# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Ni1
_database_code_depnum_ccdc_archive 'CCDC 1537069'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4.81 H3.70 Br0.15 N0.15 Ni0.07'
_chemical_formula_weight         79.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   10.302(2)
_cell_length_b                   19.200(4)
_cell_length_c                   25.761(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.99(3)
_cell_angle_gamma                90.00
_cell_volume                     5083.2(18)
_cell_formula_units_Z            54
_cell_measurement_temperature    173.1500
_cell_measurement_reflns_used    8540
_cell_measurement_theta_min      1.5848
_cell_measurement_theta_max      27.4844

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5407
_exptl_absorpt_correction_T_max  0.8375


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31739
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.50
_reflns_number_total             11545
_reflns_number_gt                10661
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1526P)²+28.0209P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.966(14)
_refine_ls_number_reflns         11545
_refine_ls_number_parameters     631
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2374
_refine_ls_wR_factor_gt          0.2153
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.07285(7) 0.14688(4) 0.16883(3) 0.0217(2) Uani 1 1 d . . .
Br2 Br -0.01032(6) 0.03629(4) 0.18488(3) 0.0338(2) Uani 1 1 d . . .
Br1 Br -0.02103(6) 0.25229(4) 0.19033(3) 0.0342(2) Uani 1 1 d . . .
N1 N 0.1270(6) 0.1476(3) 0.0943(2) 0.0224(11) Uani 1 1 d . . .
N2 N 0.2685(5) 0.1493(3) 0.1874(2) 0.0189(10) Uani 1 1 d . . .
C28 C 0.4159(7) 0.3069(3) 0.1886(3) 0.0239(13) Uani 1 1 d . . .
C26 C 0.3762(6) 0.2174(4) 0.2582(3) 0.0240(13) Uani 1 1 d . . .
C15 C -0.0596(7) 0.2105(4) -0.0250(3) 0.0323(16) Uani 1 1 d . . .
H15A H -0.0876 0.2522 -0.0404 0.039 Uiso 1 1 calc R . .
C21 C 0.3424(6) 0.1524(3) 0.2372(2) 0.0193(12) Uani 1 1 d . . .
C49 C 0.2976(10) -0.1508(4) 0.3162(4) 0.0387(19) Uani 1 1 d . . .
H49A H 0.3233 -0.1970 0.3135 0.046 Uiso 1 1 calc R . .
C47 C 0.2999(7) -0.0325(3) 0.2830(3) 0.0250(13) Uani 1 1 d . . .
C11 C 0.3309(7) 0.1482(3) 0.1453(3) 0.0198(12) Uani 1 1 d . . .
C18 C 0.0198(7) 0.0839(4) 0.0208(3) 0.0280(14) Uani 1 1 d . . .
C10 C 0.4675(7) 0.1482(3) 0.1336(3) 0.0255(14) Uani 1 1 d . . .
C12 C 0.4676(7) 0.1510(3) 0.0792(3) 0.0257(14) Uani 1 1 d . . .
C22 C 0.3771(6) 0.0900(3) 0.2631(2) 0.0218(12) Uani 1 1 d . . .
C23 C 0.4587(7) 0.0949(3) 0.3086(3) 0.0226(12) Uani 1 1 d . . .
H23A H 0.4866 0.0542 0.3255 0.027 Uiso 1 1 calc R . .
C3 C 0.3283(8) 0.1539(4) -0.0008(3) 0.0314(16) Uani 1 1 d . . .
H3A H 0.2467 0.1539 -0.0186 0.038 Uiso 1 1 calc R . .
C7 C 0.6996(8) 0.1497(4) 0.0846(4) 0.0364(18) Uani 1 1 d . . .
H7A H 0.7788 0.1512 0.0694 0.044 Uiso 1 1 calc R . .
C14 C 0.0117(6) 0.2119(4) 0.0229(3) 0.0262(13) Uani 1 1 d . . .
C24 C 0.4995(7) 0.1588(4) 0.3294(3) 0.0246(13) Uani 1 1 d . . .
C29 C 0.5512(8) 0.3096(4) 0.1971(4) 0.0368(18) Uani 1 1 d . . .
H29A H 0.5911 0.2992 0.2297 0.044 Uiso 1 1 calc R . .
C2 C 0.3412(7) 0.1511(3) 0.0525(3) 0.0231(13) Uani 1 1 d . . .
C6 C 0.5814(7) 0.1521(4) 0.0519(3) 0.0290(15) Uani 1 1 d . . .
C1 C 0.2505(7) 0.1491(3) 0.0944(3) 0.0228(13) Uani 1 1 d . . .
C16 C -0.0897(8) 0.1482(5) -0.0503(3) 0.0376(19) Uani 1 1 d . . .
H16A H -0.1363 0.1483 -0.0825 0.045 Uiso 1 1 calc R . .
C25 C 0.4567(7) 0.2192(4) 0.3045(3) 0.0267(13) Uani 1 1 d . . .
H25A H 0.4819 0.2620 0.3187 0.032 Uiso 1 1 calc R . .
C58 C 0.9139(11) 0.1379(5) 0.3146(5) 0.048(2) Uani 1 1 d . . .
H58A H 0.9430 0.1197 0.2841 0.058 Uiso 1 1 calc R . .
C40 C 0.3295(7) 0.0197(3) 0.2412(3) 0.0236(13) Uani 1 1 d . . .
H40A H 0.2457 0.0294 0.2222 0.028 Uiso 1 1 calc R . .
C17 C -0.0500(8) 0.0853(5) -0.0273(3) 0.0346(16) Uani 1 1 d . . .
H17A H -0.0705 0.0437 -0.0444 0.042 Uiso 1 1 calc R . .
C41 C 0.4160(7) -0.0087(3) 0.2009(3) 0.0230(13) Uani 1 1 d . . .
C13 C 0.0507(7) 0.1475(3) 0.0457(3) 0.0223(13) Uani 1 1 d . . .
C5 C 0.5635(8) 0.1562(4) -0.0028(4) 0.0392(19) Uani 1 1 d . . .
H5A H 0.6363 0.1585 -0.0222 0.047 Uiso 1 1 calc R . .
C42 C 0.5503(7) -0.0125(4) 0.2109(3) 0.0294(14) Uani 1 1 d . . .
H42A H 0.5885 0.0019 0.2429 0.035 Uiso 1 1 calc R . .
C46 C 0.3604(8) -0.0315(4) 0.1539(3) 0.0294(14) Uani 1 1 d . . .
H46A H 0.2705 -0.0298 0.1475 0.035 Uiso 1 1 calc R . .
C27 C 0.3284(6) 0.2855(4) 0.2317(3) 0.0259(14) Uani 1 1 d . . .
H27A H 0.2435 0.2745 0.2140 0.031 Uiso 1 1 calc R . .
C48 C 0.3357(8) -0.1027(4) 0.2804(3) 0.0314(15) Uani 1 1 d . . .
H48A H 0.3863 -0.1173 0.2540 0.038 Uiso 1 1 calc R . .
C43 C 0.6270(8) -0.0380(4) 0.1732(3) 0.0325(16) Uani 1 1 d . . .
H43A H 0.7168 -0.0401 0.1798 0.039 Uiso 1 1 calc R . .
C54 C 0.7350(8) 0.1641(4) 0.3679(3) 0.0294(15) Uani 1 1 d . . .
C8 C 0.6991(8) 0.1455(4) 0.1370(4) 0.040(2) Uani 1 1 d . . .
H8A H 0.7785 0.1424 0.1565 0.048 Uiso 1 1 calc R . .
C34 C 0.3028(7) 0.3420(4) 0.2711(3) 0.0287(15) Uani 1 1 d . . .
C4 C 0.4435(9) 0.1569(4) -0.0279(3) 0.0342(17) Uani 1 1 d . . .
H4A H 0.4363 0.1594 -0.0640 0.041 Uiso 1 1 calc R . .
C53 C 0.5912(7) 0.1643(4) 0.3784(3) 0.0248(13) Uani 1 1 d . . .
H53A H 0.5743 0.2099 0.3935 0.030 Uiso 1 1 calc R . .
C39 C 0.3797(9) 0.3997(4) 0.2787(3) 0.0359(17) Uani 1 1 d . . .
H39A H 0.4530 0.4049 0.2600 0.043 Uiso 1 1 calc R . .
C9 C 0.5835(7) 0.1455(4) 0.1637(3) 0.0303(16) Uani 1 1 d . . .
H9A H 0.5857 0.1438 0.1998 0.036 Uiso 1 1 calc R . .
C59 C 0.7819(8) 0.1378(4) 0.3227(3) 0.0333(16) Uani 1 1 d . . .
H59A H 0.7234 0.1197 0.2971 0.040 Uiso 1 1 calc R . .
C33 C 0.3570(8) 0.3230(4) 0.1398(3) 0.0321(15) Uani 1 1 d . . .
H33A H 0.2668 0.3221 0.1343 0.039 Uiso 1 1 calc R . .
C45 C 0.4357(9) -0.0568(4) 0.1162(3) 0.0360(17) Uani 1 1 d . . .
H45A H 0.3968 -0.0717 0.0845 0.043 Uiso 1 1 calc R . .
C36 C 0.1619(9) 0.3855(5) 0.3350(3) 0.044(2) Uani 1 1 d . . .
H36A H 0.0890 0.3798 0.3540 0.052 Uiso 1 1 calc R . .
C35 C 0.1936(8) 0.3354(5) 0.2993(3) 0.0358(16) Uani 1 1 d . . .
H35A H 0.1405 0.2965 0.2942 0.043 Uiso 1 1 calc R . .
C51 C 0.1836(9) -0.0612(5) 0.3588(3) 0.0414(19) Uani 1 1 d . . .
