# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1546752'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C60 H56 Cl N4 Ni), 2(Al Cl4), 3(C H2 Cl2)'
_chemical_formula_sum            'C123 H118 Al2 Cl16 N8 Ni2'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         2446.83

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'
Al Al 0.0645 0.0514 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.975(8)
_cell_length_b                   15.547(6)
_cell_length_c                   24.680(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.91(3)
_cell_angle_gamma                90
_cell_volume                     6373(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2987
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      19.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             2532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.693
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51534
_diffrn_reflns_av_unetI/netI     0.2091
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.843
_diffrn_reflns_theta_max         26.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             23143
_reflns_number_gt                11349
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_max     0.862
_reflns_Friedel_fraction_full    0.898

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR2011
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0810P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3126 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.051(17)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration ?
_refine_ls_number_reflns         23143
_refine_ls_number_parameters     1384
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2091
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 1.61054(9) 0.13740(10) 0.19914(6) 0.0243(4) Uani 1 1 d . . . . .
Cl1A Cl 1.59728(19) 0.2739(2) 0.16413(13) 0.0347(8) Uani 1 1 d . . . . .
Cl2A Cl 1.3606(3) 0.6865(2) 0.41892(17) 0.0590(12) Uani 1 1 d . . . . .
Cl3A Cl 1.4281(2) 0.7639(2) 0.30322(15) 0.0511(10) Uani 1 1 d . . . . .
Cl4A Cl 1.4943(3) 0.8530(3) 0.43193(17) 0.0614(12) Uani 1 1 d . . . . .
Cl5A Cl 1.2955(2) 0.8828(3) 0.35956(18) 0.0618(12) Uani 1 1 d . . . . .
Al1A Al 1.3930(3) 0.7976(3) 0.37752(18) 0.0416(11) Uani 1 1 d . . . . .
N1A N 1.5155(5) 0.0718(6) 0.1515(4) 0.019(2) Uani 1 1 d . . . . .
N2A N 1.6659(6) 0.0890(6) 0.1349(4) 0.028(2) Uani 1 1 d . . . . .
N3A N 1.5548(5) 0.1733(6) 0.2658(4) 0.020(2) Uani 1 1 d . . . . .
N4A N 1.7118(5) 0.1532(6) 0.2621(4) 0.024(2) Uani 1 1 d . . . . .
C1A C 1.5288(7) 0.0439(8) 0.1041(5) 0.031(3) Uani 1 1 d . . . . .
C2A C 1.4814(9) -0.0018(9) 0.0582(5) 0.046(4) Uani 1 1 d . . . . .
C3A C 1.4053(8) -0.0292(8) 0.0422(5) 0.037(3) Uani 1 1 d . . . . .
H3A H 1.3690 -0.0187 0.0660 0.045 Uiso 1 1 calc R U . . .
C4A C 1.3766(8) -0.0722(9) -0.0074(5) 0.042(4) Uani 1 1 d . . . . .
H4A H 1.3217 -0.0888 -0.0180 0.050 Uiso 1 1 calc R U . . .
C5A C 1.4309(9) -0.0899(10) -0.0409(6) 0.051(4) Uani 1 1 d . . . . .
H5A H 1.4127 -0.1213 -0.0742 0.062 Uiso 1 1 calc R U . . .
C6A C 1.5124(9) -0.0631(9) -0.0275(6) 0.042(4) Uani 1 1 d . . . . .
C7A C 1.5726(10) -0.0790(9) -0.0564(6) 0.054(5) Uani 1 1 d . . . . .
H7A H 1.5618 -0.1147 -0.0884 0.065 Uiso 1 1 calc R U . . .
C8A C 1.6490(9) -0.0433(9) -0.0391(6) 0.048(4) Uani 1 1 d . . . . .
H8A H 1.6873 -0.0482 -0.0621 0.058 Uiso 1 1 calc R U . . .
C9A C 1.6706(9) 0.0005(9) 0.0124(5) 0.042(4) Uani 1 1 d . . . . .
H9A H 1.7236 0.0219 0.0252 0.051 Uiso 1 1 calc R U . . .
C10A C 1.6135(8) 0.0105(8) 0.0421(5) 0.035(3) Uani 1 1 d . . . . .
C11A C 1.6126(8) 0.0532(8) 0.0943(5) 0.031(3) Uani 1 1 d . . . . .
C12A C 1.5337(8) -0.0193(8) 0.0223(5) 0.032(3) Uani 1 1 d . . . . .
C13A C 1.4394(7) 0.0461(9) 0.1630(5) 0.035(3) Uani 1 1 d . . . . .
C14A C 1.3735(8) 0.1024(9) 0.1493(6) 0.041(4) Uani 1 1 d . . . . .
C15A C 1.2984(8) 0.0711(9) 0.1613(6) 0.043(4) Uani 1 1 d . . . . .
H15A H 1.2513 0.1054 0.1512 0.051 Uiso 1 1 calc R U . . .
C16A C 1.2935(8) -0.0072(9) 0.1869(6) 0.042(4) Uani 1 1 d . . . . .
C17A C 1.3600(9) -0.0569(10) 0.1974(6) 0.049(4) Uani 1 1 d . . . . .
H17A H 1.3562 -0.1121 0.2131 0.058 Uiso 1 1 calc R U . . .
C18A C 1.4347(9) -0.0316(9) 0.1864(6) 0.040(4) Uani 1 1 d . . . . .
C19A C 1.3793(8) 0.1886(8) 0.1192(6) 0.051(4) Uani 1 1 d . . . . .
H19B H 1.4310 0.2162 0.1346 0.077 Uiso 1 1 calc R U . . .
H19C H 1.3353 0.2265 0.1244 0.077 Uiso 1 1 calc R U . . .
H19A H 1.3752 0.1779 0.0796 0.077 Uiso 1 1 calc R U . . .
C20A C 1.2143(9) -0.0345(12) 0.2000(7) 0.070(5) Uani 1 1 d . . . . .
H20A H 1.1804 0.0162 0.2009 0.105 Uiso 1 1 calc R U . . .
H20B H 1.2240 -0.0632 0.2361 0.105 Uiso 1 1 calc R U . . .
H20C H 1.1871 -0.0744 0.1714 0.105 Uiso 1 1 calc R U . . .
