# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Ni2
_database_code_depnum_ccdc_archive 'CCDC 1422645'
_audit_update_record             
;
2015-09-05 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H45 Br2 Cl3 N2 Ni'
_chemical_formula_weight         1058.81

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0590(13)
_cell_length_b                   15.8340(14)
_cell_length_c                   26.7560(15)
_cell_angle_alpha                88.590(2)
_cell_angle_beta                 83.230(3)
_cell_angle_gamma                72.860(2)
_cell_volume                     4847.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    15265
_cell_measurement_theta_min      1.3486
_cell_measurement_theta_max      27.4840

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4927
_exptl_absorpt_correction_T_max  0.8439

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  Confocal
_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            66187
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         27.00
_reflns_number_total             21117
_reflns_number_gt                14119
_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)+(0.0394P)²+0.0020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21117
_refine_ls_number_parameters     1139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Br4 Br 0.52994(3) -0.00116(2) 0.145130(12) 0.04051(9) Uani 1 1 d . . .
Br3 Br 0.41736(3) 0.17026(2) 0.237020(12) 0.04043(9) Uani 1 1 d . . .
Br2 Br 0.45246(3) 0.04486(2) 0.347000(13) 0.04590(10) Uani 1 1 d . . .
Br1 Br 0.57835(3) -0.14514(2) 0.247410(13) 0.04597(10) Uani 1 1 d . . .
C56 C 0.2971(3) -0.0247(2) 0.09430(12) 0.0391(8) Uani 1 1 d . . .
C57 C 0.3021(3) -0.1135(2) 0.09817(12) 0.0393(8) Uani 1 1 d . . .
C58 C 0.3420(3) -0.1683(2) 0.05633(12) 0.0420(8) Uani 1 1 d . . .
H58 H 0.3457 -0.2277 0.0589 0.050 Uiso 1 1 calc R . .
C59 C 0.3764(3) -0.1351(2) 0.01063(13) 0.0405(8) Uani 1 1 d . . .
H59 H 0.4028 -0.1722 -0.0174 0.049 Uiso 1 1 calc R . .
C60 C 0.3713(3) -0.0453(2) 0.00662(13) 0.0445(9) Uani 1 1 d . . .
H60 H 0.3945 -0.0228 -0.0240 0.053 Uiso 1 1 calc R . .
C61 C 0.3316(3) 0.0091(2) 0.04861(12) 0.0404(8) Uani 1 1 d . . .
C62 C 0.2629(3) -0.1524(2) 0.14633(12) 0.0413(8) Uani 1 1 d . . .
H62A H 0.1990 -0.1753 0.1409 0.050 Uiso 1 1 calc R . .
H62B H 0.2335 -0.1059 0.1717 0.050 Uiso 1 1 calc R . .
C63 C 0.3595(3) -0.2263(2) 0.16621(12) 0.0447(9) Uani 1 1 d . . .
H63A H 0.4108 -0.2587 0.1384 0.067 Uiso 1 1 calc R . .
H63B H 0.3256 -0.2653 0.1864 0.067 Uiso 1 1 calc R . .
H63C H 0.4030 -0.2013 0.1864 0.067 Uiso 1 1 calc R . .
C64 C 0.3233(3) 0.1053(2) 0.04406(12) 0.0382(8) Uani 1 1 d . . .
H64A H 0.3921 0.1114 0.0233 0.046 Uiso 1 1 calc R . .
H64B H 0.3224 0.1292 0.0772 0.046 Uiso 1 1 calc R . .
C65 C 0.2154(3) 0.1582(2) 0.02126(12) 0.0452(9) Uani 1 1 d . . .
H65A H 0.2308 0.1548 -0.0148 0.068 Uiso 1 1 calc R . .
H65B H 0.1950 0.2188 0.0320 0.068 Uiso 1 1 calc R . .
H65C H 0.1519 0.1345 0.0320 0.068 Uiso 1 1 calc R . .
C66 C 0.1349(3) 0.0695(2) 0.14222(12) 0.0373(7) Uani 1 1 d . . .
C67 C 0.0811(3) 0.1354(2) 0.18209(12) 0.0410(8) Uani 1 1 d . . .
C68 C -0.0462(3) 0.1631(2) 0.18090(13) 0.0440(9) Uani 1 1 d . . .
C69 C -0.1468(3) 0.2192(2) 0.20857(13) 0.0450(9) Uani 1 1 d . . .
H69 H -0.1390 0.2548 0.2343 0.054 Uiso 1 1 calc R . .
C70 C -0.2567(3) 0.2215(2) 0.19752(12) 0.0420(9) Uani 1 1 d . . .
H70 H -0.3227 0.2577 0.2162 0.050 Uiso 1 1 calc R . .
C71 C -0.2689(3) 0.1697(2) 0.15860(12) 0.0425(8) Uani 1 1 d . . .
H71 H -0.3430 0.1723 0.1509 0.051 Uiso 1 1 calc R . .
C72 C -0.1702(3) 0.1137(2) 0.13093(13) 0.0423(8) Uani 1 1 d . . .
C73 C -0.0581(3) 0.1120(2) 0.14208(12) 0.0363(8) Uani 1 1 d . . .
C74 C 0.0397(3) 0.0576(2) 0.11515(13) 0.0394(8) Uani 1 1 d . . .
C75 C 0.0282(3) 0.0048(2) 0.07597(12) 0.0409(8) Uani 1 1 d . . .
H75 H 0.0944 -0.0317 0.0575 0.049 Uiso 1 1 calc R . .
C76 C -0.0815(3) 0.0070(2) 0.06477(12) 0.0424(8) Uani 1 1 d . . .
H76 H -0.0892 -0.0284 0.0390 0.051 Uiso 1 1 calc R . .
C77 C -0.1799(3) 0.0620(2) 0.09192(12) 0.0377(8) Uani 1 1 d . . .
H77 H -0.2535 0.0640 0.0838 0.045 Uiso 1 1 calc R . .
C78 C 0.0994(3) 0.2118(2) 0.25376(12) 0.0386(8) Uani 1 1 d . . .
C83 C 0.0503(3) 0.1778(2) 0.29637(12) 0.0367(7) Uani 1 1 d . . .
C82 C 0.0149(3) 0.2270(2) 0.34039(12) 0.0375(8) Uani 1 1 d . . .
H82 H -0.0162 0.2034 0.3689 0.045 Uiso 1 1 calc R . .
C81 C 0.0257(3) 0.3121(2) 0.34197(12) 0.0387(8) Uani 1 1 d . . .
C80 C 0.0732(3) 0.3466(2) 0.29931(12) 0.0398(8) Uani 1 1 d . . .
H80 H 0.0796 0.4037 0.3002 0.048 Uiso 1 1 calc R . .
C79 C 0.1108(3) 0.2972(2) 0.25584(12) 0.0414(9) Uani 1 1 d . . .
C97 C 0.0082(3) 0.3635(2) 0.39227(12) 0.0399(8) Uani 1 1 d . . .
H97 H -0.0306 0.4257 0.3854 0.048 Uiso 1 1 calc R . .
C104 C -0.0703(3) 0.3352(2) 0.43384(12) 0.0365(7) Uani 1 1 d . . .
C105 C -0.1880(3) 0.3835(2) 0.44179(12) 0.0417(8) Uani 1 1 d . . .
H105 H -0.2171 0.4323 0.4220 0.050 Uiso 1 1 calc R . .
C106 C -0.2622(3) 0.3588(2) 0.47941(12) 0.0440(9) Uani 1 1 d . . .
H106 H -0.3408 0.3911 0.4846 0.053 Uiso 1 1 calc R . .
C107 C -0.2194(3) 0.2860(2) 0.50920(13) 0.0428(8) Uani 1 1 d . . .
H107 H -0.2689 0.2698 0.5344 0.051 Uiso 1 1 calc R . .
C108 C -0.1020(3) 0.2376(2) 0.50099(12) 0.0433(9) Uani 1 1 d . . .
H108 H -0.0734 0.1884 0.5206 0.052 Uiso 1 1 calc R . .
C109 C -0.0272(3) 0.2621(2) 0.46370(12) 0.0392(8) Uani 1 1 d . . .
H109 H 0.0514 0.2298 0.4587 0.047 Uiso 1 1 calc R . .
C98 C 0.1277(3) 0.3602(2) 0.41128(12) 0.0407(8) Uani 1 1 d . . .
C103 C 0.2339(3) 0.3106(2) 0.38650(12) 0.0385(8) Uani 1 1 d . . .
H103 H 0.2354 0.2750 0.3592 0.046 Uiso 1 1 calc R . .
C102 C 0.3374(3) 0.3142(2) 0.40237(12) 0.0410(8) Uani 1 1 d . . .
H102 H 0.4085 0.2814 0.3855 0.049 Uiso 1 1 calc R . .
C101 C 0.3355(3) 0.3670(2) 0.44375(12) 0.0415(8) Uani 1 1 d . . .
H101 H 0.4050 0.3691 0.4548 0.050 Uiso 1 1 calc R . .
C100 C 0.2283(3) 0.4166(2) 0.46841(12) 0.0410(8) Uani 1 1 d . . .
H100 H 0.2262 0.4524 0.4958 0.049 Uiso 1 1 calc R . .
C99 C 0.1240(3) 0.4126(2) 0.45207(12) 0.0387(8) Uani 1 1 d . . .
H99 H 0.0525 0.4453 0.4687 0.046 Uiso 1 1 calc R . .
C84 C 0.1579(3) 0.3365(2) 0.20727(12) 0.0380(8) Uani 1 1 d . . .
H84 H 0.2244 0.2894 0.1915 0.046 Uiso 1 1 calc R . .
C91 C 0.2046(3) 0.4142(2) 0.21652(12) 0.0375(8) Uani 1 1 d . . .
C96 C 0.2859(3) 0.4037(2) 0.25065(12) 0.0396(8) Uani 1 1 d . . .
H96 H 0.3098 0.3507 0.2677 0.048 Uiso 1 1 calc R . .
C95 C 0.3315(3) 0.4724(2) 0.25933(12) 0.0398(8) Uani 1 1 d . . .
H95 H 0.3861 0.4651 0.2821 0.048 Uiso 1 1 calc R . .
C94 C 0.2959(3) 0.5516(2) 0.23417(12) 0.0400(8) Uani 1 1 d . . .
H94 H 0.3263 0.5976 0.2400 0.048 Uiso 1 1 calc R . .
C93 C 0.2144(3) 0.5618(2) 0.20015(12) 0.0414(8) Uani 1 1 d . . .
H93 H 0.1898 0.6148 0.1832 0.050 Uiso 1 1 calc R . .
C92 C 0.1699(3) 0.4935(2) 0.19140(12) 0.0377(8) Uani 1 1 d . . .
H92 H 0.1160 0.5007 0.1683 0.045 Uiso 1 1 calc R . .
C85 C 0.0643(3) 0.3578(2) 0.16988(12) 0.0411(8) Uani 1 1 d . . .
C90 C -0.0487(3) 0.4088(2) 0.18621(12) 0.0377(8) Uani 1 1 d . . .
H90 H -0.0680 0.4283 0.2195 0.045 Uiso 1 1 calc R . .
C89 C -0.1332(3) 0.4309(2) 0.15312(12) 0.0381(8) Uani 1 1 d . . .
H89 H -0.2086 0.4655 0.1641 0.046 Uiso 1 1 calc R . .
C88 C -0.1042(3) 0.4010(2) 0.10378(12) 0.0390(8) Uani 1 1 d . . .