H51A H 0.1309 -0.0473 0.3847 0.050 Uiso 1 1 calc R . .
C37 C 0.2395(10) 0.4438(5) 0.3422(4) 0.044(2) Uani 1 1 d . . .
H37A H 0.2178 0.4781 0.3656 0.053 Uiso 1 1 calc R . .
C38 C 0.3485(10) 0.4514(4) 0.3149(4) 0.045(2) Uani 1 1 d . . .
H38A H 0.4015 0.4904 0.3202 0.054 Uiso 1 1 calc R . .
C65 C 0.6486(10) 0.0704(4) 0.4477(3) 0.0408(19) Uani 1 1 d . . .
H65A H 0.7362 0.0747 0.4417 0.049 Uiso 1 1 calc R . .
C60 C 0.5570(8) 0.1105(4) 0.4189(3) 0.0291(15) Uani 1 1 d . . .
C52 C 0.2233(8) -0.0127(4) 0.3237(3) 0.0351(16) Uani 1 1 d . . .
H52A H 0.1991 0.0337 0.3270 0.042 Uiso 1 1 calc R . .
C50 C 0.2213(9) -0.1310(4) 0.3560(3) 0.0369(18) Uani 1 1 d . . .
H50A H 0.1960 -0.1633 0.3802 0.044 Uiso 1 1 calc R . .
C57 C 1.0015(10) 0.1652(5) 0.3522(5) 0.053(2) Uani 1 1 d . . .
H57A H 1.0901 0.1654 0.3472 0.064 Uiso 1 1 calc R . .
C44 C 0.5707(9) -0.0603(4) 0.1256(3) 0.0369(17) Uani 1 1 d . . .
H44A H 0.6223 -0.0774 0.1003 0.044 Uiso 1 1 calc R . .
C56 C 0.9569(9) 0.1919(5) 0.3969(4) 0.050(2) Uani 1 1 d . . .
H56A H 1.0157 0.2103 0.4223 0.060 Uiso 1 1 calc R . .
C62 C 0.3890(11) 0.0543(5) 0.4658(4) 0.049(2) Uani 1 1 d . . .
H62A H 0.3016 0.0475 0.4713 0.059 Uiso 1 1 calc R . .
C61 C 0.4255(9) 0.1030(5) 0.4289(3) 0.0411(19) Uani 1 1 d . . .
H61A H 0.3626 0.1302 0.4110 0.049 Uiso 1 1 calc R . .
C63 C 0.4847(13) 0.0162(5) 0.4942(4) 0.054(3) Uani 1 1 d . . .
H63A H 0.4612 -0.0149 0.5196 0.065 Uiso 1 1 calc R . .
C55 C 0.8268(9) 0.1918(4) 0.4048(4) 0.0415(19) Uani 1 1 d . . .
H55A H 0.7988 0.2107 0.4353 0.050 Uiso 1 1 calc R . .
C31 C 0.5682(11) 0.3429(5) 0.1075(5) 0.049(2) Uani 1 1 d . . .
H31A H 0.6197 0.3544 0.0805 0.059 Uiso 1 1 calc R . .
C32 C 0.4339(11) 0.3406(5) 0.0988(4) 0.044(2) Uani 1 1 d . . .
H32A H 0.3949 0.3507 0.0660 0.053 Uiso 1 1 calc R . .
C30 C 0.6253(9) 0.3282(5) 0.1564(5) 0.049(2) Uani 1 1 d . . .
H30A H 0.7153 0.3308 0.1621 0.059 Uiso 1 1 calc R . .
C64 C 0.6118(13) 0.0242(5) 0.4852(4) 0.055(3) Uani 1 1 d . . .
H64A H 0.6748 -0.0016 0.5043 0.066 Uiso 1 1 calc R . .
C19 C 0.0510(10) 0.2797(4) 0.0489(3) 0.0393(18) Uani 1 1 d . . .
H19A H 0.0164 0.3179 0.0282 0.059 Uiso 1 1 calc R . .
H19B H 0.1442 0.2829 0.0524 0.059 Uiso 1 1 calc R . .
H19C H 0.0174 0.2816 0.0827 0.059 Uiso 1 1 calc R . .
C20 C 0.0655(10) 0.0152(4) 0.0452(3) 0.0408(19) Uani 1 1 d . . .
H20A H 0.0359 -0.0226 0.0231 0.061 Uiso 1 1 calc R . .
H20B H 0.0308 0.0102 0.0786 0.061 Uiso 1 1 calc R . .
H20C H 0.1589 0.0148 0.0493 0.061 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.037(6) . ?
Ni1 N2 2.040(6) . ?
Ni1 Br1 2.3265(12) . ?
Ni1 Br2 2.3373(11) . ?
N1 C1 1.272(9) . ?
N1 C13 1.430(9) . ?
N2 C11 1.299(9) . ?
N2 C21 1.446(8) . ?
C28 C33 1.393(10) . ?
C28 C29 1.397(9) . ?
C28 C27 1.533(10) . ?
C26 C21 1.396(9) . ?
C26 C25 1.404(9) . ?
C26 C27 1.540(9) . ?
C15 C16 1.388(12) . ?
C15 C14 1.392(10) . ?
C15 H15A 0.9300 . ?
C21 C22 1.405(9) . ?
C49 C48 1.379(11) . ?
C49 C50 1.389(14) . ?
C49 H49A 0.9300 . ?
C47 C48 1.402(10) . ?
C47 C52 1.408(10) . ?
C47 C40 1.518(10) . ?
C11 C10 1.460(10) . ?
C11 C1 1.503(9) . ?
C18 C17 1.389(11) . ?
C18 C13 1.405(9) . ?
C18 C20 1.520(11) . ?
C10 C9 1.381(10) . ?
C10 C12 1.401(11) . ?
C12 C6 1.409(10) . ?
C12 C2 1.430(10) . ?
C22 C23 1.396(9) . ?
C22 C40 1.531(9) . ?
C23 C24 1.392(9) . ?
C23 H23A 0.9300 . ?
C3 C2 1.370(10) . ?
C3 C4 1.419(11) . ?
C3 H3A 0.9300 . ?
C7 C8 1.353(14) . ?
C7 C6 1.433(12) . ?
C7 H7A 0.9300 . ?
C14 C13 1.416(10) . ?
C14 C19 1.507(11) . ?
C24 C25 1.382(10) . ?
C24 C53 1.526(9) . ?
C29 C30 1.386(14) . ?
C29 H29A 0.9300 . ?
C2 C1 1.475(10) . ?
C6 C5 1.410(13) . ?
C16 C17 1.393(12) . ?
C16 H16A 0.9300 . ?
C25 H25A 0.9300 . ?
C58 C57 1.379(16) . ?
C58 C59 1.390(13) . ?
C58 H58A 0.9300 . ?
C40 C41 1.516(10) . ?
C40 H40A 0.9800 . ?
C17 H17A 0.9300 . ?
C41 C46 1.376(10) . ?
C41 C42 1.392(10) . ?
C5 C4 1.355(13) . ?
C5 H5A 0.9300 . ?
C42 C43 1.383(11) . ?
C42 H42A 0.9300 . ?
C46 C45 1.372(11) . ?
C46 H46A 0.9300 . ?
C27 C34 1.523(10) . ?
C27 H27A 0.9800 . ?
C48 H48A 0.9300 . ?
C43 C44 1.386(11) . ?
C43 H43A 0.9300 . ?
C54 C59 1.386(12) . ?
C54 C55 1.399(10) . ?
C54 C53 1.524(11) . ?
C8 C9 1.416(12) . ?
C8 H8A 0.9300 . ?
C34 C39 1.367(11) . ?
C34 C35 1.387(12) . ?
C4 H4A 0.9300 . ?
C53 C60 1.528(10) . ?
C53 H53A 0.9800 . ?
C39 C38 1.414(12) . ?
C39 H39A 0.9300 . ?
C9 H9A 0.9300 . ?
C59 H59A 0.9300 . ?
C33 C32 1.403(12) . ?
C33 H33A 0.9300 . ?
C45 C44 1.397(12) . ?
C45 H45A 0.9300 . ?
C36 C37 1.382(14) . ?
C36 C35 1.384(13) . ?
C36 H36A 0.9300 . ?
C35 H35A 0.9300 . ?
C51 C52 1.380(12) . ?
C51 C50 1.397(13) . ?
C51 H51A 0.9300 . ?
C37 C38 1.374(15) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C65 C64 1.382(13) . ?
C65 C60 1.392(11) . ?
C65 H65A 0.9300 . ?
C60 C61 1.404(12) . ?
C52 H52A 0.9300 . ?
C50 H50A 0.9300 . ?
C57 C56 1.370(16) . ?
C57 H57A 0.9300 . ?
C44 H44A 0.9300 . ?
C56 C55 1.369(14) . ?
C56 H56A 0.9300 . ?
C62 C63 1.393(16) . ?
C62 C61 1.405(13) . ?
C62 H62A 0.9300 . ?
C61 H61A 0.9300 . ?
C63 C64 1.355(17) . ?
C63 H63A 0.9300 . ?
C55 H55A 0.9300 . ?
C31 C30 1.382(16) . ?
C31 C32 1.388(16) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C30 H30A 0.9300 . ?
C64 H64A 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 83.7(2) . . ?
N1 Ni1 Br1 111.37(16) . . ?
N2 Ni1 Br1 110.16(14) . . ?
N1 Ni1 Br2 107.50(16) . . ?
N2 Ni1 Br2 110.35(15) . . ?
Br1 Ni1 Br2 125.77(5) . . ?
C1 N1 C13 119.4(6) . . ?
C1 N1 Ni1 109.7(5) . . ?