C21A C 1.5072(9) -0.0899(10) 0.1972(7) 0.059(5) Uani 1 1 d . . . . .
H21B H 1.5016 -0.1334 0.1679 0.089 Uiso 1 1 calc R U . . .
H21A H 1.5114 -0.1182 0.2331 0.089 Uiso 1 1 calc R U . . .
H21C H 1.5559 -0.0558 0.1975 0.089 Uiso 1 1 calc R U . . .
C22A C 1.7475(7) 0.0843(8) 0.1265(5) 0.029(3) Uani 1 1 d . . . . .
C23A C 1.7788(8) 0.1473(9) 0.0996(5) 0.037(3) Uani 1 1 d . . . . .
C24A C 1.8588(8) 0.1414(9) 0.0941(5) 0.037(3) Uani 1 1 d . . . . .
H24A H 1.8822 0.1863 0.0767 0.045 Uiso 1 1 calc R U . . .
C25A C 1.9042(8) 0.0689(11) 0.1144(6) 0.048(4) Uani 1 1 d . . . . .
C26A C 1.8684(8) 0.0019(10) 0.1409(5) 0.042(4) Uani 1 1 d . . . . .
H26A H 1.8987 -0.0478 0.1545 0.051 Uiso 1 1 calc R U . . .
C27A C 1.7904(8) 0.0102(8) 0.1465(5) 0.032(3) Uani 1 1 d . . . . .
C28A C 1.7310(8) 0.2275(9) 0.0727(6) 0.049(4) Uani 1 1 d . . . . .
H28B H 1.7026 0.2132 0.0351 0.074 Uiso 1 1 calc R U . . .
H28A H 1.7685 0.2750 0.0713 0.074 Uiso 1 1 calc R U . . .
H28C H 1.6919 0.2447 0.0949 0.074 Uiso 1 1 calc R U . . .
C29A C 1.9894(9) 0.0612(12) 0.1096(9) 0.085(6) Uani 1 1 d . . . . .
H29A H 1.9930 0.0655 0.0706 0.128 Uiso 1 1 calc R U . . .
H29B H 2.0107 0.0055 0.1244 0.128 Uiso 1 1 calc R U . . .
H29C H 2.0209 0.1076 0.1306 0.128 Uiso 1 1 calc R U . . .
C30A C 1.7525(8) -0.0658(8) 0.1730(5) 0.035(3) Uani 1 1 d . . . . .
H30B H 1.7269 -0.1058 0.1440 0.053 Uiso 1 1 calc R U . . .
H30A H 1.7120 -0.0437 0.1926 0.053 Uiso 1 1 calc R U . . .
H30C H 1.7947 -0.0960 0.1993 0.053 Uiso 1 1 calc R U . . .
C31A C 1.6086(8) 0.2038(8) 0.3063(5) 0.028(3) Uani 1 1 d . . . . .
C32A C 1.6071(7) 0.2497(8) 0.3576(5) 0.027(3) Uani 1 1 d . . . . .
C33A C 1.5468(7) 0.2827(7) 0.3835(5) 0.026(3) Uani 1 1 d . . . . .
H33A H 1.4913 0.2789 0.3665 0.031 Uiso 1 1 calc R U . . .
C34A C 1.5729(9) 0.3221(8) 0.4366(5) 0.038(3) Uani 1 1 d . . . . .
H34A H 1.5331 0.3440 0.4548 0.046 Uiso 1 1 calc R U . . .
C35A C 1.6481(9) 0.3295(9) 0.4612(5) 0.042(4) Uani 1 1 d . . . . .
H35A H 1.6609 0.3601 0.4952 0.050 Uiso 1 1 calc R U . . .
C36A C 1.7126(8) 0.2933(8) 0.4390(5) 0.034(3) Uani 1 1 d . . . . .
C37A C 1.7960(8) 0.2961(8) 0.4608(5) 0.034(3) Uani 1 1 d . . . . .
H37A H 1.8157 0.3228 0.4956 0.041 Uiso 1 1 calc R U . . .
C38A C 1.8468(8) 0.2616(8) 0.4331(5) 0.032(3) Uani 1 1 d . . . . .
H38A H 1.9026 0.2626 0.4496 0.039 Uiso 1 1 calc R U . . .
C39A C 1.8228(7) 0.2230(8) 0.3799(5) 0.032(3) Uani 1 1 d . . . . .
H39A H 1.8614 0.1987 0.3615 0.038 Uiso 1 1 calc R U . . .
C40A C 1.7435(7) 0.2219(7) 0.3563(5) 0.026(3) Uani 1 1 d . . . . .
C41A C 1.6965(7) 0.1906(8) 0.3044(5) 0.026(3) Uani 1 1 d . . . . .
C42A C 1.6905(7) 0.2573(7) 0.3865(4) 0.024(3) Uani 1 1 d . . . . .
C43A C 1.4744(7) 0.1714(8) 0.2748(5) 0.030(3) Uani 1 1 d . . . . .
C44A C 1.4521(8) 0.0991(8) 0.3024(5) 0.037(4) Uani 1 1 d . . . . .
C45A C 1.3763(8) 0.0968(10) 0.3130(6) 0.054(4) Uani 1 1 d . . . . .
H45A H 1.3605 0.0475 0.3308 0.065 Uiso 1 1 calc R U . . .
C46A C 1.3222(8) 0.1622(10) 0.2990(7) 0.051(4) Uani 1 1 d . . . . .
C47A C 1.3472(8) 0.2337(10) 0.2735(6) 0.046(4) Uani 1 1 d . . . . .
H47A H 1.3104 0.2800 0.2643 0.055 Uiso 1 1 calc R U . . .
C48A C 1.4226(7) 0.2417(7) 0.2606(5) 0.024(3) Uani 1 1 d . . . . .
C49A C 1.5117(9) 0.0265(9) 0.3230(7) 0.060(5) Uani 1 1 d . . . . .
H49B H 1.5313 0.0020 0.2916 0.091 Uiso 1 1 calc R U . . .
H49C H 1.4848 -0.0184 0.3403 0.091 Uiso 1 1 calc R U . . .
H49A H 1.5573 0.0494 0.3501 0.091 Uiso 1 1 calc R U . . .
C50A C 1.2408(9) 0.1582(13) 0.3160(7) 0.081(6) Uani 1 1 d . . . . .