H88 H -0.1607 0.4151 0.0816 0.047 Uiso 1 1 calc R . .
C87 C 0.0088(3) 0.3500(2) 0.08705(13) 0.0442(9) Uani 1 1 d . . .
H87 H 0.0279 0.3302 0.0538 0.053 Uiso 1 1 calc R . .
C86 C 0.0933(3) 0.3287(2) 0.12038(12) 0.0399(8) Uani 1 1 d . . .
H86 H 0.1691 0.2950 0.1093 0.048 Uiso 1 1 calc R . .
C1 C 0.6775(3) 0.0353(2) 0.41150(12) 0.0401(8) Uani 1 1 d . . .
C2 C 0.6607(3) 0.0010(2) 0.45937(12) 0.0377(8) Uani 1 1 d . . .
C3 C 0.6163(3) 0.0582(2) 0.50069(12) 0.0402(8) Uani 1 1 d . . .
H3 H 0.6048 0.0356 0.5327 0.048 Uiso 1 1 calc R . .
C4 C 0.5893(3) 0.1489(2) 0.49368(13) 0.0437(9) Uani 1 1 d . . .
H4 H 0.5605 0.1870 0.5212 0.052 Uiso 1 1 calc R . .
C5 C 0.6048(3) 0.1831(2) 0.44652(12) 0.0370(8) Uani 1 1 d . . .
H5 H 0.5853 0.2439 0.4422 0.044 Uiso 1 1 calc R . .
C6 C 0.6499(3) 0.1265(2) 0.40503(12) 0.0375(8) Uani 1 1 d . . .
C7 C 0.6975(3) -0.0963(2) 0.46752(12) 0.0399(8) Uani 1 1 d . . .
H7A H 0.7766 -0.1205 0.4513 0.048 Uiso 1 1 calc R . .
H7B H 0.6476 -0.1218 0.4508 0.048 Uiso 1 1 calc R . .
C8 C 0.6942(3) -0.1266(2) 0.52268(12) 0.0405(8) Uani 1 1 d . . .
H8A H 0.7173 -0.1900 0.5237 0.061 Uiso 1 1 calc R . .
H8B H 0.6163 -0.1035 0.5394 0.061 Uiso 1 1 calc R . .
H8C H 0.7469 -0.1051 0.5394 0.061 Uiso 1 1 calc R . .
C9 C 0.6648(3) 0.1612(2) 0.35274(12) 0.0409(8) Uani 1 1 d . . .
H9A H 0.5982 0.1606 0.3358 0.049 Uiso 1 1 calc R . .
H9B H 0.7340 0.1220 0.3342 0.049 Uiso 1 1 calc R . .
C10 C 0.6760(3) 0.2548(2) 0.35149(12) 0.0419(8) Uani 1 1 d . . .
H10A H 0.6873 0.2726 0.3172 0.063 Uiso 1 1 calc R . .
H10B H 0.7416 0.2561 0.3683 0.063 Uiso 1 1 calc R . .
H10C H 0.6060 0.2946 0.3683 0.063 Uiso 1 1 calc R . .
C11 C 0.8346(3) -0.0575(2) 0.36285(12) 0.0371(8) Uani 1 1 d . . .
C12 C 0.8875(3) -0.1256(2) 0.32085(12) 0.0397(8) Uani 1 1 d . . .
C13 C 1.0144(3) -0.1579(2) 0.32420(12) 0.0416(8) Uani 1 1 d . . .
C14 C 1.1112(3) -0.2180(2) 0.29853(12) 0.0411(8) Uani 1 1 d . . .
H14 H 1.1012 -0.2534 0.2732 0.049 Uiso 1 1 calc R . .
C15 C 1.2216(3) -0.2255(2) 0.31023(12) 0.0413(8) Uani 1 1 d . . .
H15 H 1.2859 -0.2659 0.2929 0.050 Uiso 1 1 calc R . .
C16 C 1.2374(3) -0.1720(2) 0.34849(12) 0.0416(8) Uani 1 1 d . . .
H16 H 1.3121 -0.1771 0.3564 0.050 Uiso 1 1 calc R . .
C17 C 1.1414(3) -0.1119(2) 0.37439(12) 0.0377(8) Uani 1 1 d . . .
C18 C 1.0292(3) -0.1049(2) 0.36206(12) 0.0383(8) Uani 1 1 d . . .
C19 C 0.9325(3) -0.0450(2) 0.38802(12) 0.0395(8) Uani 1 1 d . . .
C20 C 0.9475(3) 0.0083(2) 0.42592(12) 0.0420(8) Uani 1 1 d . . .
H20 H 0.8828 0.0485 0.4433 0.050 Uiso 1 1 calc R . .
C21 C 1.0585(3) 0.0013(2) 0.43767(13) 0.0429(8) Uani 1 1 d . . .
H21 H 1.0684 0.0369 0.4628 0.052 Uiso 1 1 calc R . .
C22 C 1.1556(3) -0.0592(2) 0.41183(12) 0.0412(8) Uani 1 1 d . . .
H22 H 1.2301 -0.0639 0.4199 0.049 Uiso 1 1 calc R . .
C23 C 0.8649(3) -0.1966(2) 0.24927(12) 0.0366(7) Uani 1 1 d . . .
C28 C 0.9199(3) -0.1656(2) 0.20743(12) 0.0389(8) Uani 1 1 d . . .
C27 C 0.9509(3) -0.2133(2) 0.16243(12) 0.0406(8) Uani 1 1 d . . .
H27 H 0.9824 -0.1898 0.1340 0.049 Uiso 1 1 calc R . .
C26 C 0.9346(3) -0.2960(2) 0.16020(12) 0.0379(8) Uani 1 1 d . . .
C25 C 0.8835(3) -0.3294(2) 0.20250(12) 0.0380(8) Uani 1 1 d . . .
H25 H 0.8723 -0.3849 0.2009 0.046 Uiso 1 1 calc R . .
C24 C 0.8492(3) -0.2806(2) 0.24697(12) 0.0384(8) Uani 1 1 d . . .
C42 C 0.9560(3) -0.3500(2) 0.10973(12) 0.0374(8) Uani 1 1 d . . .
H42 H 0.9817 -0.4128 0.1183 0.045 Uiso 1 1 calc R . .
C49 C 0.8404(3) -0.3336(2) 0.08588(12) 0.0389(8) Uani 1 1 d . . .
C54 C 0.8392(3) -0.3909(2) 0.04820(12) 0.0426(8) Uani 1 1 d . . .
H54 H 0.9060 -0.4370 0.0382 0.051 Uiso 1 1 calc R . .
C53 C 0.7387(3) -0.3802(2) 0.02503(12) 0.0388(8) Uani 1 1 d . . .
H53 H 0.7382 -0.4194 -0.0002 0.047 Uiso 1 1 calc R . .
C52 C 0.6399(3) -0.3118(2) 0.03946(12) 0.0459(9) Uani 1 1 d . . .
H52 H 0.5730 -0.3049 0.0238 0.055 Uiso 1 1 calc R . .
C51 C 0.6394(3) -0.2533(2) 0.07692(12) 0.0405(8) Uani 1 1 d . . .
H51 H 0.5724 -0.2072 0.0865 0.049 Uiso 1 1 calc R . .
C50 C 0.7399(3) -0.2638(2) 0.10025(12) 0.0379(8) Uani 1 1 d . . .
H50 H 0.7402 -0.2244 0.1254 0.045 Uiso 1 1 calc R . .
C43 C 1.0538(3) -0.3322(2) 0.07111(12) 0.0385(8) Uani 1 1 d . . .
C44 C 1.0302(3) -0.2554(2) 0.04221(12) 0.0407(8) Uani 1 1 d . . .
H44 H 0.9577 -0.2131 0.0477 0.049 Uiso 1 1 calc R . .
C45 C 1.1144(3) -0.2422(2) 0.00555(12) 0.0451(9) Uani 1 1 d . . .
H45 H 1.0987 -0.1907 -0.0132 0.054 Uiso 1 1 calc R . .
C46 C 1.2225(3) -0.3059(2) -0.00321(12) 0.0426(8) Uani 1 1 d . . .
H46 H 1.2785 -0.2975 -0.0282 0.051 Uiso 1 1 calc R . .
C47 C 1.2468(3) -0.3830(2) 0.02571(12) 0.0437(9) Uani 1 1 d . . .
H47 H 1.3191 -0.4256 0.0201 0.052 Uiso 1 1 calc R . .
C48 C 1.1630(3) -0.3954(2) 0.06257(12) 0.0397(8) Uani 1 1 d . . .
H48 H 1.1794 -0.4462 0.0819 0.048 Uiso 1 1 calc R . .
C29 C 0.7977(3) -0.3171(2) 0.29482(12) 0.0392(8) Uani 1 1 d . . .
H29 H 0.7328 -0.2680 0.3098 0.047 Uiso 1 1 calc R . .
C30 C 0.7444(3) -0.3915(2) 0.28513(12) 0.0361(7) Uani 1 1 d . . .
C31 C 0.6533(3) -0.3739(2) 0.25451(12) 0.0416(8) Uani 1 1 d . . .
H31 H 0.6281 -0.3186 0.2400 0.050 Uiso 1 1 calc R . .
C32 C 0.6013(3) -0.4373(2) 0.24589(12) 0.0384(8) Uani 1 1 d . . .
H32 H 0.5403 -0.4247 0.2260 0.046 Uiso 1 1 calc R . .
C33 C 0.6397(3) -0.5207(2) 0.26695(12) 0.0413(8) Uani 1 1 d . . .
H33 H 0.6044 -0.5638 0.2610 0.050 Uiso 1 1 calc R . .
C34 C 0.7310(3) -0.5396(2) 0.29688(12) 0.0416(8) Uani 1 1 d . . .
H34 H 0.7572 -0.5954 0.3108 0.050 Uiso 1 1 calc R . .
C35 C 0.7822(3) -0.4749(2) 0.30564(12) 0.0395(8) Uani 1 1 d . . .
H35 H 0.8430 -0.4874 0.3256 0.047 Uiso 1 1 calc R . .
C36 C 0.8871(3) -0.3411(2) 0.33357(12) 0.0382(8) Uani 1 1 d . . .
C41 C 0.8525(3) -0.3083(2) 0.38268(13) 0.0467(9) Uani 1 1 d . . .
H41 H 0.7762 -0.2734 0.3918 0.056 Uiso 1 1 calc R . .
C40 C 0.9315(3) -0.3278(2) 0.41777(12) 0.0443(9) Uani 1 1 d . . .
H40 H 0.9079 -0.3067 0.4506 0.053 Uiso 1 1 calc R . .
C39 C 1.0456(3) -0.3787(2) 0.40426(13) 0.0396(8) Uani 1 1 d . . .
H39 H 1.0986 -0.3909 0.4280 0.047 Uiso 1 1 calc R . .
C38 C 1.0817(3) -0.4117(2) 0.35526(12) 0.0389(8) Uani 1 1 d . . .
H38 H 1.1582 -0.4462 0.3463 0.047 Uiso 1 1 calc R . .
C37 C 1.0021(3) -0.3923(2) 0.31983(13) 0.0439(9) Uani 1 1 d . . .
H37 H 1.0256 -0.4135 0.2870 0.053 Uiso 1 1 calc R . .
C55 C 0.4840(3) 0.3882(2) 0.13281(13) 0.0461(9) Uani 1 1 d . . .
H55A H 0.4192 0.4117 0.1587 0.055 Uiso 1 1 calc R . .