C13 N1 Ni1 130.9(5) . . ?
C11 N2 C21 118.7(6) . . ?
C11 N2 Ni1 110.0(4) . . ?
C21 N2 Ni1 131.3(4) . . ?
C33 C28 C29 120.0(7) . . ?
C33 C28 C27 118.2(6) . . ?
C29 C28 C27 121.8(7) . . ?
C21 C26 C25 117.9(6) . . ?
C21 C26 C27 121.5(6) . . ?
C25 C26 C27 120.6(6) . . ?
C16 C15 C14 121.3(7) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C26 C21 C22 122.0(6) . . ?
C26 C21 N2 118.9(5) . . ?
C22 C21 N2 119.2(5) . . ?
C48 C49 C50 120.8(8) . . ?
C48 C49 H49A 119.6 . . ?
C50 C49 H49A 119.6 . . ?
C48 C47 C52 117.3(7) . . ?
C48 C47 C40 122.4(7) . . ?
C52 C47 C40 120.1(6) . . ?
N2 C11 C10 135.5(6) . . ?
N2 C11 C1 117.0(6) . . ?
C10 C11 C1 107.4(6) . . ?
C17 C18 C13 118.4(7) . . ?
C17 C18 C20 120.8(7) . . ?
C13 C18 C20 120.7(7) . . ?
C9 C10 C12 120.2(7) . . ?
C9 C10 C11 133.8(7) . . ?
C12 C10 C11 106.0(6) . . ?
C10 C12 C6 123.9(7) . . ?
C10 C12 C2 114.7(6) . . ?
C6 C12 C2 121.4(7) . . ?
C23 C22 C21 117.4(6) . . ?
C23 C22 C40 121.8(6) . . ?
C21 C22 C40 120.7(6) . . ?
C24 C23 C22 122.0(6) . . ?
C24 C23 H23A 119.0 . . ?
C22 C23 H23A 119.0 . . ?
C2 C3 C4 117.9(7) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
C8 C7 C6 121.8(7) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
C15 C14 C13 117.9(7) . . ?
C15 C14 C19 121.3(7) . . ?
C13 C14 C19 120.7(6) . . ?
C25 C24 C23 118.9(6) . . ?
C25 C24 C53 119.0(6) . . ?
C23 C24 C53 122.2(6) . . ?
C30 C29 C28 119.2(8) . . ?
C30 C29 H29A 120.4 . . ?
C28 C29 H29A 120.4 . . ?
C3 C2 C12 120.2(7) . . ?
C3 C2 C1 135.3(7) . . ?
C12 C2 C1 104.5(6) . . ?
C12 C6 C5 116.4(7) . . ?
C12 C6 C7 114.1(7) . . ?
C5 C6 C7 129.5(7) . . ?
N1 C1 C2 133.1(7) . . ?
N1 C1 C11 119.4(7) . . ?
C2 C1 C11 107.5(6) . . ?
C15 C16 C17 119.9(7) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C24 C25 C26 121.6(6) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C57 C58 C59 119.7(10) . . ?
C57 C58 H58A 120.2 . . ?
C59 C58 H58A 120.2 . . ?
C41 C40 C47 113.9(6) . . ?
C41 C40 C22 112.4(6) . . ?
C47 C40 C22 113.2(5) . . ?
C41 C40 H40A 105.4 . . ?
C47 C40 H40A 105.4 . . ?
C22 C40 H40A 105.4 . . ?
C18 C17 C16 121.0(7) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C46 C41 C42 119.6(7) . . ?
C46 C41 C40 119.2(6) . . ?
C42 C41 C40 121.2(6) . . ?
C18 C13 C14 121.4(7) . . ?
C18 C13 N1 119.6(6) . . ?
C14 C13 N1 119.0(6) . . ?
C4 C5 C6 121.9(8) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C43 C42 C41 119.9(7) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C45 C46 C41 121.0(7) . . ?
C45 C46 H46A 119.5 . . ?
C41 C46 H46A 119.5 . . ?
C34 C27 C28 115.4(6) . . ?
C34 C27 C26 111.9(6) . . ?
C28 C27 C26 111.3(6) . . ?
C34 C27 H27A 105.8 . . ?
C28 C27 H27A 105.8 . . ?
C26 C27 H27A 105.8 . . ?
C49 C48 C47 121.6(8) . . ?
C49 C48 H48A 119.2 . . ?
C47 C48 H48A 119.2 . . ?
C42 C43 C44 120.4(7) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C59 C54 C55 116.8(8) . . ?
C59 C54 C53 123.3(7) . . ?
C55 C54 C53 119.8(7) . . ?
C7 C8 C9 123.1(8) . . ?
C7 C8 H8A 118.5 . . ?
C9 C8 H8A 118.5 . . ?
C39 C34 C35 118.8(8) . . ?
C39 C34 C27 123.3(7) . . ?
C35 C34 C27 117.9(7) . . ?
C5 C4 C3 122.1(8) . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C54 C53 C24 114.0(6) . . ?
C54 C53 C60 113.1(6) . . ?
C24 C53 C60 111.1(6) . . ?
C54 C53 H53A 106.0 . . ?
C24 C53 H53A 106.0 . . ?
C60 C53 H53A 106.0 . . ?
C34 C39 C38 120.5(9) . . ?
C34 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C10 C9 C8 116.8(8) . . ?
C10 C9 H9A 121.6 . . ?
C8 C9 H9A 121.6 . . ?
C54 C59 C58 121.8(9) . . ?
C54 C59 H59A 119.1 . . ?
C58 C59 H59A 119.1 . . ?
C28 C33 C32 119.9(8) . . ?
C28 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C46 C45 C44 120.0(7) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C37 C36 C35 119.4(9) . . ?
C37 C36 H36A 120.3 . . ?
C35 C36 H36A 120.3 . . ?
C36 C35 C34 121.5(9) . . ?
C36 C35 H35A 119.3 . . ?
C34 C35 H35A 119.3 . . ?
C52 C51 C50 121.2(8) . . ?
C52 C51 H51A 119.4 . . ?
C50 C51 H51A 119.4 . . ?
C38 C37 C36 120.3(8) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C39 119.6(8) . . ?
C37 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
C64 C65 C60 121.2(10) . . ?
C64 C65 H65A 119.4 . . ?
C60 C65 H65A 119.4 . . ?
C65 C60 C61 118.2(8) . . ?
C65 C60 C53 124.0(7) . . ?
C61 C60 C53 117.8(7) . . ?
C51 C52 C47 120.8(8) . . ?
C51 C52 H52A 119.6 . . ?
C47 C52 H52A 119.6 . . ?
C49 C50 C51 118.3(7) . . ?
C49 C50 H50A 120.9 . . ?
C51 C50 H50A 120.9 . . ?
C56 C57 C58 119.4(10) . . ?
C56 C57 H57A 120.3 . . ?
C58 C57 H57A 120.3 . . ?
C43 C44 C45 119.2(7) . . ?
C43 C44 H44A 120.4 . . ?
C45 C44 H44A 120.4 . . ?
C55 C56 C57 120.9(9) . . ?
C55 C56 H56A 119.6 . . ?
C57 C56 H56A 119.6 . . ?
C63 C62 C61 119.5(10) . . ?
C63 C62 H62A 120.3 . . ?
C61 C62 H62A 120.3 . . ?
C60 C61 C62 120.0(9) . . ?
C60 C61 H61A 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C64 C63 C62 120.5(9) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C56 C55 C54 121.5(9) . . ?
C56 C55 H55A 119.3 . . ?
C54 C55 H55A 119.3 . . ?
C30 C31 C32 119.8(9) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C31 C32 C33 119.7(9) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C31 C30 C29 121.4(9) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C63 C64 C65 120.6(10) . . ?
C63 C64 H64A 119.7 . . ?
C65 C64 H64A 119.7 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni1 N1 C1 0.0(4) . . . . ?
Br1 Ni1 N1 C1 109.2(4) . . . . ?
Br2 Ni1 N1 C1 -109.4(4) . . . . ?
N2 Ni1 N1 C13 -179.2(6) . . . . ?
Br1 Ni1 N1 C13 -70.0(6) . . . . ?
Br2 Ni1 N1 C13 71.4(6) . . . . ?
N1 Ni1 N2 C11 -1.7(4) . . . . ?
Br1 Ni1 N2 C11 -112.2(4) . . . . ?
Br2 Ni1 N2 C11 104.7(4) . . . . ?
N1 Ni1 N2 C21 177.8(5) . . . . ?
Br1 Ni1 N2 C21 67.3(5) . . . . ?
Br2 Ni1 N2 C21 -75.8(5) . . . . ?
C25 C26 C21 C22 5.6(10) . . . . ?
C27 C26 C21 C22 -175.0(6) . . . . ?
C25 C26 C21 N2 -175.0(6) . . . . ?
C27 C26 C21 N2 4.4(10) . . . . ?
C11 N2 C21 C26 88.7(7) . . . . ?
Ni1 N2 C21 C26 -90.8(7) . . . . ?
C11 N2 C21 C22 -91.9(7) . . . . ?
Ni1 N2 C21 C22 88.7(7) . . . . ?
C21 N2 C11 C10 1.3(10) . . . . ?
Ni1 N2 C11 C10 -179.2(6) . . . . ?
C21 N2 C11 C1 -176.6(5) . . . . ?
Ni1 N2 C11 C1 2.9(6) . . . . ?
N2 C11 C10 C9 4.2(13) . . . . ?
C1 C11 C10 C9 -177.7(7) . . . . ?
N2 C11 C10 C12 -176.4(7) . . . . ?
C1 C11 C10 C12 1.6(7) . . . . ?
C9 C10 C12 C6 -0.7(10) . . . . ?