H50B H 1.2484 0.1387 0.3545 0.122 Uiso 1 1 calc R U . . .
H50A H 1.2055 0.1179 0.2919 0.122 Uiso 1 1 calc R U . . .
H50C H 1.2162 0.2155 0.3126 0.122 Uiso 1 1 calc R U . . .
C51A C 1.4450(8) 0.3214(8) 0.2361(6) 0.039(4) Uani 1 1 d . . . . .
H51A H 1.4010 0.3632 0.2330 0.058 Uiso 1 1 calc R U . . .
H51C H 1.4551 0.3093 0.1991 0.058 Uiso 1 1 calc R U . . .
H51B H 1.4938 0.3452 0.2596 0.058 Uiso 1 1 calc R U . . .
C52A C 1.7931(7) 0.1263(8) 0.2644(4) 0.023(3) Uani 1 1 d . . . . .
C53A C 1.8176(8) 0.0474(8) 0.2901(5) 0.031(3) Uani 1 1 d . . . . .
C54A C 1.8981(8) 0.0222(9) 0.2908(6) 0.041(4) Uani 1 1 d . . . . .
H54A H 1.9163 -0.0322 0.3059 0.049 Uiso 1 1 calc R U . . .
C55A C 1.9506(7) 0.0745(9) 0.2703(5) 0.035(3) Uani 1 1 d . . . . .
C56A C 1.9244(7) 0.1533(8) 0.2473(5) 0.034(3) Uani 1 1 d . . . . .
H56A H 1.9611 0.1883 0.2329 0.040 Uiso 1 1 calc R U . . .
C57A C 1.8448(8) 0.1837(7) 0.2444(5) 0.029(3) Uani 1 1 d . . . . .
C58A C 1.7655(8) -0.0083(9) 0.3144(6) 0.043(4) Uani 1 1 d . . . . .
H58B H 1.7880 -0.0665 0.3184 0.065 Uiso 1 1 calc R U . . .
H58A H 1.7118 -0.0098 0.2903 0.065 Uiso 1 1 calc R U . . .
H58C H 1.7614 0.0140 0.3509 0.065 Uiso 1 1 calc R U . . .
C59A C 2.0320(8) 0.0455(10) 0.2690(6) 0.052(4) Uani 1 1 d . . . . .
H59A H 2.0304 0.0082 0.2368 0.078 Uiso 1 1 calc R U . . .
H59C H 2.0540 0.0133 0.3029 0.078 Uiso 1 1 calc R U . . .
H59B H 2.0663 0.0954 0.2664 0.078 Uiso 1 1 calc R U . . .
C60A C 1.8203(7) 0.2704(7) 0.2221(6) 0.036(3) Uani 1 1 d . . . . .
H60B H 1.8114 0.3079 0.2522 0.054 Uiso 1 1 calc R U . . .
H60A H 1.7705 0.2659 0.1939 0.054 Uiso 1 1 calc R U . . .
H60C H 1.8629 0.2948 0.2053 0.054 Uiso 1 1 calc R U . . .
Ni1B Ni 0.87631(8) 0.63141(10) 0.30633(6) 0.0228(4) Uani 1 1 d . . . . .
Cl1B Cl 0.88843(18) 0.76776(19) 0.34163(13) 0.0311(7) Uani 1 1 d . . . . .
Cl2B Cl 0.9022(3) 0.7772(3) 0.79657(17) 0.0660(12) Uani 1 1 d . . . . .
Cl3B Cl 0.9648(3) 0.8975(4) 0.9179(2) 0.105(2) Uani 1 1 d . . . . .
Cl4B Cl 0.8556(3) 0.7109(3) 0.92184(17) 0.0614(11) Uani 1 1 d . . . . .
Cl5B Cl 0.7641(3) 0.8905(3) 0.85268(19) 0.0656(12) Uani 1 1 d . . . . .
Al1B Al 0.8741(3) 0.8181(3) 0.87207(19) 0.0509(13) Uani 1 1 d . . . . .
N1B N 0.7880(6) 0.6481(6) 0.2351(4) 0.026(2) Uani 1 1 d . . . . .
N2B N 0.9458(6) 0.6603(6) 0.2481(4) 0.030(3) Uani 1 1 d . . . . .
N3B N 0.8051(6) 0.5877(6) 0.3622(4) 0.025(2) Uani 1 1 d . . . . .
N4B N 0.9616(6) 0.5677(6) 0.3660(4) 0.025(2) Uani 1 1 d . . . . .
C1B C 0.8148(7) 0.6839(8) 0.1964(5) 0.027(3) Uani 1 1 d . . . . .
C2B C 0.7806(8) 0.7152(8) 0.1405(5) 0.029(3) Uani 1 1 d . . . . .
C3B C 0.7030(8) 0.7223(8) 0.1061(5) 0.040(4) Uani 1 1 d . . . . .
H3B H 0.6576 0.7010 0.1189 0.048 Uiso 1 1 calc R U . . .
C4B C 0.6923(9) 0.7595(10) 0.0545(6) 0.048(4) Uani 1 1 d . . . . .
H4B H 0.6396 0.7642 0.0323 0.058 Uiso 1 1 calc R U . . .
C5B C 0.7579(10) 0.7902(9) 0.0347(6) 0.048(4) Uani 1 1 d . . . . .
H5B H 0.7493 0.8165 -0.0008 0.058 Uiso 1 1 calc R U . . .
C6B C 0.8355(9) 0.7830(9) 0.0658(5) 0.043(4) Uani 1 1 d . . . . .
C7B C 0.9060(10) 0.8103(11) 0.0501(6) 0.060(5) Uani 1 1 d . . . . .
H7B H 0.9033 0.8350 0.0145 0.072 Uiso 1 1 calc R U . . .
C8B C 0.9794(10) 0.8014(10) 0.0860(6) 0.057(4) Uani 1 1 d . . . . .
H8B H 1.0261 0.8241 0.0756 0.068 Uiso 1 1 calc R U . . .
C9B C 0.9873(9) 0.7603(9) 0.1368(6) 0.048(4) Uani 1 1 d . . . . .
H9B H 1.0395 0.7516 0.1590 0.058 Uiso 1 1 calc R U . . .
C10B C 0.9224(8) 0.7326(9) 0.1553(6) 0.038(3) Uani 1 1 d . . . . .
