.6(2) . . . . ?
Br1 Ni1 C1 N2 -85.4(2) . . . . ?
C1 N1 C2 C3 -0.1(3) . . . . ?
C4 N1 C2 C3 -178.4(2) . . . . ?
N1 C2 C3 N2 -0.1(3) . . . . ?
C1 N2 C3 C2 0.2(3) . . . . ?
C16 N2 C3 C2 -178.5(2) . . . . ?
C1 N1 C4 C9 -93.7(3) . . . . ?
C2 N1 C4 C9 84.4(3) . . . . ?
C1 N1 C4 C5 91.3(3) . . . . ?
C2 N1 C4 C5 -90.6(3) . . . . ?
C9 C4 C5 C6 0.9(4) . . . . ?
N1 C4 C5 C6 175.7(2) . . . . ?
C9 C4 C5 C10 -175.2(2) . . . . ?
N1 C4 C5 C10 -0.4(4) . . . . ?
C4 C5 C6 C7 -1.3(4) . . . . ?
C10 C5 C6 C7 174.8(3) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C7 C8 C9 C4 -0.3(4) . . . . ?
C7 C8 C9 C13 -178.1(3) . . . . ?
C5 C4 C9 C8 -0.1(4) . . . . ?
N1 C4 C9 C8 -174.9(2) . . . . ?
C5 C4 C9 C13 177.6(2) . . . . ?
N1 C4 C9 C13 2.8(4) . . . . ?
C6 C5 C10 C12 -83.7(4) . . . . ?
C4 C5 C10 C12 92.3(3) . . . . ?
C6 C5 C10 C11 39.5(4) . . . . ?
C4 C5 C10 C11 -144.6(3) . . . . ?
C8 C9 C13 C14 -41.3(4) . . . . ?
C4 C9 C13 C14 141.1(3) . . . . ?
C8 C9 C13 C15 82.0(3) . . . . ?
C4 C9 C13 C15 -95.6(3) . . . . ?
C1 N2 C16 C17 102.0(3) . . . . ?
C3 N2 C16 C17 -79.4(3) . . . . ?
C1 N2 C16 C21 -83.1(3) . . . . ?
C3 N2 C16 C21 95.5(3) . . . . ?
C21 C16 C17 C18 -1.7(4) . . . . ?
N2 C16 C17 C18 172.9(2) . . . . ?
C21 C16 C17 C22 178.3(2) . . . . ?
N2 C16 C17 C22 -7.1(4) . . . . ?
C16 C17 C18 C19 1.6(4) . . . . ?
C22 C17 C18 C19 -178.3(3) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C21 -1.3(4) . . . . ?
C17 C16 C21 C20 0.3(4) . . . . ?
N2 C16 C21 C20 -174.4(2) . . . . ?
C17 C16 C21 C25 177.3(2) . . . . ?
N2 C16 C21 C25 2.7(4) . . . . ?
C19 C20 C21 C16 1.2(4) . . . . ?
C19 C20 C21 C25 -175.9(3) . . . . ?
C18 C17 C22 C23 44.4(4) . . . . ?
C16 C17 C22 C23 -135.6(3) . . . . ?
C18 C17 C22 C24 -78.9(4) . . . . ?
C16 C17 C22 C24 101.2(3) . . . . ?
C16 C21 C25 C27 152.5(3) . . . . ?
C20 C21 C25 C27 -30.5(4) . . . . ?
C16 C21 C25 C26 -84.1(3) . . . . ?
C20 C21 C25 C26 92.9(3) . . . . ?
C36 N3 C28 C29 -166.0(2) . . . . ?
Ni1 N3 C28 C29 16.5(3) . . . . ?
C36 N3 C28 C33 8.1(4) . . . . ?
Ni1 N3 C28 C33 -169.30(19) . . . . ?
N3 C28 C29 C30 172.8(2) . . . . ?
C33 C28 C29 C30 -1.5(4) . . . . ?
C28 C29 C30 C31 2.4(4) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C30 C31 C32 C33 -2.3(4) . . . . ?
C31 C32 C33 C28 3.1(4) . . . . ?
C31 C32 C33 C34 -172.9(3) . . . . ?
N3 C28 C33 C32 -175.3(2) . . . . ?
C29 C28 C33 C32 -1.2(4) . . . . ?
N3 C28 C33 C34 0.8(4) . . . . ?
C29 C28 C33 C34 175.0(2) . . . . ?
C32 C33 C34 C35 169.2(3) . . . . ?
C28 C33 C34 C35 -6.9(4) . . . . ?
C33 C34 C35 C36 4.0(4) . . . . ?
C28 N3 C36 C35 -11.3(4) . . . . ?
Ni1 N3 C36 C35 166.49(19) . . . . ?
C28 N3 C36 C37 163.6(2) . . . . ?
Ni1 N3 C36 C37 -18.6(3) . . . . ?
C34 C35 C36 N3 5.4(4) . . . . ?
C34 C35 C36 C37 -169.0(2) . . . . ?
C45 N4 C37 C38 4.5(4) . . . . ?
Ni1 N4 C37 C38 -175.17(19) . . . . ?
C45 N4 C37 C36 -169.5(2) . . . . ?
Ni1 N4 C37 C36 10.9(3) . . . . ?
N3 C36 C37 N4 5.0(3) . . . . ?
C35 C36 C37 N4 179.8(2) . . . . ?
N3 C36 C37 C38 -168.8(2) . . . . ?
C35 C36 C37 C38 6.0(4) . . . . ?
N4 C37 C38 C39 -1.9(4) . . . . ?
C36 C37 C38 C39 171.5(2) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C38 C39 C40 C41 -175.4(2) . . . . ?
C38 C39 C40 C45 1.5(4) . . . . ?
C45 C40 C41 C42 0.1(4) . . . . ?
C39 C40 C41 C42 176.9(3) . . . . ?
C40 C41 C42 C43 -0.9(4) . . . . ?
C41 C42 C43 C44 0.7(4) . . . . ?
C42 C43 C44 C45 0.4(4) . . . . ?
C37 N4 C45 C44 173.1(2) . . . . ?
Ni1 N4 C45 C44 -7.3(3) . . . . ?
C37 N4 C45 C40 -4.1(3) . . . . ?
Ni1 N4 C45 C40 175.50(18) . . . . ?
C43 C44 C45 N4 -178.5(2) . . . . ?
C43 C44 C45 C40 -1.2(4) . . . . ?
C41 C40 C45 N4 178.2(2) . . . . ?
C39 C40 C45 N4 1.2(4) . . . . ?
C41 C40 C45 C44 1.0(4) . . . . ?
C39 C40 C45 C44 -176.0(2) . . . . ?
C47 N5 C46 N6 -0.4(3) . . . . ?
C49 N5 C46 N6 173.8(2) . . . . ?
C47 N5 C46 Ni2 173.8(2) . . . . ?
C49 N5 C46 Ni2 -12.0(4) . . . . ?
C48 N6 C46 N5 0.5(3) . . . . ?
C61 N6 C46 N5 -167.5(2) . . . . ?
C48 N6 C46 Ni2 -174.29(18) . . . . ?
C61 N6 C46 Ni2 17.7(3) . . . . ?
N8 Ni2 C46 N5 140.1(2) . . . . ?
N7 Ni2 C46 N5 -124.5(2) . . . . ?
Br2 Ni2 C46 N5 7.4(3) . . . . ?
N8 Ni2 C46 N6 -46.8(2) . . . . ?
N7 Ni2 C46 N6 48.6(2) . . . . ?
Br2 Ni2 C46 N6 -179.50(18) . . . . ?
C46 N5 C47 C48 0.1(3) . . . . ?
C49 N5 C47 C48 -174.7(2) . . . . ?
N5 C47 C48 N6 0.2(3) . . . . ?
C46 N6 C48 C47 -0.5(3) . . . . ?
C61 N6 C48 C47 167.9(2) . . . . ?
C46 N5 C49 C54 107.7(3) . . . . ?
C47 N5 C49 C54 -78.4(3) . . . . ?
C46 N5 C49 C50 -77.9(3) . . . . ?
C47 N5 C49 C50 96.0(3) . . . . ?
C54 C49 C50 C51 1.1(4) . . . . ?
N5 C49 C50 C51 -173.1(2) . . . . ?
C54 C49 C50 C55 179.2(3) . . . . ?
N5 C49 C50 C55 5.1(4) . . . . ?
C49 C50 C51 C52 -0.9(4) . . . . ?
C55 C50 C51 C52 -179.1(3) . . . . ?
C50 C51 C52 C53 0.3(5) . . . . ?
C51 C52 C53 C54 0.3(5) . . . . ?
C52 C53 C54 C49 -0.2(4) . . . . ?
C52 C53 C54 C58 178.2(3) . . . . ?
C50 C49 C54 C53 -0.5(4) . . . . ?
N5 C49 C54 C53 173.6(2) . . . . ?
C50 C49 C54 C58 -178.9(3) . . . . ?
N5 C49 C54 C58 -4.8(4) . . . . ?
C51 C50 C55 C57 -30.0(4) . . . . ?
C49 C50 C55 C57 151.9(3) . . . . ?
C51 C50 C55 C56 93.7(3) . . . . ?
C49 C50 C55 C56 -84.3(3) . . . . ?
C53 C54 C58 C60 54.4(4) . . . . ?
C49 C54 C58 C60 -127.3(3) . . . . ?
C53 C54 C58 C59 -68.4(3) . . . . ?
C49 C54 C58 C59 110.0(3) . . . . ?
C46 N6 C61 C62 -93.4(3) . . . . ?
C48 N6 C61 C62 99.7(3) . . . . ?
C46 N6 C61 C66 89.9(3) . . . . ?
C48 N6 C61 C66 -77.0(3) . . . . ?
C66 C61 C62 C63 -3.6(4) . . . . ?
N6 C61 C62 C63 179.9(2) . . . . ?
C66 C61 C62 C67 174.0(2) . . . . ?
N6 C61 C62 C67 -2.5(4) . . . . ?
C61 C62 C63 C64 1.0(4) . . . . ?
C67 C62 C63 C64 -176.7(3) . . . . ?
C62 C63 C64 C65 1.7(5) . . . . ?
C63 C64 C65 C66 -1.8(5) . . . . ?
C64 C65 C66 C61 -0.6(4) . . . . ?
C64 C65 C66 C70 175.8(3) . . . . ?
C62 C61 C66 C65 3.5(4) . . . . ?
N6 C61 C66 C65 180.0(2) . . . . ?
C62 C61 C66 C70 -172.9(3) . . . . ?
N6 C61 C66 C70 3.6(4) . . . . ?
C63 C62 C67 C69 -23.8(4) . . . . ?
C61 C62 C67 C69 158.7(2) . . . . ?
C63 C62 C67 C68 99.2(3) . . . . ?
C61 C62 C67 C68 -78.3(3) . . . . ?
C65 C66 C70 C72 43.9(4) . . . . ?
C61 C66 C70 C72 -139.9(3) . . . . ?
C65 C66 C70 C71 -78.6(3) . . . . ?
C61 C66 C70 C71 97.7(3) . . . . ?
C81 N7 C73 C74 174.8(2) . . . . ?
Ni2 N7 C73 C74 -12.2(3) . . . . ?
C81 N7 C73 C78 -4.7(4) . . . . ?
Ni2 N7 C73 C78 168.30(18) . . . . ?
N7 C73 C74 C75 -179.1(2) . . . . ?
C78 C73 C74 C75 0.4(4) . . . . ?
C73 C74 C75 C76 -1.4(4) . . . . ?
C74 C75 C76 C77 0.7(5) . . . . ?
C75 C76 C77 C78 1.1(4) . . . . ?
C76 C77 C78 C73 -2.0(4) . . . . ?
C76 C77 C78 C79 176.8(3) . . . . ?
N7 C73 C78 C77 -179.2(2) . . . . ?
C74 C73 C78 C77 1.3(4) . . . . ?
N7 C73 C78 C79 1.9(4) . . . . ?
C74 C73 C78 C79 -177.6(2) . . . . ?
C77 C78 C79 C80 -176.6(3) . . . . ?
C73 C78 C79 C80 2.2(4) . . . . ?
C78 C79 C80 C81 -3.3(4) . . . . ?
C73 N7 C81 C80 3.6(4) . . . . ?
Ni2 N7 C81 C80 -170.29(19) . . . . ?
C73 N7 C81 C82 176.9(2) . . . . ?
Ni2 N7 C81 C82 3.0(3) . . . . ?
C79 C80 C81 N7 0.3(4) . . . . ?
C79 C80 C81 C82 -172.3(2) . . . . ?
C90 N8 C82 C83 11.1(4) . . . . ?
Ni2 N8 C82 C83 -162.7(2) . . . . ?
C90 N8 C82 C81 -168.3(2) . . . . ?
Ni2 N8 C82 C81 17.8(3) . . . . ?
N7 C81 C82 N8 -13.6(3) . . . . ?
C80 C81 C82 N8 159.7(2) . . . . ?
N7 C81 C82 C83 167.0(2) . . . . ?
C80 C81 C82 C83 -19.7(4) . . . . ?
N8 C82 C83 C84 -3.3(4) . . . . ?
C81 C82 C83 C84 176.1(3) . . . . ?
C82 C83 C84 C85 -5.7(4) . . . . ?
C83 C84 C85 C86 -168.9(3) . . . . ?
C83 C84 C85 C90 6.4(4) . . . . ?
C84 C85 C86 C87 173.5(3) . . . . ?
C90 C85 C86 C87 -1.8(4) . . . . ?
C85 C86 C87 C88 0.5(5) . . . . ?
C86 C87 C88 C89 1.8(5) . . . . ?
C87 C88 C89 C90 -2.7(4) . . . . ?
C82 N8 C90 C89 166.2(2) . . . . ?
Ni2 N8 C90 C89 -20.9(3) . . . . ?
C82 N8 C90 C85 -10.2(4) . . . . ?
Ni2 N8 C90 C85 162.76(19) . . . . ?
C88 C89 C90 N8 -175.0(3) . . . . ?
C88 C89 C90 C85 1.4(4) . . . . ?
C86 C85 C90 N8 177.2(2) . . . . ?
C84 C85 C90 N8 1.6(4) . . . . ?
C86 C85 C90 C89 0.8(4) . . . . ?
C84 C85 C90 C89 -174.7(3) . . . . ?
C92 O1 C91 C94 2.8(7) . . . . ?
C92 O1 C91 C97 23.6(7) . . . . ?
C92 O1 C91 C98 -16.5(7) . . . . ?
C91 O1 C92 C93 -2.8(7) . . . . ?
C91 O1 C92 C95 13.5(9) . . . . ?
C91 O1 C92 C96 -23.5(6) . . . . ?
O1 C92 C93 C96 -76(2) . . . . ?
C95 C92 C93 C96 -175(5) . . . . ?
O1 C92 C93 C94 1.7(12) . . . . ?
C95 C92 C93 C94 -98(4) . . . . ?
C96 C92 C93 C94 78(2) . . . . ?
O1 C92 C93 C97 -19.4(11) . . . . ?
C95 C92 C93 C97 -119(4) . . . . ?
C96 C92 C93 C97 56.5(19) . . . . ?
O1 C92 C93 C98 22.1(12) . . . . ?
C95 C92 C93 C98 -77(3) . . . . ?
C96 C92 C93 C98 98(2) . . . . ?
C96 C93 C94 C98 -176(3) . . . . ?
C97 C93 C94 C98 -179(4) . . . . ?
C92 C93 C94 C98 96(3) . . . . ?
C96 C93 C94 C97 3(3) . . . . ?
C92 C93 C94 C97 -85(2) . . . . ?
C98 C93 C94 C97 179(4) . . . . ?
C97 C93 C94 C96 -3(3) . . . . ?
C92 C93 C94 C96 -88(2) . . . . ?
C98 C93 C94 C96 176(3) . . . . ?
C96 C93 C94 C91 88(2) . . . . ?
C97 C93 C94 C91 85(2) . . . . ?
C92 C93 C94 C91 0.0(15) . . . . ?
C98 C93 C94 C91 -96(3) . . . . ?
C96 C93 C94 C95 175(5) . . . . ?
C97 C93 C94 C95 173(4) . . . . ?
C92 C93 C94 C95 88(4) . . . . ?
C98 C93 C94 C95 -8(4) . . . . ?
O1 C91 C94 C98 -95(3) . . . . ?
C97 C91 C94 C98 180(4) . . . . ?
O1 C91 C94 C97 85(2) . . . . ?
C98 C91 C94 C97 -180(4) . . . . ?
O1 C91 C94 C96 22.9(12) . . . . ?
C97 C91 C94 C96 -62(2) . . . . ?
C98 C91 C94 C96 118(3) . . . . ?
O1 C91 C94 C93 -1.7(13) . . . . ?
C97 C91 C94 C93 -87(2) . . . . ?
C98 C91 C94 C93 93(3) . . . . ?
O1 C91 C94 C95 -17.8(13) . . . . ?
C97 C91 C94 C95 -103(3) . . . . ?
C98 C91 C94 C95 77(3) . . . . ?
O1 C92 C95 C96 -83.0(11) . . . . ?
C93 C92 C95 C96 3(3) . . . . ?
O1 C92 C95 C98 -4.8(16) . . . . ?
C93 C92 C95 C98 81(3) . . . . ?
C96 C92 C95 C98 78.2(15) . . . . ?
O1 C92 C95 C94 -23.0(13) . . . . ?
C93 C92 C95 C94 63(3) . . . . ?
C96 C92 C95 C94 60.1(13) . . . . ?
O1 C92 C95 C97 -38.6(11) . . . . ?
C93 C92 C95 C97 47(3) . . . . ?
C96 C92 C95 C97 44.5(11) . . . . ?
C98 C94 C95 C96 -174(3) . . . . ?
C97 C94 C95 C96 4(2) . . . . ?
C93 C94 C95 C96 -3(3) . . . . ?
C91 C94 C95 C96 94.4(13) . . . . ?
C97 C94 C95 C98 179(4) . . . . ?
C96 C94 C95 C98 174(3) . . . . ?
C93 C94 C95 C98 171(5) . . . . ?
C91 C94 C95 C98 -91(3) . . . . ?
C98 C94 C95 C92 115(3) . . . . ?
C97 C94 C95 C92 -66(2) . . . . ?
C96 C94 C95 C92 -70.1(13) . . . . ?
C93 C94 C95 C92 -73(3) . . . . ?
C91 C94 C95 C92 24.3(15) . . . . ?
C98 C94 C95 C97 -179(4) . . . . ?
C96 C94 C95 C97 -4(2) . . . . ?
C93 C94 C95 C97 -8(4) . . . . ?
C91 C94 C95 C97 90(2) . . . . ?
C94 C93 C96 C95 -54(49) . . . . ?
C97 C93 C96 C95 -53(50) . . . . ?
C92 C93 C96 C95 54(49) . . . . ?
C98 C93 C96 C95 -55(49) . . . . ?
C94 C93 C96 C97 -1.0(12) . . . . ?
C92 C93 C96 C97 106.3(11) . . . . ?
C98 C93 C96 C97 -2.2(16) . . . . ?
C97 C93 C96 C94 1.0(12) . . . . ?
C92 C93 C96 C94 107.3(7) . . . . ?
C98 C93 C96 C94 -1.2(11) . . . . ?
C94 C93 C96 C92 -107.3(7) . . . . ?
C97 C93 C96 C92 -106.3(11) . . . . ?
C98 C93 C96 C92 -108.5(10) . . . . ?
C94 C93 C96 C98 1.2(11) . . . . ?
C97 C93 C96 C98 2.2(16) . . . . ?
C92 C93 C96 C98 108.5(10) . . . . ?
C98 C95 C96 C93 124(50) . . . . ?
C92 C95 C96 C93 -126(50) . . . . ?
C94 C95 C96 C93 126(50) . . . . ?
C97 C95 C96 C93 128(49) . . . . ?
C98 C95 C96 C97 -3.6(10) . . . . ?
C92 C95 C96 C97 106.8(10) . . . . ?
C94 C95 C96 C97 -1.8(10) . . . . ?
C98 C95 C96 C94 -1.8(10) . . . . ?
C92 C95 C96 C94 108.6(9) . . . . ?
C97 C95 C96 C94 1.8(10) . . . . ?
C98 C95 C96 C92 -110.4(10) . . . . ?
C94 C95 C96 C92 -108.6(9) . . . . ?
C97 C95 C96 C92 -106.8(10) . . . . ?
C92 C95 C96 C98 110.4(10) . . . . ?
C94 C95 C96 C98 1.8(10) . . . . ?
C97 C95 C96 C98 3.6(10) . . . . ?
C98 C94 C96 C93 4(4) . . . . ?
C97 C94 C96 C93 -177(3) . . . . ?
C91 C94 C96 C93 -100(2) . . . . ?
C95 C94 C96 C93 -2(2) . . . . ?
C98 C94 C96 C95 6(3) . . . . ?
C97 C94 C96 C95 -175(3) . . . . ?
C93 C94 C96 C95 2(2) . . . . ?
C91 C94 C96 C95 -97.8(13) . . . . ?
C98 C94 C96 C97 -179(5) . . . . ?
C93 C94 C96 C97 177(3) . . . . ?
C91 C94 C96 C97 77(2) . . . . ?
C95 C94 C96 C97 175(3) . . . . ?
C98 C94 C96 C92 68(3) . . . . ?
C97 C94 C96 C92 -113(2) . . . . ?
C93 C94 C96 C92 64.2(18) . . . . ?
C91 C94 C96 C92 -35.6(12) . . . . ?
C95 C94 C96 C92 62.2(12) . . . . ?
C97 C94 C96 C98 179(5) . . . . ?
C93 C94 C96 C98 -4(4) . . . . ?
C91 C94 C96 C98 -104(3) . . . . ?
C95 C94 C96 C98 -6(3) . . . . ?
O1 C92 C96 C93 109.2(19) . . . . ?
C95 C92 C96 C93 2(2) . . . . ?
O1 C92 C96 C95 107.0(11) . . . . ?
C93 C92 C96 C95 -2(2) . . . . ?
O1 C92 C96 C97 15.5(13) . . . . ?
C93 C92 C96 C97 -94(2) . . . . ?
C95 C92 C96 C97 -91.5(16) . . . . ?
O1 C92 C96 C94 36.7(10) . . . . ?
C93 C92 C96 C94 -73(2) . . . . ?
C95 C92 C96 C94 -70.4(14) . . . . ?
O1 C92 C96 C98 51.3(9) . . . . ?
C93 C92 C96 C98 -57.9(18) . . . . ?
C95 C92 C96 C98 -55.8(12) . . . . ?
C96 C94 C97 C98 -84(100) . . . . ?
C93 C94 C97 C98 -86(100) . . . . ?
C91 C94 C97 C98 165(100) . . . . ?
C95 C94 C97 C98 -88(100) . . . . ?
C98 C94 C97 C96 84(100) . . . . ?
C93 C94 C97 C96 -1.1(12) . . . . ?
C91 C94 C97 C96 -110.1(9) . . . . ?
C95 C94 C97 C96 -3.1(16) . . . . ?
C98 C94 C97 C93 86(100) . . . . ?
C96 C94 C97 C93 1.1(12) . . . . ?
C91 C94 C97 C93 -109.0(8) . . . . ?
C95 C94 C97 C93 -2.0(11) . . . . ?
C98 C94 C97 C91 -165(100) . . . . ?
C96 C94 C97 C91 110.1(9) . . . . ?
C93 C94 C97 C91 109.0(8) . . . . ?
C95 C94 C97 C91 107.0(12) . . . . ?
C98 C94 C97 C95 88(100) . . . . ?
C96 C94 C97 C95 3.1(16) . . . . ?
C93 C94 C97 C95 2.0(11) . . . . ?
C91 C94 C97 C95 -107.0(12) . . . . ?
C93 C96 C97 C94 3(3) . . . . ?
C95 C96 C97 C94 5(2) . . . . ?
C92 C96 C97 C94 73(2) . . . . ?
C98 C96 C97 C94 0(2) . . . . ?
C93 C96 C97 C98 3(2) . . . . ?
C95 C96 C97 C98 5.2(15) . . . . ?
C94 C96 C97 C98 0(2) . . . . ?
C92 C96 C97 C98 73.1(13) . . . . ?
C95 C96 C97 C93 2(2) . . . . ?
C94 C96 C97 C93 -3(3) . . . . ?
C92 C96 C97 C93 70(2) . . . . ?
C98 C96 C97 C93 -3(2) . . . . ?
C93 C96 C97 C91 -71(2) . . . . ?
C95 C96 C97 C91 -69.4(15) . . . . ?
C94 C96 C97 C91 -74(2) . . . . ?
C92 C96 C97 C91 -1.6(16) . . . . ?
C98 C96 C97 C91 -74.7(13) . . . . ?
C93 C96 C97 C95 -2(2) . . . . ?
C94 C96 C97 C95 -5(3) . . . . ?
C92 C96 C97 C95 67.8(13) . . . . ?
C98 C96 C97 C95 -5.2(15) . . . . ?
C96 C93 C97 C94 -177(3) . . . . ?
C92 C93 C97 C94 101(2) . . . . ?
C98 C93 C97 C94 -1(2) . . . . ?
C96 C93 C97 C98 -177(2) . . . . ?
C94 C93 C97 C98 1(2) . . . . ?
C92 C93 C97 C98 101.2(11) . . . . ?
C94 C93 C97 C96 177(3) . . . . ?
C92 C93 C97 C96 -82(2) . . . . ?
C98 C93 C97 C96 177(2) . . . . ?
C96 C93 C97 C91 115(2) . . . . ?
C94 C93 C97 C91 -68(2) . . . . ?
C92 C93 C97 C91 32.4(11) . . . . ?
C98 C93 C97 C91 -68.8(11) . . . . ?
C96 C93 C97 C95 175(6) . . . . ?
C94 C93 C97 C95 -8(5) . . . . ?
C92 C93 C97 C95 92(4) . . . . ?
C98 C93 C97 C95 -9(4) . . . . ?
O1 C91 C97 C94 -101(2) . . . . ?
C98 C91 C97 C94 0(2) . . . . ?
O1 C91 C97 C98 -100.9(9) . . . . ?
C94 C91 C97 C98 0(2) . . . . ?
O1 C91 C97 C96 -13.0(14) . . . . ?
C94 C91 C97 C96 88(2) . . . . ?
C98 C91 C97 C96 87.8(15) . . . . ?
O1 C91 C97 C93 -34.7(10) . . . . ?
C94 C91 C97 C93 66(2) . . . . ?
C98 C91 C97 C93 66.2(12) . . . . ?
O1 C91 C97 C95 -45.0(10) . . . . ?
C94 C91 C97 C95 56(2) . . . . ?
C98 C91 C97 C95 55.8(12) . . . . ?
C96 C95 C97 C94 -174(3) . . . . ?
C98 C95 C97 C94 -1(2) . . . . ?
C92 C95 C97 C94 116(2) . . . . ?
C96 C95 C97 C98 -173.9(17) . . . . ?
C92 C95 C97 C98 116.8(13) . . . . ?
C94 C95 C97 C98 1(2) . . . . ?
C98 C95 C97 C96 173.9(17) . . . . ?
C92 C95 C97 C96 -69.3(13) . . . . ?
C94 C95 C97 C96 174(3) . . . . ?
C96 C95 C97 C93 -4(4) . . . . ?
C98 C95 C97 C93 170(4) . . . . ?
C92 C95 C97 C93 -73(4) . . . . ?
C94 C95 C97 C93 171(5) . . . . ?
C96 C95 C97 C91 118.0(14) . . . . ?
C98 C95 C97 C91 -68.1(12) . . . . ?
C92 C95 C97 C91 48.7(10) . . . . ?
C94 C95 C97 C91 -68(2) . . . . ?
C96 C94 C98 C97 84(100) . . . . ?
C93 C94 C98 C97 86(100) . . . . ?
C91 C94 C98 C97 -165(100) . . . . ?
C95 C94 C98 C97 88(100) . . . . ?
C97 C94 C98 C95 -88(100) . . . . ?
C96 C94 C98 C95 -4(2) . . . . ?
C93 C94 C98 C95 -2.3(12) . . . . ?
C91 C94 C98 C95 106.8(10) . . . . ?
C97 C94 C98 C93 -86(100) . . . . ?
C96 C94 C98 C93 -1.6(14) . . . . ?
C91 C94 C98 C93 109.0(11) . . . . ?
C95 C94 C98 C93 2.3(12) . . . . ?
C97 C94 C98 C91 165(100) . . . . ?
C96 C94 C98 C91 -111(2) . . . . ?
C93 C94 C98 C91 -109.0(11) . . . . ?
C95 C94 C98 C91 -106.8(10) . . . . ?
C97 C94 C98 C96 -84(100) . . . . ?
C93 C94 C98 C96 1.6(14) . . . . ?
C91 C94 C98 C96 111(2) . . . . ?
C95 C94 C98 C96 4(2) . . . . ?
C96 C97 C98 C94 -96(100) . . . . ?
C93 C97 C98 C94 -94(100) . . . . ?
C91 C97 C98 C94 15(100) . . . . ?
C95 C97 C98 C94 -92(100) . . . . ?
C94 C97 C98 C95 92(100) . . . . ?
C96 C97 C98 C95 -3.4(10) . . . . ?
C93 C97 C98 C95 -2.1(10) . . . . ?
C91 C97 C98 C95 106.7(10) . . . . ?
C94 C97 C98 C93 94(100) . . . . ?
C96 C97 C98 C93 -1.3(9) . . . . ?
C91 C97 C98 C93 108.8(8) . . . . ?
C95 C97 C98 C93 2.1(10) . . . . ?
C94 C97 C98 C91 -15(100) . . . . ?
C96 C97 C98 C91 -110.1(10) . . . . ?
C93 C97 C98 C91 -108.8(8) . . . . ?
C95 C97 C98 C91 -106.7(10) . . . . ?
C94 C97 C98 C96 96(100) . . . . ?
C93 C97 C98 C96 1.3(9) . . . . ?
C91 C97 C98 C96 110.1(10) . . . . ?
C95 C97 C98 C96 3.4(10) . . . . ?
C96 C95 C98 C94 5(3) . . . . ?
C92 C95 C98 C94 -69(3) . . . . ?
C97 C95 C98 C94 1(2) . . . . ?
C96 C95 C98 C97 4.5(13) . . . . ?
C92 C95 C98 C97 -69.7(14) . . . . ?
C94 C95 C98 C97 -1(2) . . . . ?
C96 C95 C98 C93 -3(3) . . . . ?
C92 C95 C98 C93 -77(3) . . . . ?
C94 C95 C98 C93 -8(4) . . . . ?
C97 C95 C98 C93 -7(3) . . . . ?
C96 C95 C98 C91 69.4(13) . . . . ?
C92 C95 C98 C91 -4.7(16) . . . . ?
C94 C95 C98 C91 64(2) . . . . ?
C97 C95 C98 C91 64.9(10) . . . . ?
C92 C95 C98 C96 -74.1(14) . . . . ?
C94 C95 C98 C96 -5(3) . . . . ?
C97 C95 C98 C96 -4.5(13) . . . . ?
C96 C93 C98 C94 3(3) . . . . ?
C97 C93 C98 C94 1(2) . . . . ?
C92 C93 C98 C94 -90(3) . . . . ?
C96 C93 C98 C97 3(2) . . . . ?
C94 C93 C98 C97 -1(2) . . . . ?
C92 C93 C98 C97 -90.9(11) . . . . ?
C96 C93 C98 C95 175(5) . . . . ?
C94 C93 C98 C95 172(4) . . . . ?
C97 C93 C98 C95 172(4) . . . . ?
C92 C93 C98 C95 81(3) . . . . ?
C96 C93 C98 C91 65(2) . . . . ?
C94 C93 C98 C91 61(2) . . . . ?
C97 C93 C98 C91 61.7(10) . . . . ?
C92 C93 C98 C91 -29.2(12) . . . . ?
C94 C93 C98 C96 -3(3) . . . . ?
C97 C93 C98 C96 -3(2) . . . . ?
C92 C93 C98 C96 -94(2) . . . . ?
O1 C91 C98 C94 91(3) . . . . ?
C97 C91 C98 C94 0(2) . . . . ?
O1 C91 C98 C97 91.1(9) . . . . ?
C94 C91 C98 C97 0(2) . . . . ?
O1 C91 C98 C95 12.9(13) . . . . ?
C94 C91 C98 C95 -78(3) . . . . ?
C97 C91 C98 C95 -78.2(14) . . . . ?
O1 C91 C98 C93 27.9(11) . . . . ?
C94 C91 C98 C93 -63(3) . . . . ?
C97 C91 C98 C93 -63.2(11) . . . . ?
O1 C91 C98 C96 45.8(9) . . . . ?
C94 C91 C98 C96 -45(2) . . . . ?
C97 C91 C98 C96 -45.3(10) . . . . ?
C93 C96 C98 C94 -176(4) . . . . ?
C95 C96 C98 C94 -173(3) . . . . ?
C97 C96 C98 C94 1(3) . . . . ?
C92 C96 C98 C94 -114(3) . . . . ?
C93 C96 C98 C97 -176(3) . . . . ?
C95 C96 C98 C97 -174.1(17) . . . . ?
C94 C96 C98 C97 -1(3) . . . . ?
C92 C96 C98 C97 -114.6(12) . . . . ?
C93 C96 C98 C95 -2(2) . . . . ?
C97 C96 C98 C95 174.1(17) . . . . ?
C94 C96 C98 C95 173(3) . . . . ?
C92 C96 C98 C95 59.5(12) . . . . ?
C95 C96 C98 C93 2(2) . . . . ?
C97 C96 C98 C93 176(3) . . . . ?
C94 C96 C98 C93 176(4) . . . . ?
C92 C96 C98 C93 61.7(19) . . . . ?
C93 C96 C98 C91 -116(2) . . . . ?
C95 C96 C98 C91 -114.2(13) . . . . ?
C97 C96 C98 C91 59.9(11) . . . . ?
C94 C96 C98 C91 59(3) . . . . ?
C92 C96 C98 C91 -54.7(8) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1878022'
loop_
_audit_author_name
_audit_author_address
'Kouki Matsubara'
;Fukuoka University
Japan
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C49 H54 N5 Ni'
_chemical_formula_moiety         'C49 H54 N5 Ni'
_chemical_formula_weight         771.66
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.812(3)
_cell_length_b                   21.544(4)
_cell_length_c                   16.480(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.636(4)
_cell_angle_gamma                90.0000
_cell_volume                     4192.1(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10843
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.56
_cell_measurement_temperature    110
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644.00
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_T_max  0.904

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      110
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            63987
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9591
_reflns_number_gt                8886
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1458
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9570
_refine_ls_number_parameters     504
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0628P)²+2.6855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ni1 Ni 0.76232(2) 0.114874(12) 0.309208(16) 0.02270(10) Uani 1.0 4 d . . .
N1 N 0.84022(15) 0.11413(8) 0.13976(10) 0.0210(4) Uani 1.0 4 d . . .