C11 C10 C12 C6 179.9(6) . . . . ?
C9 C10 C12 C2 177.8(6) . . . . ?
C11 C10 C12 C2 -1.6(8) . . . . ?
C26 C21 C22 C23 -6.5(10) . . . . ?
N2 C21 C22 C23 174.1(6) . . . . ?
C26 C21 C22 C40 175.1(6) . . . . ?
N2 C21 C22 C40 -4.3(10) . . . . ?
C21 C22 C23 C24 3.3(10) . . . . ?
C40 C22 C23 C24 -178.3(6) . . . . ?
C16 C15 C14 C13 -1.2(11) . . . . ?
C16 C15 C14 C19 176.4(8) . . . . ?
C22 C23 C24 C25 0.7(11) . . . . ?
C22 C23 C24 C53 -178.6(7) . . . . ?
C33 C28 C29 C30 -0.3(13) . . . . ?
C27 C28 C29 C30 178.8(8) . . . . ?
C4 C3 C2 C12 -0.1(11) . . . . ?
C4 C3 C2 C1 178.4(7) . . . . ?
C10 C12 C2 C3 179.8(6) . . . . ?
C6 C12 C2 C3 -1.6(10) . . . . ?
C10 C12 C2 C1 0.9(8) . . . . ?
C6 C12 C2 C1 179.5(6) . . . . ?
C10 C12 C6 C5 -178.9(7) . . . . ?
C2 C12 C6 C5 2.6(10) . . . . ?
C10 C12 C6 C7 0.2(10) . . . . ?
C2 C12 C6 C7 -178.2(6) . . . . ?
C8 C7 C6 C12 1.3(11) . . . . ?
C8 C7 C6 C5 -179.8(8) . . . . ?
C13 N1 C1 C2 0.1(11) . . . . ?
Ni1 N1 C1 C2 -179.2(6) . . . . ?
C13 N1 C1 C11 -179.1(5) . . . . ?
Ni1 N1 C1 C11 1.6(7) . . . . ?
C3 C2 C1 N1 2.2(14) . . . . ?
C12 C2 C1 N1 -179.1(7) . . . . ?
C3 C2 C1 C11 -178.5(8) . . . . ?
C12 C2 C1 C11 0.2(7) . . . . ?
N2 C11 C1 N1 -3.3(8) . . . . ?
C10 C11 C1 N1 178.3(6) . . . . ?
N2 C11 C1 C2 177.3(5) . . . . ?
C10 C11 C1 C2 -1.1(7) . . . . ?
C14 C15 C16 C17 1.0(13) . . . . ?
C23 C24 C25 C26 -1.6(11) . . . . ?
C53 C24 C25 C26 177.6(7) . . . . ?
C21 C26 C25 C24 -1.4(11) . . . . ?
C27 C26 C25 C24 179.2(7) . . . . ?
C48 C47 C40 C41 -7.9(9) . . . . ?
C52 C47 C40 C41 178.4(6) . . . . ?
C48 C47 C40 C22 -138.0(7) . . . . ?
C52 C47 C40 C22 48.3(9) . . . . ?
C23 C22 C40 C41 -93.5(8) . . . . ?
C21 C22 C40 C41 84.8(8) . . . . ?
C23 C22 C40 C47 37.3(9) . . . . ?
C21 C22 C40 C47 -144.3(6) . . . . ?
C13 C18 C17 C16 -0.6(12) . . . . ?
C20 C18 C17 C16 -178.6(8) . . . . ?
C15 C16 C17 C18 0.0(13) . . . . ?
C47 C40 C41 C46 99.0(7) . . . . ?
C22 C40 C41 C46 -130.5(6) . . . . ?
C47 C40 C41 C42 -80.4(8) . . . . ?
C22 C40 C41 C42 50.1(9) . . . . ?
C17 C18 C13 C14 0.4(11) . . . . ?
C20 C18 C13 C14 178.3(7) . . . . ?
C17 C18 C13 N1 -177.4(7) . . . . ?
C20 C18 C13 N1 0.6(11) . . . . ?
C15 C14 C13 C18 0.5(11) . . . . ?
C19 C14 C13 C18 -177.1(7) . . . . ?
C15 C14 C13 N1 178.3(6) . . . . ?
C19 C14 C13 N1 0.7(10) . . . . ?
C1 N1 C13 C18 88.0(8) . . . . ?
Ni1 N1 C13 C18 -92.9(8) . . . . ?
C1 N1 C13 C14 -89.8(8) . . . . ?
Ni1 N1 C13 C14 89.3(7) . . . . ?
C12 C6 C5 C4 -2.1(12) . . . . ?
C7 C6 C5 C4 179.0(8) . . . . ?
C46 C41 C42 C43 1.3(11) . . . . ?
C40 C41 C42 C43 -179.3(7) . . . . ?
C42 C41 C46 C45 -1.3(11) . . . . ?
C40 C41 C46 C45 179.3(7) . . . . ?
C33 C28 C27 C34 -101.4(7) . . . . ?
C29 C28 C27 C34 79.4(9) . . . . ?
C33 C28 C27 C26 129.7(7) . . . . ?
C29 C28 C27 C26 -49.5(9) . . . . ?
C21 C26 C27 C34 145.6(7) . . . . ?
C25 C26 C27 C34 -35.0(9) . . . . ?
C21 C26 C27 C28 -83.7(8) . . . . ?
C25 C26 C27 C28 95.7(8) . . . . ?
C50 C49 C48 C47 0.4(13) . . . . ?
C52 C47 C48 C49 0.0(12) . . . . ?
C40 C47 C48 C49 -173.9(7) . . . . ?
C41 C42 C43 C44 -0.7(12) . . . . ?
C6 C7 C8 C9 -2.3(13) . . . . ?
C28 C27 C34 C39 -19.5(10) . . . . ?
C26 C27 C34 C39 109.1(8) . . . . ?
C28 C27 C34 C35 158.3(7) . . . . ?
C26 C27 C34 C35 -73.1(8) . . . . ?
C6 C5 C4 C3 0.4(13) . . . . ?
C2 C3 C4 C5 0.7(12) . . . . ?
C59 C54 C53 C24 -21.2(10) . . . . ?
C55 C54 C53 C24 158.3(7) . . . . ?
C59 C54 C53 C60 106.9(8) . . . . ?
C55 C54 C53 C60 -73.6(9) . . . . ?
C25 C24 C53 C54 -90.4(8) . . . . ?
C23 C24 C53 C54 88.8(8) . . . . ?
C25 C24 C53 C60 140.4(7) . . . . ?
C23 C24 C53 C60 -40.4(9) . . . . ?
C35 C34 C39 C38 0.3(12) . . . . ?
C27 C34 C39 C38 178.1(7) . . . . ?
C12 C10 C9 C8 -0.3(10) . . . . ?
C11 C10 C9 C8 179.0(7) . . . . ?
C7 C8 C9 C10 1.8(12) . . . . ?
C55 C54 C59 C58 1.0(12) . . . . ?
C53 C54 C59 C58 -179.4(8) . . . . ?
C57 C58 C59 C54 -0.5(14) . . . . ?
C29 C28 C33 C32 1.3(12) . . . . ?
C27 C28 C33 C32 -177.9(7) . . . . ?
C41 C46 C45 C44 0.6(12) . . . . ?
C37 C36 C35 C34 1.0(13) . . . . ?
C39 C34 C35 C36 -0.5(12) . . . . ?
C27 C34 C35 C36 -178.4(7) . . . . ?
C35 C36 C37 C38 -1.3(13) . . . . ?
C36 C37 C38 C39 1.1(13) . . . . ?
C34 C39 C38 C37 -0.6(13) . . . . ?
C64 C65 C60 C61 0.0(12) . . . . ?
C64 C65 C60 C53 177.8(8) . . . . ?
C54 C53 C60 C65 6.6(10) . . . . ?
C24 C53 C60 C65 136.2(7) . . . . ?
C54 C53 C60 C61 -175.6(6) . . . . ?
C24 C53 C60 C61 -46.0(9) . . . . ?
C50 C51 C52 C47 1.9(13) . . . . ?
C48 C47 C52 C51 -1.2(12) . . . . ?
C40 C47 C52 C51 172.9(7) . . . . ?
C48 C49 C50 C51 0.3(13) . . . . ?
C52 C51 C50 C49 -1.5(13) . . . . ?
C59 C58 C57 C56 -0.1(16) . . . . ?
C42 C43 C44 C45 0.0(12) . . . . ?
C46 C45 C44 C43 0.0(13) . . . . ?
C58 C57 C56 C55 0.0(17) . . . . ?
C65 C60 C61 C62 -2.0(11) . . . . ?
C53 C60 C61 C62 -180.0(7) . . . . ?
C63 C62 C61 C60 3.1(13) . . . . ?
C61 C62 C63 C64 -2.2(14) . . . . ?
C57 C56 C55 C54 0.6(15) . . . . ?
C59 C54 C55 C56 -1.1(13) . . . . ?
C53 C54 C55 C56 179.3(8) . . . . ?
C30 C31 C32 C33 -0.3(14) . . . . ?
C28 C33 C32 C31 -1.0(13) . . . . ?
C32 C31 C30 C29 1.3(15) . . . . ?
C28 C29 C30 C31 -1.0(14) . . . . ?
C62 C63 C64 C65 0.2(15) . . . . ?