C11B C 0.9039(7) 0.6949(8) 0.2052(5) 0.027(3) Uani 1 1 d . . . . .
C12B C 0.8466(8) 0.7456(9) 0.1189(5) 0.040(4) Uani 1 1 d . . . . .
C13B C 0.7035(6) 0.6254(8) 0.2224(4) 0.022(3) Uani 1 1 d . . . . .
C14B C 0.6789(7) 0.5497(8) 0.1924(5) 0.025(3) Uani 1 1 d . . . . .
C15B C 0.5992(8) 0.5292(8) 0.1829(5) 0.033(3) Uani 1 1 d . . . . .
H15B H 0.5819 0.4771 0.1641 0.040 Uiso 1 1 calc R U . . .
C16B C 0.5430(7) 0.5806(8) 0.1994(5) 0.033(3) Uani 1 1 d . . . . .
C17B C 0.5695(7) 0.6562(8) 0.2253(5) 0.030(3) Uani 1 1 d . . . . .
H17B H 0.5309 0.6935 0.2357 0.036 Uiso 1 1 calc R U . . .
C18B C 0.6498(7) 0.6817(8) 0.2371(5) 0.028(3) Uani 1 1 d . . . . .
C19B C 0.7377(7) 0.4898(8) 0.1720(5) 0.033(3) Uani 1 1 d . . . . .
H19F H 0.7137 0.4324 0.1655 0.050 Uiso 1 1 calc R U . . .
H19D H 0.7878 0.4862 0.2000 0.050 Uiso 1 1 calc R U . . .
H19E H 0.7493 0.5123 0.1374 0.050 Uiso 1 1 calc R U . . .
C20B C 0.4545(8) 0.5556(9) 0.1900(6) 0.046(4) Uani 1 1 d . . . . .
H20D H 0.4493 0.5006 0.2083 0.068 Uiso 1 1 calc R U . . .
H20F H 0.4327 0.5501 0.1502 0.068 Uiso 1 1 calc R U . . .
H20E H 0.4247 0.6001 0.2055 0.068 Uiso 1 1 calc R U . . .
C21B C 0.6750(7) 0.7668(8) 0.2648(5) 0.030(3) Uani 1 1 d . . . . .
H21F H 0.7220 0.7582 0.2949 0.045 Uiso 1 1 calc R U . . .
H21D H 0.6305 0.7906 0.2799 0.045 Uiso 1 1 calc R U . . .
H21E H 0.6888 0.8070 0.2376 0.045 Uiso 1 1 calc R U . . .
C22B C 1.0308(6) 0.6510(8) 0.2487(5) 0.027(3) Uani 1 1 d . . . . .
C23B C 1.0523(7) 0.5709(8) 0.2310(5) 0.032(3) Uani 1 1 d . . . . .
C24B C 1.1333(8) 0.5562(11) 0.2302(7) 0.060(5) Uani 1 1 d . . . . .
H24B H 1.1506 0.5023 0.2187 0.072 Uiso 1 1 calc R U . . .
C25B C 1.1890(8) 0.6240(10) 0.2471(6) 0.049(4) Uani 1 1 d . . . . .
C26B C 1.1649(8) 0.6996(9) 0.2642(6) 0.045(4) Uani 1 1 d . . . . .
H26B H 1.2042 0.7427 0.2763 0.054 Uiso 1 1 calc R U . . .
C27B C 1.0852(8) 0.7179(8) 0.2651(5) 0.034(3) Uani 1 1 d . . . . .
C28B C 0.9886(8) 0.5015(9) 0.2097(6) 0.049(4) Uani 1 1 d . . . . .
H28D H 0.9557 0.4916 0.2374 0.074 Uiso 1 1 calc R U . . .
H28F H 1.0156 0.4479 0.2032 0.074 Uiso 1 1 calc R U . . .
H28E H 0.9541 0.5209 0.1750 0.074 Uiso 1 1 calc R U . . .
C29B C 1.2776(9) 0.6079(13) 0.2461(8) 0.093(7) Uani 1 1 d . . . . .
H29D H 1.3108 0.6527 0.2675 0.140 Uiso 1 1 calc R U . . .
H29F H 1.2849 0.6091 0.2078 0.140 Uiso 1 1 calc R U . . .
H29E H 1.2938 0.5515 0.2624 0.140 Uiso 1 1 calc R U . . .
C30B C 1.0648(9) 0.8035(9) 0.2815(6) 0.050(4) Uani 1 1 d . . . . .
H30F H 1.0971 0.8170 0.3182 0.075 Uiso 1 1 calc R U . . .
H30E H 1.0075 0.8054 0.2828 0.075 Uiso 1 1 calc R U . . .
H30D H 1.0759 0.8457 0.2546 0.075 Uiso 1 1 calc R U . . .
C31B C 0.8501(7) 0.5642(7) 0.4079(5) 0.027(3) Uani 1 1 d . . . . .
C32B C 0.8327(7) 0.5342(8) 0.4618(5) 0.031(3) Uani 1 1 d . . . . .
C33B C 0.7663(7) 0.5297(8) 0.4844(5) 0.027(3) Uani 1 1 d . . . . .
H33B H 0.7153 0.5476 0.4639 0.033 Uiso 1 1 calc R U . . .
C34B C 0.7744(8) 0.4979(8) 0.5391(6) 0.038(3) Uani 1 1 d . . . . .
H34B H 0.7286 0.4960 0.5557 0.045 Uiso 1 1 calc R U . . .
C35B C 0.8470(8) 0.4701(8) 0.5682(5) 0.037(3) Uani 1 1 d . . . . .
H35B H 0.8509 0.4490 0.6048 0.044 Uiso 1 1 calc R U . . .
C36B C 0.9169(8) 0.4718(8) 0.5451(5) 0.034(3) Uani 1 1 d . . . . .
C37B C 0.9934(9) 0.4411(9) 0.5704(6) 0.048(4) Uani 1 1 d . . . . .
H37B H 1.0019 0.4142 0.6057 0.057 Uiso 1 1 calc R U . . .
C38B C 1.0562(10) 0.4508(9) 0.5431(6) 0.047(4) Uani 1 1 d . . . . .
H38B H 1.1085 0.4317 0.5605 0.056 Uiso 1 1 calc R U . . .
C39B C 1.0448(8) 0.4882(9) 0.4899(6) 0.039(3) Uani 1 1 d . . . . .