N2 N 0.75340(14) 0.19970(8) 0.16089(10) 0.0212(4) Uani 1.0 4 d . . .
N3 N 0.75147(16) 0.02632(9) 0.33922(11) 0.0280(4) Uani 1.0 4 d . . .
N4 N 0.60062(16) 0.11160(9) 0.33999(11) 0.0279(4) Uani 1.0 4 d . . .
N5 N 0.86965(16) 0.14236(9) 0.39775(11) 0.0268(4) Uani 1.0 4 d . . .
C1 C 0.78190(17) 0.14477(9) 0.19869(12) 0.0218(4) Uani 1.0 4 d . . .
C2 C 0.84982(18) 0.14972(10) 0.06983(12) 0.0244(5) Uani 1.0 4 d . . .
C3 C 0.79552(18) 0.20309(10) 0.08296(12) 0.0235(5) Uani 1.0 4 d . . .
C4 C 0.87044(19) 0.04931(10) 0.14434(12) 0.0238(5) Uani 1.0 4 d . . .
C5 C 0.98431(19) 0.03272(11) 0.15201(13) 0.0273(5) Uani 1.0 4 d . . .
C6 C 1.0102(3) -0.03065(12) 0.15376(15) 0.0352(6) Uani 1.0 4 d . . .
C7 C 0.9259(3) -0.07487(12) 0.14777(15) 0.0388(6) Uani 1.0 4 d . . .
C8 C 0.8134(3) -0.05699(11) 0.13915(14) 0.0332(5) Uani 1.0 4 d . . .
C9 C 0.78277(19) 0.00522(10) 0.13666(13) 0.0265(5) Uani 1.0 4 d . . .
C10 C 1.07860(19) 0.08047(12) 0.15453(14) 0.0303(5) Uani 1.0 4 d . . .
C11 C 1.1657(3) 0.06894(13) 0.22335(16) 0.0396(6) Uani 1.0 4 d . . .
C12 C 1.1358(3) 0.08157(15) 0.07198(16) 0.0451(7) Uani 1.0 4 d . . .
C13 C 0.66056(19) 0.02424(10) 0.12077(13) 0.0275(5) Uani 1.0 4 d . . .
C14 C 0.5740(3) -0.02183(12) 0.15248(15) 0.0357(6) Uani 1.0 4 d . . .
C15 C 0.6396(2) 0.03524(11) 0.02985(14) 0.0308(5) Uani 1.0 4 d . . .
C16 C 0.66934(18) 0.24242(10) 0.18923(13) 0.0240(5) Uani 1.0 4 d . . .
C17 C 0.69989(19) 0.28594(10) 0.24890(13) 0.0266(5) Uani 1.0 4 d . . .
C18 C 0.6160(2) 0.32651(11) 0.27406(15) 0.0325(5) Uani 1.0 4 d . . .
C19 C 0.5073(3) 0.32412(12) 0.24063(16) 0.0360(6) Uani 1.0 4 d . . .
C20 C 0.4794(2) 0.28058(11) 0.18193(15) 0.0339(5) Uani 1.0 4 d . . .
C21 C 0.55965(18) 0.23867(10) 0.15509(14) 0.0272(5) Uani 1.0 4 d . . .
C22 C 0.82002(19) 0.28741(10) 0.28305(13) 0.0269(5) Uani 1.0 4 d . . .
C23 C 0.8294(3) 0.31394(11) 0.36866(13) 0.0333(5) Uani 1.0 4 d . . .
C24 C 0.8990(2) 0.32148(12) 0.22582(14) 0.0334(5) Uani 1.0 4 d . . .
C25 C 0.52453(19) 0.18946(11) 0.09282(14) 0.0298(5) Uani 1.0 4 d . . .
C26 C 0.4877(3) 0.21883(14) 0.01210(17) 0.0478(7) Uani 1.0 4 d . . .
C27 C 0.4313(3) 0.14789(13) 0.12517(18) 0.0422(7) Uani 1.0 4 d . . .
C28 C 0.8380(3) -0.01440(11) 0.34007(14) 0.0326(5) Uani 1.0 4 d . . .
C29 C 0.8308(3) -0.07371(12) 0.37119(15) 0.0397(6) Uani 1.0 4 d . . .
C30 C 0.7289(3) -0.09293(12) 0.40223(17) 0.0457(7) Uani 1.0 4 d . . .
C31 C 0.6384(3) -0.05227(13) 0.40112(16) 0.0427(7) Uani 1.0 4 d . . .
C32 C 0.6523(2) 0.00764(11) 0.37006(13) 0.0323(5) Uani 1.0 4 d . . .
C33 C 0.5650(2) 0.05581(12) 0.36830(13) 0.0313(5) Uani 1.0 4 d . . .
C34 C 0.4550(3) 0.04730(14) 0.39463(16) 0.0414(7) Uani 1.0 4 d . . .
C35 C 0.3800(3) 0.09625(16) 0.39162(16) 0.0466(7) Uani 1.0 4 d . . .
C36 C 0.4173(2) 0.15367(15) 0.36456(15) 0.0404(6) Uani 1.0 4 d . . .
C37 C 0.5272(2) 0.15896(12) 0.33951(14) 0.0332(5) Uani 1.0 4 d . . .
C38 C 0.96932(18) 0.17465(10) 0.40089(13) 0.0263(5) Uani 1.0 4 d . . .
C39 C 1.0264(2) 0.18906(11) 0.32909(15) 0.0320(5) Uani 1.0 4 d . . .
C40 C 1.1214(2) 0.22664(12) 0.32971(17) 0.0379(6) Uani 1.0 4 d . . .
C41 C 1.1667(2) 0.25151(12) 0.40147(19) 0.0415(6) Uani 1.0 4 d . . .
C42 C 1.1144(2) 0.23636(12) 0.47319(17) 0.0386(6) Uani 1.0 4 d . . .
C43 C 1.0192(2) 0.19895(11) 0.47360(15) 0.0318(5) Uani 1.0 4 d . . .
C44 C 0.83351(19) 0.11727(10) 0.47190(13) 0.0252(5) Uani 1.0 4 d . . .
C45 C 0.8944(3) 0.06955(11) 0.51139(14) 0.0326(5) Uani 1.0 4 d . . .
C46 C 0.8542(3) 0.04225(11) 0.58108(15) 0.0364(6) Uani 1.0 4 d . . .
C47 C 0.7542(3) 0.06229(12) 0.61419(14) 0.0379(6) Uani 1.0 4 d . . .
C48 C 0.6939(3) 0.11020(12) 0.57627(15) 0.0345(6) Uani 1.0 4 d . . .
C49 C 0.73284(19) 0.13694(11) 0.50585(13) 0.0287(5) Uani 1.0 4 d . . .
H2 H 0.8877 0.1383 0.0220 0.0293 Uiso 1.0 4 calc R . .
H3 H 0.7873 0.2368 0.0462 0.0282 Uiso 1.0 4 calc R . .
H6 H 1.0870 -0.0434 0.1592 0.0422 Uiso 1.0 4 calc R . .
H7 H 0.9449 -0.1177 0.1496 0.0466 Uiso 1.0 4 calc R . .
H8 H 0.7561 -0.0879 0.1349 0.0399 Uiso 1.0 4 calc R . .
H10 H 1.0438 0.1221 0.1634 0.0364 Uiso 1.0 4 calc R . .
H11A H 1.2216 0.1026 0.2246 0.0475 Uiso 1.0 4 calc R . .
H11B H 1.2040 0.0293 0.2144 0.0475 Uiso 1.0 4 calc R . .
H11C H 1.1272 0.0676 0.2752 0.0475 Uiso 1.0 4 calc R . .
H12A H 1.0789 0.0900 0.0290 0.0541 Uiso 1.0 4 calc R . .
H12B H 1.1713 0.0413 0.0622 0.0541 Uiso 1.0 4 calc R . .
H12C H 1.1938 0.1141 0.0721 0.0541 Uiso 1.0 4 calc R . .
H13 H 0.6486 0.0647 0.1491 0.0330 Uiso 1.0 4 calc R . .
H14A H 0.5918 -0.0310 0.2097 0.0428 Uiso 1.0 4 calc R . .
H14B H 0.5768 -0.0602 0.1207 0.0428 Uiso 1.0 4 calc R . .
H14C H 0.4980 -0.0038 0.1474 0.0428 Uiso 1.0 4 calc R . .
H15A H 0.6954 0.0649 0.0102 0.0369 Uiso 1.0 4 calc R . .
H15B H 0.5632 0.0520 0.0205 0.0369 Uiso 1.0 4 calc R . .
H15C H 0.6468 -0.0041 0.0006 0.0369 Uiso 1.0 4 calc R . .
H18 H 0.6338 0.3564 0.3149 0.0390 Uiso 1.0 4 calc R . .
H19 H 0.4516 0.3526 0.2581 0.0432 Uiso 1.0 4 calc R . .
H20 H 0.4044 0.2792 0.1596 0.0406 Uiso 1.0 4 calc R . .
H22 H 0.8467 0.2434 0.2863 0.0323 Uiso 1.0 4 calc R . .
H23A H 0.9066 0.3080 0.3905 0.0400 Uiso 1.0 4 calc R . .
H23B H 0.7759 0.2925 0.4034 0.0400 Uiso 1.0 4 calc R . .
H23C H 0.8115 0.3584 0.3672 0.0400 Uiso 1.0 4 calc R . .
H24A H 0.9776 0.3166 0.2455 0.0401 Uiso 1.0 4 calc R . .
H24B H 0.8794 0.3657 0.2243 0.0401 Uiso 1.0 4 calc R . .
H24C H 0.8906 0.3039 0.1711 0.0401 Uiso 1.0 4 calc R . .
H25 H 0.5920 0.1628 0.0830 0.0357 Uiso 1.0 4 calc R . .
H26A H 0.5485 0.2455 -0.0072 0.0573 Uiso 1.0 4 calc R . .
H26B H 0.4194 0.2437 0.0195 0.0573 Uiso 1.0 4 calc R . .
H26C H 0.4717 0.1861 -0.0279 0.0573 Uiso 1.0 4 calc R . .
H27A H 0.3640 0.1729 0.1353 0.0506 Uiso 1.0 4 calc R . .
H27B H 0.4579 0.1284 0.1759 0.0506 Uiso 1.0 4 calc R . .
H27C H 0.4124 0.1157 0.0851 0.0506 Uiso 1.0 4 calc R . .
H28 H 0.9078 -0.0016 0.3181 0.0391 Uiso 1.0 4 calc R . .
H29 H 0.8943 -0.1008 0.3713 0.0476 Uiso 1.0 4 calc R . .
H30 H 0.7214 -0.1335 0.4240 0.0549 Uiso 1.0 4 calc R . .
H31 H 0.5674 -0.0649 0.4213 0.0512 Uiso 1.0 4 calc R . .
H34 H 0.4319 0.0080 0.4145 0.0497 Uiso 1.0 4 calc R . .
H35 H 0.3041 0.0909 0.4078 0.0559 Uiso 1.0 4 calc R . .
H36 H 0.3680 0.1885 0.3634 0.0484 Uiso 1.0 4 calc R . .
H37 H 0.5521 0.1983 0.3209 0.0398 Uiso 1.0 4 calc R . .
H39 H 0.9987 0.1725 0.2789 0.0384 Uiso 1.0 4 calc R . .
H40 H 1.1566 0.2357 0.2799 0.0455 Uiso 1.0 4 calc R . .
H41 H 1.2311 0.2779 0.4014 0.0498 Uiso 1.0 4 calc R . .
H42 H 1.1446 0.2520 0.5231 0.0463 Uiso 1.0 4 calc R . .
H43 H 0.9863 0.1892 0.5240 0.0382 Uiso 1.0 4 calc R . .
H45 H 0.9640 0.0558 0.4901 0.0391 Uiso 1.0 4 calc R . .
H46 H 0.8958 0.0095 0.6064 0.0437 Uiso 1.0 4 calc R . .
H47 H 0.7271 0.0436 0.6621 0.0455 Uiso 1.0 4 calc R . .
H48 H 0.6256 0.1247 0.5988 0.0414 Uiso 1.0 4 calc R . .
H49 H 0.6902 0.1692 0.4803 0.0344 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 N3 1.976(2) yes . .
Ni1 N4 1.991(2) yes . .
Ni1 N5 1.9954(19) yes . .
Ni1 C1 1.952(2) yes . .
N1 C1 1.375(3) yes . .
N1 C2 1.392(3) yes . .
N1 C4 1.443(3) yes . .
N2 C1 1.375(3) yes . .
N2 C3 1.392(3) yes . .
N2 C16 1.441(3) yes . .
N3 C28 1.347(4) yes . .
N3 C32 1.352(3) yes . .
N4 C33 1.360(4) yes . .
N4 C37 1.339(4) yes . .
N5 C38 1.367(3) yes . .
N5 C44 1.413(3) yes . .
C2 C3 1.337(3) yes . .
C4 C5 1.394(4) yes . .
C4 C9 1.408(4) yes . .
C5 C6 1.399(4) yes . .
C5 C10 1.516(4) yes . .
C6 C7 1.380(4) yes . .
C7 C8 1.387(4) yes . .
C8 C9 1.388(4) yes . .
C9 C13 1.516(4) yes . .
C10 C11 1.529(4) yes . .
C10 C12 1.537(4) yes . .
C13 C14 1.528(4) yes . .
C13 C15 1.530(4) yes . .
C16 C17 1.399(3) yes . .
C16 C21 1.400(3) yes . .
C17 C18 1.393(4) yes . .
C17 C22 1.512(4) yes . .
C18 C19 1.384(4) yes . .
C19 C20 1.381(4) yes . .
C20 C21 1.390(4) yes . .
C21 C25 1.525(4) yes . .
C22 C23 1.523(3) yes . .
C22 C24 1.533(4) yes . .
C25 C26 1.525(4) yes . .
C25 C27 1.527(4) yes . .
C28 C29 1.380(4) yes . .
C29 C30 1.384(5) yes . .
C30 C31 1.382(5) yes . .
C31 C32 1.400(4) yes . .
C32 C33 1.463(4) yes . .
C33 C34 1.393(4) yes . .
C34 C35 1.377(5) yes . .
C35 C36 1.391(5) yes . .
C36 C37 1.378(4) yes . .
C38 C39 1.413(4) yes . .
C38 C43 1.420(4) yes . .
C39 C40 1.384(4) yes . .
C40 C41 1.391(4) yes . .
C41 C42 1.388(4) yes . .
C42 C43 1.383(4) yes . .
C44 C45 1.404(4) yes . .
C44 C49 1.395(4) yes . .
C45 C46 1.386(4) yes . .
C46 C47 1.385(4) yes . .
C47 C48 1.392(4) yes . .
C48 C49 1.386(4) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 1.000 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13 1.000 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22 1.000 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25 1.000 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N3 Ni1 N4 80.36(8) yes . . .
N3 Ni1 N5 98.50(8) yes . . .
N3 Ni1 C1 124.22(8) yes . . .
N4 Ni1 N5 114.72(8) yes . . .
N4 Ni1 C1 112.92(8) yes . . .
N5 Ni1 C1 119.65(8) yes . . .
C1 N1 C2 112.00(17) yes . . .
C1 N1 C4 123.76(17) yes . . .
C2 N1 C4 123.42(17) yes . . .
C1 N2 C3 111.95(17) yes . . .
C1 N2 C16 124.39(17) yes . . .
C3 N2 C16 122.21(17) yes . . .
Ni1 N3 C28 125.22(16) yes . . .
Ni1 N3 C32 116.40(16) yes . . .
C28 N3 C32 117.9(2) yes . . .
Ni1 N4 C33 115.27(16) yes . . .
Ni1 N4 C37 126.69(17) yes . . .
C33 N4 C37 117.9(2) yes . . .
Ni1 N5 C38 135.00(15) yes . . .
Ni1 N5 C44 108.51(14) yes . . .
C38 N5 C44 116.29(18) yes . . .
Ni1 C1 N1 125.14(15) yes . . .
Ni1 C1 N2 132.29(15) yes . . .
N1 C1 N2 102.37(17) yes . . .
N1 C2 C3 106.80(18) yes . . .
N2 C3 C2 106.85(18) yes . . .
N1 C4 C5 119.3(2) yes . . .
N1 C4 C9 117.90(19) yes . . .
C5 C4 C9 122.7(2) yes . . .
C4 C5 C6 117.5(3) yes . . .
C4 C5 C10 122.3(2) yes . . .
C6 C5 C10 120.1(2) yes . . .
C5 C6 C7 121.0(3) yes . . .
C6 C7 C8 120.2(3) yes . . .
C7 C8 C9 121.3(3) yes . . .
C4 C9 C8 117.3(2) yes . . .
C4 C9 C13 121.8(2) yes . . .
C8 C9 C13 120.8(2) yes . . .
C5 C10 C11 112.8(2) yes . . .
C5 C10 C12 109.1(2) yes . . .
C11 C10 C12 110.8(2) yes . . .
C9 C13 C14 114.11(19) yes . . .
C9 C13 C15 109.73(19) yes . . .
C14 C13 C15 110.15(19) yes . . .
N2 C16 C17 119.31(19) yes . . .
N2 C16 C21 118.11(19) yes . . .
C17 C16 C21 122.6(2) yes . . .
C16 C17 C18 117.3(2) yes . . .
C16 C17 C22 119.8(2) yes . . .
C18 C17 C22 123.0(2) yes . . .
C17 C18 C19 121.2(3) yes . . .
C18 C19 C20 120.3(3) yes . . .
C19 C20 C21 120.9(3) yes . . .
C16 C21 C20 117.8(2) yes . . .
C16 C21 C25 122.8(2) yes . . .
C20 C21 C25 119.4(2) yes . . .
C17 C22 C23 113.26(19) yes . . .
C17 C22 C24 111.25(18) yes . . .
C23 C22 C24 111.16(19) yes . . .
C21 C25 C26 111.3(2) yes . . .
C21 C25 C27 111.0(2) yes . . .
C26 C25 C27 111.0(2) yes . . .
N3 C28 C29 123.5(3) yes . . .
C28 C29 C30 118.6(3) yes . . .
C29 C30 C31 119.1(3) yes . . .
C30 C31 C32 119.4(3) yes . . .
N3 C32 C31 121.6(3) yes . . .
N3 C32 C33 113.5(2) yes . . .
C31 C32 C33 124.9(3) yes . . .
N4 C33 C32 114.1(2) yes . . .
N4 C33 C34 121.6(3) yes . . .
C32 C33 C34 124.3(3) yes . . .
C33 C34 C35 119.5(3) yes . . .
C34 C35 C36 118.9(3) yes . . .
C35 C36 C37 118.6(3) yes . . .
N4 C37 C36 123.4(3) yes . . .
N5 C38 C39 120.7(2) yes . . .
N5 C38 C43 123.8(2) yes . . .
C39 C38 C43 115.4(2) yes . . .
C38 C39 C40 121.9(3) yes . . .
C39 C40 C41 121.6(3) yes . . .
C40 C41 C42 117.6(3) yes . . .
C41 C42 C43 121.5(3) yes . . .
C38 C43 C42 121.9(3) yes . . .
N5 C44 C45 121.2(2) yes . . .
N5 C44 C49 120.8(2) yes . . .
C45 C44 C49 117.9(2) yes . . .
C44 C45 C46 120.8(3) yes . . .
C45 C46 C47 120.7(3) yes . . .
C46 C47 C48 119.1(3) yes . . .
C47 C48 C49 120.4(3) yes . . .
C44 C49 C48 121.1(3) yes . . .
N1 C2 H2 126.598 no . . .
C3 C2 H2 126.606 no . . .
N2 C3 H3 126.580 no . . .
C2 C3 H3 126.573 no . . .
C5 C6 H6 119.487 no . . .
C7 C6 H6 119.507 no . . .
C6 C7 H7 119.885 no . . .
C8 C7 H7 119.898 no . . .
C7 C8 H8 119.366 no . . .
C9 C8 H8 119.381 no . . .
C5 C10 H10 107.965 no . . .
C11 C10 H10 107.966 no . . .
C12 C10 H10 107.957 no . . .
C10 C11 H11A 109.465 no . . .
C10 C11 H11B 109.467 no . . .
C10 C11 H11C 109.469 no . . .
H11A C11 H11B 109.469 no . . .
H11A C11 H11C 109.474 no . . .
H11B C11 H11C 109.484 no . . .
C10 C12 H12A 109.478 no . . .
C10 C12 H12B 109.475 no . . .
C10 C12 H12C 109.477 no . . .
H12A C12 H12B 109.469 no . . .
H12A C12 H12C 109.468 no . . .
H12B C12 H12C 109.461 no . . .
C9 C13 H13 107.537 no . . .
C14 C13 H13 107.527 no . . .
C15 C13 H13 107.532 no . . .
C13 C14 H14A 109.477 no . . .
C13 C14 H14B 109.471 no . . .
C13 C14 H14C 109.475 no . . .
H14A C14 H14B 109.465 no . . .
H14A C14 H14C 109.469 no . . .
H14B C14 H14C 109.470 no . . .
C13 C15 H15A 109.470 no . . .
C13 C15 H15B 109.474 no . . .
C13 C15 H15C 109.468 no . . .
H15A C15 H15B 109.480 no . . .
H15A C15 H15C 109.476 no . . .
H15B C15 H15C 109.459 no . . .
C17 C18 H18 119.409 no . . .
C19 C18 H18 119.400 no . . .
C18 C19 H19 119.859 no . . .
C20 C19 H19 119.850 no . . .
C19 C20 H20 119.570 no . . .
C21 C20 H20 119.559 no . . .
C17 C22 H22 106.929 no . . .
C23 C22 H22 106.918 no . . .
C24 C22 H22 106.925 no . . .
C22 C23 H23A 109.468 no . . .
C22 C23 H23B 109.482 no . . .
C22 C23 H23C 109.471 no . . .
H23A C23 H23B 109.480 no . . .
H23A C23 H23C 109.460 no . . .
H23B C23 H23C 109.466 no . . .
C22 C24 H24A 109.477 no . . .
C22 C24 H24B 109.478 no . . .
C22 C24 H24C 109.476 no . . .
H24A C24 H24B 109.456 no . . .
H24A C24 H24C 109.472 no . . .
H24B C24 H24C 109.469 no . . .
C21 C25 H25 107.803 no . . .
C26 C25 H25 107.798 no . . .
C27 C25 H25 107.810 no . . .
C25 C26 H26A 109.483 no . . .
C25 C26 H26B 109.478 no . . .
C25 C26 H26C 109.467 no . . .
H26A C26 H26B 109.476 no . . .
H26A C26 H26C 109.466 no . . .
H26B C26 H26C 109.457 no . . .
C25 C27 H27A 109.464 no . . .
C25 C27 H27B 109.463 no . . .
C25 C27 H27C 109.466 no . . .
H27A C27 H27B 109.481 no . . .
H27A C27 H27C 109.474 no . . .
H27B C27 H27C 109.479 no . . .
N3 C28 H28 118.263 no . . .
C29 C28 H28 118.278 no . . .
C28 C29 H29 120.710 no . . .
C30 C29 H29 120.712 no . . .
C29 C30 H30 120.466 no . . .
C31 C30 H30 120.473 no . . .
C30 C31 H31 120.306 no . . .
C32 C31 H31 120.302 no . . .
C33 C34 H34 120.251 no . . .
C35 C34 H34 120.246 no . . .
C34 C35 H35 120.555 no . . .
C36 C35 H35 120.533 no . . .
C35 C36 H36 120.685 no . . .
C37 C36 H36 120.685 no . . .
N4 C37 H37 118.292 no . . .
C36 C37 H37 118.281 no . . .
C38 C39 H39 119.041 no . . .
C40 C39 H39 119.039 no . . .
C39 C40 H40 119.222 no . . .
C41 C40 H40 119.206 no . . .
C40 C41 H41 121.195 no . . .
C42 C41 H41 121.179 no . . .
C41 C42 H42 119.247 no . . .
C43 C42 H42 119.247 no . . .
C38 C43 H43 119.050 no . . .
C42 C43 H43 119.047 no . . .
C44 C45 H45 119.615 no . . .
C46 C45 H45 119.611 no . . .
C45 C46 H46 119.651 no . . .
C47 C46 H46 119.652 no . . .
C46 C47 H47 120.475 no . . .
C48 C47 H47 120.466 no . . .
C47 C48 H48 119.792 no . . .
C49 C48 H48 119.792 no . . .
C44 C49 H49 119.438 no . . .
C48 C49 H49 119.434 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N3 Ni1 N4 C33 2.95(12) no . . . .
N3 Ni1 N4 C37 179.18(16) no . . . .
N4 Ni1 N3 C28 -176.87(15) no . . . .
N4 Ni1 N3 C32 -4.89(12) no . . . .
N3 Ni1 N5 C38 128.90(18) no . . . .
N3 Ni1 N5 C44 -45.61(12) no . . . .
N5 Ni1 N3 C28 -63.07(15) no . . . .
N5 Ni1 N3 C32 108.91(13) no . . . .
N3 Ni1 C1 N1 -32.06(19) no . . . .
N3 Ni1 C1 N2 153.91(15) no . . . .
C1 Ni1 N3 C28 71.89(17) no . . . .
C1 Ni1 N3 C32 -116.12(13) no . . . .
N4 Ni1 N5 C38 -147.85(16) no . . . .
N4 Ni1 N5 C44 37.63(14) no . . . .
N5 Ni1 N4 C33 -92.03(13) no . . . .
N5 Ni1 N4 C37 84.20(16) no . . . .
N4 Ni1 C1 N1 -125.94(15) no . . . .
N4 Ni1 C1 N2 60.03(19) no . . . .
C1 Ni1 N4 C33 126.15(12) no . . . .
C1 Ni1 N4 C37 -57.61(17) no . . . .
N5 Ni1 C1 N1 94.31(16) no . . . .
N5 Ni1 C1 N2 -79.72(19) no . . . .
C1 Ni1 N5 C38 -8.8(3) no . . . .
C1 Ni1 N5 C44 176.70(10) no . . . .
C1 N1 C2 C3 -1.2(3) no . . . .
C2 N1 C1 Ni1 -173.72(15) no . . . .
C2 N1 C1 N2 1.8(2) no . . . .
C1 N1 C4 C5 -113.4(2) no . . . .
C1 N1 C4 C9 69.7(3) no . . . .
C4 N1 C1 Ni1 16.3(3) no . . . .
C4 N1 C1 N2 -168.18(17) no . . . .
C2 N1 C4 C5 77.7(3) no . . . .
C2 N1 C4 C9 -99.1(3) no . . . .
C4 N1 C2 C3 168.75(17) no . . . .
C1 N2 C3 C2 1.0(3) no . . . .
C3 N2 C1 Ni1 173.33(16) no . . . .
C3 N2 C1 N1 -1.7(2) no . . . .
C1 N2 C16 C17 84.2(3) no . . . .
C1 N2 C16 C21 -96.2(3) no . . . .
C16 N2 C1 Ni1 -20.2(3) no . . . .
C16 N2 C1 N1 164.79(16) no . . . .
C3 N2 C16 C17 -110.7(2) no . . . .
C3 N2 C16 C21 69.0(3) no . . . .
C16 N2 C3 C2 -165.79(16) no . . . .
Ni1 N3 C28 C29 171.40(14) no . . . .
Ni1 N3 C32 C31 -173.41(13) no . . . .
Ni1 N3 C32 C33 5.8(3) no . . . .
C28 N3 C32 C31 -0.8(3) no . . . .
C28 N3 C32 C33 178.39(17) no . . . .
C32 N3 C28 C29 -0.5(4) no . . . .
Ni1 N4 C33 C32 -0.8(3) no . . . .
Ni1 N4 C33 C34 177.84(13) no . . . .
Ni1 N4 C37 C36 -177.51(13) no . . . .
C33 N4 C37 C36 -1.4(4) no . . . .
C37 N4 C33 C32 -177.33(17) no . . . .
C37 N4 C33 C34 1.3(3) no . . . .
Ni1 N5 C38 C39 -9.1(4) no . . . .
Ni1 N5 C38 C43 167.17(14) no . . . .
Ni1 N5 C44 C45 108.97(17) no . . . .
Ni1 N5 C44 C49 -67.6(2) no . . . .
C38 N5 C44 C45 -66.7(3) no . . . .
C38 N5 C44 C49 116.7(2) no . . . .
C44 N5 C38 C39 165.13(17) no . . . .
C44 N5 C38 C43 -18.6(3) no . . . .
N1 C2 C3 N2 0.1(3) no . . . .
N1 C4 C5 C6 -178.10(16) no . . . .
N1 C4 C5 C10 -0.9(3) no . . . .
N1 C4 C9 C8 178.43(16) no . . . .
N1 C4 C9 C13 2.4(3) no . . . .
C5 C4 C9 C8 1.7(3) no . . . .
C5 C4 C9 C13 -174.37(18) no . . . .
C9 C4 C5 C6 -1.4(3) no . . . .
C9 C4 C5 C10 175.77(18) no . . . .
C4 C5 C6 C7 0.2(4) no . . . .
C4 C5 C10 C11 132.7(2) no . . . .
C4 C5 C10 C12 -103.6(3) no . . . .
C6 C5 C10 C11 -50.2(3) no . . . .
C6 C5 C10 C12 73.5(3) no . . . .
C10 C5 C6 C7 -177.00(19) no . . . .
C5 C6 C7 C8 0.6(4) no . . . .
C6 C7 C8 C9 -0.3(4) no . . . .
C7 C8 C9 C4 -0.8(4) no . . . .
C7 C8 C9 C13 175.28(19) no . . . .
C4 C9 C13 C14 -152.77(18) no . . . .
C4 C9 C13 C15 83.1(3) no . . . .
C8 C9 C13 C14 31.3(3) no . . . .
C8 C9 C13 C15 -92.9(3) no . . . .
N2 C16 C17 C18 179.63(16) no . . . .
N2 C16 C17 C22 -0.3(3) no . . . .
N2 C16 C21 C20 -179.14(17) no . . . .
N2 C16 C21 C25 3.2(3) no . . . .
C17 C16 C21 C20 0.5(4) no . . . .
C17 C16 C21 C25 -177.16(18) no . . . .
C21 C16 C17 C18 -0.0(3) no . . . .
C21 C16 C17 C22 -179.94(18) no . . . .
C16 C17 C18 C19 -0.7(4) no . . . .
C16 C17 C22 C23 -154.05(18) no . . . .
C16 C17 C22 C24 79.9(3) no . . . .
C18 C17 C22 C23 26.0(3) no . . . .
C18 C17 C22 C24 -100.0(3) no . . . .
C22 C17 C18 C19 179.27(19) no . . . .
C17 C18 C19 C20 0.8(4) no . . . .
C18 C19 C20 C21 -0.3(4) no . . . .
C19 C20 C21 C16 -0.4(4) no . . . .
C19 C20 C21 C25 177.4(2) no . . . .
C16 C21 C25 C26 -117.9(3) no . . . .
C16 C21 C25 C27 117.9(3) no . . . .
C20 C21 C25 C26 64.4(3) no . . . .
C20 C21 C25 C27 -59.7(3) no . . . .
N3 C28 C29 C30 0.9(4) no . . . .
C28 C29 C30 C31 -0.1(4) no . . . .
C29 C30 C31 C32 -1.1(4) no . . . .
C30 C31 C32 N3 1.6(4) no . . . .
C30 C31 C32 C33 -177.5(2) no . . . .
N3 C32 C33 N4 -3.2(3) no . . . .
N3 C32 C33 C34 178.22(18) no . . . .
C31 C32 C33 N4 175.9(2) no . . . .
C31 C32 C33 C34 -2.6(4) no . . . .
N4 C33 C34 C35 0.4(4) no . . . .
C32 C33 C34 C35 178.8(2) no . . . .
C33 C34 C35 C36 -2.0(4) no . . . .
C34 C35 C36 C37 1.9(4) no . . . .
C35 C36 C37 N4 -0.2(4) no . . . .
N5 C38 C39 C40 173.73(19) no . . . .
N5 C38 C43 C42 -173.72(19) no . . . .
C39 C38 C43 C42 2.7(3) no . . . .
C43 C38 C39 C40 -2.8(3) no . . . .
C38 C39 C40 C41 0.9(4) no . . . .
C39 C40 C41 C42 1.2(4) no . . . .
C40 C41 C42 C43 -1.3(4) no . . . .
C41 C42 C43 C38 -0.7(4) no . . . .
N5 C44 C45 C46 -175.49(18) no . . . .
N5 C44 C49 C48 176.54(18) no . . . .
C45 C44 C49 C48 -0.1(4) no . . . .
C49 C44 C45 C46 1.2(4) no . . . .
C44 C45 C46 C47 -1.3(4) no . . . .
C45 C46 C47 C48 0.3(4) no . . . .
C46 C47 C48 C49 0.7(4) no . . . .
C47 C48 C49 C44 -0.8(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ni1 C4 3.348(3) no . .
Ni1 C16 3.542(3) no . .
Ni1 C39 3.512(3) no . .
Ni1 C49 3.304(3) no . .
N1 C10 2.911(3) no . .
N1 C13 2.883(3) no . .
N1 C15 3.397(3) no . .
N1 C16 3.532(3) no . .
N2 C4 3.536(3) no . .
N2 C22 2.855(3) no . .
N2 C24 3.299(3) no . .
N2 C25 2.906(3) no . .
N3 C4 3.577(3) no . .
N3 C9 3.400(3) no . .
N3 C30 2.787(4) no . .
N3 C44 3.072(3) no . .
N3 C45 3.391(3) no . .
N4 C35 2.784(4) no . .
N4 C44 3.459(3) no . .
N4 C49 3.157(3) no . .
N5 C28 3.525(4) no . .
C1 C5 3.499(3) no . .
C1 C9 3.176(3) no . .
C1 C13 3.216(3) no . .
C1 C17 3.304(3) no . .
C1 C21 3.375(3) no . .
C1 C22 3.398(3) no . .
C1 C25 3.593(3) no . .
C2 C5 3.254(4) no . .
C2 C9 3.403(3) no . .
C2 C10 3.356(4) no . .
C2 C15 3.548(4) no . .
C2 C16 3.556(3) no . .
C3 C4 3.568(3) no . .
C3 C17 3.481(3) no . .
C3 C21 3.155(3) no . .
C3 C25 3.223(4) no . .
C4 C7 2.754(4) no . .
C4 C12 3.456(4) no . .
C4 C15 3.285(4) no . .
C4 C28 3.536(4) no . .
C5 C8 2.799(4) no . .
C6 C9 2.802(4) no . .
C6 C11 3.028(4) no . .
C6 C12 3.159(4) no . .
C8 C14 2.941(4) no . .
C8 C15 3.346(4) no . .
C8 C28 3.440(4) no . .
C9 C28 3.423(4) no . .
C11 C39 3.550(4) no . .
C16 C19 2.752(4) no . .
C16 C24 3.245(4) no . .
C16 C37 3.525(4) no . .
C17 C20 2.802(4) no . .
C18 C21 2.792(4) no . .
C18 C23 2.938(4) no . .
C18 C24 3.460(4) no . .