C60 C65 C64 C63 0.9(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.916
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.257
####################################################################### 
# 
# 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_Ni3
_database_code_depnum_ccdc_archive 'CCDC 1537070'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H58 Br2 N2 Ni'
_chemical_formula_weight         1133.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   15.579(3)
_cell_length_b                   20.196(4)
_cell_length_c                   21.046(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.22(3)
_cell_angle_gamma                90.00
_cell_volume                     6604(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    446(2)
_cell_measurement_reflns_used    20476
_cell_measurement_theta_min      1.3107
_cell_measurement_theta_max      27.4552

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7163
_exptl_absorpt_correction_T_max  0.8587


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      446(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84415
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         27.41
_reflns_number_total             14955
_reflns_number_gt                10936
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14955
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0944
_refine_ls_wR_factor_ref         0.2632
_refine_ls_wR_factor_gt          0.2417
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.25666(4) 0.75074(3) 0.30008(3) 0.03448(17) Uani 1 1 d . . .
Br2 Br 0.21426(4) 0.65145(3) 0.25038(3) 0.05058(18) Uani 1 1 d . . .
Br1 Br 0.22507(4) 0.85382(3) 0.25248(2) 0.05267(18) Uani 1 1 d . . .
N2 N 0.2350(2) 0.75186(15) 0.39454(18) 0.0307(8) Uani 1 1 d . . .
N1 N 0.3817(2) 0.74944(16) 0.33482(18) 0.0314(8) Uani 1 1 d . . .
C11 C 0.3069(3) 0.75087(19) 0.4301(2) 0.0308(9) Uani 1 1 d . . .
C26 C 0.1132(3) 0.6921(2) 0.4360(2) 0.0364(10) Uani 1 1 d . . .
C30 C 0.1154(3) 0.8145(2) 0.4361(2) 0.0368(10) Uani 1 1 d . . .
C18 C 0.4953(3) 0.6868(2) 0.2855(2) 0.0401(11) Uani 1 1 d . . .
C45 C 0.2224(3) 0.6034(2) 0.4697(2) 0.0378(10) Uani 1 1 d . . .
C56 C 0.0757(4) 0.5160(3) 0.4317(3) 0.0559(14) Uani 1 1 d . . .
H56 H 0.1096 0.5078 0.4691 0.067 Uiso 1 1 calc R . .
C13 C 0.4598(3) 0.7480(2) 0.3016(2) 0.0356(10) Uani 1 1 d . . .
C10 C 0.3308(3) 0.7499(2) 0.4986(2) 0.0345(10) Uani 1 1 d . . .
C25 C 0.1535(3) 0.7531(2) 0.4232(2) 0.0339(10) Uani 1 1 d . . .
C32 C 0.2296(3) 0.8983(2) 0.4708(2) 0.0412(11) Uani 1 1 d . . .
C9 C 0.2868(3) 0.7511(2) 0.5531(2) 0.0360(10) Uani 1 1 d . . .
H9 H 0.2270 0.7527 0.5505 0.043 Uiso 1 1 calc R . .
C14 C 0.4993(3) 0.8087(2) 0.2878(2) 0.0392(10) Uani 1 1 d . . .
C29 C 0.0365(3) 0.8139(2) 0.4634(2) 0.0425(11) Uani 1 1 d . . .
H29 H 0.0101 0.8539 0.4720 0.051 Uiso 1 1 calc R . .
C50 C 0.3042(3) 0.5856(2) 0.4516(3) 0.0451(11) Uani 1 1 d . . .
H50 H 0.3159 0.5867 0.4089 0.054 Uiso 1 1 calc R . .
C12 C 0.4228(3) 0.7458(2) 0.5045(2) 0.0360(10) Uani 1 1 d . . .
C33 C 0.2128(3) 0.9031(3) 0.5345(3) 0.0509(13) Uani 1 1 d . . .
H33 H 0.1572 0.8945 0.5458 0.061 Uiso 1 1 calc R . .
C44 C 0.1536(3) 0.6264(2) 0.4185(2) 0.0340(9) Uani 1 1 d . . .
H44 H 0.1840 0.6351 0.3802 0.041 Uiso 1 1 calc R . .
C31 C 0.1596(3) 0.8796(2) 0.4198(2) 0.0380(10) Uani 1 1 d . . .
H31 H 0.1895 0.8703 0.3815 0.046 Uiso 1 1 calc R . .
C22 C 0.4514(3) 0.6211(3) 0.2976(2) 0.0469(12) Uani 1 1 d . . .
H22 H 0.3959 0.6309 0.3145 0.056 Uiso 1 1 calc R . .
C8 C 0.3343(4) 0.7499(2) 0.6130(3) 0.0466(12) Uani 1 1 d . . .
H8 H 0.3050 0.7520 0.6498 0.056 Uiso 1 1 calc R . .
C36 C 0.3767(4) 0.9278(3) 0.5018(3) 0.0625(16) Uani 1 1 d . . .
H36 H 0.4324 0.9356 0.4906 0.075 Uiso 1 1 calc R . .
C20 C 0.4465(4) 0.9164(3) 0.2406(3) 0.0665(17) Uani 1 1 d . . .
H20A H 0.5013 0.9291 0.2263 0.100 Uiso 1 1 calc R . .
H20B H 0.4137 0.9553 0.2486 0.100 Uiso 1 1 calc R . .
H20C H 0.4159 0.8902 0.2083 0.100 Uiso 1 1 calc R . .
C17 C 0.5735(3) 0.6873(3) 0.2564(2) 0.0483(13) Uani 1 1 d . . .
H17 H 0.5981 0.6475 0.2449 0.058 Uiso 1 1 calc R . .
C15 C 0.5780(3) 0.8055(3) 0.2593(2) 0.0493(13) Uani 1 1 d . . .
H15 H 0.6060 0.8447 0.2500 0.059 Uiso 1 1 calc R . .
C46 C 0.2062(3) 0.6014(2) 0.5348(2) 0.0408(11) Uani 1 1 d . . .
H46 H 0.1529 0.6142 0.5478 0.049 Uiso 1 1 calc R . .
C27 C 0.0345(3) 0.6951(3) 0.4640(2) 0.0425(11) Uani 1 1 d . . .
H27 H 0.0069 0.6558 0.4733 0.051 Uiso 1 1 calc R . .
C21 C 0.5143(4) 0.9131(3) 0.3544(3) 0.0698(18) Uani 1 1 d . . .
H21A H 0.5255 0.8846 0.3906 0.105 Uiso 1 1 calc R . .
H21B H 0.4833 0.9515 0.3669 0.105 Uiso 1 1 calc R . .
H21C H 0.5679 0.9266 0.3386 0.105 Uiso 1 1 calc R . .
C39 C 0.0459(5) 0.9296(4) 0.3451(3) 0.081(2) Uani 1 1 d . . .
H39 H 0.0481 0.8907 0.3216 0.097 Uiso 1 1 calc R . .
C19 C 0.4604(3) 0.8757(3) 0.3019(3) 0.0493(12) Uani 1 1 d . . .
H19 H 0.4036 0.8676 0.3176 0.059 Uiso 1 1 calc R . .
C28 C -0.0037(3) 0.7548(2) 0.4782(3) 0.0451(12) Uani 1 1 d . . .
C1 C 0.3886(3) 0.74820(19) 0.3958(2) 0.0308(9) Uani 1 1 d . . .
C16 C 0.6142(3) 0.7464(3) 0.2448(3) 0.0526(15) Uani 1 1 d . . .
H16 H 0.6670 0.7459 0.2268 0.063 Uiso 1 1 calc R . .
C47 C 0.2713(4) 0.5798(3) 0.5796(2) 0.0499(13) Uani 1 1 d . . .
H47 H 0.2605 0.5763 0.6223 0.060 Uiso 1 1 calc R . .
C6 C 0.4704(3) 0.7435(2) 0.5633(2) 0.0436(12) Uani 1 1 d . . .
C51 C 0.0863(3) 0.5741(2) 0.3996(2) 0.0420(11) Uani 1 1 d . . .
C35 C 0.3572(4) 0.9325(3) 0.5651(3) 0.0610(15) Uani 1 1 d . . .
H35 H 0.4000 0.9441 0.5963 0.073 Uiso 1 1 calc R . .
C2 C 0.4609(3) 0.7450(2) 0.4451(2) 0.0370(10) Uani 1 1 d . . .
C38 C 0.0962(3) 0.9358(3) 0.4013(3) 0.0461(12) Uani 1 1 d . . .
C42 C 0.0333(5) 1.0434(3) 0.4118(4) 0.080(2) Uani 1 1 d . . .
H42 H 0.0299 1.0821 0.4354 0.096 Uiso 1 1 calc R . .
C37 C 0.3121(3) 0.9112(2) 0.4556(3) 0.0460(12) Uani 1 1 d . . .
H37 H 0.3251 0.9088 0.4132 0.055 Uiso 1 1 calc R . .
C5 C 0.5613(4) 0.7397(3) 0.5609(3) 0.0661(18) Uani 1 1 d . . .
H5 H 0.5961 0.7384 0.5988 0.079 Uiso 1 1 calc R . .
C4 C 0.5986(4) 0.7377(4) 0.5037(3) 0.074(2) Uani 1 1 d . . .
H4 H 0.6581 0.7341 0.5039 0.089 Uiso 1 1 calc R . .
C41 C -0.0163(5) 1.0377(4) 0.3578(4) 0.091(2) Uani 1 1 d . . .
H41 H -0.0548 1.0710 0.3447 0.109 Uiso 1 1 calc R . .
C34 C 0.2748(4) 0.9202(3) 0.5819(3) 0.0609(15) Uani 1 1 d . . .
H34 H 0.2614 0.9232 0.6241 0.073 Uiso 1 1 calc R . .
C7 C 0.4230(4) 0.7457(2) 0.6184(2) 0.0469(12) Uani 1 1 d . . .
H7 H 0.4521 0.7443 0.6586 0.056 Uiso 1 1 calc R . .