H39B H 1.0895 0.4958 0.4727 0.047 Uiso 1 1 calc R U . . .
C40B C 0.9719(7) 0.5131(8) 0.4638(5) 0.031(3) Uani 1 1 d . . . . .
C41B C 0.9370(8) 0.5525(8) 0.4093(6) 0.033(3) Uani 1 1 d . . . . .
C42B C 0.9057(8) 0.5070(8) 0.4920(5) 0.029(3) Uani 1 1 d . . . . .
C43B C 0.7195(7) 0.5792(8) 0.3567(5) 0.024(3) Uani 1 1 d . . . . .
C44B C 0.6860(7) 0.5056(7) 0.3323(4) 0.023(3) Uani 1 1 d . . . . .
C45B C 0.6064(7) 0.4906(8) 0.3321(5) 0.034(3) Uani 1 1 d . . . . .
H45B H 0.5830 0.4380 0.3172 0.040 Uiso 1 1 calc R U . . .
C46B C 0.5595(7) 0.5484(8) 0.3523(6) 0.032(3) Uani 1 1 d . . . . .
C47B C 0.5941(7) 0.6238(8) 0.3735(5) 0.027(3) Uani 1 1 d . . . . .
H47B H 0.5613 0.6652 0.3866 0.033 Uiso 1 1 calc R U . . .
C48B C 0.6738(7) 0.6424(9) 0.3768(5) 0.031(3) Uani 1 1 d . . . . .
C49B C 0.7357(7) 0.4399(8) 0.3115(5) 0.034(3) Uani 1 1 d . . . . .
H49F H 0.7716 0.4682 0.2907 0.051 Uiso 1 1 calc R U . . .
H49E H 0.7005 0.3996 0.2873 0.051 Uiso 1 1 calc R U . . .
H49D H 0.7679 0.4086 0.3429 0.051 Uiso 1 1 calc R U . . .
C50B C 0.4721(8) 0.5281(10) 0.3505(6) 0.051(4) Uani 1 1 d . . . . .
H50F H 0.4503 0.4948 0.3171 0.077 Uiso 1 1 calc R U . . .
H50E H 0.4418 0.5819 0.3500 0.077 Uiso 1 1 calc R U . . .
H50D H 0.4675 0.4946 0.3834 0.077 Uiso 1 1 calc R U . . .
C51B C 0.7109(7) 0.7236(8) 0.4063(6) 0.037(3) Uani 1 1 d . . . . .
H51F H 0.7465 0.7079 0.4414 0.056 Uiso 1 1 calc R U . . .
H51D H 0.6679 0.7613 0.4136 0.056 Uiso 1 1 calc R U . . .
H51E H 0.7419 0.7539 0.3828 0.056 Uiso 1 1 calc R U . . .
C52B C 1.0416(7) 0.5334(8) 0.3637(5) 0.027(3) Uani 1 1 d . . . . .
C53B C 1.0439(7) 0.4465(8) 0.3448(5) 0.033(3) Uani 1 1 d . . . . .
C54B C 1.1174(8) 0.4142(10) 0.3408(6) 0.048(4) Uani 1 1 d . . . . .
H54B H 1.1207 0.3566 0.3285 0.058 Uiso 1 1 calc R U . . .
C55B C 1.1863(9) 0.4619(10) 0.3538(7) 0.054(4) Uani 1 1 d . . . . .
C56B C 1.1797(7) 0.5465(11) 0.3742(6) 0.048(4) Uani 1 1 d . . . . .
H56B H 1.2278 0.5789 0.3854 0.058 Uiso 1 1 calc R U . . .
C57B C 1.1077(8) 0.5847(8) 0.3788(5) 0.034(3) Uani 1 1 d . . . . .
C58B C 0.9708(8) 0.3910(9) 0.3295(6) 0.048(4) Uani 1 1 d . . . . .
H58D H 0.9818 0.3437 0.3059 0.072 Uiso 1 1 calc R U . . .
H58F H 0.9257 0.4254 0.3094 0.072 Uiso 1 1 calc R U . . .
H58E H 0.9569 0.3675 0.3632 0.072 Uiso 1 1 calc R U . . .
C59B C 1.2653(8) 0.4254(10) 0.3462(8) 0.066(5) Uani 1 1 d . . . . .
H59F H 1.2661 0.3633 0.3528 0.099 Uiso 1 1 calc R U . . .
H59D H 1.3094 0.4528 0.3724 0.099 Uiso 1 1 calc R U . . .
H59E H 1.2719 0.4365 0.3082 0.099 Uiso 1 1 calc R U . . .
C60B C 1.1041(8) 0.6736(9) 0.4025(6) 0.047(4) Uani 1 1 d . . . . .
H60E H 1.1505 0.7072 0.3967 0.070 Uiso 1 1 calc R U . . .
H60F H 1.1051 0.6693 0.4423 0.070 Uiso 1 1 calc R U . . .
H60D H 1.0543 0.7020 0.3840 0.070 Uiso 1 1 calc R U . . .
C1 C 0.6743(10) 0.9870(10) 0.4904(8) 0.075(5) Uani 1 1 d . . . . .
H1A H 0.6211 0.9659 0.4706 0.090 Uiso 1 1 calc R U . . .
H1B H 0.6693 1.0020 0.5286 0.090 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6962(4) 1.0772(3) 0.4588(2) 0.113(2) Uani 1 1 d . . . . .
Cl2 Cl 0.7426(3) 0.9047(3) 0.4940(2) 0.0906(17) Uani 1 1 d . . . . .
C2 C 0.8640(12) 0.5059(13) 0.9879(10) 0.108(9) Uani 1 1 d . . . . .
H2C H 0.9222 0.4993 1.0037 0.129 Uiso 1 1 calc R U . . .
H2D H 0.8579 0.5464 0.9563 0.129 Uiso 1 1 calc R U . . .
Cl3 Cl 0.8165(5) 0.5474(4) 1.0377(3) 0.143(3) Uani 1 1 d . . . . .
Cl4 Cl 0.8233(3) 0.4065(4) 0.9644(3) 0.111(2) Uani 1 1 d . . . . .
C3 C 1.1255(10) 0.2266(11) 0.4396(6) 0.077(6) Uani 1 1 d . . . . .
H3D H 1.1431 0.2824 0.4268 0.092 Uiso 1 1 calc R U . . .