C20 C26 3.103(4) no . .
C20 C27 3.056(4) no . .
C21 C37 3.521(4) no . .
C22 C38 3.548(3) no . .
C22 C39 3.302(4) no . .
C23 C38 3.460(4) no . .
C28 C31 2.715(4) no . .
C28 C44 3.574(4) no . .
C28 C45 3.403(4) no . .
C29 C32 2.741(4) no . .
C31 C34 3.048(4) no . .
C32 C44 3.574(4) no . .
C33 C36 2.736(4) no . .
C33 C49 3.445(4) no . .
C34 C37 2.717(4) no . .
C38 C41 2.859(4) no . .
C38 C45 3.053(4) no . .
C38 C49 3.425(4) no . .
C39 C42 2.760(4) no . .
C40 C43 2.757(4) no . .
C43 C44 2.812(4) no . .
C43 C45 3.223(4) no . .
C44 C47 2.812(4) no . .
C45 C48 2.769(4) no . .
C46 C49 2.766(4) no . .
C2 C23 3.408(3) no . 4_554
C3 C23 3.584(3) no . 4_554
C8 C12 3.587(4) no . 3_755
C12 C8 3.587(4) no . 3_755
C23 C2 3.408(3) no . 4_555
C23 C3 3.584(3) no . 4_555
C24 C47 3.522(4) no . 4_554
C31 C34 3.574(4) no . 3_656
C31 C35 3.557(4) no . 3_656
C34 C31 3.574(4) no . 3_656
C34 C47 3.418(4) no . 3_656
C35 C31 3.557(4) no . 3_656
C47 C24 3.522(4) no . 4_555
C47 C34 3.418(4) no . 3_656
Ni1 H13 3.1201 no . .
Ni1 H22 2.9707 no . .
Ni1 H28 3.0427 no . .
Ni1 H37 3.0753 no . .
Ni1 H39 3.1092 no . .
Ni1 H49 3.1908 no . .
N1 H3 3.1152 no . .
N1 H10 2.4309 no . .
N1 H12A 3.4422 no . .
N1 H13 2.5106 no . .
N1 H15A 2.8985 no . .
N1 H25 3.2266 no . .
N1 H39 3.1782 no . .
N2 H2 3.1166 no . .
N2 H13 3.1656 no . .
N2 H22 2.4992 no . .
N2 H24C 2.7715 no . .
N2 H25 2.4028 no . .
N2 H39 3.4935 no . .
N3 H13 3.4291 no . .
N3 H14A 3.0679 no . .
N3 H29 3.2511 no . .
N3 H31 3.2526 no . .
N3 H45 3.5400 no . .
N4 H13 3.3678 no . .
N4 H27B 3.1657 no . .
N4 H34 3.2552 no . .
N4 H36 3.2413 no . .
N4 H49 2.8049 no . .
N5 H22 2.8557 no . .
N5 H23A 3.5987 no . .
N5 H23B 3.4210 no . .
N5 H28 3.4032 no . .
N5 H39 2.5983 no . .
N5 H43 2.6613 no . .
N5 H45 2.6341 no . .
N5 H49 2.6154 no . .
C1 H2 3.2046 no . .
C1 H3 3.2040 no . .
C1 H10 3.2012 no . .
C1 H13 2.4602 no . .
C1 H22 2.6694 no . .
C1 H25 2.9278 no . .
C1 H39 2.9106 no . .
C2 H10 2.7887 no . .
C2 H12A 3.0880 no . .
C2 H13 3.3003 no . .
C2 H15A 2.7439 no . .
C2 H25 3.0716 no . .
C3 H15A 3.4085 no . .
C3 H22 3.4985 no . .
C3 H24C 2.8282 no . .
C3 H25 2.5554 no . .
C3 H26A 3.3629 no . .
C4 H2 2.7941 no . .
C4 H6 3.2497 no . .
C4 H8 3.2517 no . .
C4 H10 2.5916 no . .
C4 H12A 3.2737 no . .
C4 H13 2.6447 no . .
C4 H15A 3.0024 no . .
C4 H28 3.0865 no . .
C5 H2 3.3060 no . .
C5 H7 3.2738 no . .
C5 H11A 3.3699 no . .
C5 H11B 2.7648 no . .
C5 H11C 2.7095 no . .
C5 H12A 2.6486 no . .
C5 H12B 2.7004 no . .
C5 H12C 3.3340 no . .
C5 H28 2.9997 no . .
C6 H8 3.2514 no . .
C6 H10 3.3190 no . .
C6 H11B 2.7885 no . .
C6 H11C 3.1996 no . .
C6 H12A 3.4268 no . .
C6 H12B 2.9092 no . .
C6 H28 3.0623 no . .
C7 H28 3.2327 no . .
C8 H6 3.2533 no . .
C8 H13 3.2713 no . .
C8 H14A 2.9476 no . .
C8 H14B 2.8031 no . .
C8 H15C 3.1816 no . .
C8 H28 3.3432 no . .
C9 H7 3.2715 no . .
C9 H14A 2.7024 no . .
C9 H14B 2.8182 no . .
C9 H14C 3.3791 no . .
C9 H15A 2.6344 no . .
C9 H15B 3.3350 no . .
C9 H15C 2.7277 no . .
C9 H28 3.3002 no . .
C10 H2 3.3360 no . .
C10 H6 2.6720 no . .
C10 H39 3.0219 no . .
C11 H6 2.7904 no . .
C11 H12A 3.3663 no . .
C11 H12B 2.7250 no . .
C11 H12C 2.7047 no . .
C11 H39 3.1313 no . .
C12 H2 3.2600 no . .
C12 H6 3.1136 no . .
C12 H11A 2.7216 no . .
C12 H11B 2.7045 no . .
C12 H11C 3.3676 no . .
C13 H8 2.6741 no . .
C13 H25 3.1502 no . .
C13 H27B 3.4227 no . .
C13 H27C 3.5668 no . .
C14 H8 2.6026 no . .
C14 H15A 3.3525 no . .
C14 H15B 2.6942 no . .
C14 H15C 2.6963 no . .
C14 H27B 3.5403 no . .
C15 H8 3.4340 no . .
C15 H14A 3.3520 no . .
C15 H14B 2.6628 no . .
C15 H14C 2.7278 no . .
C15 H25 2.9431 no . .
C15 H27C 3.3429 no . .
C16 H3 2.7750 no . .
C16 H18 3.2468 no . .
C16 H20 3.2514 no . .
C16 H22 2.5998 no . .
C16 H24C 2.9527 no . .
C16 H25 2.5984 no . .
C16 H26A 3.5010 no . .
C16 H27B 3.5058 no . .
C16 H37 2.7758 no . .
C17 H19 3.2725 no . .
C17 H23A 3.3631 no . .
C17 H23B 2.6794 no . .
C17 H23C 2.7973 no . .
C17 H24A 3.3487 no . .
C17 H24B 2.7681 no . .
C17 H24C 2.6516 no . .
C17 H37 2.8536 no . .
C18 H20 3.2517 no . .
C18 H22 3.2617 no . .
C18 H23B 2.9014 no . .
C18 H23C 2.8205 no . .
C18 H24B 3.3484 no . .
C18 H37 2.9722 no . .
C19 H37 3.0568 no . .
C20 H18 3.2501 no . .
C20 H25 3.3155 no . .
C20 H26A 3.3311 no . .
C20 H26B 2.8618 no . .
C20 H27A 2.7874 no . .
C20 H27B 3.2901 no . .
C20 H37 3.0030 no . .
C21 H3 3.2753 no . .
C21 H19 3.2646 no . .
C21 H26A 2.6781 no . .
C21 H26B 2.7456 no . .
C21 H26C 3.3583 no . .
C21 H27A 2.7225 no . .
C21 H27B 2.6892 no . .
C21 H27C 3.3564 no . .
C21 H37 2.8722 no . .
C22 H18 2.7182 no . .
C22 H39 3.2560 no . .
C23 H18 2.6153 no . .
C23 H24A 2.7198 no . .
C23 H24B 2.7079 no . .
C23 H24C 3.3618 no . .
C24 H18 3.5779 no . .
C24 H23A 2.7280 no . .
C24 H23B 3.3634 no . .
C24 H23C 2.6952 no . .
C24 H39 3.5214 no . .
C25 H3 3.3764 no . .
C25 H13 3.1874 no . .
C25 H15B 3.2304 no . .
C25 H20 2.6557 no . .
C26 H3 3.5874 no . .
C26 H20 2.9507 no . .
C26 H27A 2.7210 no . .
C26 H27B 3.3566 no . .
C26 H27C 2.6906 no . .
C27 H13 3.1462 no . .
C27 H14C 3.3787 no . .
C27 H15B 3.1346 no . .
C27 H20 2.9052 no . .
C27 H26A 3.3574 no . .
C27 H26B 2.7017 no . .
C27 H26C 2.7089 no . .
C28 H14A 3.5848 no . .
C28 H30 3.2410 no . .
C28 H45 3.2256 no . .
C29 H31 3.2462 no . .
C30 H28 3.2283 no . .
C31 H14A 3.2199 no . .
C31 H29 3.2485 no . .
C31 H34 2.7777 no . .
C32 H14A 2.8430 no . .
C32 H28 3.1668 no . .
C32 H30 3.2650 no . .
C32 H34 2.7238 no . .
C33 H14A 3.2373 no . .
C33 H31 2.7422 no . .
C33 H35 3.2569 no . .
C33 H37 3.1693 no . .
C33 H49 3.3776 no . .
C34 H31 2.7860 no . .
C34 H36 3.2480 no . .
C35 H37 3.2333 no . .
C36 H27B 3.2055 no . .
C36 H34 3.2472 no . .
C37 H27B 2.8712 no . .
C37 H35 3.2448 no . .
C37 H49 2.9810 no . .
C38 H22 2.7749 no . .
C38 H23A 2.9715 no . .
C38 H23B 3.4165 no . .
C38 H40 3.2935 no . .
C38 H42 3.2998 no . .
C38 H45 2.9540 no . .
C38 H49 3.5831 no . .
C39 H10 3.1002 no . .
C39 H11A 3.4613 no . .
C39 H11C 3.0194 no . .
C39 H22 2.5078 no . .
C39 H23A 3.1110 no . .
C39 H24A 3.1208 no . .
C39 H41 3.2811 no . .
C39 H43 3.2597 no . .
C40 H11A 3.4153 no . .
C40 H11C 3.5439 no . .
C40 H22 3.3228 no . .
C40 H23A 3.2651 no . .
C40 H24A 2.9046 no . .
C40 H42 3.2382 no . .
C41 H23A 3.3045 no . .
C41 H39 3.2688 no . .
C41 H43 3.2650 no . .
C42 H23A 3.1739 no . .
C42 H40 3.2375 no . .
C43 H23A 3.0110 no . .
C43 H39 3.2607 no . .
C43 H41 3.2776 no . .
C43 H45 3.1655 no . .
C44 H43 2.5120 no . .
C44 H46 3.2798 no . .
C44 H48 3.2747 no . .
C45 H28 3.5429 no . .
C45 H43 2.8030 no . .
C45 H47 3.2665 no . .
C45 H49 3.2588 no . .
C46 H48 3.2521 no . .
C47 H45 3.2609 no . .
C47 H49 3.2638 no . .
C48 H46 3.2523 no . .
C49 H43 3.2051 no . .
C49 H45 3.2585 no . .
C49 H47 3.2693 no . .
H2 H3 2.4698 no . .
H2 H10 2.9505 no . .
H2 H12A 2.4868 no . .
H2 H15A 2.7695 no . .
H3 H24C 2.7705 no . .
H3 H25 2.8827 no . .
H3 H26A 2.9360 no . .
H6 H7 2.3212 no . .
H6 H11B 2.2627 no . .
H6 H11C 3.0905 no . .
H6 H12A 3.5869 no . .
H6 H12B 2.6389 no . .
H6 H28 3.5317 no . .
H7 H8 2.3264 no . .
H8 H13 3.5340 no . .
H8 H14A 2.6321 no . .
H8 H14B 2.2067 no . .
H8 H14C 3.5581 no . .
H8 H15C 3.1076 no . .
H10 H11A 2.3417 no . .
H10 H11B 2.8634 no . .
H10 H11C 2.3767 no . .
H10 H12A 2.3687 no . .
H10 H12B 2.8692 no . .
H10 H12C 2.3623 no . .
H10 H39 2.2679 no . .
H10 H40 3.3621 no . .
H11A H12B 3.0277 no . .
H11A H12C 2.5361 no . .
H11A H39 3.1832 no . .
H11A H40 3.1123 no . .
H11B H12B 2.5395 no . .
H11B H12C 2.9719 no . .
H11C H28 3.0894 no . .
H11C H39 2.7239 no . .
H13 H14A 2.3947 no . .
H13 H14B 2.8561 no . .
H13 H14C 2.3102 no . .
H13 H15A 2.3704 no . .
H13 H15B 2.3371 no . .
H13 H15C 2.8601 no . .
H13 H25 2.4620 no . .
H13 H27B 2.6852 no . .
H13 H27C 3.1526 no . .
H14A H15C 3.5715 no . .
H14A H31 3.5817 no . .
H14B H15A 3.5637 no . .
H14B H15B 2.9298 no . .
H14B H15C 2.4816 no . .
H14C H15B 2.5493 no . .
H14C H15C 3.0298 no . .
H14C H27B 2.9269 no . .
H14C H27C 2.9396 no . .
H15A H25 2.7313 no . .
H15B H25 2.6187 no . .
H15B H26C 3.1794 no . .
H15B H27B 3.3168 no . .
H15B H27C 2.5097 no . .
H18 H19 2.3230 no . .
H18 H22 3.5405 no . .
H18 H23A 3.5770 no . .
H18 H23B 2.5881 no . .
H18 H23C 2.2468 no . .
H18 H24B 3.3074 no . .
H18 H37 3.5420 no . .
H19 H20 2.3223 no . .
H20 H25 3.5998 no . .
H20 H26A 3.3536 no . .
H20 H26B 2.4431 no . .
H20 H27A 2.3710 no . .
H20 H27B 3.3203 no . .
H20 H37 3.5904 no . .
H22 H23A 2.3058 no . .
H22 H23B 2.3728 no . .
H22 H23C 2.8481 no . .
H22 H24A 2.3225 no . .
H22 H24B 2.8561 no . .
H22 H24C 2.3731 no . .
H22 H39 2.3642 no . .
H23A H24A 2.5621 no . .
H23A H24B 3.0158 no . .
H23A H43 3.4872 no . .
H23B H24B 3.5915 no . .
H23B H37 3.5712 no . .
H23B H49 3.1236 no . .
H23C H24A 2.9847 no . .
H23C H24B 2.5141 no . .
H23C H24C 3.5858 no . .
H24A H39 3.1628 no . .
H24A H40 2.7865 no . .
H24C H39 3.5613 no . .
H25 H26A 2.3680 no . .
H25 H26B 2.8587 no . .
H25 H26C 2.3377 no . .
H25 H27A 2.8604 no . .
H25 H27B 2.3550 no . .
H25 H27C 2.3538 no . .
H26A H27C 3.5868 no . .
H26B H27A 2.5419 no . .
H26B H27B 3.5999 no . .
H26B H27C 2.9645 no . .
H26C H27A 3.0209 no . .
H26C H27B 3.5904 no . .
H26C H27C 2.5170 no . .
H27B H36 3.5406 no . .
H27B H37 3.0104 no . .
H28 H29 2.3159 no . .
H28 H45 3.1463 no . .
H29 H30 2.3506 no . .
H30 H31 2.3431 no . .
H31 H34 2.2428 no . .
H34 H35 2.3389 no . .
H35 H36 2.3584 no . .
H36 H37 2.3129 no . .
H37 H49 3.1154 no . .
H39 H40 2.3087 no . .
H40 H41 2.3469 no . .
H41 H42 2.3442 no . .
H42 H43 2.3086 no . .
H43 H45 2.9386 no . .
H43 H49 3.5767 no . .
H45 H46 2.3257 no . .
H46 H47 2.3367 no . .
H47 H48 2.3457 no . .
H48 H49 2.3249 no . .
C2 H23A 3.1825 no . 4_554
C2 H23B 3.1141 no . 4_554
C2 H23C 3.3621 no . 4_554
C3 H23A 3.4758 no . 4_554
C3 H23B 2.9632 no . 4_554
C3 H43 3.3959 no . 4_554
C3 H49 3.4435 no . 4_554
C6 H12A 3.4105 no . 3_755
C6 H23C 3.2115 no . 2_745
C6 H24B 3.2522 no . 2_745
C7 H12A 2.9297 no . 3_755
C7 H23A 3.2780 no . 2_745
C7 H23C 3.4348 no . 2_745
C7 H24A 3.1220 no . 2_745
C7 H24B 3.3314 no . 2_745
C8 H12A 3.1627 no . 3_755
C8 H12B 3.3453 no . 3_755
C9 H12B 3.4837 no . 3_755
C11 H27A 3.5790 no . 1_655
C11 H35 3.4424 no . 1_655
C11 H46 3.3716 no . 3_756
C11 H47 3.3034 no . 3_756
C12 H15C 3.3142 no . 3_755
C12 H27A 3.4732 no . 1_655
C12 H27C 3.3491 no . 1_655
C14 H15B 3.3032 no . 3_655
C14 H19 3.0999 no . 2_645
C15 H12B 3.1932 no . 3_755
C15 H14B 3.5525 no . 3_655
C15 H14C 3.3703 no . 3_655
C15 H15B 3.1373 no . 3_655
C15 H15C 3.4713 no . 3_655
C16 H48 3.2626 no . 4_554
C17 H48 3.2365 no . 4_554
C18 H48 3.0791 no . 4_554
C19 H14A 3.4402 no . 2_655
C19 H14B 3.5414 no . 2_655
C19 H48 2.9698 no . 4_554
C20 H30 3.4442 no . 2_655
C20 H48 3.0267 no . 4_554
C21 H48 3.1904 no . 4_554
C22 H7 3.5982 no . 2_755
C23 H2 2.7961 no . 4_555
C23 H3 3.1757 no . 4_555
C23 H6 3.2643 no . 2_755
C23 H7 3.0684 no . 2_755
C24 H6 3.4749 no . 2_755
C24 H7 3.0194 no . 2_755
C24 H29 3.3988 no . 2_755
C24 H43 3.5183 no . 4_554
C26 H36 3.4342 no . 4_554
C26 H41 3.4940 no . 4_454
C26 H49 3.4475 no . 4_554
C27 H11A 3.1635 no . 1_455
C27 H12C 3.0048 no . 1_455
C28 H46 3.2431 no . 3_756
C29 H45 3.3069 no . 3_756
C29 H46 3.5241 no . 3_756
C30 H19 3.5482 no . 2_645
C30 H20 3.3187 no . 2_645
C30 H35 3.1668 no . 3_656
C31 H19 3.4732 no . 2_645
C31 H34 3.3131 no . 3_656
C31 H35 3.3092 no . 3_656
C31 H48 3.4869 no . 3_656
C34 H31 3.0768 no . 3_656
C34 H34 3.5859 no . 3_656
C34 H47 3.0366 no . 3_656
C35 H11A 3.2877 no . 1_455
C35 H11C 3.5568 no . 1_455
C35 H30 3.3943 no . 3_656
C35 H31 3.2006 no . 3_656
C35 H47 3.3762 no . 3_656
C36 H11A 3.4025 no . 1_455
C36 H26A 3.3761 no . 4_555
C36 H26B 3.3774 no . 4_555
C36 H41 3.5282 no . 1_455
C37 H26A 3.2624 no . 4_555
C40 H7 3.4633 no . 2_755
C40 H36 3.0614 no . 1_655
C41 H7 3.2130 no . 2_755
C41 H26B 3.5173 no . 4_655
C41 H36 2.8240 no . 1_655
C42 H30 3.3703 no . 3_756
C43 H3 3.3226 no . 4_555
C43 H29 3.4501 no . 3_756
C44 H3 3.4226 no . 4_555
C45 H29 3.1847 no . 3_756
C45 H45 3.1772 no . 3_756
C46 H11C 3.3502 no . 3_756
C46 H24B 3.0910 no . 4_555
C46 H28 3.3411 no . 3_756
C46 H29 3.3007 no . 3_756
C46 H34 3.5523 no . 3_656
C46 H35 3.4319 no . 3_656
C46 H45 3.2548 no . 3_756
C47 H11B 3.4702 no . 3_756
C47 H24B 2.7815 no . 4_555
C47 H24C 3.4198 no . 4_555
C47 H34 2.7004 no . 3_656
C47 H35 3.3884 no . 3_656
C48 H3 3.5148 no . 4_555
C48 H24B 3.2741 no . 4_555
C48 H24C 3.3249 no . 4_555
C48 H31 3.2390 no . 3_656
C48 H34 2.9552 no . 3_656
C49 H3 2.8679 no . 4_555
C49 H24C 3.4960 no . 4_555
C49 H26A 3.3424 no . 4_555
H2 C23 2.7961 no . 4_554
H2 H7 3.5240 no . 3_755
H2 H23A 2.4720 no . 4_554
H2 H23B 2.7635 no . 4_554
H2 H23C 2.6819 no . 4_554
H3 C23 3.1757 no . 4_554
H3 C43 3.3226 no . 4_554
H3 C44 3.4226 no . 4_554
H3 C48 3.5148 no . 4_554
H3 C49 2.8679 no . 4_554
H3 H23A 3.1168 no . 4_554
H3 H23B 2.4363 no . 4_554
H3 H43 2.8721 no . 4_554
H3 H49 2.5529 no . 4_554
H6 C23 3.2643 no . 2_745
H6 C24 3.4749 no . 2_745
H6 H23A 3.3042 no . 2_745
H6 H23C 2.4763 no . 2_745
H6 H24A 3.4951 no . 2_745
H6 H24B 2.7637 no . 2_745
H7 C22 3.5982 no . 2_745
H7 C23 3.0684 no . 2_745
H7 C24 3.0194 no . 2_745
H7 C40 3.4633 no . 2_745
H7 C41 3.2130 no . 2_745
H7 H2 3.5240 no . 3_755
H7 H12A 3.0072 no . 3_755
H7 H23A 2.4769 no . 2_745
H7 H23C 2.9438 no . 2_745
H7 H24A 2.3965 no . 2_745
H7 H24B 2.9169 no . 2_745
H7 H40 3.5842 no . 2_745
H7 H41 3.1601 no . 2_745
H8 H12A 3.3746 no . 3_755
H8 H12B 3.5283 no . 3_755
H8 H12C 3.5248 no . 3_755
H8 H19 3.3203 no . 2_645
H8 H41 2.9567 no . 2_745
H11A C27 3.1635 no . 1_655
H11A C35 3.2877 no . 1_655
H11A C36 3.4025 no . 1_655
H11A H27A 2.7268 no . 1_655
H11A H27B 2.9787 no . 1_655
H11A H27C 3.2771 no . 1_655
H11A H35 3.1564 no . 1_655
H11A H36 3.3808 no . 1_655
H11B C47 3.4702 no . 3_756
H11B H46 3.3184 no . 3_756
H11B H47 2.6798 no . 3_756
H11C C35 3.5568 no . 1_655
H11C C46 3.3502 no . 3_756
H11C H35 3.0211 no . 1_655
H11C H46 2.5813 no . 3_756
H11C H47 3.1089 no . 3_756
H12A C6 3.4105 no . 3_755
H12A C7 2.9297 no . 3_755
H12A C8 3.1627 no . 3_755
H12A H7 3.0072 no . 3_755
H12A H8 3.3746 no . 3_755
H12A H42 3.4920 no . 4_554
H12B C8 3.3453 no . 3_755
H12B C9 3.4837 no . 3_755
H12B C15 3.1932 no . 3_755
H12B H8 3.5283 no . 3_755
H12B H15A 3.0395 no . 3_755
H12B H15C 2.5404 no . 3_755
H12B H27C 3.2800 no . 1_655
H12C C27 3.0048 no . 1_655
H12C H8 3.5248 no . 3_755
H12C H15C 3.2761 no . 3_755
H12C H27A 2.5709 no . 1_655
H12C H27B 3.5287 no . 1_655
H12C H27C 2.5853 no . 1_655
H12C H42 3.0454 no . 4_554
H14A C19 3.4402 no . 2_645
H14A H19 2.6172 no . 2_645
H14B C15 3.5525 no . 3_655
H14B C19 3.5414 no . 2_645
H14B H15B 2.8220 no . 3_655
H14B H15C 3.5492 no . 3_655
H14B H18 3.2693 no . 2_645
H14B H19 2.7683 no . 2_645
H14B H26C 3.1577 no . 3_655
H14C C15 3.3703 no . 3_655
H14C H15B 3.0229 no . 3_655
H14C H15C 2.9435 no . 3_655
H14C H18 3.4558 no . 2_645
H14C H19 3.5077 no . 2_645
H15A H12B 3.0395 no . 3_755
H15A H23C 3.2176 no . 4_554
H15B C14 3.3032 no . 3_655
H15B C15 3.1373 no . 3_655
H15B H14B 2.8220 no . 3_655
H15B H14C 3.0229 no . 3_655
H15B H15B 2.7641 no . 3_655
H15B H15C 2.6994 no . 3_655
H15C C12 3.3142 no . 3_755
H15C C15 3.4713 no . 3_655
H15C H12B 2.5404 no . 3_755
H15C H12C 3.2761 no . 3_755
H15C H14B 3.5492 no . 3_655
H15C H14C 2.9435 no . 3_655
H15C H15B 2.6994 no . 3_655
H15C H15C 3.4720 no . 3_655
H15C H27C 2.8640 no . 3_655
H18 H14B 3.2693 no . 2_655
H18 H14C 3.4558 no . 2_655
H18 H26C 3.3903 no . 4_555
H18 H47 3.5159 no . 4_554
H18 H48 3.5837 no . 4_554
H19 C14 3.0999 no . 2_655
H19 C30 3.5482 no . 2_655
H19 C31 3.4732 no . 2_655
H19 H8 3.3203 no . 2_655
H19 H14A 2.6172 no . 2_655
H19 H14B 2.7683 no . 2_655
H19 H14C 3.5077 no . 2_655
H19 H30 3.5948 no . 2_655
H19 H31 3.4520 no . 2_655
H19 H48 3.4157 no . 4_554
H20 C30 3.3187 no . 2_655
H20 H30 2.7428 no . 2_655
H20 H48 3.5022 no . 4_554
H23A C2 3.1825 no . 4_555
H23A C3 3.4758 no . 4_555
H23A C7 3.2780 no . 2_755
H23A H2 2.4720 no . 4_555
H23A H3 3.1168 no . 4_555
H23A H6 3.3042 no . 2_755
H23A H7 2.4769 no . 2_755
H23B C2 3.1141 no . 4_555
H23B C3 2.9632 no . 4_555
H23B H2 2.7635 no . 4_555
H23B H3 2.4363 no . 4_555
H23B H26A 3.2068 no . 4_555
H23C C2 3.3621 no . 4_555
H23C C6 3.2115 no . 2_755
H23C C7 3.4348 no . 2_755
H23C H2 2.6819 no . 4_555
H23C H6 2.4763 no . 2_755
H23C H7 2.9438 no . 2_755
H23C H15A 3.2176 no . 4_555
H24A C7 3.1220 no . 2_755
H24A H6 3.4951 no . 2_755
H24A H7 2.3965 no . 2_755
H24A H29 3.0538 no . 2_755
H24B C6 3.2522 no . 2_755
H24B C7 3.3314 no . 2_755
H24B C46 3.0910 no . 4_554
H24B C47 2.7815 no . 4_554
H24B C48 3.2741 no . 4_554
H24B H6 2.7637 no . 2_755
H24B H7 2.9169 no . 2_755
H24B H29 3.2232 no . 2_755
H24B H46 3.3274 no . 4_554
H24B H47 2.8291 no . 4_554
H24B H48 3.5995 no . 4_554
H24C C47 3.4198 no . 4_554
H24C C48 3.3249 no . 4_554
H24C C49 3.4960 no . 4_554
H24C H29 3.3563 no . 2_755
H24C H43 2.7091 no . 4_554
H26A C36 3.3761 no . 4_554
H26A C37 3.2624 no . 4_554
H26A C49 3.3424 no . 4_554
H26A H23B 3.2068 no . 4_554
H26A H36 3.2946 no . 4_554
H26A H37 3.0819 no . 4_554
H26A H48 3.4075 no . 4_554
H26A H49 2.4977 no . 4_554
H26B C36 3.3774 no . 4_554
H26B C41 3.5173 no . 4_454
H26B H30 3.2737 no . 2_655
H26B H36 3.0054 no . 4_554
H26B H41 2.9504 no . 4_454
H26B H42 3.2486 no . 4_454
H26C H14B 3.1577 no . 3_655
H26C H18 3.3903 no . 4_554
H26C H36 3.4467 no . 4_554
H26C H41 3.1378 no . 4_454
H27A C11 3.5790 no . 1_455
H27A C12 3.4732 no . 1_455
H27A H11A 2.7268 no . 1_455
H27A H12C 2.5709 no . 1_455
H27A H42 3.5303 no . 4_454
H27B H11A 2.9787 no . 1_455
H27B H12C 3.5287 no . 1_455
H27C C12 3.3491 no . 1_455
H27C H11A 3.2771 no . 1_455
H27C H12B 3.2800 no . 1_455
H27C H12C 2.5853 no . 1_455
H27C H15C 2.8640 no . 3_655
H28 C46 3.3411 no . 3_756
H28 H46 2.6070 no . 3_756
H29 C24 3.3988 no . 2_745
H29 C43 3.4501 no . 3_756
H29 C45 3.1847 no . 3_756
H29 C46 3.3007 no . 3_756
H29 H24A 3.0538 no . 2_745
H29 H24B 3.2232 no . 2_745
H29 H24C 3.3563 no . 2_745
H29 H43 2.9089 no . 3_756
H29 H45 2.9561 no . 3_756
H29 H46 3.1782 no . 3_756
H30 C20 3.4442 no . 2_645
H30 C35 3.3943 no . 3_656
H30 C42 3.3703 no . 3_756
H30 H19 3.5948 no . 2_645
H30 H20 2.7428 no . 2_645
H30 H26B 3.2737 no . 2_645
H30 H35 2.9443 no . 3_656
H30 H42 3.1158 no . 3_756
H31 C34 3.0768 no . 3_656
H31 C35 3.2006 no . 3_656
H31 C48 3.2390 no . 3_656
H31 H19 3.4520 no . 2_645
H31 H34 2.9707 no . 3_656
H31 H35 3.2115 no . 3_656
H31 H48 2.6316 no . 3_656
H34 C31 3.3131 no . 3_656
H34 C34 3.5859 no . 3_656
H34 C46 3.5523 no . 3_656
H34 C47 2.7004 no . 3_656
H34 C48 2.9552 no . 3_656
H34 H31 2.9707 no . 3_656
H34 H34 3.2231 no . 3_656
H34 H47 2.4947 no . 3_656
H34 H48 2.9451 no . 3_656
H35 C11 3.4424 no . 1_455
H35 C30 3.1668 no . 3_656
H35 C31 3.3092 no . 3_656
H35 C46 3.4319 no . 3_656
H35 C47 3.3884 no . 3_656
H35 H11A 3.1564 no . 1_455
H35 H11C 3.0211 no . 1_455
H35 H30 2.9443 no . 3_656
H35 H31 3.2115 no . 3_656
H35 H46 3.2045 no . 3_656
H35 H47 3.1359 no . 3_656
H36 C26 3.4342 no . 4_555
H36 C40 3.0614 no . 1_455
H36 C41 2.8240 no . 1_455
H36 H11A 3.3808 no . 1_455
H36 H26A 3.2946 no . 4_555
H36 H26B 3.0054 no . 4_555
H36 H26C 3.4467 no . 4_555
H36 H40 2.9935 no . 1_455
H36 H41 2.6029 no . 1_455
H37 H26A 3.0819 no . 4_555
H40 H7 3.5842 no . 2_755
H40 H36 2.9935 no . 1_655
H41 C26 3.4940 no . 4_655
H41 C36 3.5282 no . 1_655
H41 H7 3.1601 no . 2_755
H41 H8 2.9567 no . 2_755
H41 H26B 2.9504 no . 4_655
H41 H26C 3.1378 no . 4_655
H41 H36 2.6029 no . 1_655
H42 H12A 3.4920 no . 4_555
H42 H12C 3.0454 no . 4_555
H42 H26B 3.2486 no . 4_655
H42 H27A 3.5303 no . 4_655
H42 H30 3.1158 no . 3_756
H43 C3 3.3959 no . 4_555
H43 C24 3.5183 no . 4_555
H43 H3 2.8721 no . 4_555
H43 H24C 2.7091 no . 4_555
H43 H29 2.9089 no . 3_756
H45 C29 3.3069 no . 3_756
H45 C45 3.1772 no . 3_756
H45 C46 3.2548 no . 3_756
H45 H29 2.9561 no . 3_756
H45 H45 2.5685 no . 3_756
H45 H46 2.7204 no . 3_756
H46 C11 3.3716 no . 3_756
H46 C28 3.2431 no . 3_756
H46 C29 3.5241 no . 3_756
H46 H11B 3.3184 no . 3_756
H46 H11C 2.5813 no . 3_756
H46 H24B 3.3274 no . 4_555
H46 H28 2.6070 no . 3_756
H46 H29 3.1782 no . 3_756
H46 H35 3.2045 no . 3_656
H46 H45 2.7204 no . 3_756
H47 C11 3.3034 no . 3_756
H47 C34 3.0366 no . 3_656
H47 C35 3.3762 no . 3_656
H47 H11B 2.6798 no . 3_756
H47 H11C 3.1089 no . 3_756
H47 H18 3.5159 no . 4_555
H47 H24B 2.8291 no . 4_555
H47 H34 2.4947 no . 3_656
H47 H35 3.1359 no . 3_656
H48 C16 3.2626 no . 4_555
H48 C17 3.2365 no . 4_555
H48 C18 3.0791 no . 4_555
H48 C19 2.9698 no . 4_555
H48 C20 3.0267 no . 4_555
H48 C21 3.1904 no . 4_555
H48 C31 3.4869 no . 3_656
H48 H18 3.5837 no . 4_555
H48 H19 3.4157 no . 4_555
H48 H20 3.5022 no . 4_555
H48 H24B 3.5995 no . 4_555
H48 H26A 3.4075 no . 4_555
H48 H31 2.6316 no . 3_656
H48 H34 2.9451 no . 3_656
H49 C3 3.4435 no . 4_555
H49 C26 3.4475 no . 4_555
H49 H3 2.5529 no . 4_555
H49 H26A 2.4977 no . 4_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1878025'
loop_
_audit_author_name
_audit_author_address
'Kouki Matsubara'
;Fukuoka University
Japan
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46 H46 N3 Ni'
_chemical_formula_moiety         'C39 H46 N3 Ni, C7'
_chemical_formula_weight         699.55
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   29.913(4)
_cell_length_b                   13.0870(11)
_cell_length_c                   20.428(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.079(5)
_cell_angle_gamma                90.0000
_cell_volume                     7896.8(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10896
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      30.53
_cell_measurement_temperature    110
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2968.00
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.895

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      110
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            50205
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9075
_reflns_number_gt                8548
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1841
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9060
_refine_ls_number_parameters     491
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0782P)²+16.9646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ni1 Ni 0.660690(12) 0.50537(3) 0.275711(16) 0.02460(12) Uani 1.0 8 d . . .