C3 C 0.5489(3) 0.7412(3) 0.4442(3) 0.0503(14) Uani 1 1 d . . .
H3 H 0.5752 0.7408 0.4060 0.060 Uiso 1 1 calc R . .
C52 C 0.0310(5) 0.5869(4) 0.3462(3) 0.084(2) Uani 1 1 d . . .
H52 H 0.0348 0.6268 0.3245 0.101 Uiso 1 1 calc R . .
C23 C 0.4335(4) 0.5817(3) 0.2353(3) 0.0641(16) Uani 1 1 d . . .
H23A H 0.4026 0.6091 0.2041 0.096 Uiso 1 1 calc R . .
H23B H 0.3998 0.5432 0.2434 0.096 Uiso 1 1 calc R . .
H23C H 0.4871 0.5682 0.2195 0.096 Uiso 1 1 calc R . .
C49 C 0.3672(3) 0.5664(3) 0.4974(3) 0.0528(13) Uani 1 1 d . . .
H49 H 0.4214 0.5550 0.4850 0.063 Uiso 1 1 calc R . .
C57 C -0.0896(3) 0.7583(3) 0.5109(3) 0.0515(14) Uani 1 1 d . . .
H57 H -0.1144 0.8019 0.5006 0.062 Uiso 1 1 calc R . .
C53 C -0.0308(5) 0.5393(5) 0.3249(4) 0.107(3) Uani 1 1 d . . .
H53 H -0.0668 0.5477 0.2886 0.129 Uiso 1 1 calc R . .
C40 C -0.0094(5) 0.9818(4) 0.3222(4) 0.095(3) Uani 1 1 d . . .
H40 H -0.0408 0.9779 0.2830 0.114 Uiso 1 1 calc R . .
C58 C -0.0773(4) 0.7547(3) 0.5834(3) 0.0549(15) Uani 1 1 d . . .
C43 C 0.0909(4) 0.9934(3) 0.4350(3) 0.0566(14) Uani 1 1 d . . .
H43 H 0.1249 0.9995 0.4728 0.068 Uiso 1 1 calc R . .
C61 C -0.0616(7) 0.7511(4) 0.7183(5) 0.106(3) Uani 1 1 d . . .
H61 H -0.0564 0.7469 0.7624 0.127 Uiso 1 1 calc R . .
C55 C 0.0149(5) 0.4686(4) 0.4094(4) 0.078(2) Uani 1 1 d . . .
H55 H 0.0114 0.4285 0.4308 0.094 Uiso 1 1 calc R . .
C24 C 0.5046(4) 0.5794(3) 0.3478(3) 0.0612(15) Uani 1 1 d . . .
H24A H 0.5581 0.5668 0.3313 0.092 Uiso 1 1 calc R . .
H24B H 0.4728 0.5404 0.3574 0.092 Uiso 1 1 calc R . .
H24C H 0.5159 0.6051 0.3859 0.092 Uiso 1 1 calc R . .
C59 C -0.1422(6) 0.7761(6) 0.6198(5) 0.128(4) Uani 1 1 d . . .
H59 H -0.1930 0.7920 0.5994 0.153 Uiso 1 1 calc R . .
C54 C -0.0386(5) 0.4806(4) 0.3570(3) 0.087(2) Uani 1 1 d . . .
H54 H -0.0800 0.4497 0.3430 0.105 Uiso 1 1 calc R . .
C48 C 0.3518(4) 0.5638(3) 0.5602(3) 0.0586(15) Uani 1 1 d . . .
H48 H 0.3956 0.5511 0.5903 0.070 Uiso 1 1 calc R . .
C60 C -0.1335(8) 0.7745(7) 0.6881(5) 0.152(5) Uani 1 1 d . . .
H60 H -0.1781 0.7897 0.7113 0.182 Uiso 1 1 calc R . .
C62 C 0.0019(6) 0.7343(5) 0.6836(4) 0.117(4) Uani 1 1 d . . .
H62 H 0.0536 0.7208 0.7045 0.140 Uiso 1 1 calc R . .
C69 C -0.1723(4) 0.6517(3) 0.5130(4) 0.076(2) Uani 1 1 d . . .
H69 H -0.1508 0.6442 0.5548 0.091 Uiso 1 1 calc R . .
C63 C -0.0042(5) 0.7354(4) 0.6174(3) 0.087(2) Uani 1 1 d . . .
H63 H 0.0431 0.7226 0.5959 0.105 Uiso 1 1 calc R . .
C64 C -0.1497(4) 0.7095(3) 0.4821(3) 0.0670(17) Uani 1 1 d . . .
C65 C -0.1844(5) 0.7238(5) 0.4192(4) 0.098(3) Uani 1 1 d . . .
H65 H -0.1739 0.7635 0.3989 0.118 Uiso 1 1 calc R . .
C68 C -0.2276(5) 0.6038(4) 0.4818(4) 0.093(2) Uani 1 1 d . . .
H68 H -0.2421 0.5656 0.5033 0.111 Uiso 1 1 calc R . .
C67 C -0.2593(5) 0.6135(5) 0.4205(5) 0.104(3) Uani 1 1 d . . .
H67 H -0.2950 0.5820 0.4000 0.125 Uiso 1 1 calc R . .
C66 C -0.2379(6) 0.6715(5) 0.3885(5) 0.106(3) Uani 1 1 d . . .
H66 H -0.2584 0.6769 0.3462 0.127 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.029(4) . ?
Ni1 N2 2.041(4) . ?
Ni1 Br2 2.3346(8) . ?
Ni1 Br1 2.3466(9) . ?
N2 C11 1.301(6) . ?
N2 C25 1.446(5) . ?
N1 C1 1.280(6) . ?
N1 C13 1.449(6) . ?
C11 C10 1.463(6) . ?
C11 C1 1.509(6) . ?
C26 C27 1.400(6) . ?
C26 C25 1.418(6) . ?
C26 C44 1.526(6) . ?
C30 C29 1.395(6) . ?
C30 C25 1.409(6) . ?
C30 C31 1.535(6) . ?
C18 C17 1.402(6) . ?
C18 C13 1.405(6) . ?
C18 C22 1.521(7) . ?
C45 C50 1.404(6) . ?
C45 C46 1.412(7) . ?
C45 C44 1.535(6) . ?
C56 C51 1.370(7) . ?
C56 C55 1.402(8) . ?
C56 H56 0.9300 . ?
C13 C14 1.410(6) . ?
C10 C9 1.378(6) . ?
C10 C12 1.432(7) . ?
C32 C37 1.373(7) . ?
C32 C33 1.389(7) . ?
C32 C31 1.520(7) . ?
C9 C8 1.415(7) . ?
C9 H9 0.9300 . ?
C14 C15 1.406(6) . ?
C14 C19 1.522(7) . ?
C29 C28 1.393(7) . ?
C29 H29 0.9300 . ?
C50 C49 1.379(7) . ?
C50 H50 0.9300 . ?
C12 C6 1.396(7) . ?
C12 C2 1.422(6) . ?
C33 C34 1.379(8) . ?
C33 H33 0.9300 . ?
C44 C51 1.520(6) . ?
C44 H44 0.9800 . ?
C31 C38 1.536(7) . ?
C31 H31 0.9800 . ?
C22 C23 1.541(7) . ?
C22 C24 1.544(7) . ?
C22 H22 0.9800 . ?
C8 C7 1.380(8) . ?
C8 H8 0.9300 . ?
C36 C37 1.388(8) . ?
C36 C35 1.391(8) . ?
C36 H36 0.9300 . ?
C20 C19 1.532(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 C16 1.383(8) . ?
C17 H17 0.9300 . ?
C15 C16 1.365(7) . ?
C15 H15 0.9300 . ?
C46 C47 1.403(7) . ?
C46 H46 0.9300 . ?
C27 C28 1.387(7) . ?
C27 H27 0.9300 . ?
C21 C19 1.537(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C39 C38 1.375(8) . ?
C39 C40 1.424(9) . ?
C39 H39 0.9300 . ?
C19 H19 0.9800 . ?
C28 C57 1.550(7) . ?
C1 C2 1.476(6) . ?
C16 H16 0.9300 . ?
C47 C48 1.385(8) . ?
C47 H47 0.9300 . ?
C6 C7 1.422(7) . ?
C6 C5 1.423(8) . ?
C51 C52 1.389(8) . ?
C35 C34 1.379(9) . ?
C35 H35 0.9300 . ?
C2 C3 1.374(7) . ?
C38 C43 1.368(7) . ?
C42 C41 1.332(10) . ?
C42 C43 1.414(8) . ?
C42 H42 0.9300 . ?
C37 H37 0.9300 . ?
C5 C4 1.375(9) . ?
C5 H5 0.9300 . ?
C4 C3 1.425(8) . ?
C4 H4 0.9300 . ?
C41 C40 1.363(11) . ?
C41 H41 0.9300 . ?
C34 H34 0.9300 . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C52 C53 1.410(9) . ?
C52 H52 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C49 C48 1.363(8) . ?
C49 H49 0.9300 . ?
C57 C64 1.460(8) . ?
C57 C58 1.525(9) . ?
C57 H57 0.9800 . ?
C53 C54 1.374(11) . ?
C53 H53 0.9300 . ?
C40 H40 0.9300 . ?
C58 C63 1.358(10) . ?
C58 C59 1.382(10) . ?
C43 H43 0.9300 . ?
C61 C62 1.316(12) . ?
C61 C60 1.334(15) . ?
C61 H61 0.9300 . ?
C55 C54 1.355(10) . ?
C55 H55 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C59 C60 1.433(14) . ?
C59 H59 0.9300 . ?
C54 H54 0.9300 . ?
C48 H48 0.9300 . ?