H55B H 0.5458 0.3470 0.1489 0.055 Uiso 1 1 calc R . .
C110 C 0.5018(3) 0.3843(2) 0.61697(11) 0.0396(8) Uani 1 1 d . . .
H11A H 0.4432 0.4023 0.6458 0.048 Uiso 1 1 calc R . .
H11B H 0.5452 0.3230 0.6215 0.048 Uiso 1 1 calc R . .
Cl2 Cl 0.02017(7) 0.07782(5) 0.29452(3) 0.04020(19) Uani 1 1 d . . .
Cl1 Cl 0.95227(7) -0.06659(5) 0.21063(3) 0.03922(19) Uani 1 1 d . . .
Cl3 Cl 0.53511(8) 0.47554(6) 0.10890(3) 0.0440(2) Uani 1 1 d . . .
Cl4 Cl 0.43751(8) 0.32929(6) 0.08848(3) 0.0440(2) Uani 1 1 d . . .
Cl5 Cl 0.59800(8) 0.44893(6) 0.61533(3) 0.0432(2) Uani 1 1 d . . .
Cl6 Cl 0.43108(8) 0.39225(5) 0.56247(3) 0.04103(19) Uani 1 1 d . . .
N3 N 0.2458(2) 0.03575(17) 0.13582(9) 0.0353(6) Uani 1 1 d . . .
N4 N 0.1508(3) 0.15541(18) 0.21044(10) 0.0405(7) Uani 1 1 d . . .
N2 N 0.7247(3) -0.02158(18) 0.36955(10) 0.0416(7) Uani 1 1 d . . .
N1 N 0.8194(3) -0.14210(18) 0.29219(11) 0.0410(7) Uani 1 1 d . . .
Ni2 Ni 0.33373(4) 0.07222(3) 0.191290(16) 0.03982(11) Uani 1 1 d . . .
Ni1 Ni 0.64150(4) -0.06138(3) 0.311440(16) 0.04195(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br4 Ni2 2.4970(6) . ?
Br3 Ni2 2.4962(6) . ?
Br2 Ni1 2.4978(6) . ?
Br1 Ni1 2.5077(6) . ?
C56 C61 1.390(4) . ?
C56 C57 1.391(5) . ?
C56 N3 1.440(4) . ?
C57 C58 1.383(4) . ?
C57 C62 1.500(4) . ?
C58 C59 1.386(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.407(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.383(4) . ?
C60 H60 0.9300 . ?
C61 C64 1.499(5) . ?
C62 C63 1.523(5) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.512(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 N3 1.278(4) . ?
C66 C67 1.463(5) . ?
C66 C74 1.486(5) . ?
C67 N4 1.304(5) . ?
C67 C68 1.471(5) . ?
C68 C73 1.378(5) . ?
C68 C69 1.412(5) . ?
C69 C70 1.382(5) . ?
C69 H69 0.9300 . ?
C70 C71 1.388(5) . ?
C70 H70 0.9300 . ?
C71 C72 1.398(4) . ?
C71 H71 0.9300 . ?
C72 C77 1.380(5) . ?
C72 C73 1.410(5) . ?
C73 C74 1.372(4) . ?
C74 C75 1.401(5) . ?
C75 C76 1.380(5) . ?
C75 H75 0.9300 . ?
C76 C77 1.383(4) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 C83 1.392(5) . ?
C78 C79 1.401(5) . ?
C78 N4 1.442(4) . ?
C83 C82 1.381(4) . ?
C83 Cl2 1.729(3) . ?
C82 C81 1.393(5) . ?
C82 H82 0.9300 . ?
C81 C80 1.389(5) . ?
C81 C97 1.551(4) . ?
C80 C79 1.372(5) . ?
C80 H80 0.9300 . ?
C79 C84 1.547(4) . ?
C97 C104 1.521(5) . ?
C97 C98 1.570(5) . ?
C97 H97 0.9800 . ?
C104 C105 1.394(5) . ?
C104 C109 1.395(5) . ?
C105 C106 1.393(5) . ?
C105 H105 0.9300 . ?
C106 C107 1.390(5) . ?
C106 H106 0.9300 . ?
C107 C108 1.391(5) . ?
C107 H107 0.9300 . ?
C108 C109 1.391(5) . ?
C108 H108 0.9300 . ?
C109 H109 0.9300 . ?
C98 C99 1.376(5) . ?
C98 C103 1.389(4) . ?
C103 C102 1.382(5) . ?
C103 H103 0.9300 . ?
C102 C101 1.398(5) . ?
C102 H102 0.9300 . ?
C101 C100 1.396(5) . ?
C101 H101 0.9300 . ?
C100 C99 1.398(5) . ?
C100 H100 0.9300 . ?
C99 H99 0.9300 . ?
C84 C91 1.533(5) . ?
C84 C85 1.554(4) . ?
C84 H84 0.9800 . ?
C91 C92 1.385(4) . ?
C91 C96 1.389(5) . ?
C96 C95 1.390(5) . ?
C96 H96 0.9300 . ?
C95 C94 1.386(5) . ?
C95 H95 0.9300 . ?
C94 C93 1.390(5) . ?
C94 H94 0.9300 . ?
C93 C92 1.376(5) . ?
C93 H93 0.9300 . ?
C92 H92 0.9300 . ?
C85 C86 1.384(4) . ?
C85 C90 1.388(5) . ?
C90 C89 1.390(5) . ?
C90 H90 0.9300 . ?
C89 C88 1.383(4) . ?
C89 H89 0.9300 . ?
C88 C87 1.391(5) . ?
C88 H88 0.9300 . ?
C87 C86 1.394(5) . ?
C87 H87 0.9300 . ?
C86 H86 0.9300 . ?
C1 C6 1.394(5) . ?
C1 C2 1.395(4) . ?
C1 N2 1.411(4) . ?
C2 C3 1.397(4) . ?
C2 C7 1.490(5) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(4) . ?
C5 H5 0.9300 . ?
C6 C9 1.501(4) . ?
C7 C8 1.540(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.527(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N2 1.272(4) . ?
C11 C19 1.489(5) . ?
C11 C12 1.522(4) . ?
C12 N1 1.272(4) . ?
C12 C13 1.476(5) . ?
C13 C14 1.389(4) . ?
C13 C18 1.391(5) . ?
C14 C15 1.374(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.408(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(4) . ?
C16 H16 0.9300 . ?
C17 C22 1.377(5) . ?
C17 C18 1.402(5) . ?
C18 C19 1.391(5) . ?
C19 C20 1.395(5) . ?
C20 C21 1.383(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.387(4) . ?
C23 C24 1.401(5) . ?
C23 N1 1.409(4) . ?
C28 C27 1.390(5) . ?
C28 Cl1 1.729(4) . ?
C27 C26 1.384(5) . ?
C27 H27 0.9300 . ?
C26 C25 1.393(4) . ?
C26 C42 1.570(5) . ?
C25 C24 1.388(4) . ?
C25 H25 0.9300 . ?
C24 C29 1.532(5) . ?
C42 C49 1.551(5) . ?
C42 C43 1.560(4) . ?
C42 H42 0.9800 . ?
C49 C54 1.377(4) . ?
C49 C50 1.400(4) . ?
C54 C53 1.390(5) . ?
C54 H54 0.9300 . ?
C53 C52 1.376(4) . ?
C53 H53 0.9300 . ?
C52 C51 1.379(5) . ?
C52 H52 0.9300 . ?
C51 C50 1.393(5) . ?
C51 H51 0.9300 . ?
C50 H50 0.9300 . ?
C43 C48 1.396(5) . ?
C43 C44 1.400(4) . ?
C44 C45 1.385(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.391(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.404(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.380(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C29 C30 1.538(5) . ?
C29 C36 1.545(5) . ?
C29 H29 0.9800 . ?
C30 C35 1.386(5) . ?
C30 C31 1.406(5) . ?
C31 C32 1.367(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.393(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.395(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.395(5) . ?
C36 C41 1.395(5) . ?
C41 C40 1.381(5) . ?
C41 H41 0.9300 . ?
C40 C39 1.384(5) . ?
C40 H40 0.9300 . ?
C39 C38 1.395(4) . ?
C39 H39 0.9300 . ?
C38 C37 1.393(5) . ?
C38 H38 0.9300 . ?
C37 H37 0.9300 . ?
C55 Cl3 1.751(4) . ?
C55 Cl4 1.764(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C110 Cl5 1.755(3) . ?
C110 Cl6 1.758(3) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
N3 Ni2 2.106(3) . ?
N4 Ni2 2.218(3) . ?
N2 Ni1 2.147(3) . ?
N1 Ni1 2.158(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C61 C56 C57 120.4(3) . . ?
C61 C56 N3 118.4(3) . . ?
C57 C56 N3 121.0(3) . . ?
C58 C57 C56 119.7(3) . . ?
C58 C57 C62 118.1(3) . . ?
C56 C57 C62 122.2(3) . . ?
C57 C58 C59 120.4(3) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 119.3(3) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C60 C61 C56 120.2(3) . . ?
C60 C61 C64 119.3(3) . . ?
C56 C61 C64 120.4(3) . . ?
C57 C62 C63 113.4(3) . . ?
C57 C62 H62A 108.9 . . ?
C63 C62 H62A 108.9 . . ?
C57 C62 H62B 108.9 . . ?
C63 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 C65 112.6(3) . . ?
C61 C64 H64A 109.1 . . ?
C65 C64 H64A 109.1 . . ?
C61 C64 H64B 109.1 . . ?
C65 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N3 C66 C67 119.9(3) . . ?
N3 C66 C74 132.6(3) . . ?
C67 C66 C74 107.5(3) . . ?
N4 C67 C66 117.0(3) . . ?
N4 C67 C68 134.4(3) . . ?
C66 C67 C68 108.5(3) . . ?
C73 C68 C69 119.7(3) . . ?
C73 C68 C67 102.1(3) . . ?
C69 C68 C67 138.1(3) . . ?
C70 C69 C68 120.2(3) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C71 120.2(3) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C70 C71 C72 120.3(3) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C77 C72 C71 121.4(3) . . ?
C77 C72 C73 119.2(3) . . ?
C71 C72 C73 119.4(3) . . ?
C74 C73 C68 119.6(3) . . ?
C74 C73 C72 120.1(3) . . ?
C68 C73 C72 120.2(3) . . ?
C73 C74 C75 119.9(3) . . ?
C73 C74 C66 102.2(3) . . ?
C75 C74 C66 137.7(3) . . ?
C76 C75 C74 120.0(3) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 120.0(3) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C72 C77 C76 120.8(3) . . ?
C72 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C83 C78 C79 119.2(3) . . ?
C83 C78 N4 119.7(3) . . ?
C79 C78 N4 120.7(3) . . ?
C82 C83 C78 120.5(3) . . ?
C82 C83 Cl2 117.9(3) . . ?
C78 C83 Cl2 121.5(3) . . ?
C83 C82 C81 119.9(3) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C80 C81 C82 119.7(3) . . ?
C80 C81 C97 117.5(3) . . ?
C82 C81 C97 121.8(3) . . ?
C79 C80 C81 120.4(3) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C80 C79 C78 120.2(3) . . ?
C80 C79 C84 121.0(3) . . ?
C78 C79 C84 118.6(3) . . ?
C104 C97 C81 114.0(3) . . ?
C104 C97 C98 110.2(3) . . ?
C81 C97 C98 111.9(3) . . ?
C104 C97 H97 106.7 . . ?