N1 N 0.70937(7) 0.43911(16) 0.40707(10) 0.0207(4) Uani 1.0 8 d . . .
N2 N 0.66137(7) 0.55836(16) 0.41367(10) 0.0199(4) Uani 1.0 8 d . . .
N3 N 0.63178(8) 0.51171(17) 0.18839(11) 0.0238(5) Uani 1.0 8 d . . .
C1 C 0.67891(8) 0.50008(18) 0.36877(13) 0.0209(5) Uani 1.0 8 d . . .
C2 C 0.71010(9) 0.4579(2) 0.47404(12) 0.0236(5) Uani 1.0 8 d . . .
C3 C 0.67992(9) 0.5334(2) 0.47829(12) 0.0234(5) Uani 1.0 8 d . . .
C4 C 0.62662(8) 0.63468(19) 0.39620(12) 0.0210(5) Uani 1.0 8 d . . .
C5 C 0.63981(9) 0.7363(2) 0.38925(13) 0.0259(6) Uani 1.0 8 d . . .
C6 C 0.60532(11) 0.8084(3) 0.37499(15) 0.0330(7) Uani 1.0 8 d . . .
C7 C 0.56023(10) 0.7799(3) 0.36802(15) 0.0352(7) Uani 1.0 8 d . . .
C8 C 0.54834(9) 0.6788(3) 0.37405(14) 0.0323(7) Uani 1.0 8 d . . .
C9 C 0.58112(9) 0.6033(3) 0.38826(12) 0.0249(6) Uani 1.0 8 d . . .
C10 C 0.68899(10) 0.7662(3) 0.39158(15) 0.0307(6) Uani 1.0 8 d . . .
C11 C 0.70248(16) 0.8614(4) 0.4318(3) 0.0783(17) Uani 1.0 8 d . . .
C12 C 0.69883(14) 0.7757(4) 0.3206(2) 0.0569(11) Uani 1.0 8 d . . .
C13 C 0.56747(9) 0.4924(3) 0.39314(15) 0.0302(6) Uani 1.0 8 d . . .
C14 C 0.53384(11) 0.4781(3) 0.44113(16) 0.0375(7) Uani 1.0 8 d . . .
C15 C 0.54702(15) 0.4510(4) 0.32463(18) 0.0537(10) Uani 1.0 8 d . . .
C16 C 0.73359(8) 0.35463(19) 0.38299(12) 0.0215(5) Uani 1.0 8 d . . .
C17 C 0.71333(9) 0.2584(2) 0.38088(13) 0.0233(5) Uani 1.0 8 d . . .
C18 C 0.73816(9) 0.1761(2) 0.36191(13) 0.0262(6) Uani 1.0 8 d . . .
C19 C 0.78116(9) 0.1896(2) 0.34633(14) 0.0275(6) Uani 1.0 8 d . . .
C20 C 0.80012(9) 0.2871(2) 0.34795(13) 0.0252(6) Uani 1.0 8 d . . .
C21 C 0.77675(8) 0.3723(2) 0.36591(12) 0.0221(5) Uani 1.0 8 d . . .
C22 C 0.66622(9) 0.2417(2) 0.39747(14) 0.0273(6) Uani 1.0 8 d . . .
C23 C 0.63511(11) 0.1973(4) 0.33809(19) 0.0531(10) Uani 1.0 8 d . . .
C24 C 0.66753(11) 0.1741(3) 0.45872(16) 0.0396(8) Uani 1.0 8 d . . .
C25 C 0.79648(9) 0.4792(2) 0.36435(14) 0.0241(5) Uani 1.0 8 d . . .
C26 C 0.78505(12) 0.5244(3) 0.29465(16) 0.0387(7) Uani 1.0 8 d . . .
C27 C 0.84760(10) 0.4818(3) 0.38750(19) 0.0386(8) Uani 1.0 8 d . . .
C28 C 0.60765(8) 0.5994(2) 0.16320(13) 0.0236(5) Uani 1.0 8 d . . .
C29 C 0.59021(9) 0.6661(2) 0.20666(14) 0.0272(6) Uani 1.0 8 d . . .
C30 C 0.56892(9) 0.7570(3) 0.18450(15) 0.0294(6) Uani 1.0 8 d . . .
C31 C 0.56333(9) 0.7840(2) 0.11775(15) 0.0300(6) Uani 1.0 8 d . . .
C32 C 0.58016(10) 0.7183(3) 0.07437(14) 0.0311(6) Uani 1.0 8 d . . .
C33 C 0.60225(9) 0.6285(2) 0.09626(14) 0.0274(6) Uani 1.0 8 d . . .
C34 C 0.63223(9) 0.4269(2) 0.14716(13) 0.0254(6) Uani 1.0 8 d . . .
C35 C 0.59440(10) 0.3976(3) 0.10086(14) 0.0322(6) Uani 1.0 8 d . . .
C36 C 0.59530(13) 0.3131(3) 0.06090(16) 0.0426(8) Uani 1.0 8 d . . .
C37 C 0.63400(15) 0.2527(3) 0.06625(16) 0.0460(9) Uani 1.0 8 d . . .
C38 C 0.67087(13) 0.2781(3) 0.11263(16) 0.0411(8) Uani 1.0 8 d . . .
C39 C 0.67047(10) 0.3645(3) 0.15235(14) 0.0308(6) Uani 1.0 8 d . . .
C40 C 0.55548(14) 0.0456(3) 0.21530(19) 0.0492(9) Uani 1.0 8 d . . .
C41 C 0.5594(3) 0.1383(5) 0.2002(3) 0.0364(13) Uani 0.5000 8 d . . .
C42 C 0.5286(2) 0.2148(5) 0.2135(4) 0.0346(13) Uani 0.5000 8 d . . .
C43 C 0.5000 0.1868(4) 0.2500 0.071(3) Uani 1.0 4 d . . .
C44 C 0.5064(3) 0.1211(7) 0.0577(4) 0.0503(18) Uani 0.5000 8 d . . .
C45 C 0.52999(12) 0.0610(4) 0.01615(19) 0.0519(10) Uani 1.0 8 d . . .
C46 C 0.5152(2) -0.0113(5) -0.0221(3) 0.0327(13) Uani 0.5000 8 d . . .
C47 C 0.4829(2) 0.0845(5) 0.2564(3) 0.0320(12) Uani 0.5000 8 d . . .
C48 C 0.46032(15) 0.0726(4) 0.0652(2) 0.0617(12) Uani 1.0 8 d . . .
C49 C 0.5137(3) 0.0105(5) 0.2435(4) 0.0380(15) Uani 0.5000 8 d . . .
C51 C 0.5527(3) -0.0011(7) -0.0266(5) 0.052(2) Uani 0.5000 8 d . . .
H2 H 0.7283 0.4243 0.5099 0.0283 Uiso 1.0 8 calc R . .
H3 H 0.6728 0.5635 0.5177 0.0281 Uiso 1.0 8 calc R . .
H6 H 0.6129 0.8782 0.3700 0.0396 Uiso 1.0 8 calc R . .
H7 H 0.5373 0.8304 0.3590 0.0422 Uiso 1.0 8 calc R . .
H8 H 0.5172 0.6605 0.3684 0.0387 Uiso 1.0 8 calc R . .
H10 H 0.7079 0.7086 0.4131 0.0369 Uiso 1.0 8 calc R . .
H11A H 0.6957 0.8523 0.4768 0.0939 Uiso 1.0 8 calc R . .
H11B H 0.6855 0.9200 0.4109 0.0939 Uiso 1.0 8 calc R . .
H11C H 0.7350 0.8736 0.4337 0.0939 Uiso 1.0 8 calc R . .
H12A H 0.7310 0.7905 0.3215 0.0683 Uiso 1.0 8 calc R . .
H12B H 0.6806 0.8313 0.2979 0.0683 Uiso 1.0 8 calc R . .
H12C H 0.6911 0.7115 0.2969 0.0683 Uiso 1.0 8 calc R . .
H13 H 0.5952 0.4517 0.4098 0.0362 Uiso 1.0 8 calc R . .
H14A H 0.5062 0.5168 0.4253 0.0449 Uiso 1.0 8 calc R . .
H14B H 0.5473 0.5028 0.4851 0.0449 Uiso 1.0 8 calc R . .
H14C H 0.5264 0.4054 0.4438 0.0449 Uiso 1.0 8 calc R . .
H15A H 0.5688 0.4596 0.2939 0.0644 Uiso 1.0 8 calc R . .
H15B H 0.5192 0.4888 0.3080 0.0644 Uiso 1.0 8 calc R . .
H15C H 0.5399 0.3784 0.3282 0.0644 Uiso 1.0 8 calc R . .
H18 H 0.7253 0.1096 0.3597 0.0314 Uiso 1.0 8 calc R . .
H19 H 0.7978 0.1324 0.3345 0.0330 Uiso 1.0 8 calc R . .
H20 H 0.8295 0.2957 0.3366 0.0303 Uiso 1.0 8 calc R . .
H22 H 0.6538 0.3097 0.4077 0.0328 Uiso 1.0 8 calc R . .
H23A H 0.6042 0.1927 0.3482 0.0637 Uiso 1.0 8 calc R . .
H23B H 0.6457 0.1290 0.3283 0.0637 Uiso 1.0 8 calc R . .
H23C H 0.6354 0.2417 0.2995 0.0637 Uiso 1.0 8 calc R . .
H24A H 0.6368 0.1660 0.4690 0.0475 Uiso 1.0 8 calc R . .
H24B H 0.6868 0.2059 0.4964 0.0475 Uiso 1.0 8 calc R . .
H24C H 0.6798 0.1069 0.4500 0.0475 Uiso 1.0 8 calc R . .
H25 H 0.7819 0.5231 0.3951 0.0290 Uiso 1.0 8 calc R . .
H26A H 0.7995 0.4835 0.2637 0.0465 Uiso 1.0 8 calc R . .
H26B H 0.7962 0.5948 0.2949 0.0465 Uiso 1.0 8 calc R . .
H26C H 0.7522 0.5239 0.2808 0.0465 Uiso 1.0 8 calc R . .
H27A H 0.8585 0.5523 0.3865 0.0463 Uiso 1.0 8 calc R . .
H27B H 0.8627 0.4394 0.3580 0.0463 Uiso 1.0 8 calc R . .
H27C H 0.8544 0.4552 0.4329 0.0463 Uiso 1.0 8 calc R . .
H29 H 0.5930 0.6488 0.2523 0.0327 Uiso 1.0 8 calc R . .
H30 H 0.5580 0.8012 0.2153 0.0353 Uiso 1.0 8 calc R . .
H31 H 0.5484 0.8457 0.1025 0.0360 Uiso 1.0 8 calc R . .
H32 H 0.5765 0.7351 0.0286 0.0373 Uiso 1.0 8 calc R . .
H33 H 0.6140 0.5859 0.0654 0.0329 Uiso 1.0 8 calc R . .
H35 H 0.5675 0.4372 0.0971 0.0387 Uiso 1.0 8 calc R . .
H36 H 0.5694 0.2959 0.0296 0.0511 Uiso 1.0 8 calc R . .
H37 H 0.6350 0.1950 0.0383 0.0552 Uiso 1.0 8 calc R . .
H38 H 0.6970 0.2359 0.1177 0.0494 Uiso 1.0 8 calc R . .
H39 H 0.6966 0.3811 0.1834 0.0370 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 N3 1.857(3) yes . .
Ni1 C1 1.894(3) yes . .
N1 C1 1.362(3) yes . .
N1 C2 1.387(4) yes . .
N1 C16 1.450(4) yes . .
N2 C1 1.360(4) yes . .
N2 C3 1.388(3) yes . .
N2 C4 1.445(4) yes . .
N3 C28 1.409(4) yes . .
N3 C34 1.394(4) yes . .
C2 C3 1.350(4) yes . .
C4 C5 1.401(4) yes . .
C4 C9 1.406(4) yes . .
C5 C6 1.394(4) yes . .
C5 C10 1.515(4) yes . .
C6 C7 1.385(5) yes . .
C7 C8 1.380(5) yes . .
C8 C9 1.390(4) yes . .
C9 C13 1.516(4) yes . .
C10 C11 1.512(6) yes . .
C10 C12 1.529(6) yes . .
C13 C14 1.523(5) yes . .
C13 C15 1.535(5) yes . .
C16 C17 1.395(4) yes . .
C16 C21 1.409(4) yes . .
C17 C18 1.397(4) yes . .
C17 C22 1.516(4) yes . .
C18 C19 1.384(4) yes . .
C19 C20 1.395(4) yes . .
C20 C21 1.396(4) yes . .
C21 C25 1.521(4) yes . .
C22 C23 1.523(5) yes . .
C22 C24 1.528(5) yes . .
C25 C26 1.530(5) yes . .
C25 C27 1.528(4) yes . .
C28 C29 1.403(4) yes . .
C28 C33 1.404(4) yes . .
C29 C30 1.390(4) yes . .
C30 C31 1.393(5) yes . .
C31 C32 1.386(5) yes . .
C32 C33 1.387(4) yes . .
C34 C35 1.409(4) yes . .
C34 C39 1.396(4) yes . .
C35 C36 1.378(5) yes . .
C36 C37 1.391(6) yes . .
C37 C38 1.376(5) yes . .
C38 C39 1.393(5) yes . .
C40 C41 1.263(8) yes . .
C40 C47 1.457(8) yes . 2_655
C40 C49 1.527(9) yes . .
C41 C42 1.416(10) yes . .
C41 C47 1.800(10) yes . 2_655
C42 C43 1.274(7) yes . .
C42 C47 1.864(9) yes . 2_655
C43 C47 1.447(8) yes . .
C43 C47 1.447(8) yes . 2_655
C44 C45 1.422(10) yes . .
C44 C46 1.692(10) yes . 3_655
C44 C48 1.548(10) yes . .
C45 C46 1.262(8) yes . .
C45 C46 1.522(8) yes . 3_655
C45 C51 1.440(10) yes . .
C46 C46 1.410(10) yes . 3_655
C46 C48 1.469(9) yes . 3_655
C46 C51 1.148(11) yes . .
C47 C47 1.095(9) yes . 2_655
C47 C49 1.389(10) yes . .
C47 C49 0.973(9) yes . 2_655
C48 C51 1.245(10) yes . 3_655
C49 C49 0.900(11) yes . 2_655
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 1.000 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13 1.000 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22 1.000 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25 1.000 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N3 Ni1 C1 169.11(11) yes . . .
C1 N1 C2 111.6(3) yes . . .
C1 N1 C16 125.2(2) yes . . .
C2 N1 C16 122.6(2) yes . . .
C1 N2 C3 111.7(2) yes . . .
C1 N2 C4 124.1(2) yes . . .
C3 N2 C4 124.2(3) yes . . .
Ni1 N3 C28 121.41(18) yes . . .
Ni1 N3 C34 119.82(18) yes . . .
C28 N3 C34 118.7(2) yes . . .
Ni1 C1 N1 131.2(2) yes . . .
Ni1 C1 N2 125.15(17) yes . . .
N1 C1 N2 103.6(2) yes . . .
N1 C2 C3 106.7(2) yes . . .
N2 C3 C2 106.4(3) yes . . .
N2 C4 C5 118.6(3) yes . . .
N2 C4 C9 118.2(3) yes . . .
C5 C4 C9 123.2(3) yes . . .
C4 C5 C6 116.9(3) yes . . .
C4 C5 C10 121.9(3) yes . . .
C6 C5 C10 121.0(3) yes . . .
C5 C6 C7 121.0(3) yes . . .
C6 C7 C8 120.6(3) yes . . .
C7 C8 C9 121.1(3) yes . . .
C4 C9 C8 117.1(3) yes . . .
C4 C9 C13 122.5(3) yes . . .
C8 C9 C13 120.4(3) yes . . .
C5 C10 C11 113.8(3) yes . . .
C5 C10 C12 108.8(3) yes . . .
C11 C10 C12 111.9(4) yes . . .
C9 C13 C14 111.8(3) yes . . .
C9 C13 C15 110.5(3) yes . . .
C14 C13 C15 109.6(3) yes . . .
N1 C16 C17 117.4(3) yes . . .
N1 C16 C21 119.0(3) yes . . .
C17 C16 C21 123.5(3) yes . . .
C16 C17 C18 117.2(3) yes . . .
C16 C17 C22 122.6(3) yes . . .
C18 C17 C22 120.3(3) yes . . .
C17 C18 C19 121.3(3) yes . . .
C18 C19 C20 120.0(3) yes . . .
C19 C20 C21 121.2(3) yes . . .
C16 C21 C20 116.8(3) yes . . .
C16 C21 C25 122.0(3) yes . . .
C20 C21 C25 121.2(3) yes . . .
C17 C22 C23 110.5(3) yes . . .
C17 C22 C24 111.2(3) yes . . .
C23 C22 C24 111.4(3) yes . . .
C21 C25 C26 110.2(3) yes . . .
C21 C25 C27 112.7(3) yes . . .
C26 C25 C27 110.2(3) yes . . .
N3 C28 C29 119.7(3) yes . . .
N3 C28 C33 123.4(3) yes . . .
C29 C28 C33 116.8(3) yes . . .
C28 C29 C30 121.5(3) yes . . .
C29 C30 C31 121.0(3) yes . . .
C30 C31 C32 117.9(3) yes . . .
C31 C32 C33 121.5(3) yes . . .
C28 C33 C32 121.3(3) yes . . .
N3 C34 C35 122.6(3) yes . . .
N3 C34 C39 120.4(3) yes . . .
C35 C34 C39 116.9(3) yes . . .
C34 C35 C36 121.9(3) yes . . .
C35 C36 C37 120.2(3) yes . . .
C36 C37 C38 119.0(3) yes . . .
C37 C38 C39 121.1(4) yes . . .
C34 C39 C38 120.9(3) yes . . .
C41 C40 C47 82.6(5) yes . . 2_655
C41 C40 C49 119.6(5) yes . . .
C47 C40 C49 38.0(4) yes 2_655 . .
C40 C41 C42 123.0(7) yes . . .
C40 C41 C47 53.4(4) yes . . 2_655
C42 C41 C47 69.7(5) yes . . 2_655
C41 C42 C43 115.3(6) yes . . .
C41 C42 C47 64.9(4) yes . . 2_655
C43 C42 C47 50.8(4) yes . . 2_655
C42 C43 C42 146.6(6) yes . . 2_655
C42 C43 C47 126.8(5) yes . . .
C42 C43 C47 86.2(4) yes . . 2_655
C42 C43 C47 86.2(4) yes 2_655 . .
C42 C43 C47 126.8(5) yes 2_655 . 2_655
C47 C43 C47 44.5(4) yes . . 2_655
C45 C44 C46 57.7(4) yes . . 3_655
C45 C44 C48 111.4(6) yes . . .
C46 C44 C48 53.7(4) yes 3_655 . .
C44 C45 C46 128.7(6) yes . . .
C44 C45 C46 70.1(5) yes . . 3_655
C44 C45 C51 178.5(6) yes . . .
C46 C45 C46 60.0(5) yes . . 3_655
C46 C45 C51 49.7(5) yes . . .
C46 C45 C51 108.5(5) yes 3_655 . .
C44 C46 C45 167.4(6) yes 3_655 . .
C44 C46 C45 52.2(4) yes 3_655 . 3_655
C44 C46 C46 102.2(6) yes 3_655 . 3_655
C44 C46 C48 58.1(4) yes 3_655 . 3_655
C44 C46 C51 112.2(7) yes 3_655 . .
C45 C46 C45 120.0(6) yes . . 3_655
C45 C46 C46 69.2(5) yes . . 3_655
C45 C46 C48 128.4(6) yes . . 3_655
C45 C46 C51 73.2(6) yes . . .
C45 C46 C46 50.8(4) yes 3_655 . 3_655
C45 C46 C48 110.3(5) yes 3_655 . 3_655
C45 C46 C51 161.4(7) yes 3_655 . .
C46 C46 C48 158.6(6) yes 3_655 . 3_655
C46 C46 C51 139.9(7) yes 3_655 . .
C48 C46 C51 55.2(6) yes 3_655 . .
C40 C47 C41 44.1(4) yes 2_655 . 2_655
C40 C47 C42 89.5(4) yes 2_655 . 2_655
C40 C47 C43 132.2(5) yes 2_655 . .
C40 C47 C47 156.8(7) yes 2_655 . 2_655
C40 C47 C49 114.8(6) yes 2_655 . .
C40 C47 C49 74.9(7) yes 2_655 . 2_655
C41 C47 C42 45.4(4) yes 2_655 . 2_655
C41 C47 C43 88.2(4) yes 2_655 . .
C41 C47 C47 150.9(7) yes 2_655 . 2_655
C41 C47 C49 154.8(6) yes 2_655 . .
C41 C47 C49 118.0(7) yes 2_655 . 2_655
C42 C47 C43 43.0(3) yes 2_655 . .
C42 C47 C47 107.9(6) yes 2_655 . 2_655
C42 C47 C49 149.6(6) yes 2_655 . .
C42 C47 C49 159.1(8) yes 2_655 . 2_655
C43 C47 C47 67.8(5) yes . . 2_655
C43 C47 C49 111.9(6) yes . . .
C43 C47 C49 151.9(8) yes . . 2_655
C47 C47 C49 44.2(5) yes 2_655 . .
C47 C47 C49 84.2(8) yes 2_655 . 2_655
C49 C47 C49 40.1(6) yes . . 2_655
C44 C48 C46 68.2(5) yes . . 3_655
C44 C48 C51 116.1(6) yes . . 3_655
C46 C48 C51 49.2(5) yes 3_655 . 3_655
C40 C49 C47 117.9(6) yes . . .
C40 C49 C47 67.1(6) yes . . 2_655
C40 C49 C49 161.6(8) yes . . 2_655
C47 C49 C47 51.6(6) yes . . 2_655
C47 C49 C49 44.2(6) yes . . 2_655
C47 C49 C49 95.7(9) yes 2_655 . 2_655
C45 C51 C46 57.1(6) yes . . .
C45 C51 C48 132.7(7) yes . . 3_655
C46 C51 C48 75.6(6) yes . . 3_655
N1 C2 H2 126.671 no . . .
C3 C2 H2 126.666 no . . .
N2 C3 H3 126.802 no . . .
C2 C3 H3 126.814 no . . .
C5 C6 H6 119.482 no . . .
C7 C6 H6 119.468 no . . .
C6 C7 H7 119.684 no . . .
C8 C7 H7 119.674 no . . .
C7 C8 H8 119.453 no . . .
C9 C8 H8 119.456 no . . .
C5 C10 H10 107.347 no . . .
C11 C10 H10 107.333 no . . .
C12 C10 H10 107.342 no . . .
C10 C11 H11A 109.468 no . . .
C10 C11 H11B 109.462 no . . .
C10 C11 H11C 109.481 no . . .
H11A C11 H11B 109.458 no . . .
H11A C11 H11C 109.482 no . . .
H11B C11 H11C 109.476 no . . .
C10 C12 H12A 109.480 no . . .
C10 C12 H12B 109.456 no . . .
C10 C12 H12C 109.460 no . . .
H12A C12 H12B 109.475 no . . .
H12A C12 H12C 109.483 no . . .
H12B C12 H12C 109.474 no . . .
C9 C13 H13 108.283 no . . .
C14 C13 H13 108.266 no . . .
C15 C13 H13 108.271 no . . .
C13 C14 H14A 109.467 no . . .
C13 C14 H14B 109.468 no . . .
C13 C14 H14C 109.470 no . . .
H14A C14 H14B 109.477 no . . .
H14A C14 H14C 109.468 no . . .
H14B C14 H14C 109.477 no . . .
C13 C15 H15A 109.481 no . . .
C13 C15 H15B 109.460 no . . .
C13 C15 H15C 109.464 no . . .
H15A C15 H15B 109.477 no . . .
H15A C15 H15C 109.485 no . . .
H15B C15 H15C 109.461 no . . .
C17 C18 H18 119.352 no . . .
C19 C18 H18 119.373 no . . .
C18 C19 H19 119.977 no . . .
C20 C19 H19 119.984 no . . .
C19 C20 H20 119.377 no . . .
C21 C20 H20 119.390 no . . .
C17 C22 H22 107.852 no . . .
C23 C22 H22 107.851 no . . .
C24 C22 H22 107.850 no . . .
C22 C23 H23A 109.468 no . . .
C22 C23 H23B 109.472 no . . .
C22 C23 H23C 109.474 no . . .
H23A C23 H23B 109.472 no . . .
H23A C23 H23C 109.467 no . . .
H23B C23 H23C 109.474 no . . .
C22 C24 H24A 109.470 no . . .
C22 C24 H24B 109.471 no . . .
C22 C24 H24C 109.473 no . . .
H24A C24 H24B 109.474 no . . .
H24A C24 H24C 109.476 no . . .
H24B C24 H24C 109.463 no . . .
C21 C25 H25 107.869 no . . .
C26 C25 H25 107.866 no . . .
C27 C25 H25 107.839 no . . .
C25 C26 H26A 109.469 no . . .
C25 C26 H26B 109.465 no . . .
C25 C26 H26C 109.467 no . . .
H26A C26 H26B 109.473 no . . .
H26A C26 H26C 109.481 no . . .
H26B C26 H26C 109.472 no . . .
C25 C27 H27A 109.477 no . . .
C25 C27 H27B 109.467 no . . .
C25 C27 H27C 109.460 no . . .
H27A C27 H27B 109.473 no . . .
H27A C27 H27C 109.476 no . . .
H27B C27 H27C 109.475 no . . .
C28 C29 H29 119.234 no . . .
C30 C29 H29 119.234 no . . .
C29 C30 H30 119.526 no . . .
C31 C30 H30 119.522 no . . .
C30 C31 H31 121.028 no . . .
C32 C31 H31 121.051 no . . .
C31 C32 H32 119.254 no . . .
C33 C32 H32 119.243 no . . .
C28 C33 H33 119.344 no . . .
C32 C33 H33 119.336 no . . .
C34 C35 H35 119.072 no . . .
C36 C35 H35 119.057 no . . .
C35 C36 H36 119.905 no . . .
C37 C36 H36 119.901 no . . .
C36 C37 H37 120.539 no . . .
C38 C37 H37 120.511 no . . .
C37 C38 H38 119.441 no . . .
C39 C38 H38 119.441 no . . .
C34 C39 H39 119.556 no . . .
C38 C39 H39 119.557 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N1 C2 C3 -0.8(3) no . . . .
C2 N1 C1 Ni1 -176.5(2) no . . . .
C2 N1 C1 N2 1.0(3) no . . . .
C1 N1 C16 C17 -89.8(3) no . . . .
C1 N1 C16 C21 93.0(3) no . . . .
C16 N1 C1 Ni1 -5.0(4) no . . . .
C16 N1 C1 N2 172.6(2) no . . . .
C2 N1 C16 C17 80.9(3) no . . . .
C2 N1 C16 C21 -96.3(3) no . . . .
C16 N1 C2 C3 -172.6(2) no . . . .
C1 N2 C3 C2 0.4(3) no . . . .
C3 N2 C1 Ni1 176.87(19) no . . . .
C3 N2 C1 N1 -0.8(3) no . . . .
C1 N2 C4 C5 -94.1(3) no . . . .
C1 N2 C4 C9 87.1(3) no . . . .
C4 N2 C1 Ni1 -1.3(4) no . . . .
C4 N2 C1 N1 -179.0(2) no . . . .
C3 N2 C4 C5 88.0(3) no . . . .
C3 N2 C4 C9 -90.8(3) no . . . .
C4 N2 C3 C2 178.5(2) no . . . .
Ni1 N3 C28 C29 -24.4(3) no . . . .
Ni1 N3 C28 C33 151.32(17) no . . . .
Ni1 N3 C34 C35 140.94(19) no . . . .
Ni1 N3 C34 C39 -36.4(4) no . . . .
C28 N3 C34 C35 -36.6(4) no . . . .
C28 N3 C34 C39 146.1(3) no . . . .
C34 N3 C28 C29 153.1(3) no . . . .
C34 N3 C28 C33 -31.2(4) no . . . .
N1 C2 C3 N2 0.3(3) no . . . .
N2 C4 C5 C6 -177.5(2) no . . . .
N2 C4 C5 C10 7.3(4) no . . . .
N2 C4 C9 C8 177.52(19) no . . . .
N2 C4 C9 C13 -3.9(4) no . . . .
C5 C4 C9 C8 -1.2(4) no . . . .
C5 C4 C9 C13 177.4(3) no . . . .
C9 C4 C5 C6 1.2(4) no . . . .
C9 C4 C5 C10 -174.0(2) no . . . .
C4 C5 C6 C7 -0.1(4) no . . . .
C4 C5 C10 C11 -137.1(3) no . . . .
C4 C5 C10 C12 97.3(3) no . . . .
C6 C5 C10 C11 47.8(4) no . . . .
C6 C5 C10 C12 -77.7(3) no . . . .
C10 C5 C6 C7 175.2(3) no . . . .
C5 C6 C7 C8 -1.0(5) no . . . .
C6 C7 C8 C9 1.0(5) no . . . .
C7 C8 C9 C4 0.1(4) no . . . .
C7 C8 C9 C13 -178.6(3) no . . . .
C4 C9 C13 C14 128.5(3) no . . . .
C4 C9 C13 C15 -109.1(3) no . . . .
C8 C9 C13 C14 -52.9(3) no . . . .
C8 C9 C13 C15 69.4(3) no . . . .
N1 C16 C17 C18 -175.78(18) no . . . .
N1 C16 C17 C22 4.9(4) no . . . .
N1 C16 C21 C20 175.15(18) no . . . .
N1 C16 C21 C25 -7.2(4) no . . . .
C17 C16 C21 C20 -1.9(4) no . . . .
C17 C16 C21 C25 175.8(2) no . . . .
C21 C16 C17 C18 1.3(4) no . . . .
C21 C16 C17 C22 -178.1(2) no . . . .
C16 C17 C18 C19 0.4(4) no . . . .
C16 C17 C22 C23 119.5(3) no . . . .
C16 C17 C22 C24 -116.3(3) no . . . .
C18 C17 C22 C23 -59.9(3) no . . . .
C18 C17 C22 C24 64.4(3) no . . . .
C22 C17 C18 C19 179.8(2) no . . . .
C17 C18 C19 C20 -1.4(4) no . . . .
C18 C19 C20 C21 0.8(4) no . . . .
C19 C20 C21 C16 0.8(4) no . . . .
C19 C20 C21 C25 -176.9(2) no . . . .
C16 C21 C25 C26 -92.3(3) no . . . .
C16 C21 C25 C27 144.1(3) no . . . .
C20 C21 C25 C26 85.3(3) no . . . .
C20 C21 C25 C27 -38.3(4) no . . . .
N3 C28 C29 C30 175.5(2) no . . . .
N3 C28 C33 C32 -176.7(2) no . . . .
C29 C28 C33 C32 -0.9(4) no . . . .
C33 C28 C29 C30 -0.5(4) no . . . .
C28 C29 C30 C31 1.3(4) no . . . .
C29 C30 C31 C32 -0.8(4) no . . . .
C30 C31 C32 C33 -0.5(4) no . . . .
C31 C32 C33 C28 1.4(5) no . . . .
N3 C34 C35 C36 -179.4(3) no . . . .
N3 C34 C39 C38 178.3(3) no . . . .
C35 C34 C39 C38 0.8(4) no . . . .
C39 C34 C35 C36 -2.0(5) no . . . .
C34 C35 C36 C37 1.1(5) no . . . .
C35 C36 C37 C38 1.0(5) no . . . .
C36 C37 C38 C39 -2.2(6) no . . . .
C37 C38 C39 C34 1.3(5) no . . . .
C41 C40 C47 C41 0.0(3) no . . 2_655 .
C41 C40 C47 C42 1.8(4) no . . 2_655 .
C41 C40 C47 C43 -3.9(6) no . . 2_655 .
C41 C40 C47 C47 141.2(14) no . . 2_655 .
C41 C40 C47 C49 162.9(5) no . . 2_655 2_655
C41 C40 C47 C49 167.8(5) no . . 2_655 .
C47 C40 C41 C42 -2.9(6) no 2_655 . . .
C47 C40 C41 C47 -0.0(3) no 2_655 . . 2_655
C41 C40 C49 C47 -5.0(8) no . . . .
C41 C40 C49 C47 -14.0(6) no . . . 2_655
C49 C40 C41 C42 5.8(8) no . . . .
C49 C40 C41 C47 8.6(4) no . . . 2_655
C47 C40 C49 C47 9.0(4) no 2_655 . . .
C47 C40 C49 C47 0.0(4) no 2_655 . . 2_655
C49 C40 C47 C41 -167.8(6) no . . 2_655 .
C49 C40 C47 C42 -165.9(7) no . . 2_655 .
C49 C40 C47 C43 -171.6(9) no . . 2_655 .
C49 C40 C47 C47 -26.5(12) no . . 2_655 .
C49 C40 C47 C49 -4.8(5) no . . 2_655 2_655
C49 C40 C47 C49 -0.0(5) no . . 2_655 .
C40 C41 C42 C43 9.3(9) no . . . .
C40 C41 C42 C47 2.5(5) no . . . 2_655
C40 C41 C47 C40 0.0(2) no . . 2_655 .
C40 C41 C47 C42 -177.4(5) no . . 2_655 .
C40 C41 C47 C43 177.1(5) no . . 2_655 .
C40 C41 C47 C47 -149.6(12) no . . 2_655 .
C40 C41 C47 C49 -38.7(11) no . . 2_655 2_655
C40 C41 C47 C49 -13.4(5) no . . 2_655 .
C42 C41 C47 C40 177.4(5) no . . 2_655 .
C42 C41 C47 C42 -0.0(3) no . . 2_655 .
C42 C41 C47 C43 -5.5(4) no . . 2_655 .
C42 C41 C47 C47 27.9(11) no . . 2_655 .
C42 C41 C47 C49 138.7(11) no . . 2_655 2_655
C42 C41 C47 C49 164.0(6) no . . 2_655 .
C47 C41 C42 C43 6.9(5) no 2_655 . . .
C47 C41 C42 C47 -0.00(19) no 2_655 . . 2_655
C41 C42 C43 C42 163.3(3) no . . . 2_655
C41 C42 C43 C47 -27.5(7) no . . . .
C41 C42 C43 C47 -8.0(5) no . . . 2_655
C41 C42 C47 C40 -1.8(4) no . . 2_655 .
C41 C42 C47 C41 -0.0(3) no . . 2_655 .
C41 C42 C47 C43 172.0(5) no . . 2_655 .
C41 C42 C47 C47 -166.2(6) no . . 2_655 .