C60 H60 0.9300 . ?
C62 C63 1.389(11) . ?
C62 H62 0.9300 . ?
C69 C64 1.395(9) . ?
C69 C68 1.424(9) . ?
C69 H69 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.422(10) . ?
C65 C66 1.465(12) . ?
C65 H65 0.9300 . ?
C68 C67 1.361(11) . ?
C68 H68 0.9300 . ?
C67 C66 1.403(12) . ?
C67 H67 0.9300 . ?
C66 H66 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 82.65(15) . . ?
N1 Ni1 Br2 112.50(9) . . ?
N2 Ni1 Br2 112.61(9) . . ?
N1 Ni1 Br1 109.32(10) . . ?
N2 Ni1 Br1 111.19(9) . . ?
Br2 Ni1 Br1 121.82(4) . . ?
C11 N2 C25 120.4(4) . . ?
C11 N2 Ni1 111.3(3) . . ?
C25 N2 Ni1 128.3(3) . . ?
C1 N1 C13 118.1(4) . . ?
C1 N1 Ni1 111.7(3) . . ?
C13 N1 Ni1 130.1(3) . . ?
N2 C11 C10 135.4(4) . . ?
N2 C11 C1 116.6(4) . . ?
C10 C11 C1 108.0(4) . . ?
C27 C26 C25 117.1(4) . . ?
C27 C26 C44 121.9(4) . . ?
C25 C26 C44 120.9(4) . . ?
C29 C30 C25 118.0(4) . . ?
C29 C30 C31 121.5(4) . . ?
C25 C30 C31 120.5(4) . . ?
C17 C18 C13 117.9(5) . . ?
C17 C18 C22 119.7(4) . . ?
C13 C18 C22 122.5(4) . . ?
C50 C45 C46 119.1(5) . . ?
C50 C45 C44 119.3(4) . . ?
C46 C45 C44 121.6(4) . . ?
C51 C56 C55 121.5(6) . . ?
C51 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C18 C13 C14 122.0(4) . . ?
C18 C13 N1 119.6(4) . . ?
C14 C13 N1 118.4(4) . . ?
C9 C10 C12 119.0(4) . . ?
C9 C10 C11 135.6(4) . . ?
C12 C10 C11 105.4(4) . . ?
C30 C25 C26 121.9(4) . . ?
C30 C25 N2 119.5(4) . . ?
C26 C25 N2 118.6(4) . . ?
C37 C32 C33 117.3(5) . . ?
C37 C32 C31 121.2(4) . . ?
C33 C32 C31 121.5(4) . . ?
C10 C9 C8 118.7(5) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C15 C14 C13 117.1(5) . . ?
C15 C14 C19 119.7(4) . . ?
C13 C14 C19 123.2(4) . . ?
C28 C29 C30 121.5(4) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C49 C50 C45 119.8(5) . . ?
C49 C50 H50 120.1 . . ?
C45 C50 H50 120.1 . . ?
C6 C12 C2 123.3(5) . . ?
C6 C12 C10 122.8(4) . . ?
C2 C12 C10 113.9(4) . . ?
C34 C33 C32 122.9(5) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C51 C44 C26 112.3(4) . . ?
C51 C44 C45 114.0(4) . . ?
C26 C44 C45 111.9(4) . . ?
C51 C44 H44 106.0 . . ?
C26 C44 H44 106.0 . . ?
C45 C44 H44 106.0 . . ?
C32 C31 C30 111.5(4) . . ?
C32 C31 C38 114.2(4) . . ?
C30 C31 C38 113.5(4) . . ?
C32 C31 H31 105.6 . . ?
C30 C31 H31 105.6 . . ?
C38 C31 H31 105.6 . . ?
C18 C22 C23 111.3(5) . . ?
C18 C22 C24 111.4(4) . . ?
C23 C22 C24 110.7(5) . . ?
C18 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C7 C8 C9 122.1(5) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C37 C36 C35 119.3(6) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C16 C15 C14 121.5(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C47 C46 C45 119.3(5) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C28 C27 C26 122.1(4) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C38 C39 C40 121.0(7) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C14 C19 C20 110.3(4) . . ?
C14 C19 C21 111.9(5) . . ?
C20 C19 C21 112.3(5) . . ?
C14 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C27 C28 C29 119.3(4) . . ?
C27 C28 C57 122.2(4) . . ?
C29 C28 C57 118.5(4) . . ?
N1 C1 C2 135.2(4) . . ?
N1 C1 C11 117.8(4) . . ?
C2 C1 C11 107.0(4) . . ?
C15 C16 C17 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C48 C47 C46 120.1(5) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 120.0 . . ?
C12 C6 C7 116.6(5) . . ?
C12 C6 C5 115.9(5) . . ?
C7 C6 C5 127.5(5) . . ?
C56 C51 C52 117.9(5) . . ?
C56 C51 C44 124.9(5) . . ?
C52 C51 C44 117.2(5) . . ?
C34 C35 C36 120.4(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C3 C2 C12 119.6(5) . . ?
C3 C2 C1 134.7(5) . . ?
C12 C2 C1 105.7(4) . . ?
C43 C38 C39 118.2(5) . . ?
C43 C38 C31 123.9(5) . . ?
C39 C38 C31 117.8(5) . . ?
C41 C42 C43 123.1(7) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C32 C37 C36 121.7(5) . . ?
C32 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C4 C3 122.1(6) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C42 C41 C40 118.5(7) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C35 C34 C33 118.4(6) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C8 C7 C6 120.7(5) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C2 C3 C4 117.9(5) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C51 C52 C53 119.9(7) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
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 . . ?
C48 C49 C50 121.5(5) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C64 C57 C58 114.4(5) . . ?
C64 C57 C28 109.5(5) . . ?
C58 C57 C28 113.1(5) . . ?
C64 C57 H57 106.4 . . ?
C58 C57 H57 106.4 . . ?
C28 C57 H57 106.4 . . ?
C54 C53 C52 121.1(7) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C41 C40 C39 119.8(7) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C63 C58 C59 114.6(7) . . ?
C63 C58 C57 125.4(5) . . ?
C59 C58 C57 119.9(7) . . ?
C38 C43 C42 119.2(6) . . ?
C38 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C62 C61 C60 117.8(10) . . ?
C62 C61 H61 121.1 . . ?
C60 C61 H61 121.1 . . ?
C54 C55 C56 120.7(7) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
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 . . ?
C58 C59 C60 122.1(9) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C55 C54 C53 118.8(6) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C49 C48 C47 120.2(5) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C61 C60 C59 120.0(9) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C62 C63 123.7(9) . . ?
C61 C62 H62 118.2 . . ?
C63 C62 H62 118.2 . . ?
C64 C69 C68 121.2(7) . . ?
C64 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
C58 C63 C62 121.7(7) . . ?
C58 C63 H63 119.1 . . ?
C62 C63 H63 119.1 . . ?
C69 C64 C65 120.8(7) . . ?
C69 C64 C57 123.1(6) . . ?
C65 C64 C57 116.0(6) . . ?
C64 C65 C66 115.4(8) . . ?
C64 C65 H65 122.3 . . ?
C66 C65 H65 122.3 . . ?
C67 C68 C69 120.3(8) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C68 C67 C66 119.5(8) . . ?
C68 C67 H67 120.2 . . ?
C66 C67 H67 120.2 . . ?
C67 C66 C65 122.5(8) . . ?
C67 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?

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
N1 Ni1 N2 C11 -0.4(3) . . . . ?
Br2 Ni1 N2 C11 111.0(3) . . . . ?
Br1 Ni1 N2 C11 -108.3(3) . . . . ?
N1 Ni1 N2 C25 -180.0(3) . . . . ?
Br2 Ni1 N2 C25 -68.6(3) . . . . ?
Br1 Ni1 N2 C25 72.1(3) . . . . ?
N2 Ni1 N1 C1 1.6(3) . . . . ?
Br2 Ni1 N1 C1 -109.8(3) . . . . ?
Br1 Ni1 N1 C1 111.6(3) . . . . ?
N2 Ni1 N1 C13 179.9(3) . . . . ?
Br2 Ni1 N1 C13 68.4(3) . . . . ?
Br1 Ni1 N1 C13 -70.2(3) . . . . ?
C25 N2 C11 C10 0.8(7) . . . . ?
Ni1 N2 C11 C10 -178.8(4) . . . . ?
C25 N2 C11 C1 178.8(3) . . . . ?
Ni1 N2 C11 C1 -0.8(4) . . . . ?
C17 C18 C13 C14 1.8(7) . . . . ?
C22 C18 C13 C14 -177.4(4) . . . . ?
C17 C18 C13 N1 -176.6(4) . . . . ?
C22 C18 C13 N1 4.3(7) . . . . ?
C1 N1 C13 C18 89.0(5) . . . . ?
Ni1 N1 C13 C18 -89.1(5) . . . . ?
C1 N1 C13 C14 -89.4(5) . . . . ?
Ni1 N1 C13 C14 92.5(5) . . . . ?
N2 C11 C10 C9 -1.7(8) . . . . ?
C1 C11 C10 C9 -179.8(5) . . . . ?
N2 C11 C10 C12 177.2(4) . . . . ?
C1 C11 C10 C12 -0.9(4) . . . . ?
C29 C30 C25 C26 1.3(7) . . . . ?
C31 C30 C25 C26 -178.2(4) . . . . ?
C29 C30 C25 N2 179.6(4) . . . . ?
C31 C30 C25 N2 0.1(7) . . . . ?
C27 C26 C25 C30 -1.9(7) . . . . ?
C44 C26 C25 C30 176.8(4) . . . . ?
C27 C26 C25 N2 179.8(4) . . . . ?