C81 C97 H97 106.7 . . ?
C98 C97 H97 106.7 . . ?
C105 C104 C109 119.7(3) . . ?
C105 C104 C97 118.7(3) . . ?
C109 C104 C97 121.5(3) . . ?
C106 C105 C104 120.0(3) . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C107 C106 C105 120.3(3) . . ?
C107 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C106 C107 C108 119.5(3) . . ?
C106 C107 H107 120.2 . . ?
C108 C107 H107 120.2 . . ?
C107 C108 C109 120.6(3) . . ?
C107 C108 H108 119.7 . . ?
C109 C108 H108 119.7 . . ?
C108 C109 C104 119.8(3) . . ?
C108 C109 H109 120.1 . . ?
C104 C109 H109 120.1 . . ?
C99 C98 C103 120.7(3) . . ?
C99 C98 C97 117.3(3) . . ?
C103 C98 C97 121.9(3) . . ?
C102 C103 C98 120.1(3) . . ?
C102 C103 H103 119.9 . . ?
C98 C103 H103 119.9 . . ?
C103 C102 C101 120.0(3) . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C100 C101 C102 119.4(3) . . ?
C100 C101 H101 120.3 . . ?
C102 C101 H101 120.3 . . ?
C101 C100 C99 120.1(3) . . ?
C101 C100 H100 119.9 . . ?
C99 C100 H100 119.9 . . ?
C98 C99 C100 119.6(3) . . ?
C98 C99 H99 120.2 . . ?
C100 C99 H99 120.2 . . ?
C91 C84 C79 114.1(3) . . ?
C91 C84 C85 113.5(3) . . ?
C79 C84 C85 109.4(3) . . ?
C91 C84 H84 106.4 . . ?
C79 C84 H84 106.4 . . ?
C85 C84 H84 106.4 . . ?
C92 C91 C96 119.3(3) . . ?
C92 C91 C84 122.2(3) . . ?
C96 C91 C84 118.5(3) . . ?
C91 C96 C95 120.0(3) . . ?
C91 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C94 C95 C96 120.3(3) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C95 C94 C93 119.4(3) . . ?
C95 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
C92 C93 C94 120.2(3) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C93 C92 C91 120.8(3) . . ?
C93 C92 H92 119.6 . . ?
C91 C92 H92 119.6 . . ?
C86 C85 C90 120.0(3) . . ?
C86 C85 C84 120.7(3) . . ?
C90 C85 C84 119.3(3) . . ?
C85 C90 C89 120.4(3) . . ?
C85 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C88 C89 C90 119.5(3) . . ?
C88 C89 H89 120.2 . . ?
C90 C89 H89 120.2 . . ?
C89 C88 C87 120.5(3) . . ?
C89 C88 H88 119.8 . . ?
C87 C88 H88 119.8 . . ?
C88 C87 C86 119.6(3) . . ?
C88 C87 H87 120.2 . . ?
C86 C87 H87 120.2 . . ?
C85 C86 C87 120.0(3) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 N2 119.5(3) . . ?
C2 C1 N2 120.6(3) . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 C7 120.5(3) . . ?
C3 C2 C7 119.4(3) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 C9 118.5(3) . . ?
C5 C6 C9 121.7(3) . . ?
C2 C7 C8 116.3(3) . . ?
C2 C7 H7A 108.2 . . ?
C8 C7 H7A 108.2 . . ?
C2 C7 H7B 108.2 . . ?
C8 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 C10 113.4(3) . . ?
C6 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C6 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C19 132.5(3) . . ?
N2 C11 C12 119.8(3) . . ?
C19 C11 C12 107.6(3) . . ?
N1 C12 C13 134.8(3) . . ?
N1 C12 C11 118.1(3) . . ?
C13 C12 C11 107.1(3) . . ?
C14 C13 C18 119.8(3) . . ?
C14 C13 C12 137.1(3) . . ?
C18 C13 C12 103.0(3) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C22 C17 C16 120.5(3) . . ?
C22 C17 C18 120.1(3) . . ?
C16 C17 C18 119.4(3) . . ?
C19 C18 C13 120.0(3) . . ?
C19 C18 C17 119.7(3) . . ?
C13 C18 C17 120.3(3) . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 C11 102.1(3) . . ?
C20 C19 C11 137.9(3) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.2(4) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C28 C23 C24 119.0(3) . . ?
C28 C23 N1 120.2(3) . . ?
C24 C23 N1 120.7(3) . . ?
C23 C28 C27 121.0(3) . . ?
C23 C28 Cl1 120.3(3) . . ?
C27 C28 Cl1 118.7(3) . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 C42 122.7(3) . . ?
C25 C26 C42 117.0(3) . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 C29 121.8(3) . . ?
C23 C24 C29 118.3(3) . . ?
C49 C42 C43 111.0(3) . . ?
C49 C42 C26 110.6(3) . . ?
C43 C42 C26 113.5(3) . . ?
C49 C42 H42 107.1 . . ?
C43 C42 H42 107.1 . . ?
C26 C42 H42 107.1 . . ?
C54 C49 C50 119.4(3) . . ?
C54 C49 C42 117.1(3) . . ?
C50 C49 C42 123.5(3) . . ?
C49 C54 C53 120.3(3) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C52 C53 C54 120.0(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C52 C51 120.6(4) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C51 C50 119.6(3) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C48 C43 C44 119.4(3) . . ?
C48 C43 C42 120.4(3) . . ?
C44 C43 C42 120.1(3) . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 119.9(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C43 120.6(3) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C24 C29 C30 114.1(3) . . ?
C24 C29 C36 110.4(3) . . ?
C30 C29 C36 113.7(3) . . ?
C24 C29 H29 106.0 . . ?
C30 C29 H29 106.0 . . ?
C36 C29 H29 106.0 . . ?
C35 C30 C31 118.7(3) . . ?
C35 C30 C29 122.6(3) . . ?
C31 C30 C29 118.6(3) . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C30 121.1(3) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C37 C36 C41 119.9(3) . . ?
C37 C36 C29 121.2(3) . . ?
C41 C36 C29 118.9(3) . . ?
C40 C41 C36 119.9(3) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
Cl3 C55 Cl4 115.8(2) . . ?
Cl3 C55 H55A 108.3 . . ?
Cl4 C55 H55A 108.3 . . ?
Cl3 C55 H55B 108.3 . . ?
Cl4 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
Cl5 C110 Cl6 113.76(17) . . ?
Cl5 C110 H11A 108.8 . . ?
Cl6 C110 H11A 108.8 . . ?
Cl5 C110 H11B 108.8 . . ?
Cl6 C110 H11B 108.8 . . ?
H11A C110 H11B 107.7 . . ?
C66 N3 C56 118.8(3) . . ?
C66 N3 Ni2 114.3(2) . . ?
C56 N3 Ni2 126.9(2) . . ?
C67 N4 C78 118.2(3) . . ?
C67 N4 Ni2 111.2(2) . . ?
C78 N4 Ni2 129.3(2) . . ?
C11 N2 C1 118.4(3) . . ?
C11 N2 Ni1 110.8(2) . . ?
C1 N2 Ni1 130.8(2) . . ?
C12 N1 C23 120.4(3) . . ?
C12 N1 Ni1 111.5(2) . . ?
C23 N1 Ni1 127.3(2) . . ?
N3 Ni2 N4 77.03(11) . . ?
N3 Ni2 Br3 157.09(7) . . ?
N4 Ni2 Br3 93.82(8) . . ?
N3 Ni2 Br4 92.66(8) . . ?
N4 Ni2 Br4 163.14(7) . . ?
Br3 Ni2 Br4 90.728(19) . . ?
N2 Ni1 N1 79.52(11) . . ?
N2 Ni1 Br2 88.94(7) . . ?
N1 Ni1 Br2 168.43(8) . . ?
N2 Ni1 Br1 165.66(8) . . ?
N1 Ni1 Br1 89.20(8) . . ?
Br2 Ni1 Br1 102.34(2) . . ?

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
C61 C56 C57 C58 0.3(6) . . . . ?
N3 C56 C57 C58 174.1(3) . . . . ?
C61 C56 C57 C62 -178.4(3) . . . . ?
N3 C56 C57 C62 -4.5(5) . . . . ?
C56 C57 C58 C59 -0.3(5) . . . . ?
C62 C57 C58 C59 178.4(3) . . . . ?
C57 C58 C59 C60 0.3(5) . . . . ?
C58 C59 C60 C61 -0.1(5) . . . . ?
C59 C60 C61 C56 0.1(5) . . . . ?
C59 C60 C61 C64 -178.5(3) . . . . ?
C57 C56 C61 C60 -0.2(6) . . . . ?
N3 C56 C61 C60 -174.1(3) . . . . ?
C57 C56 C61 C64 178.4(3) . . . . ?
N3 C56 C61 C64 4.4(5) . . . . ?
C58 C57 C62 C63 61.7(4) . . . . ?
C56 C57 C62 C63 -119.7(4) . . . . ?
C60 C61 C64 C65 79.4(4) . . . . ?
C56 C61 C64 C65 -99.2(4) . . . . ?
N3 C66 C67 N4 -1.5(5) . . . . ?
C74 C66 C67 N4 -180.0(3) . . . . ?
N3 C66 C67 C68 179.8(3) . . . . ?
C74 C66 C67 C68 1.3(4) . . . . ?
N4 C67 C68 C73 -177.6(4) . . . . ?
C66 C67 C68 C73 0.9(4) . . . . ?
N4 C67 C68 C69 -1.5(8) . . . . ?
C66 C67 C68 C69 176.9(4) . . . . ?
C73 C68 C69 C70 1.5(5) . . . . ?
C67 C68 C69 C70 -174.1(4) . . . . ?
C68 C69 C70 C71 -1.1(5) . . . . ?
C69 C70 C71 C72 1.2(5) . . . . ?
C70 C71 C72 C77 -179.7(3) . . . . ?
C70 C71 C72 C73 -1.6(5) . . . . ?
C69 C68 C73 C74 179.8(3) . . . . ?
C67 C68 C73 C74 -3.2(4) . . . . ?
C69 C68 C73 C72 -1.8(5) . . . . ?
C67 C68 C73 C72 175.1(3) . . . . ?
C77 C72 C73 C74 -1.6(5) . . . . ?
C71 C72 C73 C74 -179.8(3) . . . . ?
C77 C72 C73 C68 -179.9(3) . . . . ?
C71 C72 C73 C68 1.9(5) . . . . ?
C68 C73 C74 C75 179.3(3) . . . . ?
C72 C73 C74 C75 1.0(5) . . . . ?
C68 C73 C74 C66 4.0(4) . . . . ?
C72 C73 C74 C66 -174.4(3) . . . . ?
N3 C66 C74 C73 178.9(4) . . . . ?
C67 C66 C74 C73 -2.9(4) . . . . ?
N3 C66 C74 C75 4.8(7) . . . . ?
C67 C66 C74 C75 -176.9(4) . . . . ?
C73 C74 C75 C76 -0.5(5) . . . . ?
C66 C74 C75 C76 172.8(4) . . . . ?
C74 C75 C76 C77 0.6(5) . . . . ?
C71 C72 C77 C76 179.8(3) . . . . ?
C73 C72 C77 C76 1.7(5) . . . . ?
C75 C76 C77 C72 -1.2(5) . . . . ?
C79 C78 C83 C82 -1.0(5) . . . . ?
N4 C78 C83 C82 171.3(3) . . . . ?
C79 C78 C83 Cl2 173.3(3) . . . . ?