C41 C42 C47 C49 -146.2(10) no . . 2_655 2_655
C41 C42 C47 C49 -43.0(15) no . . 2_655 .
C43 C42 C47 C40 -173.8(4) no . . 2_655 .
C43 C42 C47 C41 -172.0(5) no . . 2_655 .
C43 C42 C47 C43 0.00(5) no . . 2_655 .
C43 C42 C47 C47 21.8(4) no . . 2_655 .
C43 C42 C47 C49 41.8(9) no . . 2_655 2_655
C43 C42 C47 C49 145.0(16) no . . 2_655 .
C47 C42 C43 C42 171.3(5) no 2_655 . . 2_655
C47 C42 C43 C47 -19.5(4) no 2_655 . . .
C47 C42 C43 C47 0.0(3) no 2_655 . . 2_655
C42 C43 C47 C40 -165.6(5) no . . . 2_655
C42 C43 C47 C41 -168.3(4) no . . . 2_655
C42 C43 C47 C42 -174.0(4) no . . . 2_655
C42 C43 C47 C47 28.4(5) no . . . 2_655
C42 C43 C47 C49 27.2(6) no . . . .
C42 C43 C47 C49 31.7(14) no . . . 2_655
C42 C43 C47 C40 8.4(6) no . . 2_655 .
C42 C43 C47 C41 5.7(3) no . . 2_655 .
C42 C43 C47 C42 0.0(3) no . . 2_655 .
C42 C43 C47 C47 -157.5(4) no . . 2_655 .
C42 C43 C47 C49 -158.7(5) no . . 2_655 2_655
C42 C43 C47 C49 -154.2(12) no . . 2_655 .
C42 C43 C47 C40 8.4(6) no 2_655 . . 2_655
C42 C43 C47 C41 5.7(3) no 2_655 . . 2_655
C42 C43 C47 C42 0.0(3) no 2_655 . . 2_655
C42 C43 C47 C47 -157.5(4) no 2_655 . . 2_655
C42 C43 C47 C49 -158.7(5) no 2_655 . . .
C42 C43 C47 C49 -154.2(12) no 2_655 . . 2_655
C42 C43 C47 C40 -165.6(5) no 2_655 . 2_655 .
C42 C43 C47 C41 -168.3(4) no 2_655 . 2_655 .
C42 C43 C47 C42 -174.0(4) no 2_655 . 2_655 .
C42 C43 C47 C47 28.4(5) no 2_655 . 2_655 .
C42 C43 C47 C49 27.2(6) no 2_655 . 2_655 2_655
C42 C43 C47 C49 31.7(14) no 2_655 . 2_655 .
C47 C43 C47 C40 165.9(8) no . . 2_655 .
C47 C43 C47 C41 163.2(5) no . . 2_655 .
C47 C43 C47 C42 157.5(4) no . . 2_655 .
C47 C43 C47 C47 0.0(4) no . . 2_655 .
C47 C43 C47 C49 -1.2(4) no . . 2_655 2_655
C47 C43 C47 C49 3.3(10) no . . 2_655 .
C47 C43 C47 C40 165.9(8) no 2_655 . . 2_655
C47 C43 C47 C41 163.2(5) no 2_655 . . 2_655
C47 C43 C47 C42 157.5(4) no 2_655 . . 2_655
C47 C43 C47 C47 0.0(4) no 2_655 . . 2_655
C47 C43 C47 C49 -1.2(4) no 2_655 . . .
C47 C43 C47 C49 3.3(10) no 2_655 . . 2_655
C45 C44 C46 C45 0.00(19) no . . 3_655 .
C45 C44 C46 C46 -9.5(4) no . . 3_655 .
C45 C44 C46 C48 179.7(5) no . . 3_655 .
C45 C44 C46 C51 -168.4(6) no . . 3_655 3_655
C46 C44 C45 C46 13.3(5) no 3_655 . . .
C46 C44 C45 C46 0.0(3) no 3_655 . . 3_655
C45 C44 C48 C46 -0.3(4) no . . . 3_655
C45 C44 C48 C51 -11.6(7) no . . . 3_655
C48 C44 C45 C46 13.6(8) no . . . .
C48 C44 C45 C46 0.3(4) no . . . 3_655
C46 C44 C48 C46 0.0(3) no 3_655 . . 3_655
C46 C44 C48 C51 -11.4(4) no 3_655 . . 3_655
C48 C44 C46 C45 -179.7(5) no . . 3_655 .
C48 C44 C46 C46 170.8(5) no . . 3_655 .
C48 C44 C46 C48 0.0(2) no . . 3_655 .
C48 C44 C46 C51 11.9(5) no . . 3_655 3_655
C44 C45 C46 C45 -14.5(9) no . . . 3_655
C44 C45 C46 C46 -14.5(7) no . . . 3_655
C44 C45 C46 C48 179.6(6) no . . . 3_655
C44 C45 C46 C51 179.8(6) no . . . .
C44 C45 C46 C44 0.0(4) no . . 3_655 .
C44 C45 C46 C45 168.0(6) no . . 3_655 3_655
C44 C45 C46 C46 168.0(5) no . . 3_655 .
C44 C45 C46 C48 -0.3(5) no . . 3_655 .
C46 C45 C46 C44 -168.0(5) no . . 3_655 .
C46 C45 C46 C45 0.0(5) no . . 3_655 3_655
C46 C45 C46 C46 0.0(3) no . . 3_655 .
C46 C45 C46 C48 -168.3(6) no . . 3_655 .
C46 C45 C46 C45 0.0(4) no 3_655 . . 3_655
C46 C45 C46 C46 0.0(3) no 3_655 . . 3_655
C46 C45 C46 C48 -166.0(8) no 3_655 . . 3_655
C46 C45 C46 C51 -165.7(5) no 3_655 . . .
C46 C45 C51 C46 0.0(4) no . . . .
C46 C45 C51 C48 0.3(7) no . . . 3_655
C51 C45 C46 C45 165.7(8) no . . . 3_655
C51 C45 C46 C46 165.7(6) no . . . 3_655
C51 C45 C46 C48 -0.2(6) no . . . 3_655
C51 C45 C46 C51 -0.0(5) no . . . .
C46 C45 C51 C46 13.0(5) no 3_655 . . .
C46 C45 C51 C48 13.3(11) no 3_655 . . 3_655
C51 C45 C46 C44 -179.5(5) no . . 3_655 .
C51 C45 C46 C45 -11.5(7) no . . 3_655 3_655
C51 C45 C46 C46 -11.5(4) no . . 3_655 .
C51 C45 C46 C48 -179.8(5) no . . 3_655 .
C44 C46 C46 C44 180(268025) no 3_655 . 3_655 .
C44 C46 C46 C45 -9.7(4) no 3_655 . 3_655 3_655
C44 C46 C46 C45 170.3(6) no 3_655 . 3_655 .
C44 C46 C46 C48 -158.2(13) no 3_655 . 3_655 .
C44 C46 C46 C51 -31.2(10) no 3_655 . 3_655 3_655
C44 C46 C48 C44 0.0(3) no 3_655 . 3_655 3_655
C44 C46 C48 C51 -166.5(5) no 3_655 . 3_655 .
C44 C46 C51 C45 -167.9(6) no 3_655 . . .
C44 C46 C51 C48 12.4(6) no 3_655 . . 3_655
C45 C46 C46 C44 9.7(4) no . . 3_655 .
C45 C46 C46 C45 180(228338) no . . 3_655 3_655
C45 C46 C46 C45 0.0(2) no . . 3_655 .
C45 C46 C46 C48 31.5(14) no . . 3_655 .
C45 C46 C46 C51 158.5(9) no . . 3_655 3_655
C45 C46 C48 C44 166.8(7) no . . 3_655 3_655
C45 C46 C48 C51 0.3(5) no . . 3_655 .
C45 C46 C51 C45 0.0(2) no . . . .
C45 C46 C51 C48 -179.8(6) no . . . 3_655
C45 C46 C46 C44 -170.3(5) no 3_655 . 3_655 .
C45 C46 C46 C45 -0.0(2) no 3_655 . 3_655 3_655
C45 C46 C46 C45 180(228338) no 3_655 . 3_655 .
C45 C46 C46 C48 -148.5(15) no 3_655 . 3_655 .
C45 C46 C46 C51 -21.5(8) no 3_655 . 3_655 3_655
C45 C46 C48 C44 -0.3(4) no 3_655 . 3_655 3_655
C45 C46 C48 C51 -166.8(6) no 3_655 . 3_655 .
C46 C46 C48 C44 25.3(14) no 3_655 . 3_655 3_655
C46 C46 C48 C51 -141.2(16) no 3_655 . 3_655 .
C48 C46 C46 C44 158.2(13) no 3_655 . 3_655 .
C48 C46 C46 C45 -31.5(15) no 3_655 . 3_655 3_655
C48 C46 C46 C45 148.5(16) no 3_655 . 3_655 .
C48 C46 C46 C48 -180(259575) no 3_655 . 3_655 .
C48 C46 C46 C51 -53(2) no 3_655 . 3_655 3_655
C46 C46 C51 C45 -21.0(10) no 3_655 . . .
C46 C46 C51 C48 159.2(10) no 3_655 . . 3_655
C51 C46 C46 C44 31.2(12) no . . 3_655 .
C51 C46 C46 C45 -158.5(11) no . . 3_655 3_655
C51 C46 C46 C45 21.5(10) no . . 3_655 .
C51 C46 C46 C48 53(2) no . . 3_655 .
C51 C46 C46 C51 180(277877) no . . 3_655 3_655
C48 C46 C51 C45 179.8(6) no 3_655 . . .
C48 C46 C51 C48 0.0(3) no 3_655 . . 3_655
C51 C46 C48 C44 166.5(7) no . . 3_655 3_655
C51 C46 C48 C51 0.0(6) no . . 3_655 .
C40 C47 C47 C40 55(3) no 2_655 . 2_655 .
C40 C47 C47 C41 170.9(9) no 2_655 . 2_655 .
C40 C47 C47 C42 -168.6(14) no 2_655 . 2_655 .
C40 C47 C47 C43 -152.7(16) no 2_655 . 2_655 .
C40 C47 C47 C49 25.7(14) no 2_655 . 2_655 2_655
C40 C47 C47 C49 28.8(17) no 2_655 . 2_655 .
C40 C47 C49 C40 -178.6(5) no 2_655 . . .
C40 C47 C49 C47 -167.9(6) no 2_655 . . 2_655
C40 C47 C49 C49 7.2(6) no 2_655 . . 2_655
C40 C47 C49 C40 0.00(15) no 2_655 . 2_655 2_655
C40 C47 C49 C47 -169.8(5) no 2_655 . 2_655 2_655
C40 C47 C49 C49 -173.2(7) no 2_655 . 2_655 .
C41 C47 C47 C40 170.9(9) no 2_655 . 2_655 .
C41 C47 C47 C41 -72.7(18) no 2_655 . 2_655 .
C41 C47 C47 C42 -52.3(13) no 2_655 . 2_655 .
C41 C47 C47 C43 -36.4(12) no 2_655 . 2_655 .
C41 C47 C47 C49 142.1(14) no 2_655 . 2_655 2_655
C41 C47 C47 C49 145.2(11) no 2_655 . 2_655 .
C41 C47 C49 C40 -149.9(10) no 2_655 . . .
C41 C47 C49 C47 -139.3(13) no 2_655 . . 2_655
C41 C47 C49 C49 35.8(13) no 2_655 . . 2_655
C41 C47 C49 C40 9.6(5) no 2_655 . 2_655 2_655
C41 C47 C49 C47 -160.2(7) no 2_655 . 2_655 2_655
C41 C47 C49 C49 -163.6(5) no 2_655 . 2_655 .
C42 C47 C47 C40 -168.6(13) no 2_655 . 2_655 .
C42 C47 C47 C41 -52.3(13) no 2_655 . 2_655 .
C42 C47 C47 C42 -31.8(6) no 2_655 . 2_655 .
C42 C47 C47 C43 -15.9(4) no 2_655 . 2_655 .
C42 C47 C47 C49 162.5(7) no 2_655 . 2_655 2_655
C42 C47 C47 C49 165.7(5) no 2_655 . 2_655 .
C42 C47 C49 C40 -38.4(14) no 2_655 . . .
C42 C47 C49 C47 -27.8(11) no 2_655 . . 2_655
C42 C47 C49 C49 147.4(11) no 2_655 . . 2_655
C42 C47 C49 C40 43.0(18) no 2_655 . 2_655 2_655
C42 C47 C49 C47 -126.8(19) no 2_655 . 2_655 2_655
C42 C47 C49 C49 -130.2(17) no 2_655 . 2_655 .
C43 C47 C47 C40 -152.7(16) no . . 2_655 .
C43 C47 C47 C41 -36.4(11) no . . 2_655 .
C43 C47 C47 C42 -15.9(3) no . . 2_655 .
C43 C47 C47 C43 0.0 no . . 2_655 .
C43 C47 C47 C49 178.4(5) no . . 2_655 2_655
C43 C47 C47 C49 -178.4(5) no . . 2_655 .
C43 C47 C49 C40 -9.0(8) no . . . .
C43 C47 C49 C47 1.6(5) no . . . 2_655
C43 C47 C49 C49 176.7(7) no . . . 2_655
C43 C47 C49 C40 166.7(15) no . . 2_655 2_655
C43 C47 C49 C47 -3.1(12) no . . 2_655 2_655
C43 C47 C49 C49 -6.5(18) no . . 2_655 .
C47 C47 C49 C40 -10.6(6) no 2_655 . . .
C47 C47 C49 C47 -0.0(5) no 2_655 . . 2_655
C47 C47 C49 C49 175.2(9) no 2_655 . . 2_655
C49 C47 C47 C40 25.7(14) no . . 2_655 .
C49 C47 C47 C41 142.1(14) no . . 2_655 .
C49 C47 C47 C42 162.5(8) no . . 2_655 .
C49 C47 C47 C43 178.4(7) no . . 2_655 .
C49 C47 C47 C49 -3.1(6) no . . 2_655 2_655
C49 C47 C47 C49 0.0(5) no . . 2_655 .
C47 C47 C49 C40 169.8(6) no 2_655 . 2_655 2_655
C47 C47 C49 C47 -0.0(3) no 2_655 . 2_655 2_655
C47 C47 C49 C49 -3.4(7) no 2_655 . 2_655 .
C49 C47 C47 C40 28.8(17) no 2_655 . 2_655 .
C49 C47 C47 C41 145.2(12) no 2_655 . 2_655 .
C49 C47 C47 C42 165.7(6) no 2_655 . 2_655 .
C49 C47 C47 C43 -178.4(7) no 2_655 . 2_655 .
C49 C47 C47 C49 0.0(5) no 2_655 . 2_655 2_655
C49 C47 C47 C49 3.1(6) no 2_655 . 2_655 .
C49 C47 C49 C40 173.2(8) no . . 2_655 2_655
C49 C47 C49 C47 3.4(7) no . . 2_655 2_655
C49 C47 C49 C49 -0.0(5) no . . 2_655 .
C49 C47 C49 C40 174.2(11) no 2_655 . . .
C49 C47 C49 C47 -175.2(10) no 2_655 . . 2_655
C49 C47 C49 C49 -0.0(7) no 2_655 . . 2_655
C44 C48 C51 C45 14.2(12) no . . 3_655 3_655
C44 C48 C51 C46 14.0(7) no . . 3_655 3_655
C46 C48 C51 C45 0.3(7) no 3_655 . 3_655 3_655
C46 C48 C51 C46 -0.0(4) no 3_655 . 3_655 3_655
C47 C49 C49 C47 -3.8(8) no . . 2_655 2_655
C47 C49 C49 C47 -0.0(4) no . . 2_655 .
C47 C49 C49 C47 -0.0(4) no 2_655 . 2_655 2_655
C47 C49 C49 C47 3.8(8) no 2_655 . 2_655 .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ni1 C4 3.279(3) no . .
Ni1 C16 3.456(3) no . .
Ni1 C29 3.150(3) no . .
Ni1 C39 3.173(3) no . .
N1 C4 3.543(4) no . .
N1 C22 2.881(4) no . .
N1 C25 2.923(4) no . .
N2 C10 2.898(4) no . .
N2 C13 2.905(4) no . .
N2 C16 3.549(4) no . .
C1 C5 3.355(4) no . .
C1 C9 3.303(4) no . .
C1 C10 3.520(4) no . .
C1 C13 3.449(4) no . .
C1 C17 3.323(4) no . .
C1 C21 3.379(4) no . .
C1 C22 3.464(4) no . .
C1 C25 3.543(4) no . .
C2 C4 3.586(4) no . .
C2 C17 3.241(4) no . .
C2 C21 3.391(4) no . .
C2 C22 3.396(4) no . .
C3 C5 3.334(4) no . .
C3 C9 3.353(4) no . .
C3 C10 3.556(4) no . .
C3 C13 3.575(4) no . .
C3 C16 3.582(4) no . .
C4 C7 2.743(4) no . .
C4 C12 3.393(6) no . .
C4 C15 3.533(5) no . .
C5 C8 2.807(4) no . .
C6 C9 2.804(5) no . .
C6 C11 3.035(6) no . .
C6 C12 3.197(6) no . .
C8 C14 3.026(5) no . .
C8 C15 3.146(6) no . .
C16 C19 2.754(4) no . .
C16 C23 3.593(5) no . .
C16 C24 3.584(5) no . .
C16 C26 3.382(5) no . .
C17 C20 2.808(4) no . .
C18 C21 2.811(4) no . .
C18 C23 3.057(5) no . .
C18 C24 3.114(5) no . .
C20 C26 3.298(5) no . .
C20 C27 2.966(4) no . .
C28 C31 2.841(4) no . .
C28 C35 2.932(4) no . .
C29 C32 2.757(4) no . .
C30 C33 2.763(5) no . .
C33 C34 2.924(4) no . .
C33 C35 3.034(4) no . .
C34 C37 2.821(5) no . .
C35 C38 2.750(5) no . .
C36 C39 2.770(5) no . .
C41 C42 3.537(10) no . 2_655
C51 C51 3.494(12) no . 3_655
C12 C20 3.452(5) no . 6_655
C14 C14 3.428(5) no . 3_666
C19 C28 3.564(4) no . 6_645
C19 C33 3.590(4) no . 6_645
C20 C12 3.452(5) no . 6_645
C23 C41 3.412(7) no . .
C28 C19 3.564(4) no . 6_655
C33 C19 3.590(4) no . 6_655
C40 C44 3.465(8) no . .
C41 C23 3.412(7) no . .
C41 C44 3.095(9) no . .
C42 C44 3.377(10) no . .
C44 C40 3.465(8) no . .
C44 C41 3.095(9) no . .
C44 C42 3.377(10) no . .
Ni1 H12C 2.8574 no . .
Ni1 H15A 2.8936 no . .
Ni1 H23C 3.5828 no . .
Ni1 H26C 2.7326 no . .
Ni1 H29 2.7466 no . .
Ni1 H39 2.8270 no . .
N1 H3 3.1199 no . .
N1 H10 3.5300 no . .
N1 H13 3.4270 no . .
N1 H22 2.3739 no . .
N1 H25 2.4797 no . .
N1 H26C 3.2509 no . .
N2 H2 3.1165 no . .
N2 H10 2.4100 no . .
N2 H12C 3.3418 no . .
N2 H13 2.4117 no . .
N2 H22 3.2626 no . .
N3 H15A 3.1532 no . .
N3 H29 2.5969 no . .
N3 H33 2.6687 no . .
N3 H35 2.6447 no . .
N3 H39 2.5979 no . .
C1 H2 3.1841 no . .
C1 H3 3.1864 no . .
C1 H10 2.9618 no . .
C1 H12C 3.1800 no . .
C1 H13 2.8334 no . .
C1 H15A 3.4458 no . .
C1 H22 2.7552 no . .
C1 H25 3.0587 no . .
C1 H26C 3.0614 no . .
C2 H10 3.5063 no . .
C2 H13 3.4797 no . .
C2 H22 2.7768 no . .
C2 H24B 3.4164 no . .
C2 H25 3.0068 no . .
C3 H10 2.8433 no . .
C3 H13 2.8976 no . .
C3 H22 3.3015 no . .
C4 H3 2.8026 no . .
C4 H6 3.2467 no . .
C4 H8 3.2493 no . .
C4 H10 2.5881 no . .
C4 H12C 3.1751 no . .
C4 H13 2.6024 no . .
C4 H15A 3.3859 no . .
C4 H29 2.9588 no . .
C5 H3 3.4873 no . .
C5 H7 3.2722 no . .
C5 H11A 2.7123 no . .
C5 H11B 2.7659 no . .
C5 H11C 3.3673 no . .
C5 H12A 3.3247 no . .
C5 H12B 2.6899 no . .
C5 H12C 2.6332 no . .
C5 H29 3.1409 no . .
C6 H8 3.2548 no . .
C6 H10 3.3116 no . .
C6 H11A 3.1928 no . .
C6 H11B 2.8050 no . .
C6 H12B 2.9604 no . .
C6 H12C 3.4685 no . .
C6 H29 3.2389 no . .
C6 H30 3.3457 no . .
C7 H29 3.1977 no . .
C7 H30 3.1221 no . .
C8 H6 3.2542 no . .
C8 H13 3.3183 no . .
C8 H14A 2.7567 no . .
C8 H14B 3.2369 no . .
C8 H15A 3.4060 no . .
C8 H15B 2.8973 no . .
C8 H29 3.0292 no . .
C9 H3 3.5349 no . .
C9 H7 3.2645 no . .
C9 H14A 2.7230 no . .
C9 H14B 2.7027 no . .
C9 H14C 3.3557 no . .
C9 H15A 2.6764 no . .
C9 H15B 2.7213 no . .
C9 H15C 3.3489 no . .
C9 H29 2.9167 no . .
C10 H6 2.6856 no . .
C11 H6 2.7861 no . .
C11 H12A 2.6968 no . .
C11 H12B 2.7377 no . .
C11 H12C 3.3568 no . .
C12 H6 3.2010 no . .
C12 H11A 3.3606 no . .
C12 H11B 2.7136 no . .
C12 H11C 2.7127 no . .
C13 H8 2.6681 no . .
C13 H22 3.4971 no . .
C14 H8 2.8150 no . .
C14 H15A 3.3447 no . .
C14 H15B 2.6898 no . .
C14 H15C 2.6806 no . .
C15 H8 3.0596 no . .
C15 H14A 2.6937 no . .
C15 H14B 3.3470 no . .
C15 H14C 2.6714 no . .
C15 H29 3.3786 no . .
C16 H2 2.7768 no . .
C16 H18 3.2456 no . .
C16 H20 3.2530 no . .
C16 H22 2.5837 no . .
C16 H23C 3.4851 no . .
C16 H24B 3.4842 no . .
C16 H25 2.6273 no . .
C16 H26C 3.1532 no . .
C17 H2 3.3897 no . .
C17 H19 3.2784 no . .
C17 H23A 3.3392 no . .
C17 H23B 2.7255 no . .
C17 H23C 2.6508 no . .
C17 H24A 3.3528 no . .
C17 H24B 2.6952 no . .
C17 H24C 2.7171 no . .
C18 H20 3.2599 no . .
C18 H22 3.3234 no . .
C18 H23B 2.8106 no . .
C18 H23C 3.2527 no . .
C18 H24B 3.3757 no . .
C18 H24C 2.8462 no . .
C20 H18 3.2612 no . .
C20 H25 3.3059 no . .
C20 H26A 3.0915 no . .
C20 H26C 3.5951 no . .
C20 H27B 2.7194 no . .
C20 H27C 3.0980 no . .
C21 H2 3.5449 no . .
C21 H19 3.2845 no . .
C21 H26A 2.7181 no . .
C21 H26B 3.3456 no . .
C21 H26C 2.6643 no . .
C21 H27A 3.3730 no . .
C21 H27B 2.7454 no . .
C21 H27C 2.7278 no . .
C22 H13 3.5069 no . .
C22 H18 2.6710 no . .
C23 H18 2.9003 no . .
C23 H24A 2.6974 no . .
C23 H24B 3.3601 no . .
C23 H24C 2.7302 no . .
C24 H18 2.9820 no . .
C24 H23A 2.7189 no . .
C24 H23B 2.7058 no . .
C24 H23C 3.3613 no . .
C25 H20 2.6913 no . .
C26 H20 3.3323 no . .
C26 H27A 2.6789 no . .
C26 H27B 2.7132 no . .
C26 H27C 3.3534 no . .
C27 H20 2.6696 no . .
C27 H26A 2.7064 no . .
C27 H26B 2.6862 no . .
C27 H26C 3.3532 no . .
C28 H15A 3.5789 no . .
C28 H30 3.2880 no . .
C28 H32 3.2824 no . .
C28 H35 2.6943 no . .
C29 H12C 3.3317 no . .
C29 H15A 3.3544 no . .
C29 H31 3.2827 no . .
C29 H33 3.2536 no . .
C30 H32 3.2411 no . .
C31 H29 3.2720 no . .
C31 H33 3.2672 no . .
C32 H30 3.2417 no . .
C33 H29 3.2533 no . .
C33 H31 3.2782 no . .
C33 H35 2.7121 no . .
C34 H33 2.6705 no . .
C34 H36 3.2884 no . .
C34 H38 3.2774 no . .
C35 H33 2.6602 no . .
C35 H37 3.2593 no . .
C35 H39 3.2560 no . .
C36 H38 3.2421 no . .
C37 H35 3.2522 no . .
C37 H39 3.2613 no . .
C38 H36 3.2429 no . .
C39 H35 3.2513 no . .
C39 H37 3.2697 no . .
H2 H3 2.4866 no . .
H2 H22 3.1781 no . .
H2 H24B 3.1099 no . .
H2 H25 3.3080 no . .
H3 H10 3.1601 no . .
H3 H13 3.2806 no . .
H6 H7 2.3230 no . .
H6 H11A 3.0519 no . .
H6 H11B 2.2684 no . .
H6 H12B 2.7557 no . .
H6 H30 3.4715 no . .
H7 H8 2.3176 no . .
H7 H30 3.1181 no . .
H8 H14A 2.2633 no . .
H8 H14B 3.1746 no . .
H8 H15A 3.5142 no . .
H8 H15B 2.5696 no . .
H8 H29 3.5331 no . .
H10 H11A 2.3484 no . .
H10 H11B 2.8451 no . .
H10 H11C 2.3208 no . .
H10 H12A 2.3523 no . .
H10 H12B 2.8581 no . .
H10 H12C 2.3480 no . .
H10 H25 3.3459 no . .
H11A H12A 3.5911 no . .
H11B H12A 2.9753 no . .
H11B H12B 2.5672 no . .
H11C H12A 2.5223 no . .
H11C H12B 3.0357 no . .
H11C H12C 3.5889 no . .
H12A H26B 3.3146 no . .
H12B H29 3.5609 no . .
H12C H26B 3.5013 no . .
H12C H26C 3.1079 no . .
H12C H29 3.0442 no . .
H13 H14A 2.8614 no . .
H13 H14B 2.3606 no . .
H13 H14C 2.3538 no . .
H13 H15A 2.3765 no . .
H13 H15B 2.8704 no . .
H13 H15C 2.3597 no . .
H13 H22 2.5590 no . .
H14A H15A 3.5861 no . .
H14A H15B 2.5159 no . .
H14A H15C 2.9771 no . .
H14B H15B 3.5884 no . .
H14B H15C 3.5708 no . .
H14C H15A 3.5650 no . .
H14C H15B 2.9577 no . .
H14C H15C 2.4821 no . .
H15A H23C 3.4694 no . .
H15A H29 2.7516 no . .
H15B H29 3.3673 no . .
H15C H23A 3.0860 no . .
H15C H23C 3.4965 no . .
H18 H19 2.3251 no . .
H18 H23B 2.3785 no . .
H18 H23C 3.2695 no . .
H18 H24B 3.4252 no . .
H18 H24C 2.4599 no . .
H19 H20 2.3355 no . .
H20 H25 3.5844 no . .
H20 H26A 2.9402 no . .
H20 H27A 3.5760 no . .
H20 H27B 2.1392 no . .
H20 H27C 2.8842 no . .
H22 H23A 2.3359 no . .
H22 H23B 2.8573 no . .
H22 H23C 2.3665 no . .
H22 H24A 2.3584 no . .
H22 H24B 2.3535 no . .
H22 H24C 2.8616 no . .
H23A H24A 2.5293 no . .
H23A H24B 3.5975 no . .
H23A H24C 3.0359 no . .
H23B H24A 2.9671 no . .
H23B H24C 2.5507 no . .
H23C H24A 3.5941 no . .
H25 H26A 2.8630 no . .
H25 H26B 2.3515 no . .
H25 H26C 2.3643 no . .
H25 H27A 2.3549 no . .
H25 H27B 2.8616 no . .
H25 H27C 2.3568 no . .
H26A H27A 2.9707 no . .
H26A H27B 2.5449 no . .
H26A H39 3.5164 no . .
H26B H27A 2.4863 no . .
H26B H27B 2.9918 no . .
H26B H27C 3.5726 no . .
H26C H27A 3.5704 no . .
H26C H39 3.0288 no . .
H29 H30 2.3228 no . .
H30 H31 2.3512 no . .
H31 H32 2.3400 no . .
H32 H33 2.3163 no . .
H33 H35 2.5344 no . .
H35 H36 2.3126 no . .
H36 H37 2.3475 no . .
H37 H38 2.3257 no . .
H38 H39 2.3284 no . .
Ni1 H19 3.2038 no . 6_655
N3 H19 2.7330 no . 6_655
C2 H11C 3.1837 no . 7_666
C2 H24C 3.5153 no . 7_656
C3 H11C 3.1225 no . 7_666
C3 H33 3.2560 no . 4_565
C4 H36 3.5567 no . 4_565
C5 H37 3.2003 no . 4_565
C6 H37 3.3149 no . 4_565
C7 H31 3.5059 no . 2_655
C7 H36 3.4158 no . 4_565
C8 H36 3.1578 no . 4_565
C9 H36 3.2429 no . 4_565
C10 H38 3.4670 no . 6_655
C11 H2 3.5771 no . 7_666
C11 H24C 3.3161 no . 1_565
C11 H37 3.2779 no . 4_565
C12 H20 3.2004 no . 6_655
C12 H26A 3.2226 no . 6_655
C12 H38 3.2136 no . 6_655
C12 H39 3.4324 no . 6_655
C14 H14A 3.1484 no . 3_666
C14 H14B 3.0611 no . 3_666
C14 H14C 3.5267 no . 3_666
C14 H32 3.4469 no . 4_565
C14 H33 3.3114 no . 4_565
C14 H35 3.0558 no . 2_655
C14 H35 3.3736 no . 4_565
C14 H36 3.5413 no . 4_565
C15 H15B 3.1331 no . 2_655
C16 H24B 3.2422 no . 7_656
C17 H2 3.5369 no . 7_656
C18 H2 2.9592 no . 7_656
C18 H26B 3.3775 no . 6_645
C18 H26C 3.5796 no . 6_645
C19 H2 3.3442 no . 7_656
C19 H12C 3.1772 no . 6_645
C19 H24B 3.4831 no . 7_656
C19 H26C 3.4091 no . 6_645
C20 H12A 3.4410 no . 6_645
C20 H12B 3.1765 no . 6_645
C20 H12C 3.1697 no . 6_645
C20 H24B 3.1423 no . 7_656
C21 H24B 3.0291 no . 7_656
C24 H2 3.3388 no . 7_656
C24 H11B 3.5296 no . 1_545
C24 H27C 2.9426 no . 7_656
C24 H32 3.4778 no . 4_565
C25 H38 3.3812 no . 6_655
C26 H12B 3.4101 no . 6_645
C26 H18 3.3121 no . 6_655
C26 H38 3.2943 no . 6_655
C27 H24A 3.4819 no . 7_656
C27 H31 3.5614 no . 6_645
C27 H37 3.1790 no . 6_655
C27 H38 3.5790 no . 6_655
C28 H19 2.8555 no . 6_655
C28 H20 3.1830 no . 6_655
C29 H8 3.3361 no . 2_655
C29 H20 3.1774 no . 6_655
C30 H7 3.3030 no . 2_655
C30 H8 2.9192 no . 2_655
C30 H20 3.1764 no . 6_655
C30 H27B 3.3463 no . 6_655
C31 H7 3.1777 no . 2_655
C31 H8 2.9522 no . 2_655
C31 H20 3.1979 no . 6_655
C31 H27B 2.9878 no . 6_655
C31 H27C 3.5983 no . 6_655
C32 H8 3.3914 no . 2_655
C32 H14B 3.4784 no . 4_564
C32 H14C 3.3114 no . 4_564
C32 H20 3.1757 no . 6_655
C32 H24A 3.3092 no . 4_564
C32 H27B 3.5292 no . 6_655
C33 H14A 3.5222 no . 2_655
C33 H14B 3.1043 no . 4_564
C33 H14C 3.5795 no . 4_564
C33 H19 3.1006 no . 6_655
C33 H20 3.1544 no . 6_655
C34 H3 3.0813 no . 4_564
C34 H19 3.3928 no . 6_655
C35 H3 3.1467 no . 4_564
C35 H14A 3.3566 no . 2_655
C35 H14B 2.8677 no . 4_564
C35 H14C 3.5867 no . 2_655
C36 H3 3.0673 no . 4_564
C36 H14B 3.0925 no . 4_564
C37 H3 2.9118 no . 4_564
C37 H11A 3.1141 no . 4_564
C37 H27A 2.7924 no . 6_645
C38 H3 2.8462 no . 4_564
C38 H11A 3.4364 no . 4_564
C38 H11C 3.3514 no . 6_645
C38 H12A 3.0330 no . 6_645
C38 H26B 3.1147 no . 6_645
C38 H27A 3.0833 no . 6_645
C39 H3 2.9191 no . 4_564
C39 H11C 3.5600 no . 6_645
C39 H12A 3.0669 no . 6_645
C40 H23A 3.4579 no . .
C40 H23B 3.4411 no . .
C40 H27A 3.5558 no . 6_645
C40 H27B 3.3649 no . 6_645
C40 H30 3.1990 no . 1_545
C40 H31 3.4710 no . 1_545
C41 H23A 3.1885 no . .
C41 H23B 3.3758 no . .
C41 H23C 3.1066 no . .
C41 H27A 3.4359 no . 6_645
C42 H15C 3.1528 no . .
C42 H15C 2.9930 no . 2_655
C42 H23A 3.2877 no . .
C42 H23C 3.4114 no . .
C43 H15C 3.1084 no . .
C43 H15C 3.1084 no . 2_655
C43 H23A 3.4318 no . .
C43 H23A 3.4318 no . 2_655
C44 H31 3.4488 no . 3_665
C44 H32 3.3803 no . 3_665
C44 H36 3.0747 no . .
C45 H7 3.5486 no . 4_564
C45 H31 3.3242 no . 1_545
C45 H31 3.3274 no . 3_665
C45 H36 3.2883 no . .
C45 H37 3.5625 no . .