C44 C26 C25 N2 -1.5(6) . . . . ?
C11 N2 C25 C30 90.9(5) . . . . ?
Ni1 N2 C25 C30 -89.5(5) . . . . ?
C11 N2 C25 C26 -90.8(5) . . . . ?
Ni1 N2 C25 C26 88.8(5) . . . . ?
C12 C10 C9 C8 1.6(6) . . . . ?
C11 C10 C9 C8 -179.6(4) . . . . ?
C18 C13 C14 C15 -2.4(7) . . . . ?
N1 C13 C14 C15 176.0(4) . . . . ?
C18 C13 C14 C19 177.1(4) . . . . ?
N1 C13 C14 C19 -4.6(7) . . . . ?
C25 C30 C29 C28 0.5(7) . . . . ?
C31 C30 C29 C28 180.0(5) . . . . ?
C46 C45 C50 C49 0.1(7) . . . . ?
C44 C45 C50 C49 178.4(5) . . . . ?
C9 C10 C12 C6 -0.7(6) . . . . ?
C11 C10 C12 C6 -179.8(4) . . . . ?
C9 C10 C12 C2 -179.9(4) . . . . ?
C11 C10 C12 C2 1.0(5) . . . . ?
C37 C32 C33 C34 0.1(8) . . . . ?
C31 C32 C33 C34 -179.8(5) . . . . ?
C27 C26 C44 C51 31.6(6) . . . . ?
C25 C26 C44 C51 -147.0(4) . . . . ?
C27 C26 C44 C45 -98.0(5) . . . . ?
C25 C26 C44 C45 83.4(5) . . . . ?
C50 C45 C44 C51 102.7(5) . . . . ?
C46 C45 C44 C51 -79.0(5) . . . . ?
C50 C45 C44 C26 -128.6(4) . . . . ?
C46 C45 C44 C26 49.7(5) . . . . ?
C37 C32 C31 C30 126.0(5) . . . . ?
C33 C32 C31 C30 -54.0(6) . . . . ?
C37 C32 C31 C38 -103.6(5) . . . . ?
C33 C32 C31 C38 76.3(6) . . . . ?
C29 C30 C31 C32 99.3(5) . . . . ?
C25 C30 C31 C32 -81.2(5) . . . . ?
C29 C30 C31 C38 -31.4(6) . . . . ?
C25 C30 C31 C38 148.1(4) . . . . ?
C17 C18 C22 C23 -57.3(6) . . . . ?
C13 C18 C22 C23 121.9(5) . . . . ?
C17 C18 C22 C24 66.9(6) . . . . ?
C13 C18 C22 C24 -114.0(5) . . . . ?
C10 C9 C8 C7 -1.8(7) . . . . ?
C13 C18 C17 C16 0.6(7) . . . . ?
C22 C18 C17 C16 179.7(5) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C19 C14 C15 C16 -178.8(5) . . . . ?
C50 C45 C46 C47 -1.8(7) . . . . ?
C44 C45 C46 C47 179.9(4) . . . . ?
C25 C26 C27 C28 0.7(7) . . . . ?
C44 C26 C27 C28 -178.0(5) . . . . ?
C15 C14 C19 C20 57.7(6) . . . . ?
C13 C14 C19 C20 -121.7(5) . . . . ?
C15 C14 C19 C21 -67.9(6) . . . . ?
C13 C14 C19 C21 112.6(5) . . . . ?
C26 C27 C28 C29 1.1(8) . . . . ?
C26 C27 C28 C57 -178.3(5) . . . . ?
C30 C29 C28 C27 -1.7(8) . . . . ?
C30 C29 C28 C57 177.7(5) . . . . ?
C13 N1 C1 C2 -0.5(7) . . . . ?
Ni1 N1 C1 C2 177.9(4) . . . . ?
C13 N1 C1 C11 179.0(3) . . . . ?
Ni1 N1 C1 C11 -2.6(4) . . . . ?
N2 C11 C1 N1 2.4(5) . . . . ?
C10 C11 C1 N1 -179.1(3) . . . . ?
N2 C11 C1 C2 -178.0(3) . . . . ?
C10 C11 C1 C2 0.6(4) . . . . ?
C14 C15 C16 C17 1.5(9) . . . . ?
C18 C17 C16 C15 -2.2(8) . . . . ?
C45 C46 C47 C48 3.0(8) . . . . ?
C2 C12 C6 C7 179.1(4) . . . . ?
C10 C12 C6 C7 -0.1(7) . . . . ?
C2 C12 C6 C5 -0.6(7) . . . . ?
C10 C12 C6 C5 -179.8(5) . . . . ?
C55 C56 C51 C52 4.0(9) . . . . ?
C55 C56 C51 C44 -176.7(6) . . . . ?
C26 C44 C51 C56 -116.9(6) . . . . ?
C45 C44 C51 C56 11.7(7) . . . . ?
C26 C44 C51 C52 62.4(7) . . . . ?
C45 C44 C51 C52 -169.0(5) . . . . ?
C37 C36 C35 C34 0.7(9) . . . . ?
C6 C12 C2 C3 0.7(7) . . . . ?
C10 C12 C2 C3 179.9(4) . . . . ?
C6 C12 C2 C1 -179.9(4) . . . . ?
C10 C12 C2 C1 -0.6(5) . . . . ?
N1 C1 C2 C3 -1.1(9) . . . . ?
C11 C1 C2 C3 179.3(5) . . . . ?
N1 C1 C2 C12 179.6(4) . . . . ?
C11 C1 C2 C12 0.0(4) . . . . ?
C40 C39 C38 C43 0.6(11) . . . . ?
C40 C39 C38 C31 -175.1(7) . . . . ?
C32 C31 C38 C43 -12.4(7) . . . . ?
C30 C31 C38 C43 117.0(6) . . . . ?
C32 C31 C38 C39 163.0(6) . . . . ?
C30 C31 C38 C39 -67.6(7) . . . . ?
C33 C32 C37 C36 0.7(8) . . . . ?
C31 C32 C37 C36 -179.4(5) . . . . ?
C35 C36 C37 C32 -1.1(9) . . . . ?
C12 C6 C5 C4 -0.5(9) . . . . ?
C7 C6 C5 C4 179.8(6) . . . . ?
C6 C5 C4 C3 1.6(11) . . . . ?
C43 C42 C41 C40 -2.0(13) . . . . ?
C36 C35 C34 C33 0.0(9) . . . . ?
C32 C33 C34 C35 -0.4(9) . . . . ?
C9 C8 C7 C6 1.0(7) . . . . ?
C12 C6 C7 C8 -0.1(7) . . . . ?
C5 C6 C7 C8 179.5(5) . . . . ?
C12 C2 C3 C4 0.3(8) . . . . ?
C1 C2 C3 C4 -178.9(5) . . . . ?
C5 C4 C3 C2 -1.5(10) . . . . ?
C56 C51 C52 C53 -2.9(11) . . . . ?
C44 C51 C52 C53 177.8(7) . . . . ?
C45 C50 C49 C48 0.5(9) . . . . ?
C27 C28 C57 C64 -43.2(8) . . . . ?
C29 C28 C57 C64 137.5(6) . . . . ?
C27 C28 C57 C58 85.7(6) . . . . ?
C29 C28 C57 C58 -93.6(6) . . . . ?
C51 C52 C53 C54 1.3(14) . . . . ?
C42 C41 C40 C39 3.9(14) . . . . ?
C38 C39 C40 C41 -3.3(14) . . . . ?
C64 C57 C58 C63 111.7(7) . . . . ?
C28 C57 C58 C63 -14.7(8) . . . . ?
C64 C57 C58 C59 -72.5(9) . . . . ?
C28 C57 C58 C59 161.1(7) . . . . ?
C39 C38 C43 C42 1.3(9) . . . . ?
C31 C38 C43 C42 176.7(5) . . . . ?
C41 C42 C43 C38 -0.7(11) . . . . ?
C51 C56 C55 C54 -3.6(11) . . . . ?
C63 C58 C59 C60 -3.1(15) . . . . ?
C57 C58 C59 C60 -179.3(10) . . . . ?
C56 C55 C54 C53 1.9(13) . . . . ?
C52 C53 C54 C55 -0.8(14) . . . . ?
C50 C49 C48 C47 0.7(9) . . . . ?
C46 C47 C48 C49 -2.5(9) . . . . ?
C62 C61 C60 C59 4.4(19) . . . . ?
C58 C59 C60 C61 -1(2) . . . . ?
C60 C61 C62 C63 -4.3(17) . . . . ?
C59 C58 C63 C62 3.3(12) . . . . ?
C57 C58 C63 C62 179.3(7) . . . . ?
C61 C62 C63 C58 0.3(15) . . . . ?
C68 C69 C64 C65 2.7(10) . . . . ?
C68 C69 C64 C57 -176.5(6) . . . . ?
C58 C57 C64 C69 -20.4(8) . . . . ?
C28 C57 C64 C69 107.8(7) . . . . ?
C58 C57 C64 C65 160.3(6) . . . . ?
C28 C57 C64 C65 -71.5(7) . . . . ?
C69 C64 C65 C66 -5.1(11) . . . . ?
C57 C64 C65 C66 174.2(6) . . . . ?
C64 C69 C68 C67 0.4(12) . . . . ?
C69 C68 C67 C66 -0.7(13) . . . . ?
C68 C67 C66 C65 -2.1(14) . . . . ?
C64 C65 C66 C67 4.9(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.093

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.279 0.081 0.587 432 101 ' '
2 0.279 0.419 0.088 432 103 ' '
3 0.721 0.581 0.912 432 101 ' '
4 0.721 0.919 0.412 432 103 ' '
_platon_squeeze_details          
;
;