N4 C78 C83 Cl2 -14.4(5) . . . . ?
C78 C83 C82 C81 1.5(5) . . . . ?
Cl2 C83 C82 C81 -173.0(3) . . . . ?
C83 C82 C81 C80 -0.6(5) . . . . ?
C83 C82 C81 C97 -169.0(3) . . . . ?
C82 C81 C80 C79 -0.8(5) . . . . ?
C97 C81 C80 C79 168.1(3) . . . . ?
C81 C80 C79 C78 1.3(5) . . . . ?
C81 C80 C79 C84 176.8(3) . . . . ?
C83 C78 C79 C80 -0.4(5) . . . . ?
N4 C78 C79 C80 -172.6(3) . . . . ?
C83 C78 C79 C84 -176.0(3) . . . . ?
N4 C78 C79 C84 11.7(5) . . . . ?
C80 C81 C97 C104 165.7(3) . . . . ?
C82 C81 C97 C104 -25.7(5) . . . . ?
C80 C81 C97 C98 -68.3(4) . . . . ?
C82 C81 C97 C98 100.3(4) . . . . ?
C81 C97 C104 C105 -96.5(4) . . . . ?
C98 C97 C104 C105 136.6(3) . . . . ?
C81 C97 C104 C109 83.1(4) . . . . ?
C98 C97 C104 C109 -43.8(4) . . . . ?
C109 C104 C105 C106 -0.1(5) . . . . ?
C97 C104 C105 C106 179.6(3) . . . . ?
C104 C105 C106 C107 0.1(5) . . . . ?
C105 C106 C107 C108 -0.4(5) . . . . ?
C106 C107 C108 C109 0.8(6) . . . . ?
C107 C108 C109 C104 -0.8(5) . . . . ?
C105 C104 C109 C108 0.4(5) . . . . ?
C97 C104 C109 C108 -179.3(3) . . . . ?
C104 C97 C98 C99 -60.0(4) . . . . ?
C81 C97 C98 C99 171.9(3) . . . . ?
C104 C97 C98 C103 123.7(3) . . . . ?
C81 C97 C98 C103 -4.3(5) . . . . ?
C99 C98 C103 C102 -0.6(5) . . . . ?
C97 C98 C103 C102 175.5(3) . . . . ?
C98 C103 C102 C101 0.6(5) . . . . ?
C103 C102 C101 C100 -0.7(5) . . . . ?
C102 C101 C100 C99 0.6(5) . . . . ?
C103 C98 C99 C100 0.5(5) . . . . ?
C97 C98 C99 C100 -175.7(3) . . . . ?
C101 C100 C99 C98 -0.6(5) . . . . ?
C80 C79 C84 C91 23.5(5) . . . . ?
C78 C79 C84 C91 -160.9(3) . . . . ?
C80 C79 C84 C85 -104.8(4) . . . . ?
C78 C79 C84 C85 70.8(4) . . . . ?
C79 C84 C91 C92 -129.5(3) . . . . ?
C85 C84 C91 C92 -3.3(4) . . . . ?
C79 C84 C91 C96 51.6(4) . . . . ?
C85 C84 C91 C96 177.8(3) . . . . ?
C92 C91 C96 C95 0.0(5) . . . . ?
C84 C91 C96 C95 179.0(3) . . . . ?
C91 C96 C95 C94 0.2(5) . . . . ?
C96 C95 C94 C93 -0.1(4) . . . . ?
C95 C94 C93 C92 -0.3(5) . . . . ?
C94 C93 C92 C91 0.6(5) . . . . ?
C96 C91 C92 C93 -0.5(5) . . . . ?
C84 C91 C92 C93 -179.3(3) . . . . ?
C91 C84 C85 C86 101.6(4) . . . . ?
C79 C84 C85 C86 -129.7(3) . . . . ?
C91 C84 C85 C90 -76.5(4) . . . . ?
C79 C84 C85 C90 52.1(4) . . . . ?
C86 C85 C90 C89 0.0(5) . . . . ?
C84 C85 C90 C89 178.2(3) . . . . ?
C85 C90 C89 C88 0.6(5) . . . . ?
C90 C89 C88 C87 -0.7(5) . . . . ?
C89 C88 C87 C86 0.2(5) . . . . ?
C90 C85 C86 C87 -0.5(5) . . . . ?
C84 C85 C86 C87 -178.7(3) . . . . ?
C88 C87 C86 C85 0.4(5) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
N2 C1 C2 C3 178.5(3) . . . . ?
C6 C1 C2 C7 -175.6(3) . . . . ?
N2 C1 C2 C7 2.9(5) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C7 C2 C3 C4 175.6(3) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
N2 C1 C6 C5 -179.0(3) . . . . ?
C2 C1 C6 C9 -177.7(3) . . . . ?
N2 C1 C6 C9 3.7(5) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C4 C5 C6 C9 178.2(3) . . . . ?
C1 C2 C7 C8 170.1(3) . . . . ?
C3 C2 C7 C8 -5.6(5) . . . . ?
C1 C6 C9 C10 -158.8(3) . . . . ?
C5 C6 C9 C10 23.9(5) . . . . ?
N2 C11 C12 N1 2.6(5) . . . . ?
C19 C11 C12 N1 -175.5(3) . . . . ?
N2 C11 C12 C13 -177.3(3) . . . . ?
C19 C11 C12 C13 4.5(4) . . . . ?
N1 C12 C13 C14 0.2(8) . . . . ?
C11 C12 C13 C14 -179.9(4) . . . . ?
N1 C12 C13 C18 175.0(4) . . . . ?
C11 C12 C13 C18 -5.0(3) . . . . ?
C18 C13 C14 C15 0.0(5) . . . . ?
C12 C13 C14 C15 174.2(4) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C22 -179.9(3) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C14 C13 C18 C19 -179.7(3) . . . . ?
C12 C13 C18 C19 4.3(4) . . . . ?
C14 C13 C18 C17 0.0(5) . . . . ?
C12 C13 C18 C17 -176.0(3) . . . . ?
C22 C17 C18 C19 -0.4(5) . . . . ?
C16 C17 C18 C19 179.8(3) . . . . ?
C22 C17 C18 C13 179.9(3) . . . . ?
C16 C17 C18 C13 0.0(5) . . . . ?
C13 C18 C19 C20 -179.8(3) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C13 C18 C19 C11 -1.5(4) . . . . ?
C17 C18 C19 C11 178.8(3) . . . . ?
N2 C11 C19 C18 -179.9(4) . . . . ?
C12 C11 C19 C18 -2.0(3) . . . . ?
N2 C11 C19 C20 -2.0(7) . . . . ?
C12 C11 C19 C20 175.9(4) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C11 C19 C20 C21 -177.7(4) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C16 C17 C22 C21 179.9(3) . . . . ?
C18 C17 C22 C21 0.1(5) . . . . ?
C20 C21 C22 C17 0.3(5) . . . . ?
C24 C23 C28 C27 5.1(5) . . . . ?
N1 C23 C28 C27 -171.0(3) . . . . ?
C24 C23 C28 Cl1 -174.4(3) . . . . ?
N1 C23 C28 Cl1 9.5(5) . . . . ?
C23 C28 C27 C26 -4.8(5) . . . . ?
Cl1 C28 C27 C26 174.7(3) . . . . ?
C28 C27 C26 C25 2.3(5) . . . . ?
C28 C27 C26 C42 174.0(3) . . . . ?
C27 C26 C25 C24 -0.2(5) . . . . ?
C42 C26 C25 C24 -172.4(3) . . . . ?
C26 C25 C24 C23 0.6(5) . . . . ?
C26 C25 C24 C29 -177.3(3) . . . . ?
C28 C23 C24 C25 -3.0(5) . . . . ?
N1 C23 C24 C25 173.1(3) . . . . ?
C28 C23 C24 C29 175.0(3) . . . . ?
N1 C23 C24 C29 -9.0(5) . . . . ?
C27 C26 C42 C49 -94.4(4) . . . . ?
C25 C26 C42 C49 77.5(4) . . . . ?
C27 C26 C42 C43 31.1(5) . . . . ?
C25 C26 C42 C43 -157.0(3) . . . . ?
C43 C42 C49 C54 67.6(4) . . . . ?
C26 C42 C49 C54 -165.5(3) . . . . ?
C43 C42 C49 C50 -111.6(3) . . . . ?
C26 C42 C49 C50 15.4(4) . . . . ?
C50 C49 C54 C53 -0.8(5) . . . . ?
C42 C49 C54 C53 -179.9(3) . . . . ?
C49 C54 C53 C52 0.4(5) . . . . ?
C54 C53 C52 C51 -0.1(5) . . . . ?
C53 C52 C51 C50 0.0(5) . . . . ?
C52 C51 C50 C49 -0.4(5) . . . . ?
C54 C49 C50 C51 0.7(5) . . . . ?
C42 C49 C50 C51 179.8(3) . . . . ?
C49 C42 C43 C48 -128.8(3) . . . . ?
C26 C42 C43 C48 105.9(4) . . . . ?
C49 C42 C43 C44 46.8(4) . . . . ?
C26 C42 C43 C44 -78.5(4) . . . . ?
C48 C43 C44 C45 -0.1(6) . . . . ?
C42 C43 C44 C45 -175.7(3) . . . . ?
C43 C44 C45 C46 0.9(6) . . . . ?
C44 C45 C46 C47 -1.0(6) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C46 C47 C48 C43 0.5(5) . . . . ?
C44 C43 C48 C47 -0.6(5) . . . . ?
C42 C43 C48 C47 175.0(3) . . . . ?
C25 C24 C29 C30 -22.4(5) . . . . ?
C23 C24 C29 C30 159.7(3) . . . . ?
C25 C24 C29 C36 107.1(4) . . . . ?
C23 C24 C29 C36 -70.8(4) . . . . ?
C24 C29 C30 C35 121.8(3) . . . . ?
C36 C29 C30 C35 -6.0(4) . . . . ?
C24 C29 C30 C31 -58.7(4) . . . . ?
C36 C29 C30 C31 173.6(3) . . . . ?
C35 C30 C31 C32 1.3(5) . . . . ?
C29 C30 C31 C32 -178.3(3) . . . . ?
C30 C31 C32 C33 -0.9(5) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C34 C35 C30 -0.1(5) . . . . ?
C31 C30 C35 C34 -0.7(5) . . . . ?
C29 C30 C35 C34 178.8(3) . . . . ?
C24 C29 C36 C37 -49.3(4) . . . . ?
C30 C29 C36 C37 80.4(4) . . . . ?
C24 C29 C36 C41 128.7(3) . . . . ?
C30 C29 C36 C41 -101.6(4) . . . . ?
C37 C36 C41 C40 -1.1(5) . . . . ?
C29 C36 C41 C40 -179.0(3) . . . . ?
C36 C41 C40 C39 1.0(6) . . . . ?
C41 C40 C39 C38 -0.8(6) . . . . ?
C40 C39 C38 C37 0.6(5) . . . . ?
C39 C38 C37 C36 -0.6(5) . . . . ?
C41 C36 C37 C38 0.9(5) . . . . ?
C29 C36 C37 C38 178.8(3) . . . . ?
C67 C66 N3 C56 -176.1(3) . . . . ?
C74 C66 N3 C56 2.0(6) . . . . ?
C67 C66 N3 Ni2 6.7(4) . . . . ?
C74 C66 N3 Ni2 -175.2(3) . . . . ?
C61 C56 N3 C66 91.3(4) . . . . ?