C46 H7 3.5285 no . 4_564
C46 H31 3.1883 no . 1_545
C46 H31 3.1677 no . 3_665
C47 H23A 3.4072 no . 2_655
C48 H7 3.5234 no . 2_645
C48 H23A 3.2258 no . 2_655
C48 H24A 3.1279 no . 2_655
C48 H31 3.5581 no . 3_665
C48 H32 3.2489 no . 3_665
C49 H7 3.3319 no . 1_545
C49 H7 3.3550 no . 2_645
C49 H30 3.1359 no . 1_545
C51 H6 3.3890 no . 4_564
C51 H7 3.2126 no . 4_564
C51 H24A 3.3270 no . 4_554
C51 H27C 3.1686 no . 6_645
C51 H31 3.3318 no . 1_545
H2 C11 3.5771 no . 7_666
H2 C17 3.5369 no . 7_656
H2 C18 2.9592 no . 7_656
H2 C19 3.3442 no . 7_656
H2 C24 3.3388 no . 7_656
H2 H11B 3.4789 no . 7_666
H2 H11C 3.0222 no . 7_666
H2 H18 2.8376 no . 7_656
H2 H19 3.4692 no . 7_656
H2 H24B 3.0777 no . 7_656
H2 H24C 2.7717 no . 7_656
H3 C34 3.0813 no . 4_565
H3 C35 3.1467 no . 4_565
H3 C36 3.0673 no . 4_565
H3 C37 2.9118 no . 4_565
H3 C38 2.8462 no . 4_565
H3 C39 2.9191 no . 4_565
H3 H11C 2.9003 no . 7_666
H3 H33 2.8994 no . 4_565
H3 H37 3.4059 no . 4_565
H3 H38 3.3352 no . 4_565
H3 H39 3.4245 no . 4_565
H6 C51 3.3890 no . 4_565
H6 H23B 3.5673 no . 1_565
H6 H37 3.5306 no . 4_565
H7 C30 3.3030 no . 2_655
H7 C31 3.1777 no . 2_655
H7 C45 3.5486 no . 4_565
H7 C46 3.5285 no . 4_565
H7 C48 3.5234 no . 2_665
H7 C49 3.3319 no . 1_565
H7 C49 3.3550 no . 2_665
H7 C51 3.2126 no . 4_565
H7 H30 3.0346 no . 2_655
H7 H31 2.8051 no . 2_655
H8 C29 3.3361 no . 2_655
H8 C30 2.9192 no . 2_655
H8 C31 2.9522 no . 2_655
H8 C32 3.3914 no . 2_655
H8 H30 3.1882 no . 2_655
H8 H31 3.2332 no . 2_655
H8 H36 3.4621 no . 4_565
H10 H11A 3.4593 no . 7_666
H10 H11C 3.4910 no . 7_666
H10 H38 3.0294 no . 6_655
H11A C37 3.1141 no . 4_565
H11A C38 3.4364 no . 4_565
H11A H10 3.4593 no . 7_666
H11A H24C 3.3968 no . 1_565
H11A H25 3.0653 no . 7_666
H11A H27C 3.5866 no . 7_666
H11A H37 2.4458 no . 4_565
H11A H38 3.0939 no . 4_565
H11B C24 3.5296 no . 1_565
H11B H2 3.4789 no . 7_666
H11B H18 3.0104 no . 1_565
H11B H23B 3.3324 no . 1_565
H11B H24C 2.5859 no . 1_565
H11B H37 3.5443 no . 4_565
H11C C2 3.1837 no . 7_666
H11C C3 3.1225 no . 7_666
H11C C38 3.3514 no . 6_655
H11C C39 3.5600 no . 6_655
H11C H2 3.0222 no . 7_666
H11C H3 2.9003 no . 7_666
H11C H10 3.4910 no . 7_666
H11C H18 3.4314 no . 1_565
H11C H24C 3.5113 no . 1_565
H11C H38 3.0262 no . 6_655
H11C H39 3.3868 no . 6_655
H12A C20 3.4410 no . 6_655
H12A C38 3.0330 no . 6_655
H12A C39 3.0669 no . 6_655
H12A H20 3.4461 no . 6_655
H12A H26A 3.1207 no . 6_655
H12A H38 2.4166 no . 6_655
H12A H39 2.4851 no . 6_655
H12B C20 3.1765 no . 6_655
H12B C26 3.4101 no . 6_655
H12B H20 2.7573 no . 6_655
H12B H26A 2.4774 no . 6_655
H12B H27B 3.5395 no . 6_655
H12C C19 3.1772 no . 6_655
H12C C20 3.1697 no . 6_655
H12C H19 2.9441 no . 6_655
H12C H20 2.9153 no . 6_655
H12C H38 3.5366 no . 6_655
H13 H32 3.5509 no . 4_565
H13 H33 3.1766 no . 4_565
H14A C14 3.1484 no . 3_666
H14A C33 3.5222 no . 2_655
H14A C35 3.3566 no . 2_655
H14A H14A 3.1614 no . 3_666
H14A H14B 2.6253 no . 3_666
H14A H14C 3.1559 no . 3_666
H14A H35 2.4157 no . 2_655
H14A H36 3.5848 no . 4_565
H14B C14 3.0611 no . 3_666
H14B C32 3.4784 no . 4_565
H14B C33 3.1043 no . 4_565
H14B C35 2.8677 no . 4_565
H14B C36 3.0925 no . 4_565
H14B H14A 2.6253 no . 3_666
H14B H14B 2.9851 no . 3_666
H14B H14C 3.0688 no . 3_666
H14B H32 3.3168 no . 4_565
H14B H33 2.6426 no . 4_565
H14B H35 2.4034 no . 4_565
H14B H36 2.8304 no . 4_565
H14C C14 3.5267 no . 3_666
H14C C32 3.3114 no . 4_565
H14C C33 3.5795 no . 4_565
H14C C35 3.5867 no . 2_655
H14C H14A 3.1559 no . 3_666
H14C H14B 3.0688 no . 3_666
H14C H32 2.7936 no . 4_565
H14C H33 3.3142 no . 4_565
H14C H35 2.8326 no . 2_655
H14C H36 3.3255 no . 2_655
H15A H15B 3.1128 no . 2_655
H15B C15 3.1331 no . 2_655
H15B H15A 3.1128 no . 2_655
H15B H15B 2.4648 no . 2_655
H15B H15C 3.3778 no . 2_655
H15B H35 3.5410 no . 2_655
H15C C42 3.1528 no . .
H15C C42 2.9930 no . 2_655
H15C C43 3.1084 no . .
H15C H15B 3.3778 no . 2_655
H18 C26 3.3121 no . 6_645
H18 H2 2.8376 no . 7_656
H18 H11B 3.0104 no . 1_545
H18 H11C 3.4314 no . 1_545
H18 H26A 3.0055 no . 6_645
H18 H26B 3.1271 no . 6_645
H18 H26C 3.2491 no . 6_645
H19 Ni1 3.2038 no . 6_645
H19 N3 2.7330 no . 6_645
H19 C28 2.8555 no . 6_645
H19 C33 3.1006 no . 6_645
H19 C34 3.3928 no . 6_645
H19 H2 3.4692 no . 7_656
H19 H12C 2.9441 no . 6_645
H19 H26B 3.5758 no . 6_645
H19 H26C 2.9470 no . 6_645
H19 H33 3.1343 no . 6_645
H19 H39 3.3167 no . 6_645
H20 C12 3.2004 no . 6_645
H20 C28 3.1830 no . 6_645
H20 C29 3.1774 no . 6_645
H20 C30 3.1764 no . 6_645
H20 C31 3.1979 no . 6_645
H20 C32 3.1757 no . 6_645
H20 C33 3.1544 no . 6_645
H20 H12A 3.4461 no . 6_645
H20 H12B 2.7573 no . 6_645
H20 H12C 2.9153 no . 6_645
H20 H24B 3.5207 no . 7_656
H23A C40 3.4579 no . .
H23A C41 3.1885 no . .
H23A C42 3.2877 no . .
H23A C43 3.4318 no . .
H23A C47 3.4072 no . 2_655
H23A C48 3.2258 no . 2_655
H23B C40 3.4411 no . .
H23B C41 3.3758 no . .
H23B H6 3.5673 no . 1_545
H23B H11B 3.3324 no . 1_545
H23B H26A 3.2890 no . 6_645
H23B H26B 3.3061 no . 6_645
H23C C41 3.1066 no . .
H23C C42 3.4114 no . .
H23C H26B 3.5842 no . 6_645
H24A C27 3.4819 no . 7_656
H24A C32 3.3092 no . 4_565
H24A C48 3.1279 no . 2_655
H24A C51 3.3270 no . 4_555
H24A H27C 2.5385 no . 7_656
H24A H32 2.6659 no . 4_565
H24B C16 3.2422 no . 7_656
H24B C19 3.4831 no . 7_656
H24B C20 3.1423 no . 7_656
H24B C21 3.0291 no . 7_656
H24B H2 3.0777 no . 7_656
H24B H20 3.5207 no . 7_656
H24B H27C 2.9356 no . 7_656
H24B H32 3.5502 no . 4_565
H24C C2 3.5153 no . 7_656
H24C C11 3.3161 no . 1_545
H24C H2 2.7717 no . 7_656
H24C H11A 3.3968 no . 1_545
H24C H11B 2.5859 no . 1_545
H24C H11C 3.5113 no . 1_545
H24C H27C 2.8642 no . 7_656
H25 H11A 3.0653 no . 7_666
H25 H37 3.4670 no . 6_655
H25 H38 2.8753 no . 6_655
H26A C12 3.2226 no . 6_645
H26A H12A 3.1207 no . 6_645
H26A H12B 2.4774 no . 6_645
H26A H18 3.0055 no . 6_655
H26A H23B 3.2890 no . 6_655
H26B C18 3.3775 no . 6_655
H26B C38 3.1147 no . 6_655
H26B H18 3.1271 no . 6_655
H26B H19 3.5758 no . 6_655
H26B H23B 3.3061 no . 6_655
H26B H23C 3.5842 no . 6_655
H26B H38 2.5546 no . 6_655
H26C C18 3.5796 no . 6_655
H26C C19 3.4091 no . 6_655
H26C H18 3.2491 no . 6_655
H26C H19 2.9470 no . 6_655
H27A C37 2.7924 no . 6_655
H27A C38 3.0833 no . 6_655
H27A C40 3.5558 no . 6_655
H27A C41 3.4359 no . 6_655
H27A H37 2.4065 no . 6_655
H27A H38 2.9144 no . 6_655
H27B C30 3.3463 no . 6_645
H27B C31 2.9878 no . 6_645
H27B C32 3.5292 no . 6_645
H27B C40 3.3649 no . 6_655
H27B H12B 3.5395 no . 6_645
H27B H30 3.5014 no . 6_645
H27B H31 2.9229 no . 6_645
H27C C24 2.9426 no . 7_656
H27C C31 3.5983 no . 6_645
H27C C51 3.1686 no . 6_655
H27C H11A 3.5866 no . 7_666
H27C H24A 2.5385 no . 7_656
H27C H24B 2.9356 no . 7_656
H27C H24C 2.8642 no . 7_656
H27C H31 3.4184 no . 6_645
H27C H32 3.5614 no . 6_645
H27C H37 3.1989 no . 6_655
H30 C40 3.1990 no . 1_565
H30 C49 3.1359 no . 1_565
H30 H7 3.0346 no . 2_655
H30 H8 3.1882 no . 2_655
H30 H27B 3.5014 no . 6_655
H31 C7 3.5059 no . 2_655
H31 C27 3.5614 no . 6_655
H31 C40 3.4710 no . 1_565
H31 C44 3.4488 no . 3_665
H31 C45 3.3242 no . 1_565
H31 C45 3.3274 no . 3_665
H31 C46 3.1883 no . 1_565
H31 C46 3.1677 no . 3_665
H31 C48 3.5581 no . 3_665
H31 C51 3.3318 no . 1_565
H31 H7 2.8051 no . 2_655
H31 H8 3.2332 no . 2_655
H31 H27B 2.9229 no . 6_655
H31 H27C 3.4184 no . 6_655
H32 C14 3.4469 no . 4_564
H32 C24 3.4778 no . 4_564
H32 C44 3.3803 no . 3_665
H32 C48 3.2489 no . 3_665
H32 H13 3.5509 no . 4_564
H32 H14B 3.3168 no . 4_564
H32 H14C 2.7936 no . 4_564
H32 H24A 2.6659 no . 4_564
H32 H24B 3.5502 no . 4_564
H32 H27C 3.5614 no . 6_655
H33 C3 3.2560 no . 4_564
H33 C14 3.3114 no . 4_564
H33 H3 2.8994 no . 4_564
H33 H13 3.1766 no . 4_564
H33 H14B 2.6426 no . 4_564
H33 H14C 3.3142 no . 4_564
H33 H19 3.1343 no . 6_655
H35 C14 3.0558 no . 2_655
H35 C14 3.3736 no . 4_564
H35 H14A 2.4157 no . 2_655
H35 H14B 2.4034 no . 4_564
H35 H14C 2.8326 no . 2_655
H35 H15B 3.5410 no . 2_655
H36 C4 3.5567 no . 4_564
H36 C7 3.4158 no . 4_564
H36 C8 3.1578 no . 4_564
H36 C9 3.2429 no . 4_564
H36 C14 3.5413 no . 4_564
H36 C44 3.0747 no . .
H36 C45 3.2883 no . .
H36 H8 3.4621 no . 4_564
H36 H14A 3.5848 no . 4_564
H36 H14B 2.8304 no . 4_564
H36 H14C 3.3255 no . 2_655
H37 C5 3.2003 no . 4_564
H37 C6 3.3149 no . 4_564
H37 C11 3.2779 no . 4_564
H37 C27 3.1790 no . 6_645
H37 C45 3.5625 no . .
H37 H3 3.4059 no . 4_564
H37 H6 3.5306 no . 4_564
H37 H11A 2.4458 no . 4_564
H37 H11B 3.5443 no . 4_564
H37 H25 3.4670 no . 6_645
H37 H27A 2.4065 no . 6_645
H37 H27C 3.1989 no . 6_645
H38 C10 3.4670 no . 6_645
H38 C12 3.2136 no . 6_645
H38 C25 3.3812 no . 6_645
H38 C26 3.2943 no . 6_645
H38 C27 3.5790 no . 6_645
H38 H3 3.3352 no . 4_564
H38 H10 3.0294 no . 6_645
H38 H11A 3.0939 no . 4_564
H38 H11C 3.0262 no . 6_645
H38 H12A 2.4166 no . 6_645
H38 H12C 3.5366 no . 6_645
H38 H25 2.8753 no . 6_645
H38 H26B 2.5546 no . 6_645
H38 H27A 2.9144 no . 6_645
H39 C12 3.4324 no . 6_645
H39 H3 3.4245 no . 4_564
H39 H11C 3.3868 no . 6_645
H39 H12A 2.4851 no . 6_645
H39 H19 3.3167 no . 6_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_3b_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1878023'
loop_
_audit_author_name
_audit_author_address
'Kouki Matsubara'
;Fukuoka University
Japan
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C57 H69 N5 Ni O'
_chemical_formula_moiety         'C51 H58 N5 Ni, 0.5(C6 H6), C4 H8 O'
_chemical_formula_weight         912.87
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.662(5)
_cell_length_b                   12.701(5)
_cell_length_c                   16.940(6)
_cell_angle_alpha                72.520(13)
_cell_angle_beta                 78.286(13)
_cell_angle_gamma                84.831(13)
_cell_volume                     2543.1(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8296
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      31.16
_cell_measurement_temperature    110
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976.00
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.918

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      110
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            39336
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             11691
_reflns_number_gt                9965
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1884
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11651
_refine_ls_number_parameters     597
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1017P)²+1.4726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.110
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ni1 Ni 0.37361(2) 0.16348(3) 0.226594(19) 0.02451(11) Uani 1.0 2 d . . .
O1 O -0.0518(3) 0.5587(2) 0.25553(15) 0.0545(6) Uani 1.0 2 d . . .
N1 N 0.17708(16) 0.30935(16) 0.25824(12) 0.0236(4) Uani 1.0 2 d . . .
N2 N 0.18946(15) 0.17406(16) 0.36873(12) 0.0232(4) Uani 1.0 2 d . . .
N3 N 0.36957(16) 0.15629(18) 0.11200(14) 0.0283(5) Uani 1.0 2 d . . .
N4 N 0.39577(16) 0.00302(18) 0.24448(14) 0.0291(5) Uani 1.0 2 d . . .
N5 N 0.50925(16) 0.22325(18) 0.23078(14) 0.0278(5) Uani 1.0 2 d . . .
C1 C 0.24029(18) 0.21640(19) 0.28662(14) 0.0224(5) Uani 1.0 2 d . . .
C2 C 0.0921(2) 0.3245(2) 0.32090(16) 0.0283(5) Uani 1.0 2 d . . .
C3 C 0.0999(2) 0.2399(2) 0.39000(16) 0.0281(5) Uani 1.0 2 d . . .
C4 C 0.17967(19) 0.3688(2) 0.17052(15) 0.0257(5) Uani 1.0 2 d . . .
C5 C 0.1127(2) 0.3312(2) 0.12826(16) 0.0266(5) Uani 1.0 2 d . . .
C6 C 0.1116(3) 0.3904(3) 0.04449(17) 0.0325(6) Uani 1.0 2 d . . .
C7 C 0.1749(3) 0.4815(3) 0.00417(17) 0.0375(7) Uani 1.0 2 d . . .
C8 C 0.2402(3) 0.5159(3) 0.04750(18) 0.0371(6) Uani 1.0 2 d . . .
C9 C 0.2436(3) 0.4606(3) 0.13195(17) 0.0318(6) Uani 1.0 2 d . . .
C10 C 0.04330(19) 0.2310(2) 0.17048(16) 0.0276(5) Uani 1.0 2 d . . .
C11 C -0.0769(3) 0.2632(3) 0.1763(3) 0.0449(8) Uani 1.0 2 d . . .
C12 C 0.0734(3) 0.1416(3) 0.12529(18) 0.0360(6) Uani 1.0 2 d . . .
C13 C 0.3114(3) 0.5011(3) 0.18003(19) 0.0415(7) Uani 1.0 2 d . . .
C14 C 0.2480(4) 0.5904(4) 0.2154(3) 0.0640(12) Uani 1.0 2 d . . .
C15 C 0.4213(3) 0.5424(3) 0.1286(3) 0.0479(8) Uani 1.0 2 d . . .
C16 C 0.21414(19) 0.0676(2) 0.42403(15) 0.0258(5) Uani 1.0 2 d . . .
C17 C 0.1765(2) -0.0277(2) 0.41286(15) 0.0287(5) Uani 1.0 2 d . . .
C18 C 0.1953(3) -0.1283(3) 0.46991(17) 0.0350(6) Uani 1.0 2 d . . .
C19 C 0.2489(3) -0.1369(3) 0.53557(17) 0.0383(7) Uani 1.0 2 d . . .
C20 C 0.2853(3) -0.0429(3) 0.54470(17) 0.0349(6) Uani 1.0 2 d . . .
C21 C 0.2686(2) 0.0613(3) 0.48936(16) 0.0294(6) Uani 1.0 2 d . . .
C22 C 0.1167(2) -0.0213(3) 0.34217(16) 0.0298(6) Uani 1.0 2 d . . .
C23 C -0.0039(3) 0.0056(3) 0.36775(18) 0.0371(6) Uani 1.0 2 d . . .
C24 C 0.1308(3) -0.1252(3) 0.31338(19) 0.0390(7) Uani 1.0 2 d . . .
C25 C 0.3103(3) 0.1627(3) 0.50150(17) 0.0342(6) Uani 1.0 2 d . . .
C26 C 0.2531(3) 0.1828(3) 0.5848(2) 0.0481(8) Uani 1.0 2 d . . .
C27 C 0.4328(3) 0.1501(3) 0.4978(3) 0.0513(9) Uani 1.0 2 d . . .
C28 C 0.3600(2) 0.2430(3) 0.04368(17) 0.0339(6) Uani 1.0 2 d . . .
C29 C 0.3543(3) 0.2319(3) -0.03353(18) 0.0404(7) Uani 1.0 2 d . . .
C30 C 0.3585(3) 0.1259(3) -0.04251(19) 0.0416(7) Uani 1.0 2 d . . .
C31 C 0.3707(3) 0.0365(3) 0.02529(19) 0.0382(7) Uani 1.0 2 d . . .
C32 C 0.37746(19) 0.0531(3) 0.10217(17) 0.0307(6) Uani 1.0 2 d . . .
C33 C 0.3954(2) -0.0341(3) 0.17644(18) 0.0317(6) Uani 1.0 2 d . . .
C34 C 0.4145(3) -0.1461(3) 0.1815(2) 0.0389(7) Uani 1.0 2 d . . .
C35 C 0.4381(3) -0.2199(3) 0.2539(3) 0.0433(7) Uani 1.0 2 d . . .
C36 C 0.4416(3) -0.1818(3) 0.3224(2) 0.0417(7) Uani 1.0 2 d . . .
C37 C 0.4185(2) -0.0711(3) 0.31528(18) 0.0340(6) Uani 1.0 2 d . . .
C38 C 0.5380(2) 0.3011(2) 0.26382(16) 0.0282(5) Uani 1.0 2 d . . .
C39 C 0.4610(2) 0.3464(3) 0.31826(17) 0.0332(6) Uani 1.0 2 d . . .
C40 C 0.4866(3) 0.4265(3) 0.3509(3) 0.0457(8) Uani 1.0 2 d . . .
C41 C 0.5903(3) 0.4651(3) 0.3339(3) 0.0512(9) Uani 1.0 2 d . . .
C42 C 0.6680(3) 0.4189(3) 0.2814(3) 0.0524(9) Uani 1.0 2 d . . .
C43 C 0.6431(3) 0.3401(3) 0.2475(2) 0.0392(7) Uani 1.0 2 d . . .
C44 C 0.6184(4) 0.5543(4) 0.3681(4) 0.0844(17) Uani 1.0 2 d . . .
C45 C 0.59576(19) 0.1782(2) 0.18161(16) 0.0268(5) Uani 1.0 2 d . . .
C46 C 0.6243(2) 0.2261(3) 0.09488(17) 0.0317(6) Uani 1.0 2 d . . .
C47 C 0.7091(2) 0.1811(3) 0.04715(17) 0.0333(6) Uani 1.0 2 d . . .
C48 C 0.7681(2) 0.0876(3) 0.08346(18) 0.0313(6) Uani 1.0 2 d . . .
C49 C 0.7380(3) 0.0390(3) 0.16953(19) 0.0370(6) Uani 1.0 2 d . . .
C50 C 0.6536(2) 0.0837(3) 0.21772(18) 0.0336(6) Uani 1.0 2 d . . .
C51 C 0.8608(3) 0.0406(3) 0.0315(2) 0.0419(7) Uani 1.0 2 d . . .
C52 C -0.0546(4) 0.5913(3) 0.1680(3) 0.0566(9) Uani 1.0 2 d . . .
C53 C -0.0595(8) 0.7112(4) 0.1394(4) 0.123(3) Uani 1.0 2 d . . .
C54 C -0.0939(7) 0.7477(4) 0.2160(4) 0.123(3) Uani 1.0 2 d . . .
C55 C -0.0664(5) 0.6544(4) 0.2840(3) 0.0742(13) Uani 1.0 2 d . . .
C56 C -0.2370(7) 0.4196(6) 0.5374(5) 0.139(3) Uani 1.0 2 d . . .
C57 C -0.1299(10) 0.4576(16) 0.5105(10) 0.366(15) Uani 1.0 2 d . . .
C58 C -0.0484(7) 0.4918(12) 0.5125(5) 0.198(6) Uani 1.0 2 d . . .
H2 H 0.0392 0.3829 0.3158 0.0339 Uiso 1.0 2 calc R . .
H3 H 0.0534 0.2271 0.4433 0.0337 Uiso 1.0 2 calc R . .
H6 H 0.0664 0.3679 0.0145 0.0391 Uiso 1.0 2 calc R . .
H7 H 0.1736 0.5203 -0.0531 0.0450 Uiso 1.0 2 calc R . .
H8 H 0.2836 0.5783 0.0193 0.0446 Uiso 1.0 2 calc R . .
H10 H 0.0572 0.1993 0.2292 0.0332 Uiso 1.0 2 calc R . .
H11A H -0.0935 0.2915 0.1195 0.0539 Uiso 1.0 2 calc R . .
H11B H -0.0944 0.3205 0.2053 0.0539 Uiso 1.0 2 calc R . .
H11C H -0.1198 0.1982 0.2079 0.0539 Uiso 1.0 2 calc R . .
H12A H 0.1503 0.1214 0.1231 0.0433 Uiso 1.0 2 calc R . .
H12B H 0.0588 0.1699 0.0679 0.0433 Uiso 1.0 2 calc R . .
H12C H 0.0304 0.0764 0.1560 0.0433 Uiso 1.0 2 calc R . .
H13 H 0.3248 0.4374 0.2290 0.0499 Uiso 1.0 2 calc R . .
H14A H 0.1778 0.5623 0.2479 0.0768 Uiso 1.0 2 calc R . .
H14B H 0.2369 0.6557 0.1689 0.0768 Uiso 1.0 2 calc R . .
H14C H 0.2885 0.6104 0.2520 0.0768 Uiso 1.0 2 calc R . .
H15A H 0.4113 0.6120 0.0855 0.0575 Uiso 1.0 2 calc R . .
H15B H 0.4572 0.4873 0.1014 0.0575 Uiso 1.0 2 calc R . .
H15C H 0.4659 0.5545 0.1659 0.0575 Uiso 1.0 2 calc R . .
H18 H 0.1708 -0.1935 0.4639 0.0420 Uiso 1.0 2 calc R . .
H19 H 0.2604 -0.2070 0.5738 0.0460 Uiso 1.0 2 calc R . .
H20 H 0.3223 -0.0489 0.5894 0.0419 Uiso 1.0 2 calc R . .
H22 H 0.1468 0.0412 0.2928 0.0358 Uiso 1.0 2 calc R . .
H23A H -0.0123 0.0754 0.3822 0.0445 Uiso 1.0 2 calc R . .
H23B H -0.0357 -0.0537 0.4167 0.0445 Uiso 1.0 2 calc R . .
H23C H -0.0406 0.0123 0.3207 0.0445 Uiso 1.0 2 calc R . .
H24A H 0.0905 -0.1850 0.3568 0.0468 Uiso 1.0 2 calc R . .
H24B H 0.2075 -0.1469 0.3039 0.0468 Uiso 1.0 2 calc R . .
H24C H 0.1034 -0.1105 0.2609 0.0468 Uiso 1.0 2 calc R . .
H25 H 0.2955 0.2283 0.4544 0.0410 Uiso 1.0 2 calc R . .
H26A H 0.2643 0.1180 0.6317 0.0577 Uiso 1.0 2 calc R . .
H26B H 0.1757 0.1957 0.5846 0.0577 Uiso 1.0 2 calc R . .
H26C H 0.2828 0.2476 0.5915 0.0577 Uiso 1.0 2 calc R . .
H27A H 0.4682 0.1381 0.4440 0.0616 Uiso 1.0 2 calc R . .
H27B H 0.4489 0.0868 0.5442 0.0616 Uiso 1.0 2 calc R . .
H27C H 0.4596 0.2173 0.5029 0.0616 Uiso 1.0 2 calc R . .
H28 H 0.3570 0.3153 0.0495 0.0407 Uiso 1.0 2 calc R . .
H29 H 0.3477 0.2950 -0.0798 0.0485 Uiso 1.0 2 calc R . .
H30 H 0.3529 0.1156 -0.0948 0.0500 Uiso 1.0 2 calc R . .
H31 H 0.3746 -0.0361 0.0200 0.0459 Uiso 1.0 2 calc R . .
H34 H 0.4110 -0.1710 0.1346 0.0467 Uiso 1.0 2 calc R . .
H35 H 0.4519 -0.2958 0.2573 0.0519 Uiso 1.0 2 calc R . .
H36 H 0.4594 -0.2308 0.3729 0.0500 Uiso 1.0 2 calc R . .
H37 H 0.4187 -0.0460 0.3627 0.0409 Uiso 1.0 2 calc R . .
H39 H 0.3893 0.3212 0.3331 0.0398 Uiso 1.0 2 calc R . .
H40 H 0.4314 0.4561 0.3861 0.0548 Uiso 1.0 2 calc R . .
H42 H 0.7402 0.4424 0.2687 0.0629 Uiso 1.0 2 calc R . .
H43 H 0.6986 0.3114 0.2121 0.0470 Uiso 1.0 2 calc R . .
H44A H 0.5648 0.5570 0.4181 0.1013 Uiso 1.0 2 calc R . .
H44B H 0.6187 0.6259 0.3250 0.1013 Uiso 1.0 2 calc R . .
H44C H 0.6900 0.5377 0.3833 0.1013 Uiso 1.0 2 calc R . .
H46 H 0.5856 0.2901 0.0680 0.0380 Uiso 1.0 2 calc R . .
H47 H 0.7271 0.2153 -0.0118 0.0399 Uiso 1.0 2 calc R . .
H49 H 0.7756 -0.0259 0.1961 0.0444 Uiso 1.0 2 calc R . .
H50 H 0.6353 0.0488 0.2765 0.0403 Uiso 1.0 2 calc R . .
H51A H 0.8726 -0.0378 0.0602 0.0503 Uiso 1.0 2 calc R . .
H51B H 0.9263 0.0806 0.0246 0.0503 Uiso 1.0 2 calc R . .
H51C H 0.8438 0.0483 -0.0239 0.0503 Uiso 1.0 2 calc R . .
H52A H -0.1187 0.5614 0.1580 0.0679 Uiso 1.0 2 calc R . .
H52B H 0.0109 0.5628 0.1368 0.0679 Uiso 1.0 2 calc R . .
H53A H -0.1121 0.7378 0.1012 0.1482 Uiso 1.0 2 calc R . .
H53B H 0.0121 0.7402 0.1090 0.1482 Uiso 1.0 2 calc R . .
H54A H -0.0550 0.8141 0.2115 0.1472 Uiso 1.0 2 calc R . .
H54B H -0.1725 0.7649 0.2253 0.1472 Uiso 1.0 2 calc R . .
H55A H 0.0007 0.6686 0.3000 0.0890 Uiso 1.0 2 calc R . .
H55B H -0.1250 0.6434 0.3340 0.0890 Uiso 1.0 2 calc R . .
H56A H -0.2871 0.4815 0.5432 0.1664 Uiso 1.0 2 calc R . .
H56B H -0.2426 0.3627 0.5919 0.1664 Uiso 1.0 2 calc R . .
H56C H -0.2553 0.3883 0.4958 0.1664 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 N3 1.982(3) yes . .
Ni1 N4 1.971(3) yes . .
Ni1 N5 1.962(3) yes . .
Ni1 C1 1.961(3) yes . .
O1 C52 1.422(5) yes . .
O1 C55 1.421(6) yes . .
N1 C1 1.382(3) yes . .
N1 C2 1.394(4) yes . .
N1 C4 1.446(3) yes . .
N2 C1 1.374(3) yes . .
N2 C3 1.399(4) yes . .
N2 C16 1.444(3) yes . .
N3 C28 1.354(4) yes . .
N3 C32 1.363(4) yes . .
N4 C33 1.371(5) yes . .
N4 C37 1.349(4) yes . .
N5 C38 1.379(5) yes . .
N5 C45 1.423(4) yes . .
C2 C3 1.344(4) yes . .
C4 C5 1.408(5) yes . .
C4 C9 1.393(4) yes . .
C5 C6 1.395(4) yes . .
C5 C10 1.518(4) yes . .
C6 C7 1.385(4) yes . .
C7 C8 1.384(5) yes . .
C8 C9 1.399(4) yes . .
C9 C13 1.510(5) yes . .
C10 C11 1.531(4) yes . .
C10 C12 1.531(5) yes . .
C13 C14 1.529(6) yes . .
C13 C15 1.528(5) yes . .
C16 C17 1.416(4) yes . .
C16 C21 1.398(4) yes . .
C17 C18 1.386(4) yes . .
C17 C22 1.521(5) yes . .
C18 C19 1.389(5) yes . .
C19 C20 1.379(5) yes . .
C20 C21 1.400(4) yes . .
C21 C25 1.518(5) yes . .
C22 C23 1.537(4) yes . .
C22 C24 1.524(5) yes . .
C25 C26 1.533(5) yes . .
C25 C27 1.536(5) yes . .
C28 C29 1.373(5) yes . .
C29 C30 1.394(6) yes . .
C30 C31 1.374(4) yes . .
C31 C32 1.400(5) yes . .
C32 C33 1.447(4) yes . .
C33 C34 1.401(5) yes . .
C34 C35 1.371(5) yes . .
C35 C36 1.395(6) yes . .
C36 C37 1.384(5) yes . .
C38 C39 1.409(4) yes . .
C38 C43 1.408(4) yes . .
C39 C40 1.384(6) yes . .
C40 C41 1.387(5) yes . .
C41 C42 1.399(6) yes . .
C41 C44 1.516(8) yes . .
C42 C43 1.381(6) yes . .
C45 C46 1.395(4) yes . .
C45 C50 1.390(4) yes . .
C46 C47 1.396(4) yes . .
C47 C48 1.390(4) yes . .
C48 C49 1.389(4) yes . .
C48 C51 1.510(5) yes . .
C49 C50 1.395(4) yes . .
C52 C53 1.452(6) yes . .
C53 C54 1.477(9) yes . .
C54 C55 1.456(7) yes . .
C56 C57 1.419(16) yes . .
C57 C58 1.166(19) yes . .
C58 C58 1.228(12) yes . 2_566
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 1.000 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13 1.000 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22 1.000 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25 1.000 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .
C52 H52A 0.990 no . .
C52 H52B 0.990 no . .
C53 H53A 0.990 no . .
C53 H53B 0.990 no . .
C54 H54A 0.990 no . .
C54 H54B 0.990 no . .
C55 H55A 0.990 no . .
C55 H55B 0.990 no . .
C56 H56A 0.980 no . .
C56 H56B 0.980 no . .
C56 H56C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N3 Ni1 N4 80.32(10) yes . . .
N3 Ni1 N5 111.66(9) yes . . .
N3 Ni1 C1 116.00(10) yes . . .
N4 Ni1 N5 108.15(10) yes . . .
N4 Ni1 C1 118.02(9) yes . . .
N5 Ni1 C1 117.10(11) yes . . .
C52 O1 C55 108.6(3) yes . . .
C1 N1 C2 112.28(18) yes . . .
C1 N1 C4 124.5(2) yes . . .
C2 N1 C4 121.5(2) yes . . .
C1 N2 C3 111.73(18) yes . . .
C1 N2 C16 125.1(2) yes . . .
C3 N2 C16 122.62(18) yes . . .
Ni1 N3 C28 126.6(3) yes . . .
Ni1 N3 C32 115.78(17) yes . . .
C28 N3 C32 117.7(3) yes . . .
Ni1 N4 C33 116.25(17) yes . . .