H3C H 1.1728 0.1880 0.4484 0.092 Uiso 1 1 calc R U . . .
Cl5 Cl 1.0495(3) 0.1800(3) 0.38741(19) 0.0740(14) Uani 1 1 d . . . . .
Cl6 Cl 1.0821(3) 0.2424(3) 0.5013(2) 0.0697(14) 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
Ni1A N1A 2.060(9) . ?
Ni1A N4A 2.080(9) . ?
Ni1A N3A 2.134(9) . ?
Ni1A N2A 2.140(10) . ?
Ni1A Cl1A 2.285(3) . ?
Cl2A Al1A 2.136(6) . ?
Cl3A Al1A 2.108(5) . ?
Cl4A Al1A 2.133(6) . ?
Cl5A Al1A 2.095(6) . ?
N1A C1A 1.309(15) . ?
N1A C13A 1.436(15) . ?
N2A C11A 1.326(15) . ?
N2A C22A 1.445(15) . ?
N3A C31A 1.297(14) . ?
N3A C43A 1.429(14) . ?
N4A C41A 1.268(14) . ?
N4A C52A 1.432(14) . ?
C1A C2A 1.436(17) . ?
C1A C11A 1.498(17) . ?
C2A C3A 1.339(18) . ?
C2A C12A 1.404(18) . ?
C3A C4A 1.392(17) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.387(19) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.418(19) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.38(2) . ?
C6A C12A 1.386(17) . ?
C7A C8A 1.40(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.421(18) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.340(17) . ?
C9A H9A 0.9500 . ?
C10A C12A 1.421(17) . ?
C10A C11A 1.451(17) . ?
C13A C18A 1.348(18) . ?
C13A C14A 1.406(18) . ?
C14A C15A 1.451(18) . ?
C14A C19A 1.545(19) . ?
C15A C16A 1.383(19) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.348(18) . ?
C16A C20A 1.507(18) . ?
C17A C18A 1.405(19) . ?
C17A H17A 0.9500 . ?
C18A C21A 1.507(18) . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19A H19A 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.352(17) . ?
C22A C27A 1.396(17) . ?
C23A C24A 1.396(16) . ?
C23A C28A 1.559(18) . ?
C24A C25A 1.398(19) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.43(2) . ?
C25A C29A 1.481(19) . ?
C26A C27A 1.366(16) . ?
C26A H26A 0.9500 . ?
C27A C30A 1.553(17) . ?
C28A H28B 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C32A 1.458(16) . ?
C31A C41A 1.518(16) . ?
C32A C33A 1.412(16) . ?
C32A C42A 1.452(15) . ?
C33A C34A 1.430(17) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.301(18) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.436(18) . ?
C35A H35A 0.9500 . ?
C36A C42A 1.389(16) . ?
C36A C37A 1.408(17) . ?
C37A C38A 1.319(17) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.425(16) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.351(16) . ?
C39A H39A 0.9500 . ?
C40A C42A 1.396(17) . ?
C40A C41A 1.446(16) . ?
C43A C48A 1.402(16) . ?
C43A C44A 1.406(17) . ?
C44A C45A 1.365(18) . ?
C44A C49A 1.530(17) . ?
C45A C46A 1.366(19) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.39(2) . ?
C46A C50A 1.525(19) . ?
C47A C48A 1.387(16) . ?
C47A H47A 0.9500 . ?
C48A C51A 1.464(17) . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C49A H49A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51C 0.9800 . ?
C51A H51B 0.9800 . ?
C52A C53A 1.403(16) . ?
C52A C57A 1.410(16) . ?
C53A C54A 1.417(17) . ?
C53A C58A 1.453(17) . ?
C54A C55A 1.377(18) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.385(17) . ?
C55A C59A 1.460(17) . ?
C56A C57A 1.419(16) . ?
C56A H56A 0.9500 . ?
C57A C60A 1.484(16) . ?
C58A H58B 0.9800 . ?
C58A H58A 0.9800 . ?
C58A H58C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59C 0.9800 . ?
C59A H59B 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60C 0.9800 . ?
Ni1B N1B 2.078(10) . ?
Ni1B N2B 2.087(10) . ?
Ni1B N4B 2.089(10) . ?
Ni1B N3B 2.125(10) . ?
Ni1B Cl1B 2.285(3) . ?
Cl2B Al1B 2.115(6) . ?
Cl3B Al1B 2.111(6) . ?
Cl4B Al1B 2.131(6) . ?
Cl5B Al1B 2.147(7) . ?
N1B C1B 1.266(14) . ?
N1B C13B 1.448(13) . ?
N2B C11B 1.267(15) . ?
N2B C22B 1.448(14) . ?
N3B C31B 1.278(14) . ?
N3B C43B 1.437(14) . ?
N4B C41B 1.248(16) . ?
N4B C52B 1.471(14) . ?
C1B C2B 1.466(16) . ?
C1B C11B 1.493(16) . ?
C2B C12B 1.417(17) . ?
C2B C3B 1.417(17) . ?
C3B C4B 1.376(18) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.39(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.386(19) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.397(19) . ?
C6B C12B 1.411(18) . ?
C7B C8B 1.38(2) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.39(2) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.348(18) . ?
C9B H9B 0.9500 . ?
C10B C12B 1.423(18) . ?
C10B C11B 1.456(17) . ?
C13B C18B 1.366(16) . ?
C13B C14B 1.408(15) . ?
C14B C15B 1.362(16) . ?
C14B C19B 1.524(16) . ?
C15B C16B 1.370(17) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.369(17) . ?
C16B C20B 1.522(17) . ?
C17B C18B 1.390(16) . ?
C17B H17B 0.9500 . ?
C18B C21B 1.511(16) . ?
C19B H19F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20F 0.9800 . ?
C20B H20E 0.9800 . ?
C21B H21F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C22B C23B 1.393(16) . ?
C22B C27B 1.394(16) . ?
C23B C24B 1.398(18) . ?
C23B C28B 1.540(18) . ?
C24B C25B 1.420(19) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.342(18) . ?
C25B C29B 1.529(18) . ?
C26B C27B 1.386(17) . ?
C26B H26B 0.9500 . ?
C27B C30B 1.454(17) . ?
C28B H28D 0.9800 . ?
C28B H28F 0.9800 . ?