C57 C56 N3 C66 -82.7(4) . . . . ?
C61 C56 N3 Ni2 -91.9(4) . . . . ?
C57 C56 N3 Ni2 94.2(4) . . . . ?
C66 C67 N4 C78 -172.5(3) . . . . ?
C68 C67 N4 C78 5.8(6) . . . . ?
C66 C67 N4 Ni2 -4.2(4) . . . . ?
C68 C67 N4 Ni2 174.1(3) . . . . ?
C83 C78 N4 C67 75.1(4) . . . . ?
C79 C78 N4 C67 -112.7(4) . . . . ?
C83 C78 N4 Ni2 -90.8(4) . . . . ?
C79 C78 N4 Ni2 81.4(4) . . . . ?
C19 C11 N2 C1 -7.9(6) . . . . ?
C12 C11 N2 C1 174.4(3) . . . . ?
C19 C11 N2 Ni1 172.1(3) . . . . ?
C12 C11 N2 Ni1 -5.6(4) . . . . ?
C6 C1 N2 C11 99.3(4) . . . . ?
C2 C1 N2 C11 -79.2(4) . . . . ?
C6 C1 N2 Ni1 -80.7(4) . . . . ?
C2 C1 N2 Ni1 100.8(4) . . . . ?
C13 C12 N1 C23 -7.5(6) . . . . ?
C11 C12 N1 C23 172.6(3) . . . . ?
C13 C12 N1 Ni1 -178.2(3) . . . . ?
C11 C12 N1 Ni1 1.9(4) . . . . ?
C28 C23 N1 C12 -72.8(4) . . . . ?
C24 C23 N1 C12 111.1(4) . . . . ?
C28 C23 N1 Ni1 96.2(4) . . . . ?
C24 C23 N1 Ni1 -79.8(4) . . . . ?
C66 N3 Ni2 N4 -6.5(2) . . . . ?
C56 N3 Ni2 N4 176.5(3) . . . . ?
C66 N3 Ni2 Br3 -74.9(3) . . . . ?
C56 N3 Ni2 Br3 108.2(3) . . . . ?
C66 N3 Ni2 Br4 -173.1(2) . . . . ?
C56 N3 Ni2 Br4 10.0(3) . . . . ?
C67 N4 Ni2 N3 5.7(2) . . . . ?
C78 N4 Ni2 N3 172.3(3) . . . . ?
C67 N4 Ni2 Br3 164.4(2) . . . . ?
C78 N4 Ni2 Br3 -28.9(3) . . . . ?
C67 N4 Ni2 Br4 59.1(4) . . . . ?
C78 N4 Ni2 Br4 -134.3(3) . . . . ?
C11 N2 Ni1 N1 4.9(2) . . . . ?
C1 N2 Ni1 N1 -175.1(3) . . . . ?
C11 N2 Ni1 Br2 -174.2(2) . . . . ?
C1 N2 Ni1 Br2 5.8(3) . . . . ?
C11 N2 Ni1 Br1 43.5(5) . . . . ?
C1 N2 Ni1 Br1 -136.5(3) . . . . ?
C12 N1 Ni1 N2 -3.6(2) . . . . ?
C23 N1 Ni1 N2 -173.4(3) . . . . ?
C12 N1 Ni1 Br2 0.8(6) . . . . ?
C23 N1 Ni1 Br2 -169.1(3) . . . . ?
C12 N1 Ni1 Br1 -174.7(2) . . . . ?
C23 N1 Ni1 Br1 15.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_Ni5
_database_code_depnum_ccdc_archive 'CCDC 1422646'
_audit_update_record             
;
2015-09-05 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H45 Br2 Cl N2 Ni'
_chemical_formula_weight         987.91

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'
Cl Cl 0.1484 0.1585 '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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   16.470(3)
_cell_length_b                   16.715(3)
_cell_length_c                   16.782(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4620.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4381
_exptl_absorpt_correction_T_max  0.5927
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31595
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10563
_reflns_number_gt                9806
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0382P)²+1.7731P] where P=(Fo²+2Fc²)/3'
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(8)
_refine_ls_number_reflns         10563
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.98797(3) -0.16376(3) -0.13093(3) 0.04253(12) Uani 1 1 d . . .
Br2 Br -1.19075(3) -0.04725(3) -0.21902(3) 0.04227(12) Uani 1 1 d . . .
Ni1 Ni -1.06850(3) -0.05147(3) -0.14857(3) 0.02857(12) Uani 1 1 d . . .
Cl1 Cl -1.11641(6) 0.15290(6) -0.28329(6) 0.0342(2) Uani 1 1 d . . .
C18 C -0.9951(3) 0.2061(2) -0.0429(2) 0.0295(8) Uani 1 1 d . . .
N1 N -1.00804(19) 0.0478(2) -0.18532(17) 0.0261(6) Uani 1 1 d . . .
C26 C -0.9350(3) 0.0825(2) -0.4250(2) 0.0295(8) Uani 1 1 d . . .
C12 C -1.0064(2) 0.1015(2) -0.1312(2) 0.0272(8) Uani 1 1 d . . .
C25 C -0.8876(3) 0.0385(2) -0.3719(2) 0.0324(9) Uani 1 1 d . . .
H25 H -0.8390 0.0146 -0.3908 0.039 Uiso 1 1 calc R . .
C36 C -0.8386(3) 0.1635(3) -0.5092(2) 0.0327(9) Uani 1 1 d . . .
C4 C -1.1323(3) -0.0990(3) 0.1757(3) 0.0389(11) Uani 1 1 d . . .
C13 C -0.9818(3) 0.1849(2) -0.1233(2) 0.0305(8) Uani 1 1 d . . .
C49 C -0.7968(3) -0.0733(3) -0.2743(3) 0.0407(11) Uani 1 1 d . . .
C28 C -1.0295(2) 0.1070(2) -0.3178(2) 0.0271(8) Uani 1 1 d . . .
C24 C -0.9088(3) 0.0283(2) -0.2923(2) 0.0296(8) Uani 1 1 d . . .
C4A C -1.1560(4) -0.1433(3) 0.2504(3) 0.0560(15) Uani 1 1 d . . .
H4AA H -1.2006 -0.1149 0.2768 0.084 Uiso 1 1 calc R . .
H4AB H -1.1093 -0.1462 0.2864 0.084 Uiso 1 1 calc R . .
H4AC H -1.1736 -0.1975 0.2365 0.084 Uiso 1 1 calc R . .
C3 C -1.1907(3) -0.0663(3) 0.1272(3) 0.0365(9) Uani 1 1 d . . .
H3 H -1.2458 -0.0684 0.1438 0.044 Uiso 1 1 calc R . .
C20 C -1.0424(3) 0.1568(3) 0.0848(3) 0.0352(9) Uani 1 1 d . . .
H20 H -1.0630 0.1152 0.1177 0.042 Uiso 1 1 calc R . .
C41 C -0.8304(3) 0.2186(3) -0.4491(3) 0.0387(10) Uani 1 1 d . . .
H41 H -0.8668 0.2173 -0.4052 0.046 Uiso 1 1 calc R . .
C48 C -0.8011(3) 0.0355(3) -0.0997(3) 0.0464(12) Uani 1 1 d . . .
H48 H -0.8228 -0.0118 -0.0766 0.056 Uiso 1 1 calc R . .
C19 C -1.0261(3) 0.1438(2) 0.0050(2) 0.0313(9) Uani 1 1 d . . .
C11 C -1.0371(2) 0.0763(2) -0.0499(2) 0.0264(8) Uani 1 1 d . . .
C42 C -0.8523(3) -0.0135(3) -0.2332(3) 0.0337(9) Uani 1 1 d . . .
H42 H -0.8877 -0.0448 -0.1962 0.040 Uiso 1 1 calc R . .
C21 C -1.0274(3) 0.2337(3) 0.1155(3) 0.0435(11) Uani 1 1 d . . .
H21 H -1.0381 0.2436 0.1702 0.052 Uiso 1 1 calc R . .
C35 C -0.9930(4) 0.1828(3) -0.5973(3) 0.0527(14) Uani 1 1 d . . .
H35 H -0.9675 0.2295 -0.5769 0.063 Uiso 1 1 calc R . .
C17 C -0.9805(3) 0.2832(3) -0.0121(3) 0.0385(10) Uani 1 1 d . . .
C1 C -1.0901(3) -0.0258(2) 0.0333(2) 0.0296(9) Uani 1 1 d . . .
C23 C -0.9813(2) 0.0631(2) -0.2653(2) 0.0268(8) Uani 1 1 d . . .
C9 C -1.2397(3) 0.0036(3) 0.0018(3) 0.0455(12) Uani 1 1 d . . .
H9A H -1.2283 -0.0103 -0.0544 0.055 Uiso 1 1 calc R . .
H9B H -1.2917 -0.0221 0.0168 0.055 Uiso 1 1 calc R . .
C8 C -0.8788(3) -0.0985(3) 0.0975(3) 0.0571(14) Uani 1 1 d . . .
H8A H -0.8897 -0.1543 0.0834 0.086 Uiso 1 1 calc R . .
H8B H -0.8834 -0.0918 0.1553 0.086 Uiso 1 1 calc R . .
H8C H -0.8237 -0.0841 0.0804 0.086 Uiso 1 1 calc R . .
C44 C -0.7770(3) 0.1173(3) -0.2141(3) 0.0525(13) Uani 1 1 d . . .
H44 H -0.7812 0.1268 -0.2698 0.063 Uiso 1 1 calc R . .
C7 C -0.9390(3) -0.0452(3) 0.0567(3) 0.0426(11) Uani 1 1 d . . .
H7A H -0.9350 -0.0546 -0.0014 0.051 Uiso 1 1 calc R . .
H7B H -0.9231 0.0110 0.0666 0.051 Uiso 1 1 calc R . .
C39 C -0.7164(3) 0.2784(3) -0.5160(4) 0.0562(14) Uani 1 1 d . . .
H39 H -0.6749 0.3179 -0.5184 0.067 Uiso 1 1 calc R . .
C15 C -0.9347(3) 0.3178(3) -0.1459(3) 0.0506(13) Uani 1 1 d . . .
H15 H -0.9123 0.3565 -0.1810 0.061 Uiso 1 1 calc R . .
C37 C -0.7850(3) 0.1668(3) -0.5734(3) 0.0430(11) Uani 1 1 d . . .
H37 H -0.7904 0.1297 -0.6158 0.052 Uiso 1 1 calc R . .
C43 C -0.8089(3) 0.0482(3) -0.1830(3) 0.0381(10) Uani 1 1 d . . .
C47 C -0.7626(4) 0.0908(4) -0.0519(4) 0.0619(16) Uani 1 1 d . . .
H47 H -0.7573 0.0814 0.0037 0.074 Uiso 1 1 calc R . .
C6 C -1.0280(3) -0.0555(3) 0.0814(2) 0.0327(9) Uani 1 1 d . . .
C53 C -0.7840(4) -0.1944(3) -0.3512(4) 0.0632(17) Uani 1 1 d . . .
H53 H -0.8088 -0.2388 -0.3768 0.076 Uiso 1 1 calc R . .
C30 C -0.9685(3) 0.1089(3) -0.5713(3) 0.0395(11) Uani 1 1 d . . .
C22 C -0.9976(3) 0.2954(3) 0.0691(3) 0.0430(11) Uani 1 1 d . . .
H22 H -0.9887 0.3465 0.0923 0.052 Uiso 1 1 calc R . .