Ni1 N4 C37 125.7(3) yes . . .
C33 N4 C37 117.8(3) yes . . .
Ni1 N5 C38 135.86(17) yes . . .
Ni1 N5 C45 108.8(2) yes . . .
C38 N5 C45 115.2(3) yes . . .
Ni1 C1 N1 128.60(15) yes . . .
Ni1 C1 N2 128.83(16) yes . . .
N1 C1 N2 102.48(19) yes . . .
N1 C2 C3 106.3(3) yes . . .
N2 C3 C2 107.2(2) yes . . .
N1 C4 C5 116.8(2) yes . . .
N1 C4 C9 120.4(3) yes . . .
C5 C4 C9 122.8(3) yes . . .
C4 C5 C6 117.3(3) yes . . .
C4 C5 C10 122.6(3) yes . . .
C6 C5 C10 120.1(3) yes . . .
C5 C6 C7 121.3(3) yes . . .
C6 C7 C8 119.9(3) yes . . .
C7 C8 C9 121.4(3) yes . . .
C4 C9 C8 117.4(3) yes . . .
C4 C9 C13 121.4(3) yes . . .
C8 C9 C13 121.2(3) yes . . .
C5 C10 C11 111.2(3) yes . . .
C5 C10 C12 111.4(2) yes . . .
C11 C10 C12 110.8(3) yes . . .
C9 C13 C14 109.6(3) yes . . .
C9 C13 C15 113.8(3) yes . . .
C14 C13 C15 110.8(3) yes . . .
N2 C16 C17 118.3(3) yes . . .
N2 C16 C21 119.8(3) yes . . .
C17 C16 C21 121.9(3) yes . . .
C16 C17 C18 117.2(3) yes . . .
C16 C17 C22 122.1(2) yes . . .
C18 C17 C22 120.7(3) yes . . .
C17 C18 C19 122.2(3) yes . . .
C18 C19 C20 119.4(3) yes . . .
C19 C20 C21 121.3(3) yes . . .
C16 C21 C20 118.1(3) yes . . .
C16 C21 C25 122.4(3) yes . . .
C20 C21 C25 119.5(3) yes . . .
C17 C22 C23 110.6(3) yes . . .
C17 C22 C24 113.6(3) yes . . .
C23 C22 C24 110.0(3) yes . . .
C21 C25 C26 111.3(3) yes . . .
C21 C25 C27 110.0(3) yes . . .
C26 C25 C27 110.5(3) yes . . .
N3 C28 C29 123.5(3) yes . . .
C28 C29 C30 118.6(3) yes . . .
C29 C30 C31 119.1(4) yes . . .
C30 C31 C32 119.7(4) yes . . .
N3 C32 C31 121.3(3) yes . . .
N3 C32 C33 114.1(3) yes . . .
C31 C32 C33 124.6(3) yes . . .
N4 C33 C32 113.4(3) yes . . .
N4 C33 C34 120.8(3) yes . . .
C32 C33 C34 125.7(3) yes . . .
C33 C34 C35 120.4(4) yes . . .
C34 C35 C36 118.9(3) yes . . .
C35 C36 C37 118.6(3) yes . . .
N4 C37 C36 123.5(4) yes . . .
N5 C38 C39 120.7(3) yes . . .
N5 C38 C43 124.0(3) yes . . .
C39 C38 C43 115.3(3) yes . . .
C38 C39 C40 122.1(3) yes . . .
C39 C40 C41 122.1(4) yes . . .
C40 C41 C42 116.3(4) yes . . .
C40 C41 C44 122.4(4) yes . . .
C42 C41 C44 121.3(4) yes . . .
C41 C42 C43 122.1(3) yes . . .
C38 C43 C42 122.1(3) yes . . .
N5 C45 C46 121.1(3) yes . . .
N5 C45 C50 121.4(3) yes . . .
C46 C45 C50 117.5(3) yes . . .
C45 C46 C47 120.6(3) yes . . .
C46 C47 C48 121.9(3) yes . . .
C47 C48 C49 117.2(3) yes . . .
C47 C48 C51 121.5(3) yes . . .
C49 C48 C51 121.3(3) yes . . .
C48 C49 C50 121.3(3) yes . . .
C45 C50 C49 121.5(3) yes . . .
O1 C52 C53 107.7(4) yes . . .
C52 C53 C54 106.1(4) yes . . .
C53 C54 C55 104.7(5) yes . . .
O1 C55 C54 108.3(5) yes . . .
C56 C57 C58 159.6(17) yes . . .
C57 C58 C58 152.9(16) yes . . 2_566
N1 C2 H2 126.854 no . . .
C3 C2 H2 126.847 no . . .
N2 C3 H3 126.401 no . . .
C2 C3 H3 126.398 no . . .
C5 C6 H6 119.343 no . . .
C7 C6 H6 119.338 no . . .
C6 C7 H7 120.071 no . . .
C8 C7 H7 120.069 no . . .
C7 C8 H8 119.304 no . . .
C9 C8 H8 119.313 no . . .
C5 C10 H10 107.729 no . . .
C11 C10 H10 107.723 no . . .
C12 C10 H10 107.720 no . . .
C10 C11 H11A 109.466 no . . .
C10 C11 H11B 109.476 no . . .
C10 C11 H11C 109.474 no . . .
H11A C11 H11B 109.467 no . . .
H11A C11 H11C 109.472 no . . .
H11B C11 H11C 109.471 no . . .
C10 C12 H12A 109.469 no . . .
C10 C12 H12B 109.470 no . . .
C10 C12 H12C 109.474 no . . .
H12A C12 H12B 109.468 no . . .
H12A C12 H12C 109.473 no . . .
H12B C12 H12C 109.473 no . . .
C9 C13 H13 107.450 no . . .
C14 C13 H13 107.452 no . . .
C15 C13 H13 107.449 no . . .
C13 C14 H14A 109.468 no . . .
C13 C14 H14B 109.467 no . . .
C13 C14 H14C 109.476 no . . .
H14A C14 H14B 109.470 no . . .
H14A C14 H14C 109.473 no . . .
H14B C14 H14C 109.475 no . . .
C13 C15 H15A 109.469 no . . .
C13 C15 H15B 109.474 no . . .
C13 C15 H15C 109.472 no . . .
H15A C15 H15B 109.467 no . . .
H15A C15 H15C 109.479 no . . .
H15B C15 H15C 109.466 no . . .
C17 C18 H18 118.920 no . . .
C19 C18 H18 118.926 no . . .
C18 C19 H19 120.287 no . . .
C20 C19 H19 120.296 no . . .
C19 C20 H20 119.367 no . . .
C21 C20 H20 119.365 no . . .
C17 C22 H22 107.443 no . . .
C23 C22 H22 107.442 no . . .
C24 C22 H22 107.443 no . . .
C22 C23 H23A 109.463 no . . .
C22 C23 H23B 109.470 no . . .
C22 C23 H23C 109.480 no . . .
H23A C23 H23B 109.464 no . . .
H23A C23 H23C 109.470 no . . .
H23B C23 H23C 109.482 no . . .
C22 C24 H24A 109.473 no . . .
C22 C24 H24B 109.472 no . . .
C22 C24 H24C 109.476 no . . .
H24A C24 H24B 109.464 no . . .
H24A C24 H24C 109.477 no . . .
H24B C24 H24C 109.465 no . . .
C21 C25 H25 108.294 no . . .
C26 C25 H25 108.291 no . . .
C27 C25 H25 108.297 no . . .
C25 C26 H26A 109.473 no . . .
C25 C26 H26B 109.475 no . . .
C25 C26 H26C 109.470 no . . .
H26A C26 H26B 109.474 no . . .
H26A C26 H26C 109.471 no . . .
H26B C26 H26C 109.464 no . . .
C25 C27 H27A 109.471 no . . .
C25 C27 H27B 109.473 no . . .
C25 C27 H27C 109.477 no . . .
H27A C27 H27B 109.469 no . . .
H27A C27 H27C 109.469 no . . .
H27B C27 H27C 109.469 no . . .
N3 C28 H28 118.235 no . . .
C29 C28 H28 118.233 no . . .
C28 C29 H29 120.705 no . . .
C30 C29 H29 120.706 no . . .
C29 C30 H30 120.457 no . . .
C31 C30 H30 120.458 no . . .
C30 C31 H31 120.134 no . . .
C32 C31 H31 120.126 no . . .
C33 C34 H34 119.814 no . . .
C35 C34 H34 119.818 no . . .
C34 C35 H35 120.555 no . . .
C36 C35 H35 120.566 no . . .
C35 C36 H36 120.716 no . . .
C37 C36 H36 120.729 no . . .
N4 C37 H37 118.276 no . . .
C36 C37 H37 118.266 no . . .
C38 C39 H39 118.943 no . . .
C40 C39 H39 118.944 no . . .
C39 C40 H40 118.923 no . . .
C41 C40 H40 118.934 no . . .
C41 C42 H42 118.941 no . . .
C43 C42 H42 118.940 no . . .
C38 C43 H43 118.968 no . . .
C42 C43 H43 118.965 no . . .
C41 C44 H44A 109.468 no . . .
C41 C44 H44B 109.481 no . . .
C41 C44 H44C 109.465 no . . .
H44A C44 H44B 109.472 no . . .
H44A C44 H44C 109.467 no . . .
H44B C44 H44C 109.473 no . . .
C45 C46 H46 119.685 no . . .
C47 C46 H46 119.686 no . . .
C46 C47 H47 119.063 no . . .
C48 C47 H47 119.073 no . . .
C48 C49 H49 119.378 no . . .
C50 C49 H49 119.370 no . . .
C45 C50 H50 119.260 no . . .
C49 C50 H50 119.252 no . . .
C48 C51 H51A 109.471 no . . .
C48 C51 H51B 109.477 no . . .
C48 C51 H51C 109.470 no . . .
H51A C51 H51B 109.468 no . . .
H51A C51 H51C 109.464 no . . .
H51B C51 H51C 109.478 no . . .
O1 C52 H52A 110.175 no . . .
O1 C52 H52B 110.179 no . . .
C53 C52 H52A 110.174 no . . .
C53 C52 H52B 110.177 no . . .
H52A C52 H52B 108.464 no . . .
C52 C53 H53A 110.517 no . . .
C52 C53 H53B 110.514 no . . .
C54 C53 H53A 110.514 no . . .
C54 C53 H53B 110.511 no . . .
H53A C53 H53B 108.689 no . . .
C53 C54 H54A 110.825 no . . .
C53 C54 H54B 110.821 no . . .
C55 C54 H54A 110.816 no . . .
C55 C54 H54B 110.821 no . . .
H54A C54 H54B 108.869 no . . .
O1 C55 H55A 110.031 no . . .
O1 C55 H55B 110.025 no . . .
C54 C55 H55A 110.034 no . . .
C54 C55 H55B 110.033 no . . .
H55A C55 H55B 108.390 no . . .
C57 C56 H56A 109.469 no . . .
C57 C56 H56B 109.467 no . . .
C57 C56 H56C 109.473 no . . .
H56A C56 H56B 109.469 no . . .
H56A C56 H56C 109.474 no . . .
H56B C56 H56C 109.475 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N3 Ni1 N4 C33 -1.32(13) no . . . .
N3 Ni1 N4 C37 173.74(17) no . . . .
N4 Ni1 N3 C28 -176.81(17) no . . . .
N4 Ni1 N3 C32 3.10(13) no . . . .
N3 Ni1 N5 C38 133.60(18) no . . . .
N3 Ni1 N5 C45 -40.92(14) no . . . .
N5 Ni1 N3 C28 -71.01(17) no . . . .
N5 Ni1 N3 C32 108.91(14) no . . . .
N3 Ni1 C1 N1 -49.0(3) no . . . .
N3 Ni1 C1 N2 135.0(2) no . . . .
C1 Ni1 N3 C28 66.63(18) no . . . .
C1 Ni1 N3 C32 -113.45(14) no . . . .
N4 Ni1 N5 C38 -139.86(18) no . . . .
N4 Ni1 N5 C45 45.62(14) no . . . .
N5 Ni1 N4 C33 -111.08(14) no . . . .
N5 Ni1 N4 C37 63.98(17) no . . . .
N4 Ni1 C1 N1 -141.7(2) no . . . .
N4 Ni1 C1 N2 42.2(3) no . . . .
C1 Ni1 N4 C33 113.06(14) no . . . .
C1 Ni1 N4 C37 -71.87(19) no . . . .
N5 Ni1 C1 N1 86.3(3) no . . . .
N5 Ni1 C1 N2 -89.7(3) no . . . .
C1 Ni1 N5 C38 -3.5(3) no . . . .
C1 Ni1 N5 C45 -178.06(10) no . . . .
C52 O1 C55 C54 7.9(5) no . . . .
C55 O1 C52 C53 6.1(5) no . . . .
C1 N1 C2 C3 -0.7(3) no . . . .
C2 N1 C1 Ni1 -175.7(3) no . . . .
C2 N1 C1 N2 1.1(3) no . . . .
C1 N1 C4 C5 86.8(3) no . . . .
C1 N1 C4 C9 -95.1(3) no . . . .
C4 N1 C1 Ni1 19.1(4) no . . . .
C4 N1 C1 N2 -164.1(3) no . . . .
C2 N1 C4 C5 -77.0(3) no . . . .
C2 N1 C4 C9 101.1(3) no . . . .
C4 N1 C2 C3 165.0(3) no . . . .
C1 N2 C3 C2 0.8(3) no . . . .
C3 N2 C1 Ni1 175.7(3) no . . . .
C3 N2 C1 N1 -1.1(3) no . . . .
C1 N2 C16 C17 -76.5(3) no . . . .
C1 N2 C16 C21 107.0(3) no . . . .
C16 N2 C1 Ni1 -12.4(4) no . . . .
C16 N2 C1 N1 170.8(3) no . . . .
C3 N2 C16 C17 94.5(3) no . . . .
C3 N2 C16 C21 -82.0(3) no . . . .
C16 N2 C3 C2 -171.3(3) no . . . .
Ni1 N3 C28 C29 -177.89(15) no . . . .
Ni1 N3 C32 C31 177.08(14) no . . . .
Ni1 N3 C32 C33 -4.3(3) no . . . .
C28 N3 C32 C31 -3.0(4) no . . . .
C28 N3 C32 C33 175.67(19) no . . . .
C32 N3 C28 C29 2.2(4) no . . . .
Ni1 N4 C33 C32 -0.5(3) no . . . .
Ni1 N4 C33 C34 177.60(14) no . . . .
Ni1 N4 C37 C36 -174.80(15) no . . . .
C33 N4 C37 C36 0.2(4) no . . . .
C37 N4 C33 C32 -176.01(19) no . . . .
C37 N4 C33 C34 2.1(4) no . . . .
Ni1 N5 C38 C39 10.0(4) no . . . .
Ni1 N5 C38 C43 -170.61(15) no . . . .
Ni1 N5 C45 C46 85.2(3) no . . . .
Ni1 N5 C45 C50 -93.6(3) no . . . .
C38 N5 C45 C46 -90.6(3) no . . . .
C38 N5 C45 C50 90.7(3) no . . . .
C45 N5 C38 C39 -175.70(18) no . . . .
C45 N5 C38 C43 3.7(4) no . . . .
N1 C2 C3 N2 -0.1(4) no . . . .
N1 C4 C5 C6 177.65(18) no . . . .
N1 C4 C5 C10 -2.0(4) no . . . .
N1 C4 C9 C8 -178.42(19) no . . . .
N1 C4 C9 C13 -0.2(4) no . . . .
C5 C4 C9 C8 -0.5(4) no . . . .
C5 C4 C9 C13 177.8(2) no . . . .
C9 C4 C5 C6 -0.4(4) no . . . .
C9 C4 C5 C10 179.9(2) no . . . .
C4 C5 C6 C7 1.0(4) no . . . .
C4 C5 C10 C11 115.9(3) no . . . .
C4 C5 C10 C12 -119.9(3) no . . . .
C6 C5 C10 C11 -63.8(3) no . . . .
C6 C5 C10 C12 60.4(3) no . . . .
C10 C5 C6 C7 -179.3(2) no . . . .
C5 C6 C7 C8 -0.7(4) no . . . .
C6 C7 C8 C9 -0.2(5) no . . . .
C7 C8 C9 C4 0.8(4) no . . . .
C7 C8 C9 C13 -177.5(3) no . . . .
C4 C9 C13 C14 -93.4(3) no . . . .
C4 C9 C13 C15 141.9(3) no . . . .
C8 C9 C13 C14 84.8(3) no . . . .
C8 C9 C13 C15 -39.9(4) no . . . .
N2 C16 C17 C18 -176.08(17) no . . . .
N2 C16 C17 C22 3.2(3) no . . . .
N2 C16 C21 C20 176.22(18) no . . . .
N2 C16 C21 C25 -4.3(4) no . . . .
C17 C16 C21 C20 -0.1(4) no . . . .
C17 C16 C21 C25 179.36(19) no . . . .
C21 C16 C17 C18 0.3(4) no . . . .
C21 C16 C17 C22 179.64(19) no . . . .
C16 C17 C18 C19 -0.1(4) no . . . .
C16 C17 C22 C23 -83.9(3) no . . . .
C16 C17 C22 C24 151.8(2) no . . . .
C18 C17 C22 C23 95.4(3) no . . . .
C18 C17 C22 C24 -28.9(3) no . . . .
C22 C17 C18 C19 -179.5(2) no . . . .
C17 C18 C19 C20 -0.2(4) no . . . .
C18 C19 C20 C21 0.4(4) no . . . .
C19 C20 C21 C16 -0.3(4) no . . . .
C19 C20 C21 C25 -179.8(3) no . . . .
C16 C21 C25 C26 115.8(3) no . . . .
C16 C21 C25 C27 -121.4(3) no . . . .
C20 C21 C25 C26 -64.7(3) no . . . .
C20 C21 C25 C27 58.1(3) no . . . .
N3 C28 C29 C30 0.1(4) no . . . .
C28 C29 C30 C31 -1.6(4) no . . . .
C29 C30 C31 C32 0.8(4) no . . . .
C30 C31 C32 N3 1.6(4) no . . . .
C30 C31 C32 C33 -177.0(3) no . . . .
N3 C32 C33 N4 3.1(3) no . . . .
N3 C32 C33 C34 -174.9(2) no . . . .
C31 C32 C33 N4 -178.3(3) no . . . .
C31 C32 C33 C34 3.7(4) no . . . .
N4 C33 C34 C35 -2.6(4) no . . . .
C32 C33 C34 C35 175.3(3) no . . . .
C33 C34 C35 C36 0.8(4) no . . . .
C34 C35 C36 C37 1.5(5) no . . . .
C35 C36 C37 N4 -2.0(5) no . . . .
N5 C38 C39 C40 -178.4(2) no . . . .
N5 C38 C43 C42 179.4(2) no . . . .
C39 C38 C43 C42 -1.2(4) no . . . .
C43 C38 C39 C40 2.2(4) no . . . .
C38 C39 C40 C41 -1.8(5) no . . . .
C39 C40 C41 C42 0.3(5) no . . . .
C39 C40 C41 C44 178.8(3) no . . . .
C40 C41 C42 C43 0.7(5) no . . . .
C44 C41 C42 C43 -177.9(4) no . . . .
C41 C42 C43 C38 -0.2(5) no . . . .
N5 C45 C46 C47 -179.8(3) no . . . .
N5 C45 C50 C49 179.6(3) no . . . .
C46 C45 C50 C49 0.8(5) no . . . .
C50 C45 C46 C47 -1.0(5) no . . . .
C45 C46 C47 C48 0.1(5) no . . . .
C46 C47 C48 C49 1.1(5) no . . . .
C46 C47 C48 C51 -179.0(3) no . . . .
C47 C48 C49 C50 -1.4(5) no . . . .
C51 C48 C49 C50 178.8(3) no . . . .
C48 C49 C50 C45 0.4(5) no . . . .
O1 C52 C53 C54 -17.4(7) no . . . .
C52 C53 C54 C55 21.7(9) no . . . .
C53 C54 C55 O1 -18.3(8) no . . . .
C56 C57 C58 C58 160(3) no . . . 2_566
C57 C58 C58 C57 180(712390) no . . 2_566 2_566

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ni1 C4 3.469(3) no . .
Ni1 C16 3.464(3) no . .
Ni1 C39 3.516(4) no . .
Ni1 C46 3.493(3) no . .
Ni1 C50 3.585(3) no . .
N1 C10 2.878(4) no . .
N1 C13 2.911(4) no . .
N1 C14 3.582(6) no . .
N1 C16 3.554(3) no . .
N2 C4 3.540(3) no . .
N2 C22 2.908(4) no . .
N2 C23 3.399(4) no . .
N2 C25 2.930(4) no . .
N3 C30 2.790(5) no . .
N3 C45 3.374(4) no . .
N3 C46 3.355(4) no . .
N4 C17 3.508(4) no . .
N4 C22 3.583(4) no . .
N4 C35 2.797(4) no . .
N4 C45 3.316(4) no . .
N4 C50 3.412(4) no . .
C1 C5 3.304(4) no . .
C1 C9 3.403(4) no . .
C1 C10 3.438(4) no . .
C1 C17 3.256(4) no . .
C1 C21 3.480(4) no . .
C1 C22 3.315(4) no . .
C1 C39 3.577(5) no . .
C2 C5 3.196(5) no . .
C2 C9 3.420(4) no . .
C2 C10 3.297(5) no . .
C2 C16 3.585(4) no . .
C3 C4 3.555(4) no . .
C3 C17 3.377(4) no . .
C3 C21 3.290(4) no . .
C3 C23 3.507(5) no . .
C3 C25 3.476(5) no . .
C4 C7 2.761(4) no . .
C4 C11 3.597(5) no . .
C4 C14 3.353(6) no . .
C4 C28 3.435(4) no . .
C5 C8 2.799(4) no . .
C5 C28 3.409(4) no . .
C6 C9 2.802(5) no . .
C6 C11 3.107(4) no . .
C6 C12 3.083(4) no . .
C6 C28 3.513(4) no . .
C8 C14 3.278(6) no . .
C8 C15 2.993(6) no . .
C9 C28 3.592(5) no . .
C13 C39 3.361(5) no . .
C15 C39 3.522(5) no . .
C16 C19 2.774(4) no . .
C16 C23 3.326(5) no . .
C16 C26 3.588(6) no . .
C16 C37 3.519(4) no . .
C17 C20 2.804(5) no . .
C17 C37 3.257(4) no . .
C18 C21 2.788(5) no . .
C18 C23 3.389(5) no . .
C18 C24 2.917(5) no . .
C18 C37 3.405(4) no . .
C20 C26 3.113(6) no . .
C20 C27 3.031(5) no . .
C25 C39 3.573(4) no . .
C27 C39 3.280(5) no . .
C28 C31 2.720(5) no . .
C28 C46 3.597(5) no . .
C29 C32 2.747(4) no . .
C31 C34 3.061(4) no . .
C33 C36 2.753(5) no . .
C34 C37 2.719(6) no . .
C37 C50 3.545(4) no . .
C38 C41 2.872(6) no . .
C38 C46 3.236(5) no . .
C38 C50 3.237(5) no . .
C39 C42 2.744(5) no . .
C40 C43 2.748(5) no . .
C43 C45 2.777(5) no . .
C43 C46 3.376(6) no . .
C43 C50 3.429(5) no . .
C45 C48 2.841(4) no . .
C46 C49 2.764(4) no . .
C47 C50 2.749(4) no . .
C57 C57 3.47(2) no . 2_566
O1 C2 3.356(4) no . .
C2 O1 3.356(4) no . .
C30 C34 3.301(4) no . 2_655
C30 C48 3.573(6) no . 2_655
C30 C51 3.582(5) no . 2_655
C31 C31 3.332(4) no . 2_655
C31 C48 3.539(6) no . 2_655
C31 C51 3.565(5) no . 2_655
C34 C30 3.301(4) no . 2_655
C48 C30 3.573(6) no . 2_655
C48 C31 3.539(6) no . 2_655
C51 C30 3.582(5) no . 2_655
C51 C31 3.565(5) no . 2_655
Ni1 H13 3.4893 no . .
Ni1 H22 3.2198 no . .
Ni1 H28 3.0780 no . .
Ni1 H37 3.0492 no . .
Ni1 H39 3.1131 no . .
Ni1 H46 3.5016 no . .
O1 H53A 3.0853 no . .
O1 H53B 2.8657 no . .
O1 H54A 3.1002 no . .
O1 H54B 2.8713 no . .
N1 H3 3.1157 no . .
N1 H10 2.3664 no . .
N1 H13 2.4648 no . .
N1 H14A 3.1651 no . .
N1 H22 3.3220 no . .
N1 H39 3.2276 no . .
N2 H2 3.1327 no . .
N2 H10 3.0903 no . .
N2 H22 2.5579 no . .
N2 H23A 2.8840 no . .
N2 H25 2.4371 no . .
N2 H39 3.1323 no . .
N3 H12A 2.8112 no . .
N3 H29 3.2524 no . .
N3 H31 3.2596 no . .
N3 H46 3.1899 no . .
N4 H22 3.1239 no . .
N4 H24B 3.0024 no . .
N4 H34 3.2615 no . .
N4 H36 3.2559 no . .
N4 H50 3.3181 no . .
N5 H13 3.4190 no . .
N5 H15B 3.5014 no . .
N5 H27A 3.3876 no . .
N5 H39 2.5966 no . .
N5 H43 2.6581 no . .
N5 H46 2.6297 no . .
N5 H50 2.6247 no . .
C1 H2 3.2165 no . .
C1 H3 3.2053 no . .
C1 H10 2.7390 no . .
C1 H13 2.9064 no . .
C1 H22 2.5783 no . .
C1 H25 3.1097 no . .
C1 H39 2.7627 no . .
C2 H10 2.6505 no . .
C2 H11B 3.3722 no . .
C2 H13 3.2739 no . .
C2 H14A 3.1035 no . .
C2 H23A 3.3247 no . .
C3 H10 3.0774 no . .
C3 H22 3.3551 no . .
C3 H23A 2.6788 no . .
C3 H25 2.8767 no . .
C3 H26B 3.4892 no . .
C4 H2 2.7718 no . .
C4 H6 3.2564 no . .
C4 H8 3.2465 no . .
C4 H10 2.5916 no . .
C4 H11B 3.4784 no . .
C4 H12A 3.5360 no . .
C4 H13 2.5812 no . .
C4 H14A 3.1104 no . .
C4 H28 2.8984 no . .
C5 H2 3.3665 no . .
C5 H7 3.2777 no . .
C5 H11A 2.7443 no . .
C5 H11B 2.6768 no . .
C5 H11C 3.3551 no . .
C5 H12A 2.6885 no . .
C5 H12B 2.7395 no . .
C5 H12C 3.3578 no . .
C5 H28 3.1247 no . .
C6 H8 3.2501 no . .
C6 H10 3.3199 no . .
C6 H11A 2.8670 no . .
C6 H11B 3.3297 no . .
C6 H12A 3.3045 no . .
C6 H12B 2.8309 no . .
C6 H28 3.1783 no . .
C7 H28 3.0378 no . .
C7 H29 3.4998 no . .
C8 H6 3.2501 no . .
C8 H13 3.3009 no . .
C8 H14A 3.5396 no . .
C8 H14B 3.0872 no . .
C8 H15A 2.8490 no . .
C8 H15B 3.0254 no . .
C8 H28 2.8226 no . .
C9 H2 3.5653 no . .
C9 H7 3.2810 no . .
C9 H14A 2.6243 no . .
C9 H14B 2.7225 no . .
C9 H14C 3.3268 no . .
C9 H15A 2.8244 no . .
C9 H15B 2.6809 no . .
C9 H15C 3.3690 no . .
C9 H28 2.7707 no . .
C10 H2 3.5452 no . .
C10 H6 2.6664 no . .
C10 H22 3.0586 no . .
C10 H23A 3.4972 no . .
C10 H23C 3.2416 no . .
C11 H6 2.9664 no . .
C11 H12A 3.3643 no . .
C11 H12B 2.7183 no . .
C11 H12C 2.7046 no . .
C11 H23C 3.4441 no . .
C12 H6 2.9277 no . .
C12 H11A 2.7106 no . .
C12 H11B 3.3643 no . .
C12 H11C 2.7121 no . .
C12 H22 3.0376 no . .
C12 H23C 3.3107 no . .
C12 H24C 3.3752 no . .
C13 H8 2.6873 no . .
C13 H39 3.1601 no . .
C14 H8 3.3086 no . .
C14 H15A 2.6625 no . .
C14 H15B 3.3581 no . .
C14 H15C 2.7548 no . .
C15 H8 2.7087 no . .
C15 H14A 3.3603 no . .
C15 H14B 2.7063 no . .
C15 H14C 2.7092 no . .
C16 H3 2.7822 no . .
C16 H18 3.2534 no . .
C16 H20 3.2583 no . .
C16 H22 2.6547 no . .
C16 H23A 3.0767 no . .
C16 H25 2.5918 no . .
C16 H26B 3.5014 no . .
C16 H27A 3.5221 no . .
C16 H37 3.0001 no . .
C17 H3 3.5969 no . .
C17 H19 3.2807 no . .
C17 H23A 2.6898 no . .
C17 H23B 2.7220 no . .
C17 H23C 3.3563 no . .
C17 H24A 2.8338 no . .
C17 H24B 2.6704 no . .
C17 H24C 3.3711 no . .
C17 H37 3.0180 no . .
C18 H20 3.2463 no . .
C18 H22 3.2622 no . .
C18 H23B 3.2131 no . .
C18 H24A 2.8251 no . .
C18 H24B 2.8639 no . .
C18 H37 3.1135 no . .
C19 H37 3.2230 no . .
C20 H18 3.2421 no . .
C20 H25 3.3253 no . .
C20 H26A 2.8229 no . .
C20 H26B 3.4142 no . .
C20 H27A 3.2494 no . .
C20 H27B 2.7579 no . .
C20 H37 3.2099 no . .
C21 H3 3.3627 no . .
C21 H19 3.2789 no . .
C21 H26A 2.7048 no . .
C21 H26B 2.7236 no . .
C21 H26C 3.3594 no . .
C21 H27A 2.6710 no . .
C21 H27B 2.7120 no . .
C21 H27C 3.3458 no . .
C21 H37 3.1156 no . .
C22 H10 3.0101 no . .
C22 H12A 3.5630 no . .
C22 H12C 3.3888 no . .
C22 H18 2.6647 no . .
C23 H10 2.8800 no . .
C23 H11C 3.5299 no . .
C23 H12C 3.3714 no . .
C23 H18 3.4525 no . .
C23 H24A 2.6426 no . .
C23 H24B 3.3522 no . .
C23 H24C 2.7470 no . .
C24 H12C 3.4595 no . .
C24 H18 2.5742 no . .
C24 H23A 3.3515 no . .
C24 H23B 2.7276 no . .
C24 H23C 2.6666 no . .
C25 H3 3.5443 no . .
C25 H20 2.6608 no . .
C25 H39 2.9913 no . .
C26 H20 2.9770 no . .
C26 H27A 3.3656 no . .
C26 H27B 2.7149 no . .
C26 H27C 2.7063 no . .
C27 H20 2.8558 no . .
C27 H26A 2.7390 no . .
C27 H26B 3.3653 no . .
C27 H26C 2.6818 no . .
C27 H39 3.0955 no . .
C28 H12A 3.0473 no . .
C28 H30 3.2428 no . .
C28 H46 3.1025 no . .
C29 H12A 3.3642 no . .
C29 H31 3.2491 no . .
C30 H12A 3.4280 no . .
C30 H28 3.2325 no . .
C31 H12A 3.2174 no . .
C31 H29 3.2495 no . .
C31 H34 2.8007 no . .
C32 H12A 2.9112 no . .
C32 H28 3.1798 no . .
C32 H30 3.2623 no . .
C32 H34 2.7420 no . .
C33 H22 3.5750 no . .
C33 H24B 3.0080 no . .
C33 H31 2.7236 no . .
C33 H35 3.2669 no . .
C33 H37 3.1859 no . .
C34 H24B 2.9919 no . .
C34 H31 2.7978 no . .
C34 H36 3.2457 no . .
C35 H24B 3.0140 no . .
C35 H37 3.2414 no . .
C36 H24B 3.0226 no . .
C36 H34 3.2440 no . .
C37 H24B 2.9806 no . .
C37 H35 3.2536 no . .
C37 H50 3.1162 no . .
C38 H13 3.1344 no . .
C38 H15B 3.3182 no . .
C38 H15C 3.2899 no . .
C38 H27A 3.1335 no . .
C38 H40 3.2894 no . .
C38 H42 3.2853 no . .
C38 H46 3.2914 no . .
C38 H50 3.2877 no . .
C39 H13 2.4999 no . .
C39 H15B 3.5790 no . .
C39 H15C 3.0850 no . .
C39 H25 2.9133 no . .
C39 H27A 2.8625 no . .
C39 H27C 3.0618 no . .
C39 H43 3.2446 no . .
C40 H13 3.1590 no . .
C40 H14C 3.5848 no . .
C40 H15C 3.1189 no . .
C40 H25 3.4632 no . .
C40 H27A 3.5351 no . .
C40 H27C 3.0830 no . .
C40 H42 3.2279 no . .
C40 H44A 2.6289 no . .
C40 H44B 3.0334 no . .
C40 H44C 3.2597 no . .
C41 H15C 3.3804 no . .
C41 H39 3.2697 no . .
C41 H43 3.2776 no . .
C42 H15C 3.5440 no . .
C42 H40 3.2296 no . .
C42 H44A 3.3084 no . .
C42 H44B 2.9208 no . .
C42 H44C 2.6775 no . .
C43 H15C 3.5009 no . .
C43 H39 3.2440 no . .
C43 H46 3.5101 no . .
C43 H50 3.5904 no . .
C44 H40 2.6970 no . .
C44 H42 2.6865 no . .
C45 H43 2.4535 no . .
C45 H47 3.2745 no . .
C45 H49 3.2781 no . .
C46 H43 2.8694 no . .
C46 H50 3.2426 no . .
C47 H49 3.2350 no . .
C47 H51A 3.2924 no . .
C47 H51B 2.9277 no . .
C47 H51C 2.6588 no . .
C48 H46 3.2848 no . .
C48 H50 3.2735 no . .
C49 H47 3.2328 no . .
C49 H51A 2.6055 no . .
C49 H51B 3.0109 no . .
C49 H51C 3.2494 no . .
C50 H43 2.9671 no . .
C50 H46 3.2446 no . .
C51 H47 2.6797 no . .
C51 H49 2.6792 no . .
C52 H54A 3.1298 no . .
C52 H54B 2.8519 no . .
C52 H55A 2.9221 no . .
C52 H55B 3.0225 no . .
C53 H55A 2.8571 no . .
C53 H55B 3.0996 no . .
C54 H52A 2.8832 no . .
C54 H52B 3.1111 no . .
C55 H52A 2.9350 no . .
C55 H52B 3.0124 no . .
C55 H53A 3.1138 no . .