C28B H28E 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29F 0.9800 . ?
C29B H29E 0.9800 . ?
C30B H30F 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30D 0.9800 . ?
C31B C41B 1.480(17) . ?
C31B C32B 1.495(17) . ?
C32B C33B 1.359(16) . ?
C32B C42B 1.374(16) . ?
C33B C34B 1.417(17) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.363(18) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.418(18) . ?
C35B H35B 0.9500 . ?
C36B C42B 1.395(17) . ?
C36B C37B 1.404(18) . ?
C37B C38B 1.38(2) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.411(19) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.330(16) . ?
C39B H39B 0.9500 . ?
C40B C42B 1.442(17) . ?
C40B C41B 1.486(17) . ?
C43B C44B 1.362(16) . ?
C43B C48B 1.404(17) . ?
C44B C45B 1.371(16) . ?
C44B C49B 1.481(16) . ?
C45B C46B 1.360(17) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.366(16) . ?
C46B C50B 1.508(17) . ?
C47B C48B 1.370(15) . ?
C47B H47B 0.9500 . ?
C48B C51B 1.527(17) . ?
C49B H49F 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49D 0.9800 . ?
C50B H50F 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50D 0.9800 . ?
C51B H51F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C52B C57B 1.366(16) . ?
C52B C53B 1.431(16) . ?
C53B C54B 1.368(17) . ?
C53B C58B 1.495(16) . ?
C54B C55B 1.365(19) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.42(2) . ?
C55B C59B 1.503(19) . ?
C56B C57B 1.385(18) . ?
C56B H56B 0.9500 . ?
C57B C60B 1.506(18) . ?
C58B H58D 0.9800 . ?
C58B H58F 0.9800 . ?
C58B H58E 0.9800 . ?
C59B H59F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C60B H60D 0.9800 . ?
C1 Cl1 1.683(17) . ?
C1 Cl2 1.717(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Cl3 1.73(2) . ?
C2 Cl4 1.74(2) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 Cl5 1.778(15) . ?
C3 Cl6 1.840(18) . ?
C3 H3D 0.9900 . ?
C3 H3C 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Ni1A N4A 156.1(3) . . ?
N1A Ni1A N3A 98.6(4) . . ?
N4A Ni1A N3A 79.8(4) . . ?
N1A Ni1A N2A 79.3(4) . . ?
N4A Ni1A N2A 100.0(4) . . ?
N3A Ni1A N2A 174.6(4) . . ?
N1A Ni1A Cl1A 103.9(3) . . ?
N4A Ni1A Cl1A 100.0(3) . . ?
N3A Ni1A Cl1A 91.4(3) . . ?
N2A Ni1A Cl1A 94.0(3) . . ?
Cl5A Al1A Cl3A 109.0(3) . . ?
Cl5A Al1A Cl4A 112.1(2) . . ?
Cl3A Al1A Cl4A 108.2(2) . . ?
Cl5A Al1A Cl2A 110.0(3) . . ?
Cl3A Al1A Cl2A 111.2(2) . . ?
Cl4A Al1A Cl2A 106.2(3) . . ?
C1A N1A C13A 114.4(10) . . ?
C1A N1A Ni1A 114.5(8) . . ?
C13A N1A Ni1A 130.9(7) . . ?
C11A N2A C22A 113.3(10) . . ?
C11A N2A Ni1A 111.8(8) . . ?
C22A N2A Ni1A 134.8(8) . . ?
C31A N3A C43A 115.4(10) . . ?
C31A N3A Ni1A 109.7(8) . . ?
C43A N3A Ni1A 134.9(8) . . ?
C41A N4A C52A 117.4(10) . . ?
C41A N4A Ni1A 113.0(8) . . ?
C52A N4A Ni1A 129.6(8) . . ?
N1A C1A C2A 134.2(13) . . ?
N1A C1A C11A 117.2(11) . . ?
C2A C1A C11A 108.4(12) . . ?
C3A C2A C12A 116.7(12) . . ?
C3A C2A C1A 137.7(14) . . ?
C12A C2A C1A 105.6(13) . . ?
C2A C3A C4A 123.6(14) . . ?
C2A C3A H3A 118.2 . . ?
C4A C3A H3A 118.2 . . ?
C5A C4A C3A 117.7(13) . . ?
C5A C4A H4A 121.2 . . ?
C3A C4A H4A 121.2 . . ?
C4A C5A C6A 122.6(12) . . ?
C4A C5A H5A 118.7 . . ?
C6A C5A H5A 118.7 . . ?
C7A C6A C12A 117.4(14) . . ?
C7A C6A C5A 128.0(13) . . ?
C12A C6A C5A 114.5(13) . . ?
C6A C7A C8A 120.6(14) . . ?
C6A C7A H7A 119.7 . . ?
C8A C7A H7A 119.7 . . ?
C7A C8A C9A 121.1(14) . . ?
C7A C8A H8A 119.4 . . ?
C9A C8A H8A 119.4 . . ?
C10A C9A C8A 117.6(14) . . ?
C10A C9A H9A 121.2 . . ?
C8A C9A H9A 121.2 . . ?
C9A C10A C12A 121.3(13) . . ?
C9A C10A C11A 132.9(13) . . ?
C12A C10A C11A 105.6(12) . . ?
N2A C11A C10A 137.0(13) . . ?
N2A C11A C1A 116.2(11) . . ?
C10A C11A C1A 106.6(11) . . ?
C6A C12A C2A 124.8(13) . . ?
C6A C12A C10A 121.4(13) . . ?
C2A C12A C10A 113.8(12) . . ?
C18A C13A C14A 123.1(13) . . ?
C18A C13A N1A 118.0(12) . . ?
C14A C13A N1A 118.9(12) . . ?
C13A C14A C15A 115.5(13) . . ?
C13A C14A C19A 122.0(13) . . ?
C15A C14A C19A 122.3(12) . . ?
C16A C15A C14A 121.8(13) . . ?
C16A C15A H15A 119.1 . . ?
C14A C15A H15A 119.1 . . ?
C17A C16A C15A 117.8(13) . . ?
C17A C16A C20A 123.1(14) . . ?
C15A C16A C20A 119.1(13) . . ?
C16A C17A C18A 123.7(14) . . ?
C16A C17A H17A 118.1 . . ?
C18A C17A H17A 118.1 . . ?