C51 C -0.6653(4) -0.1214(4) -0.3168(4) 0.0645(18) Uani 1 1 d . . .
H51 H -0.6080 -0.1153 -0.3177 0.077 Uiso 1 1 calc R . .
C40 C -0.7696(3) 0.2762(3) -0.4516(3) 0.0491(13) Uani 1 1 d . . .
H40 H -0.7643 0.3139 -0.4095 0.059 Uiso 1 1 calc R . .
C5 C -1.0506(3) -0.0920(3) 0.1526(3) 0.0395(10) Uani 1 1 d . . .
H5 H -1.0095 -0.1128 0.1865 0.047 Uiso 1 1 calc R . .
C29 C -0.9021(3) 0.0966(3) -0.5090(3) 0.0353(10) Uani 1 1 d . . .
H29 H -0.8728 0.0465 -0.5244 0.042 Uiso 1 1 calc R . .
C52 C -0.7004(4) -0.1848(4) -0.3541(4) 0.068(2) Uani 1 1 d . . .
H52 H -0.6678 -0.2224 -0.3819 0.082 Uiso 1 1 calc R . .
C38 C -0.7243(3) 0.2237(3) -0.5758(4) 0.0560(15) Uani 1 1 d . . .
H38 H -0.6877 0.2246 -0.6195 0.067 Uiso 1 1 calc R . .
C10 C -1.2489(4) 0.0925(4) 0.0085(4) 0.078(2) Uani 1 1 d . . .
H10A H -1.2956 0.1100 -0.0231 0.117 Uiso 1 1 calc R . .
H10B H -1.1996 0.1186 -0.0114 0.117 Uiso 1 1 calc R . .
H10C H -1.2573 0.1071 0.0645 0.117 Uiso 1 1 calc R . .
C14 C -0.9511(3) 0.2412(3) -0.1756(3) 0.0411(11) Uani 1 1 d . . .
H14 H -0.9415 0.2284 -0.2300 0.049 Uiso 1 1 calc R . .
C45 C -0.7387(4) 0.1739(4) -0.1660(4) 0.0697(18) Uani 1 1 d . . .
H45 H -0.7177 0.2217 -0.1886 0.084 Uiso 1 1 calc R . .
C50 C -0.7129(3) -0.0656(3) -0.2775(3) 0.0494(13) Uani 1 1 d . . .
H50 H -0.6877 -0.0213 -0.2522 0.059 Uiso 1 1 calc R . .
C33 C -1.0920(4) 0.1254(5) -0.6840(4) 0.079(2) Uani 1 1 d . . .
H33 H -1.1344 0.1313 -0.7220 0.094 Uiso 1 1 calc R . .
C54 C -0.8309(4) -0.1395(3) -0.3114(3) 0.0496(13) Uani 1 1 d . . .
H54 H -0.8881 -0.1470 -0.3091 0.059 Uiso 1 1 calc R . .
C2 C -1.1721(3) -0.0301(2) 0.0543(2) 0.0307(9) Uani 1 1 d . . .
C32 C -1.0681(6) 0.0522(5) -0.6600(5) 0.126(4) Uani 1 1 d . . .
H32 H -1.0926 0.0059 -0.6825 0.151 Uiso 1 1 calc R . .
C31 C -1.0077(6) 0.0439(4) -0.6022(4) 0.106(3) Uani 1 1 d . . .
H31 H -0.9935 -0.0081 -0.5841 0.127 Uiso 1 1 calc R . .
C16 C -0.9495(3) 0.3395(3) -0.0679(3) 0.0477(12) Uani 1 1 d . . .
H16 H -0.9388 0.3928 -0.0512 0.057 Uiso 1 1 calc R . .
C46 C -0.7315(4) 0.1602(4) -0.0855(4) 0.0700(17) Uani 1 1 d . . .
H46 H -0.7050 0.1984 -0.0527 0.084 Uiso 1 1 calc R . .
C34 C -1.0547(4) 0.1899(4) -0.6532(3) 0.0646(17) Uani 1 1 d . . .
H34 H -1.0710 0.2417 -0.6701 0.078 Uiso 1 1 calc R . .
N2 N -1.0680(2) 0.00617(19) -0.04347(18) 0.0261(7) Uani 1 1 d . . .
C27 C -1.0061(3) 0.1170(2) -0.3975(2) 0.0313(9) Uani 1 1 d . . .
H27 H -1.0391 0.1474 -0.4327 0.038 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.3172(8) . ?
Br2 Ni1 2.3360(8) . ?
Ni1 N2 2.010(3) . ?
Ni1 N1 2.031(3) . ?
Cl1 C28 1.724(4) . ?
C18 C17 1.409(6) . ?
C18 C19 1.410(6) . ?
C18 C13 1.413(6) . ?
N1 C12 1.277(5) . ?
N1 C23 1.435(4) . ?
C26 C27 1.384(6) . ?
C26 C25 1.394(6) . ?
C26 C29 1.528(5) . ?
C12 C13 1.458(5) . ?
C12 C11 1.514(5) . ?
C25 C24 1.392(5) . ?
C25 H25 0.9500 . ?
C36 C41 1.373(6) . ?
C36 C37 1.393(6) . ?
C36 C29 1.532(6) . ?
C4 C3 1.373(6) . ?
C4 C5 1.405(7) . ?
C4 C4A 1.507(6) . ?
C13 C14 1.383(6) . ?
C49 C50 1.388(7) . ?
C49 C54 1.389(7) . ?
C49 C42 1.520(6) . ?
C28 C23 1.395(5) . ?
C28 C27 1.402(5) . ?
C24 C23 1.404(6) . ?
C24 C42 1.529(5) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C3 C2 1.399(6) . ?
C3 H3 0.9500 . ?
C20 C19 1.382(6) . ?
C20 C21 1.406(6) . ?
C20 H20 0.9500 . ?
C41 C40 1.391(7) . ?
C41 H41 0.9500 . ?
C48 C47 1.379(7) . ?
C48 C43 1.419(6) . ?
C48 H48 0.9500 . ?
C19 C11 1.469(5) . ?
C11 N2 1.282(5) . ?
C42 C43 1.511(6) . ?
C42 H42 1.0000 . ?
C21 C22 1.382(7) . ?
C21 H21 0.9500 . ?
C35 C30 1.370(7) . ?
C35 C34 1.389(7) . ?
C35 H35 0.9500 . ?
C17 C22 1.406(7) . ?
C17 C16 1.423(6) . ?
C1 C6 1.394(6) . ?
C1 C2 1.398(6) . ?
C1 N2 1.440(5) . ?
C9 C10 1.498(7) . ?
C9 C2 1.529(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 C7 1.498(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C44 C43 1.372(7) . ?
C44 C45 1.396(8) . ?
C44 H44 0.9500 . ?
C7 C6 1.533(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C39 C38 1.365(8) . ?
C39 C40 1.392(7) . ?
C39 H39 0.9500 . ?
C15 C16 1.380(7) . ?
C15 C14 1.399(7) . ?
C15 H15 0.9500 . ?
C37 C38 1.380(7) . ?
C37 H37 0.9500 . ?
C47 C46 1.388(9) . ?
C47 H47 0.9500 . ?
C6 C5 1.392(6) . ?
C53 C54 1.374(7) . ?
C53 C52 1.387(10) . ?
C53 H53 0.9500 . ?
C30 C31 1.366(7) . ?
C30 C29 1.527(6) . ?
C22 H22 0.9500 . ?
C51 C52 1.359(9) . ?
C51 C50 1.385(7) . ?
C51 H51 0.9500 . ?
C40 H40 0.9500 . ?
C5 H5 0.9500 . ?
C29 H29 1.0000 . ?
C52 H52 0.9500 . ?
C38 H38 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14 0.9500 . ?
C45 C46 1.374(9) . ?
C45 H45 0.9500 . ?
C50 H50 0.9500 . ?
C33 C34 1.345(8) . ?
C33 C32 1.347(11) . ?
C33 H33 0.9500 . ?
C54 H54 0.9500 . ?
C32 C31 1.396(10) . ?
C32 H32 0.9500 . ?
C31 H31 0.9500 . ?
C16 H16 0.9500 . ?
C46 H46 0.9500 . ?
C34 H34 0.9500 . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 82.70(13) . . ?
N2 Ni1 Br1 105.90(10) . . ?
N1 Ni1 Br1 114.83(9) . . ?
N2 Ni1 Br2 115.66(10) . . ?
N1 Ni1 Br2 104.13(9) . . ?
Br1 Ni1 Br2 125.62(3) . . ?
C17 C18 C19 121.8(4) . . ?
C17 C18 C13 123.6(4) . . ?
C19 C18 C13 114.6(4) . . ?
C12 N1 C23 122.2(3) . . ?
C12 N1 Ni1 111.6(2) . . ?
C23 N1 Ni1 125.5(2) . . ?
C27 C26 C25 118.7(4) . . ?
C27 C26 C29 122.9(4) . . ?
C25 C26 C29 118.2(4) . . ?
N1 C12 C13 137.9(4) . . ?
N1 C12 C11 116.0(3) . . ?
C13 C12 C11 106.1(3) . . ?
C24 C25 C26 122.6(4) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C41 C36 C37 118.6(4) . . ?
C41 C36 C29 123.7(4) . . ?
C37 C36 C29 117.6(4) . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 C4A 120.4(5) . . ?
C5 C4 C4A 121.3(5) . . ?
C14 C13 C18 119.5(4) . . ?
C14 C13 C12 134.1(4) . . ?
C18 C13 C12 106.4(3) . . ?
C50 C49 C54 117.3(5) . . ?
C50 C49 C42 123.7(5) . . ?
C54 C49 C42 119.0(4) . . ?
C23 C28 C27 120.6(4) . . ?
C23 C28 Cl1 119.6(3) . . ?
C27 C28 Cl1 119.7(3) . . ?
C25 C24 C23 118.2(4) . . ?
C25 C24 C42 121.8(4) . . ?
C23 C24 C42 119.8(3) . . ?
C4 C4A H4AA 109.5 . . ?
C4 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C4 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C4 C3 C2 122.5(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C19 C20 C21 117.7(4) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 H20 121.2 . . ?
C36 C41 C40 120.9(4) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C47 C48 C43 121.0(5) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 C11 134.8(4) . . ?
C18 C19 C11 104.7(3) . . ?
N2 C11 C19 134.3(4) . . ?
N2 C11 C12 117.6(3) . . ?
C19 C11 C12 108.1(3) . . ?
C43 C42 C49 114.7(4) . . ?
C43 C42 C24 109.7(4) . . ?
C49 C42 C24 111.8(4) . . ?
C43 C42 H42 106.7 . . ?
C49 C42 H42 106.7 . . ?
C24 C42 H42 106.7 . . ?
C22 C21 C20 122.5(4) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C30 C35 C34 120.5(5) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C22 C17 C18 117.0(4) . . ?
C22 C17 C16 127.8(4) . . ?
C18 C17 C16 115.1(4) . . ?
C6 C1 C2 122.9(4) . . ?
C6 C1 N2 117.8(4) . . ?
C2 C1 N2 119.3(4) . . ?
C28 C23 C24 119.9(3) . . ?
C28 C23 N1 120.7(4) . . ?
C24 C23 N1 119.3(3) . . ?
C10 C9 C2 113.3(5) . . ?
C10 C9 H9A 108.9 . . ?
C2 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C2 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C43 C44 C45 121.6(6) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C8 C7 C6 116.3(4) . . ?