C55 H53B 2.8320 no . .
C58 H56A 2.9683 no . .
C58 H56B 2.9331 no . .
C58 H56C 3.1334 no . .
H2 H3 2.4778 no . .
H2 H10 3.0767 no . .
H2 H11B 3.0681 no . .
H2 H14A 2.8143 no . .
H3 H23A 2.7041 no . .
H3 H25 3.1105 no . .
H3 H26B 3.0171 no . .
H6 H7 2.3268 no . .
H6 H11A 2.4609 no . .
H6 H11B 3.3664 no . .
H6 H12A 3.3239 no . .
H6 H12B 2.4070 no . .
H7 H8 2.3246 no . .
H7 H29 3.5339 no . .
H8 H13 3.5854 no . .
H8 H14B 2.9190 no . .
H8 H15A 2.2819 no . .
H8 H15B 2.8139 no . .
H8 H28 3.2995 no . .
H10 H11A 2.8628 no . .
H10 H11B 2.3715 no . .
H10 H11C 2.3434 no . .
H10 H12A 2.3657 no . .
H10 H12B 2.8632 no . .
H10 H12C 2.3492 no . .
H10 H22 2.2948 no . .
H10 H23A 2.6154 no . .
H10 H23C 2.6674 no . .
H11A H12B 2.5414 no . .
H11A H12C 2.9863 no . .
H11B H12C 3.5973 no . .
H11C H12A 3.5992 no . .
H11C H12B 3.0091 no . .
H11C H12C 2.5283 no . .
H11C H23A 3.3894 no . .
H11C H23C 2.8067 no . .
H12A H22 2.7393 no . .
H12A H24C 3.1777 no . .
H12A H28 3.5311 no . .
H12C H22 2.8966 no . .
H12C H23C 2.6471 no . .
H12C H24C 2.7175 no . .
H13 H14A 2.3692 no . .
H13 H14B 2.8587 no . .
H13 H14C 2.3345 no . .
H13 H15A 2.8545 no . .
H13 H15B 2.4042 no . .
H13 H15C 2.3011 no . .
H13 H39 2.1812 no . .
H13 H40 3.2944 no . .
H14A H15A 3.5642 no . .
H14B H15A 2.4827 no . .
H14B H15B 3.5720 no . .
H14B H15C 3.0609 no . .
H14C H15A 2.9273 no . .
H14C H15C 2.5849 no . .
H14C H40 3.2597 no . .
H15B H28 3.0427 no . .
H15B H46 2.9973 no . .
H15C H39 3.4786 no . .
H15C H40 3.5069 no . .
H18 H19 2.3275 no . .
H18 H22 3.5187 no . .
H18 H23B 3.1279 no . .
H18 H24A 2.2236 no . .
H18 H24B 2.5466 no . .
H18 H24C 3.5383 no . .
H19 H20 2.3241 no . .
H20 H26A 2.4424 no . .
H20 H26B 3.4610 no . .
H20 H27A 3.2480 no . .
H20 H27B 2.3095 no . .
H22 H23A 2.3538 no . .
H22 H23B 2.8647 no . .
H22 H23C 2.3630 no . .
H22 H24A 2.8499 no . .
H22 H24B 2.4070 no . .
H22 H24C 2.2905 no . .
H23A H24A 3.5601 no . .
H23B H24A 2.4977 no . .
H23B H24B 3.5838 no . .
H23B H24C 3.1010 no . .
H23C H24A 2.8549 no . .
H23C H24B 3.5882 no . .
H23C H24C 2.5442 no . .
H24B H34 3.5134 no . .
H24B H35 3.5534 no . .
H24B H36 3.5815 no . .
H24B H37 3.4999 no . .
H25 H26A 2.8693 no . .
H25 H26B 2.3541 no . .
H25 H26C 2.3802 no . .
H25 H27A 2.3747 no . .
H25 H27B 2.8715 no . .
H25 H27C 2.3641 no . .
H25 H39 2.1981 no . .
H25 H40 3.2779 no . .
H26A H27B 2.5685 no . .
H26A H27C 3.0315 no . .
H26B H27C 3.5841 no . .
H26C H27A 3.5783 no . .
H26C H27B 2.9593 no . .
H26C H27C 2.4978 no . .
H27A H37 3.2098 no . .
H27A H39 2.7669 no . .
H27A H50 3.5876 no . .
H27C H39 3.0598 no . .
H27C H40 3.1187 no . .
H28 H29 2.3080 no . .
H28 H46 2.9532 no . .
H29 H30 2.3611 no . .
H30 H31 2.3327 no . .
H31 H34 2.2660 no . .
H34 H35 2.3264 no . .
H35 H36 2.3638 no . .
H36 H37 2.3196 no . .
H37 H50 3.0034 no . .
H39 H40 2.3037 no . .
H40 H44A 2.4443 no . .
H40 H44B 3.1523 no . .
H40 H44C 3.5109 no . .
H42 H43 2.3005 no . .
H42 H44A 3.5780 no . .
H42 H44B 2.9661 no . .
H42 H44C 2.5308 no . .
H43 H46 3.1558 no . .
H43 H50 3.3004 no . .
H46 H47 2.3283 no . .
H47 H51A 3.5642 no . .
H47 H51B 2.9815 no . .
H47 H51C 2.5097 no . .
H49 H50 2.3247 no . .
H49 H51A 2.4200 no . .
H49 H51B 3.1254 no . .
H49 H51C 3.5002 no . .
H52A H53A 2.1586 no . .
H52A H53B 2.7525 no . .
H52A H54B 3.0948 no . .
H52A H55B 3.4246 no . .
H52B H53A 2.5847 no . .
H52B H53B 2.1601 no . .
H52B H55A 3.3949 no . .
H53A H54A 2.5917 no . .
H53A H54B 2.2042 no . .
H53B H54A 2.2026 no . .
H53B H54B 2.7944 no . .
H53B H55A 3.0635 no . .
H54A H55A 2.1659 no . .
H54A H55B 2.5857 no . .
H54B H55A 2.7608 no . .
H54B H55B 2.1695 no . .
O1 H2 2.4500 no . .
O1 H11B 3.4931 no . .
O1 H14A 2.8878 no . .
O1 H42 3.0711 no . 1_455
O1 H44C 3.5182 no . 1_455
C3 H23B 3.4046 no . 2_556
C4 H52B 3.1097 no . .
C5 H52B 3.1363 no . .
C6 H52A 3.2828 no . 2_565
C6 H52B 3.0998 no . .
C6 H52B 3.5859 no . 2_565
C6 H53A 3.3382 no . 2_565
C7 H6 3.4745 no . 2_565
C7 H11A 3.2364 no . 2_565
C7 H52A 3.1811 no . 2_565
C7 H52B 3.0891 no . .
C8 H46 3.3320 no . 2_665
C8 H47 3.3336 no . 2_665
C8 H52B 3.0857 no . .
C9 H52B 3.1066 no . .
C11 H7 3.2249 no . 2_565
C11 H42 3.5664 no . 1_455
C11 H43 2.8338 no . 1_455
C12 H51B 3.0536 no . 1_455
C12 H51C 3.3419 no . 2_655
C14 H34 3.5790 no . 1_565
C14 H35 3.3611 no . 1_565
C14 H47 3.5598 no . 2_665
C14 H55A 3.3639 no . .
C14 H56B 3.4767 no . 2_566
C15 H29 3.5469 no . 2_665
C15 H35 3.5074 no . 1_565
C15 H46 3.3846 no . 2_665
C16 H23B 3.1195 no . 2_556
C17 H23A 3.5741 no . 2_556
C17 H23B 3.4583 no . 2_556
C18 H3 3.3730 no . 2_556
C18 H23A 3.2356 no . 2_556
C18 H56B 3.4079 no . 2_556
C18 H56C 3.2239 no . 2_556
C19 H23A 3.1721 no . 2_556
C19 H23B 3.5947 no . 2_556
C19 H56C 3.3816 no . 2_556
C20 H23A 3.4437 no . 2_556
C20 H23B 3.2964 no . 2_556
C20 H23C 3.5208 no . 2_556
C20 H27A 3.2665 no . 2_656
C20 H27B 3.4668 no . 2_656
C20 H50 3.3574 no . 2_656
C21 H23B 3.0484 no . 2_556
C23 H26B 3.3122 no . 2_556
C24 H54A 3.4478 no . 1_545
C24 H55A 3.3023 no . 1_545
C24 H56B 3.3047 no . 2_556
C26 H23B 3.3372 no . 2_556
C26 H50 3.5515 no . 2_656
C26 H54B 3.4146 no . 2_566
C26 H55B 3.1088 no . 2_566
C27 H20 3.4651 no . 2_656
C27 H27B 3.4417 no . 2_656
C27 H36 3.2438 no . 2_656
C27 H37 3.2162 no . 2_656
C28 H15A 3.5400 no . 2_665
C29 H15A 3.5304 no . 2_665
C29 H15C 3.6000 no . 2_665
C29 H34 3.2672 no . 2_655
C29 H53A 3.4375 no . 2_565
C30 H31 3.5263 no . 2_655
C30 H34 3.0328 no . 2_655
C30 H51A 3.3241 no . 2_655
C30 H51C 3.3282 no . 2_655
C31 H31 3.1594 no . 2_655
C31 H34 3.5948 no . 2_655
C31 H51C 3.0184 no . 2_655
C32 H31 3.4196 no . 2_655
C33 H30 3.4083 no . 2_655
C34 H14C 3.3820 no . 1_545
C34 H30 3.0150 no . 2_655
C35 H14C 3.0062 no . 1_545
C35 H15C 3.5670 no . 1_545
C35 H30 3.4074 no . 2_655
C35 H44B 3.0673 no . 1_545
C35 H56B 3.4028 no . 2_556
C36 H27B 3.4202 no . 2_656
C36 H27C 3.3348 no . 2_656
C36 H44A 3.5953 no . 1_545
C36 H44B 3.1596 no . 1_545
C36 H56B 3.3598 no . 2_556
C37 H27B 3.1313 no . 2_656
C40 H35 3.4336 no . 1_565
C40 H56A 3.1393 no . 2_566
C41 H35 3.4018 no . 1_565
C41 H56C 3.5386 no . 1_655
C42 H11B 3.3165 no . 1_655
C42 H19 3.2514 no . 2_656
C42 H52A 3.3556 no . 1_655
C43 H11B 3.2588 no . 1_655
C43 H11C 3.4131 no . 1_655
C43 H19 3.4004 no . 2_656
C44 H26C 3.2106 no . 2_666
C44 H35 3.2142 no . 1_565
C44 H36 3.2533 no . 1_565
C44 H55B 3.4163 no . 1_655
C44 H56A 3.2681 no . 1_655
C44 H56C 3.1208 no . 1_655
C46 H8 2.8275 no . 2_665
C46 H15A 3.2219 no . 2_665
C46 H31 3.5237 no . 2_655
C47 H8 2.9260 no . 2_665
C47 H11A 3.5532 no . 1_655
C47 H14B 3.5828 no . 2_665
C47 H15A 3.3763 no . 2_665
C47 H31 2.8120 no . 2_655
C48 H11A 3.5155 no . 1_655
C48 H11C 3.4324 no . 1_655
C48 H30 3.0562 no . 2_655
C48 H31 2.9917 no . 2_655
C49 H11C 3.1096 no . 1_655
C49 H26A 3.3541 no . 2_656
C49 H30 3.0460 no . 2_655
C49 H54B 3.4709 no . 1_645
C50 H11C 3.2835 no . 1_655
C50 H20 3.2366 no . 2_656
C50 H26A 3.2892 no . 2_656
C51 H12B 3.3667 no . 1_655
C51 H12B 3.5401 no . 2_655
C51 H12C 3.4428 no . 1_655
C51 H30 3.3046 no . 2_655
C51 H31 3.2817 no . 2_655
C51 H51A 3.4193 no . 2_755
C51 H51B 3.1025 no . 2_755
C51 H53B 3.3585 no . 2_665
C52 H2 3.3688 no . .
C52 H6 3.0091 no . 2_565
C52 H7 3.3617 no . 2_565
C52 H11B 3.3714 no . .
C52 H14A 3.4282 no . .
C52 H42 3.2230 no . 1_455
C53 H6 3.0811 no . 2_565
C53 H12B 3.3782 no . 2_565
C53 H51A 3.1789 no . 1_465
C53 H51B 3.4698 no . 2_665
C54 H24C 3.5314 no . 1_565
C54 H26B 3.5933 no . 2_566
C54 H49 3.1467 no . 1_465
C54 H51A 3.2392 no . 1_465
C55 H2 3.5095 no . .
C55 H14A 3.2117 no . .
C55 H24A 3.5874 no . 1_565
C55 H26B 3.3641 no . 2_566
C55 H26C 3.4818 no . 2_566
C55 H44C 3.4287 no . 1_455
C56 H14C 3.4021 no . 2_566
C56 H18 2.9234 no . 2_556
C56 H24A 3.5595 no . 2_556
C56 H40 3.0768 no . 2_566
C56 H44A 3.5475 no . 1_455
C56 H44C 2.8808 no . 1_455
C57 H18 3.3251 no . 2_556
C57 H24A 3.5713 no . 2_556
C57 H44C 3.3373 no . 1_455
C57 H55B 3.1984 no . .
C58 H55A 3.5882 no . .
C58 H55A 3.3568 no . 2_566
C58 H55B 3.3400 no . .
H2 O1 2.4500 no . .
H2 C52 3.3688 no . .
H2 C55 3.5095 no . .
H2 H52B 3.2673 no . .
H2 H55A 3.5541 no . .
H3 C18 3.3730 no . 2_556
H3 H18 2.9514 no . 2_556
H3 H23B 2.6947 no . 2_556
H3 H24A 3.4132 no . 2_556
H6 C7 3.4745 no . 2_565
H6 C52 3.0091 no . 2_565
H6 C53 3.0811 no . 2_565
H6 H6 3.5581 no . 2_565
H6 H7 3.2641 no . 2_565
H6 H52A 2.7442 no . 2_565
H6 H52B 2.7941 no . 2_565
H6 H53A 2.6367 no . 2_565
H6 H53B 3.1724 no . 2_565
H7 C11 3.2249 no . 2_565
H7 C52 3.3617 no . 2_565
H7 H6 3.2641 no . 2_565
H7 H11A 2.5332 no . 2_565
H7 H11B 3.0489 no . 2_565
H7 H42 3.4921 no . 2_665
H7 H43 3.1359 no . 2_665
H7 H52A 2.5419 no . 2_565
H7 H52B 3.3571 no . 2_565
H8 C46 2.8275 no . 2_665
H8 C47 2.9260 no . 2_665
H8 H46 2.3976 no . 2_665
H8 H47 2.5797 no . 2_665
H11A C7 3.2364 no . 2_565
H11A C47 3.5532 no . 1_455
H11A C48 3.5155 no . 1_455
H11A H7 2.5332 no . 2_565
H11A H43 2.8100 no . 1_455
H11A H51B 3.4827 no . 1_455
H11B O1 3.4931 no . .
H11B C42 3.3165 no . 1_455
H11B C43 3.2588 no . 1_455
H11B C52 3.3714 no . .
H11B H7 3.0489 no . 2_565
H11B H42 2.7290 no . 1_455
H11B H43 2.6117 no . 1_455
H11B H52A 2.9256 no . .
H11B H52B 3.2499 no . .
H11C C43 3.4131 no . 1_455
H11C C48 3.4324 no . 1_455
H11C C49 3.1096 no . 1_455
H11C C50 3.2835 no . 1_455
H11C H43 2.5993 no . 1_455
H11C H49 3.3200 no . 1_455
H11C H50 3.5826 no . 1_455
H12A H51C 3.0933 no . 2_655
H12B C51 3.3667 no . 1_455
H12B C51 3.5401 no . 2_655
H12B C53 3.3782 no . 2_565
H12B H51A 3.0719 no . 2_655
H12B H51B 2.4452 no . 1_455
H12B H51C 3.1631 no . 2_655
H12B H53A 2.7147 no . 2_565
H12B H53B 3.1526 no . 2_565
H12C C51 3.4428 no . 1_455
H12C H49 3.4490 no . 1_455
H12C H51A 3.4613 no . 1_455
H12C H51B 2.7935 no . 1_455
H12C H51C 3.2057 no . 2_655
H12C H54A 3.3926 no . 1_545
H14A O1 2.8878 no . .
H14A C52 3.4282 no . .
H14A C55 3.2117 no . .
H14A H52B 3.1011 no . .
H14A H55A 2.6454 no . .
H14A H56B 3.3972 no . 2_566
H14B C47 3.5828 no . 2_665
H14B H34 3.1025 no . 1_565
H14B H35 3.5420 no . 1_565
H14B H47 2.6448 no . 2_665
H14B H52B 3.3919 no . .
H14B H53B 3.2016 no . .
H14B H55A 3.3675 no . .
H14C C34 3.3820 no . 1_565
H14C C35 3.0062 no . 1_565
H14C C56 3.4021 no . 2_566
H14C H24B 3.4669 no . 1_565
H14C H34 3.2064 no . 1_565
H14C H35 2.5088 no . 1_565
H14C H56A 3.3075 no . 2_566
H14C H56B 2.7070 no . 2_566
H15A C28 3.5400 no . 2_665
H15A C29 3.5304 no . 2_665
H15A C46 3.2219 no . 2_665
H15A C47 3.3763 no . 2_665
H15A H28 3.3433 no . 2_665
H15A H29 3.3428 no . 2_665
H15A H34 3.1082 no . 1_565
H15A H35 3.5873 no . 1_565
H15A H46 2.5168 no . 2_665
H15A H47 2.8266 no . 2_665
H15B H15B 3.3113 no . 2_665
H15B H46 3.4651 no . 2_665
H15C C29 3.6000 no . 2_665
H15C C35 3.5670 no . 1_565
H15C H29 3.0151 no . 2_665
H15C H34 3.3948 no . 1_565
H15C H35 2.7640 no . 1_565
H18 C56 2.9234 no . 2_556
H18 C57 3.3251 no . 2_556
H18 H3 2.9514 no . 2_556
H18 H23A 3.5708 no . 2_556
H18 H56B 2.6189 no . 2_556
H18 H56C 2.5570 no . 2_556
H19 C42 3.2514 no . 2_656
H19 C43 3.4004 no . 2_656
H19 H23A 3.4740 no . 2_556
H19 H27A 3.5538 no . 2_656
H19 H27C 3.5239 no . 2_656
H19 H42 3.3550 no . 2_656
H19 H43 3.5957 no . 2_656
H19 H56C 2.8957 no . 2_556
H20 C27 3.4651 no . 2_656
H20 C50 3.2366 no . 2_656
H20 H27A 2.8059 no . 2_656
H20 H27B 3.3890 no . 2_656
H20 H50 2.4374 no . 2_656
H23A C17 3.5741 no . 2_556
H23A C18 3.2356 no . 2_556
H23A C19 3.1721 no . 2_556
H23A C20 3.4437 no . 2_556
H23A H18 3.5708 no . 2_556
H23A H19 3.4740 no . 2_556
H23A H23B 3.5072 no . 2_556
H23B C3 3.4046 no . 2_556
H23B C16 3.1195 no . 2_556
H23B C17 3.4583 no . 2_556
H23B C19 3.5947 no . 2_556
H23B C20 3.2964 no . 2_556
H23B C21 3.0484 no . 2_556
H23B C26 3.3372 no . 2_556
H23B H3 2.6947 no . 2_556
H23B H23A 3.5072 no . 2_556
H23B H26A 3.3921 no . 2_556
H23B H26B 2.6477 no . 2_556
H23C C20 3.5208 no . 2_556
H23C H26A 3.2443 no . 2_556
H23C H26B 3.1038 no . 2_556
H23C H49 3.5950 no . 1_455
H23C H54A 3.5797 no . 1_545
H24A C55 3.5874 no . 1_545
H24A C56 3.5595 no . 2_556
H24A C57 3.5713 no . 2_556
H24A H3 3.4132 no . 2_556
H24A H26B 3.3180 no . 2_556
H24A H54A 3.3651 no . 1_545
H24A H55A 2.7523 no . 1_545
H24A H56B 2.8761 no . 2_556
H24B H14C 3.4669 no . 1_545
H24B H56B 2.8309 no . 2_556
H24C C54 3.5314 no . 1_545
H24C H54A 2.6743 no . 1_545
H24C H55A 3.0312 no . 1_545
H26A C49 3.3541 no . 2_656
H26A C50 3.2892 no . 2_656
H26A H23B 3.3921 no . 2_556
H26A H23C 3.2443 no . 2_556
H26A H49 2.7549 no . 2_656
H26A H50 2.6191 no . 2_656
H26A H54A 3.5955 no . 2_566
H26A H54B 3.1852 no . 2_566
H26A H55B 3.5085 no . 2_566
H26B C23 3.3122 no . 2_556
H26B C54 3.5933 no . 2_566
H26B C55 3.3641 no . 2_566
H26B H23B 2.6477 no . 2_556
H26B H23C 3.1038 no . 2_556
H26B H24A 3.3180 no . 2_556
H26B H54A 3.4522 no . 2_566
H26B H54B 3.3971 no . 2_566
H26B H55A 3.3671 no . 2_566
H26B H55B 2.7545 no . 2_566
H26C C44 3.2106 no . 2_666
H26C C55 3.4818 no . 2_566
H26C H36 3.4139 no . 2_656
H26C H44A 3.2249 no . 2_666
H26C H44B 2.9286 no . 2_666
H26C H44C 2.9434 no . 2_666
H26C H54B 3.0975 no . 2_566
H26C H55B 2.6511 no . 2_566
H26C H56A 3.5101 no . 2_566
H27A C20 3.2665 no . 2_656
H27A H19 3.5538 no . 2_656
H27A H20 2.8059 no . 2_656
H27A H27A 3.5595 no . 2_656
H27A H27B 2.9164 no . 2_656
H27B C20 3.4668 no . 2_656
H27B C27 3.4417 no . 2_656
H27B C36 3.4202 no . 2_656
H27B C37 3.1313 no . 2_656
H27B H20 3.3890 no . 2_656
H27B H27A 2.9164 no . 2_656
H27B H27B 3.0761 no . 2_656
H27B H36 3.0419 no . 2_656
H27B H37 2.4483 no . 2_656
H27B H50 3.0334 no . 2_656
H27C C36 3.3348 no . 2_656
H27C H19 3.5239 no . 2_656
H27C H36 2.5746 no . 2_656
H27C H37 3.1834 no . 2_656
H27C H44A 3.4747 no . 2_666
H28 H15A 3.3433 no . 2_665
H29 C15 3.5469 no . 2_665
H29 H15A 3.3428 no . 2_665
H29 H15C 3.0151 no . 2_665
H29 H34 3.3966 no . 2_655
H29 H35 3.5158 no . 2_655
H29 H52A 3.5567 no . 2_565
H29 H53A 3.1556 no . 2_565
H30 C33 3.4083 no . 2_655
H30 C34 3.0150 no . 2_655
H30 C35 3.4074 no . 2_655
H30 C48 3.0562 no . 2_655
H30 C49 3.0460 no . 2_655
H30 C51 3.3046 no . 2_655
H30 H34 3.0270 no . 2_655
H30 H49 3.0878 no . 2_655
H30 H51A 2.9924 no . 2_655
H30 H51C 3.3116 no . 2_655
H30 H53A 3.4303 no . 2_565
H30 H54B 3.4382 no . 2_565
H31 C30 3.5263 no . 2_655
H31 C31 3.1594 no . 2_655
H31 C32 3.4196 no . 2_655
H31 C46 3.5237 no . 2_655
H31 C47 2.8120 no . 2_655
H31 C48 2.9917 no . 2_655
H31 C51 3.2817 no . 2_655
H31 H31 3.2656 no . 2_655
H31 H47 2.7649 no . 2_655
H31 H51A 3.5994 no . 2_655
H31 H51C 2.7702 no . 2_655
H34 C14 3.5790 no . 1_545
H34 C29 3.2672 no . 2_655
H34 C30 3.0328 no . 2_655
H34 C31 3.5948 no . 2_655
H34 H14B 3.1025 no . 1_545
H34 H14C 3.2064 no . 1_545
H34 H15A 3.1082 no . 1_545
H34 H15C 3.3948 no . 1_545
H34 H29 3.3966 no . 2_655
H34 H30 3.0270 no . 2_655
H34 H47 3.1708 no . 2_655
H35 C14 3.3611 no . 1_545
H35 C15 3.5074 no . 1_545
H35 C40 3.4336 no . 1_545
H35 C41 3.4018 no . 1_545
H35 C44 3.2142 no . 1_545
H35 H14B 3.5420 no . 1_545
H35 H14C 2.5088 no . 1_545
H35 H15A 3.5873 no . 1_545
H35 H15C 2.7640 no . 1_545
H35 H29 3.5158 no . 2_655
H35 H40 3.2478 no . 1_545
H35 H44A 3.3166 no . 1_545
H35 H44B 2.5857 no . 1_545
H35 H56B 3.2599 no . 2_556
H36 C27 3.2438 no . 2_656
H36 C44 3.2533 no . 1_545
H36 H26C 3.4139 no . 2_656
H36 H27B 3.0419 no . 2_656
H36 H27C 2.5746 no . 2_656
H36 H44A 2.8555 no . 1_545
H36 H44B 2.7564 no . 1_545
H36 H56B 3.2038 no . 2_556
H36 H56C 3.3992 no . 2_556
H37 C27 3.2162 no . 2_656
H37 H27B 2.4483 no . 2_656
H37 H27C 3.1834 no . 2_656
H40 C56 3.0768 no . 2_566
H40 H35 3.2478 no . 1_565
H40 H44A 3.2812 no . 2_666
H40 H56A 2.1968 no . 2_566
H40 H56B 3.2119 no . 2_566
H40 H56C 3.5574 no . 2_566
H42 O1 3.0711 no . 1_655
H42 C11 3.5664 no . 1_655
H42 C52 3.2230 no . 1_655
H42 H7 3.4921 no . 2_665
H42 H11B 2.7290 no . 1_655
H42 H19 3.3550 no . 2_656
H42 H52A 2.5333 no . 1_655
H43 C11 2.8338 no . 1_655
H43 H7 3.1359 no . 2_665
H43 H11A 2.8100 no . 1_655
H43 H11B 2.6117 no . 1_655
H43 H11C 2.5993 no . 1_655
H43 H19 3.5957 no . 2_656
H44A C36 3.5953 no . 1_565
H44A C56 3.5475 no . 1_655
H44A H26C 3.2249 no . 2_666
H44A H27C 3.4747 no . 2_666
H44A H35 3.3166 no . 1_565
H44A H36 2.8555 no . 1_565
H44A H40 3.2812 no . 2_666
H44A H44A 2.9413 no . 2_666
H44A H56A 3.0000 no . 1_655
H44A H56A 3.4951 no . 2_566
H44A H56C 3.1873 no . 1_655
H44B C35 3.0673 no . 1_565
H44B C36 3.1596 no . 1_565
H44B H26C 2.9286 no . 2_666
H44B H35 2.5857 no . 1_565
H44B H36 2.7564 no . 1_565
H44B H54B 3.1932 no . 1_655
H44B H55B 3.3091 no . 1_655
H44C O1 3.5182 no . 1_655
H44C C55 3.4287 no . 1_655
H44C C56 2.8808 no . 1_655
H44C C57 3.3373 no . 1_655
H44C H26C 2.9434 no . 2_666
H44C H54B 3.5909 no . 1_655
H44C H55B 2.6610 no . 1_655
H44C H56A 2.6555 no . 1_655
H44C H56C 2.4164 no . 1_655
H46 C8 3.3320 no . 2_665
H46 C15 3.3846 no . 2_665
H46 H8 2.3976 no . 2_665
H46 H15A 2.5168 no . 2_665
H46 H15B 3.4651 no . 2_665
H47 C8 3.3336 no . 2_665
H47 C14 3.5598 no . 2_665
H47 H8 2.5797 no . 2_665
H47 H14B 2.6448 no . 2_665
H47 H15A 2.8266 no . 2_665
H47 H31 2.7649 no . 2_655
H47 H34 3.1708 no . 2_655
H47 H53B 3.3922 no . 2_665
H49 C54 3.1467 no . 1_645
H49 H11C 3.3200 no . 1_655
H49 H12C 3.4490 no . 1_655
H49 H23C 3.5950 no . 1_655
H49 H26A 2.7549 no . 2_656
H49 H30 3.0878 no . 2_655
H49 H54A 2.8144 no . 1_645
H49 H54B 2.6010 no . 1_645
H50 C20 3.3574 no . 2_656
H50 C26 3.5515 no . 2_656
H50 H11C 3.5826 no . 1_655
H50 H20 2.4374 no . 2_656
H50 H26A 2.6191 no . 2_656
H50 H27B 3.0334 no . 2_656
H51A C30 3.3241 no . 2_655
H51A C51 3.4193 no . 2_755
H51A C53 3.1789 no . 1_645
H51A C54 3.2392 no . 1_645
H51A H12B 3.0719 no . 2_655
H51A H12C 3.4613 no . 1_655
H51A H30 2.9924 no . 2_655
H51A H31 3.5994 no . 2_655
H51A H51A 3.4935 no . 2_755
H51A H51B 2.7526 no . 2_755
H51A H51C 3.5153 no . 2_755
H51A H53A 2.7223 no . 1_645
H51A H53B 3.1700 no . 1_645
H51A H54A 2.9484 no . 1_645
H51A H54B 3.1344 no . 1_645
H51B C12 3.0536 no . 1_655
H51B C51 3.1025 no . 2_755
H51B C53 3.4698 no . 2_665
H51B H11A 3.4827 no . 1_655
H51B H12B 2.4452 no . 1_655
H51B H12C 2.7935 no . 1_655
H51B H51A 2.7526 no . 2_755
H51B H51B 2.8411 no . 2_755
H51B H51C 3.2078 no . 2_755
H51B H53A 3.3736 no . 2_665
H51B H53B 2.7233 no . 2_665
H51C C12 3.3419 no . 2_655
H51C C30 3.3282 no . 2_655
H51C C31 3.0184 no . 2_655
H51C H12A 3.0933 no . 2_655
H51C H12B 3.1631 no . 2_655
H51C H12C 3.2057 no . 2_655
H51C H30 3.3116 no . 2_655
H51C H31 2.7702 no . 2_655
H51C H51A 3.5153 no . 2_755
H51C H51B 3.2078 no . 2_755
H51C H53B 3.1799 no . 2_665
H52A C6 3.2828 no . 2_565
H52A C7 3.1811 no . 2_565
H52A C42 3.3556 no . 1_455
H52A H6 2.7442 no . 2_565
H52A H7 2.5419 no . 2_565
H52A H11B 2.9256 no . .
H52A H29 3.5567 no . 2_565
H52A H42 2.5333 no . 1_455
H52B C4 3.1097 no . .
H52B C5 3.1363 no . .
H52B C6 3.0998 no . .
H52B C6 3.5859 no . 2_565
H52B C7 3.0891 no . .
H52B C8 3.0857 no . .
H52B C9 3.1066 no . .
H52B H2 3.2673 no . .
H52B H6 2.7941 no . 2_565
H52B H7 3.3571 no . 2_565
H52B H11B 3.2499 no . .
H52B H14A 3.1011 no . .
H52B H14B 3.3919 no . .
H53A C6 3.3382 no . 2_565
H53A C29 3.4375 no . 2_565
H53A H6 2.6367 no . 2_565
H53A H12B 2.7147 no . 2_565
H53A H29 3.1556 no . 2_565
H53A H30 3.4303 no . 2_565
H53A H51A 2.7223 no . 1_465
H53A H51B 3.3736 no . 2_665
H53B C51 3.3585 no . 2_665
H53B H6 3.1724 no . 2_565
H53B H12B 3.1526 no . 2_565
H53B H14B 3.2016 no . .
H53B H47 3.3922 no . 2_665
H53B H51A 3.1700 no . 1_465
H53B H51B 2.7233 no . 2_665
H53B H51C 3.1799 no . 2_665
H54A C24 3.4478 no . 1_565
H54A H12C 3.3926 no . 1_565
H54A H23C 3.5797 no . 1_565
H54A H24A 3.3651 no . 1_565
H54A H24C 2.6743 no . 1_565
H54A H26A 3.5955 no . 2_566
H54A H26B 3.4522 no . 2_566
H54A H49 2.8144 no . 1_465
H54A H51A 2.9484 no . 1_465
H54B C26 3.4146 no . 2_566
H54B C49 3.4709 no . 1_465
H54B H26A 3.1852 no . 2_566
H54B H26B 3.3971 no . 2_566
H54B H26C 3.0975 no . 2_566
H54B H30 3.4382 no . 2_565
H54B H44B 3.1932 no . 1_455
H54B H44C 3.5909 no . 1_455
H54B H49 2.6010 no . 1_465
H54B H51A 3.1344 no . 1_465
H55A C14 3.3639 no . .
H55A C24 3.3023 no . 1_565
H55A C58 3.5882 no . .
H55A C58 3.3568 no . 2_566
H55A H2 3.5541 no . .
H55A H14A 2.6454 no . .
H55A H14B 3.3675 no . .
H55A H24A 2.7523 no . 1_565
H55A H24C 3.0312 no . 1_565
H55A H26B 3.3671 no . 2_566
H55B C26 3.1088 no . 2_566
H55B C44 3.4163 no . 1_455
H55B C57 3.1984 no . .
H55B C58 3.3400 no . .
H55B H26A 3.5085 no . 2_566
H55B H26B 2.7545 no . 2_566
H55B H26C 2.6511 no . 2_566
H55B H44B 3.3091 no . 1_455
H55B H44C 2.6610 no . 1_455
H56A C40 3.1393 no . 2_566
H56A C44 3.2681 no . 1_455
H56A H14C 3.3075 no . 2_566
H56A H26C 3.5101 no . 2_566
H56A H40 2.1968 no . 2_566
H56A H44A 3.0000 no . 1_455
H56A H44A 3.4951 no . 2_566
H56A H44C 2.6555 no . 1_455
H56B C14 3.4767 no . 2_566
H56B C18 3.4079 no . 2_556
H56B C24 3.3047 no . 2_556
H56B C35 3.4028 no . 2_556
H56B C36 3.3598 no . 2_556
H56B H14A 3.3972 no . 2_566
H56B H14C 2.7070 no . 2_566
H56B H18 2.6189 no . 2_556
H56B H24A 2.8761 no . 2_556
H56B H24B 2.8309 no . 2_556
H56B H35 3.2599 no . 2_556
H56B H36 3.2038 no . 2_556
H56B H40 3.2119 no . 2_566
H56C C18 3.2239 no . 2_556
H56C C19 3.3816 no . 2_556
H56C C41 3.5386 no . 1_455
H56C C44 3.1208 no . 1_455
H56C H18 2.5570 no . 2_556
H56C H19 2.8957 no . 2_556
H56C H36 3.3992 no . 2_556
H56C H40 3.5574 no . 2_566
H56C H44A 3.1873 no . 1_455
H56C H44C 2.4164 no . 1_455

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