C8 C7 H7A 108.2 . . ?
C6 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C38 C39 C40 119.6(5) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C16 C15 C14 123.0(4) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C38 C37 C36 120.7(5) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C44 C43 C48 117.8(5) . . ?
C44 C43 C42 122.9(4) . . ?
C48 C43 C42 119.3(4) . . ?
C48 C47 C46 119.5(6) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C5 C6 C1 117.3(4) . . ?
C5 C6 C7 122.4(4) . . ?
C1 C6 C7 120.3(4) . . ?
C54 C53 C52 119.8(6) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C31 C30 C35 117.2(5) . . ?
C31 C30 C29 119.4(5) . . ?
C35 C30 C29 123.4(4) . . ?
C21 C22 C17 120.5(4) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C52 C51 C50 120.2(6) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C6 C5 C4 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C30 C29 C26 113.5(4) . . ?
C30 C29 C36 112.9(3) . . ?
C26 C29 C36 110.9(4) . . ?
C30 C29 H29 106.3 . . ?
C26 C29 H29 106.3 . . ?
C36 C29 H29 106.3 . . ?
C51 C52 C53 119.8(6) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C14 C15 117.8(5) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C46 C45 C44 119.6(6) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C51 C50 C49 121.3(6) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C34 C33 C32 118.6(6) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C53 C54 C49 121.5(6) . . ?
C53 C54 H54 119.2 . . ?
C49 C54 H54 119.2 . . ?
C1 C2 C3 117.1(4) . . ?
C1 C2 C9 122.6(4) . . ?
C3 C2 C9 120.3(4) . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C30 C31 C32 121.5(6) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C45 C46 C47 120.5(6) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C33 C34 C35 121.7(6) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C11 N2 C1 120.9(3) . . ?
C11 N2 Ni1 111.5(3) . . ?
C1 N2 Ni1 127.3(3) . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?

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 C12 -7.5(3) . . . . ?
Br1 Ni1 N1 C12 -111.7(3) . . . . ?
Br2 Ni1 N1 C12 107.2(3) . . . . ?
N2 Ni1 N1 C23 -177.9(3) . . . . ?
Br1 Ni1 N1 C23 77.9(3) . . . . ?
Br2 Ni1 N1 C23 -63.2(3) . . . . ?
C23 N1 C12 C13 -1.0(7) . . . . ?
Ni1 N1 C12 C13 -171.8(4) . . . . ?
C23 N1 C12 C11 179.6(3) . . . . ?
Ni1 N1 C12 C11 8.8(4) . . . . ?
C27 C26 C25 C24 -0.4(6) . . . . ?
C29 C26 C25 C24 174.3(4) . . . . ?
C17 C18 C13 C14 1.5(7) . . . . ?
C19 C18 C13 C14 -179.8(4) . . . . ?
C17 C18 C13 C12 -178.3(4) . . . . ?
C19 C18 C13 C12 0.5(5) . . . . ?
N1 C12 C13 C14 2.3(9) . . . . ?
C11 C12 C13 C14 -178.2(5) . . . . ?
N1 C12 C13 C18 -178.0(5) . . . . ?
C11 C12 C13 C18 1.5(4) . . . . ?
C26 C25 C24 C23 0.8(6) . . . . ?
C26 C25 C24 C42 -174.2(4) . . . . ?
C5 C4 C3 C2 3.2(7) . . . . ?
C4A C4 C3 C2 -175.0(4) . . . . ?
C37 C36 C41 C40 -0.5(7) . . . . ?
C29 C36 C41 C40 177.8(4) . . . . ?
C21 C20 C19 C18 0.4(7) . . . . ?
C21 C20 C19 C11 -175.9(5) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C13 C18 C19 C20 -179.6(4) . . . . ?
C17 C18 C19 C11 176.5(4) . . . . ?
C13 C18 C19 C11 -2.3(5) . . . . ?
C20 C19 C11 N2 2.5(9) . . . . ?
C18 C19 C11 N2 -174.2(4) . . . . ?
C20 C19 C11 C12 179.8(5) . . . . ?
C18 C19 C11 C12 3.0(4) . . . . ?
N1 C12 C11 N2 -5.5(5) . . . . ?
C13 C12 C11 N2 175.0(4) . . . . ?
N1 C12 C11 C19 176.7(4) . . . . ?
C13 C12 C11 C19 -2.8(4) . . . . ?
C50 C49 C42 C43 -10.2(6) . . . . ?
C54 C49 C42 C43 169.9(4) . . . . ?
C50 C49 C42 C24 115.5(5) . . . . ?
C54 C49 C42 C24 -64.3(5) . . . . ?
C25 C24 C42 C43 101.2(5) . . . . ?
C23 C24 C42 C43 -73.8(5) . . . . ?
C25 C24 C42 C49 -27.2(6) . . . . ?
C23 C24 C42 C49 157.8(4) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C19 C18 C17 C22 0.5(7) . . . . ?
C13 C18 C17 C22 179.2(4) . . . . ?
C19 C18 C17 C16 -179.7(4) . . . . ?
C13 C18 C17 C16 -1.0(7) . . . . ?
C27 C28 C23 C24 -0.2(6) . . . . ?
Cl1 C28 C23 C24 -177.4(3) . . . . ?
C27 C28 C23 N1 -175.3(3) . . . . ?
Cl1 C28 C23 N1 7.4(5) . . . . ?
C25 C24 C23 C28 -0.5(6) . . . . ?
C42 C24 C23 C28 174.6(4) . . . . ?
C25 C24 C23 N1 174.7(4) . . . . ?
C42 C24 C23 N1 -10.2(6) . . . . ?
C12 N1 C23 C28 -75.7(5) . . . . ?
Ni1 N1 C23 C28 93.8(4) . . . . ?
C12 N1 C23 C24 109.2(5) . . . . ?
Ni1 N1 C23 C24 -81.4(4) . . . . ?
C41 C36 C37 C38 0.9(7) . . . . ?
C29 C36 C37 C38 -177.5(4) . . . . ?
C45 C44 C43 C48 -0.5(8) . . . . ?
C45 C44 C43 C42 178.7(5) . . . . ?
C47 C48 C43 C44 -0.2(7) . . . . ?
C47 C48 C43 C42 -179.4(5) . . . . ?
C49 C42 C43 C44 84.3(6) . . . . ?
C24 C42 C43 C44 -42.5(6) . . . . ?
C49 C42 C43 C48 -96.6(5) . . . . ?
C24 C42 C43 C48 136.6(4) . . . . ?
C43 C48 C47 C46 0.5(9) . . . . ?
C2 C1 C6 C5 1.2(6) . . . . ?
N2 C1 C6 C5 -175.0(4) . . . . ?
C2 C1 C6 C7 -177.1(4) . . . . ?
N2 C1 C6 C7 6.8(6) . . . . ?
C8 C7 C6 C5 19.4(7) . . . . ?
C8 C7 C6 C1 -162.5(5) . . . . ?
C34 C35 C30 C31 -0.5(9) . . . . ?
C34 C35 C30 C29 -179.0(5) . . . . ?
C20 C21 C22 C17 -0.3(8) . . . . ?
C18 C17 C22 C21 0.0(7) . . . . ?
C16 C17 C22 C21 -179.7(5) . . . . ?
C36 C41 C40 C39 0.3(8) . . . . ?
C38 C39 C40 C41 -0.4(8) . . . . ?
C1 C6 C5 C4 -0.1(7) . . . . ?
C7 C6 C5 C4 178.2(5) . . . . ?
C3 C4 C5 C6 -2.0(7) . . . . ?
C4A C4 C5 C6 176.1(4) . . . . ?
C31 C30 C29 C26 -80.3(7) . . . . ?
C35 C30 C29 C26 98.2(5) . . . . ?
C31 C30 C29 C36 152.4(6) . . . . ?
C35 C30 C29 C36 -29.1(6) . . . . ?
C27 C26 C29 C30 -32.4(6) . . . . ?
C25 C26 C29 C30 153.2(4) . . . . ?
C27 C26 C29 C36 95.9(5) . . . . ?
C25 C26 C29 C36 -78.5(5) . . . . ?
C41 C36 C29 C30 110.4(5) . . . . ?
C37 C36 C29 C30 -71.3(5) . . . . ?
C41 C36 C29 C26 -18.2(6) . . . . ?
C37 C36 C29 C26 160.1(4) . . . . ?
C50 C51 C52 C53 -1.3(8) . . . . ?
C54 C53 C52 C51 0.5(9) . . . . ?
C40 C39 C38 C37 0.8(9) . . . . ?
C36 C37 C38 C39 -1.1(8) . . . . ?
C18 C13 C14 C15 -0.1(7) . . . . ?
C12 C13 C14 C15 179.5(5) . . . . ?
C16 C15 C14 C13 -1.6(8) . . . . ?
C43 C44 C45 C46 0.8(10) . . . . ?
C52 C51 C50 C49 0.7(8) . . . . ?
C54 C49 C50 C51 0.7(7) . . . . ?
C42 C49 C50 C51 -179.1(4) . . . . ?
C52 C53 C54 C49 1.0(8) . . . . ?
C50 C49 C54 C53 -1.5(7) . . . . ?
C42 C49 C54 C53 178.3(4) . . . . ?
C6 C1 C2 C3 -0.2(6) . . . . ?
N2 C1 C2 C3 175.9(4) . . . . ?
C6 C1 C2 C9 179.1(4) . . . . ?
N2 C1 C2 C9 -4.8(6) . . . . ?
C4 C3 C2 C1 -2.1(6) . . . . ?
C4 C3 C2 C9 178.6(4) . . . . ?
C10 C9 C2 C1 -78.9(6) . . . . ?
C10 C9 C2 C3 100.3(5) . . . . ?
C34 C33 C32 C31 2.1(14) . . . . ?
C35 C30 C31 C32 2.2(12) . . . . ?
C29 C30 C31 C32 -179.2(8) . . . . ?
C33 C32 C31 C30 -3.1(15) . . . . ?
C14 C15 C16 C17 2.0(8) . . . . ?
C22 C17 C16 C15 179.0(5) . . . . ?
C18 C17 C16 C15 -0.7(7) . . . . ?
C44 C45 C46 C47 -0.5(11) . . . . ?
C48 C47 C46 C45 -0.2(10) . . . . ?
C32 C33 C34 C35 -0.4(12) . . . . ?
C30 C35 C34 C33 -0.4(10) . . . . ?
C19 C11 N2 C1 -10.1(7) . . . . ?
C12 C11 N2 C1 172.8(4) . . . . ?
C19 C11 N2 Ni1 175.9(4) . . . . ?
C12 C11 N2 Ni1 -1.1(4) . . . . ?
C6 C1 N2 C11 -78.1(5) . . . . ?
C2 C1 N2 C11 105.6(5) . . . . ?
C6 C1 N2 Ni1 94.8(4) . . . . ?
C2 C1 N2 Ni1 -81.5(5) . . . . ?
N1 Ni1 N2 C11 4.4(3) . . . . ?
Br1 Ni1 N2 C11 118.2(3) . . . . ?
Br2 Ni1 N2 C11 -97.8(3) . . . . ?
N1 Ni1 N2 C1 -169.0(4) . . . . ?
Br1 Ni1 N2 C1 -55.2(4) . . . . ?
Br2 Ni1 N2 C1 88.7(3) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C29 C26 C27 C28 -174.8(4) . . . . ?
C23 C28 C27 C26 0.6(6) . . . . ?
Cl1 C28 C27 C26 177.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.074
#==END