C13A C18A C17A 117.9(12) . . ?
C13A C18A C21A 119.7(13) . . ?
C17A C18A C21A 122.3(13) . . ?
C14A C19A H19B 109.5 . . ?
C14A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C14A C19A H19A 109.5 . . ?
H19B C19A H19A 109.5 . . ?
H19C C19A H19A 109.5 . . ?
C16A C20A H20A 109.5 . . ?
C16A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C16A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18A C21A H21B 109.5 . . ?
C18A C21A H21A 109.5 . . ?
H21B C21A H21A 109.5 . . ?
C18A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
C23A C22A C27A 122.9(12) . . ?
C23A C22A N2A 121.2(11) . . ?
C27A C22A N2A 115.9(11) . . ?
C22A C23A C24A 119.2(12) . . ?
C22A C23A C28A 124.5(12) . . ?
C24A C23A C28A 116.3(11) . . ?
C23A C24A C25A 119.6(13) . . ?
C23A C24A H24A 120.2 . . ?
C25A C24A H24A 120.2 . . ?
C24A C25A C26A 119.7(13) . . ?
C24A C25A C29A 120.8(14) . . ?
C26A C25A C29A 119.5(14) . . ?
C27A C26A C25A 119.3(13) . . ?
C27A C26A H26A 120.3 . . ?
C25A C26A H26A 120.3 . . ?
C26A C27A C22A 119.2(12) . . ?
C26A C27A C30A 117.8(12) . . ?
C22A C27A C30A 123.1(11) . . ?
C23A C28A H28B 109.5 . . ?
C23A C28A H28A 109.5 . . ?
H28B C28A H28A 109.5 . . ?
C23A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
C25A C29A H29A 109.5 . . ?
C25A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C25A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30A 109.5 . . ?
H30B C30A H30A 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
N3A C31A C32A 135.5(12) . . ?
N3A C31A C41A 117.8(11) . . ?
C32A C31A C41A 106.7(10) . . ?
C33A C32A C42A 118.2(10) . . ?
C33A C32A C31A 135.7(11) . . ?
C42A C32A C31A 106.1(11) . . ?
C32A C33A C34A 117.0(11) . . ?
C32A C33A H33A 121.5 . . ?
C34A C33A H33A 121.5 . . ?
C35A C34A C33A 123.7(13) . . ?
C35A C34A H34A 118.2 . . ?
C33A C34A H34A 118.2 . . ?
C34A C35A C36A 122.6(13) . . ?
C34A C35A H35A 118.7 . . ?
C36A C35A H35A 118.7 . . ?
C42A C36A C37A 115.2(12) . . ?
C42A C36A C35A 115.7(12) . . ?
C37A C36A C35A 128.8(12) . . ?
C38A C37A C36A 120.2(11) . . ?
C38A C37A H37A 119.9 . . ?
C36A C37A H37A 119.9 . . ?
C37A C38A C39A 123.7(12) . . ?
C37A C38A H38A 118.2 . . ?
C39A C38A H38A 118.2 . . ?
C40A C39A C38A 118.3(12) . . ?
C40A C39A H39A 120.9 . . ?
C38A C39A H39A 120.9 . . ?
C39A C40A C42A 117.3(11) . . ?
C39A C40A C41A 134.8(13) . . ?
C42A C40A C41A 107.9(10) . . ?
N4A C41A C40A 135.6(12) . . ?
N4A C41A C31A 117.2(10) . . ?
C40A C41A C31A 107.0(11) . . ?
C36A C42A C40A 125.3(11) . . ?
C36A C42A C32A 122.6(12) . . ?
C40A C42A C32A 112.1(10) . . ?
C48A C43A C44A 121.8(12) . . ?
C48A C43A N3A 121.0(10) . . ?
C44A C43A N3A 117.0(10) . . ?
C45A C44A C43A 118.1(12) . . ?
C45A C44A C49A 120.2(12) . . ?
C43A C44A C49A 121.6(12) . . ?
C44A C45A C46A 123.0(13) . . ?
C44A C45A H45A 118.5 . . ?
C46A C45A H45A 118.5 . . ?
C45A C46A C47A 117.2(14) . . ?
C45A C46A C50A 120.1(14) . . ?
C47A C46A C50A 122.5(14) . . ?
C46A C47A C48A 124.1(14) . . ?
C46A C47A H47A 117.9 . . ?
C48A C47A H47A 117.9 . . ?
C47A C48A C43A 115.6(11) . . ?
C47A C48A C51A 120.2(12) . . ?
C43A C48A C51A 124.1(11) . . ?
C44A C49A H49B 109.5 . . ?
C44A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C44A C49A H49A 109.5 . . ?
H49B C49A H49A 109.5 . . ?
H49C C49A H49A 109.5 . . ?
C46A C50A H50B 109.5 . . ?
C46A C50A H50A 109.5 . . ?
H50B C50A H50A 109.5 . . ?
C46A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
C48A C51A H51A 109.5 . . ?
C48A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
C48A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51C C51A H51B 109.5 . . ?
C53A C52A C57A 124.3(11) . . ?
C53A C52A N4A 117.8(10) . . ?
C57A C52A N4A 117.7(10) . . ?
C52A C53A C54A 116.3(11) . . ?
C52A C53A C58A 123.9(11) . . ?
C54A C53A C58A 119.8(12) . . ?
C55A C54A C53A 121.8(12) . . ?
C55A C54A H54A 119.1 . . ?
C53A C54A H54A 119.1 . . ?
C54A C55A C56A 119.6(12) . . ?
C54A C55A C59A 120.9(13) . . ?
C56A C55A C59A 119.3(13) . . ?
C55A C56A C57A 122.5(12) . . ?
C55A C56A H56A 118.7 . . ?
C57A C56A H56A 118.7 . . ?
C52A C57A C56A 115.2(11) . . ?
C52A C57A C60A 123.9(11) . . ?
C56A C57A C60A 120.8(11) . . ?
C53A C58A H58B 109.5 . . ?
C53A C58A H58A 109.5 . . ?
H58B C58A H58A 109.5 . . ?
C53A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
C55A C59A H59A 109.5 . . ?
C55A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
C55A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59C C59A H59B 109.5 . . ?
C57A C60A H60B 109.5 . . ?
C57A C60A H60A 109.5 . . ?
H60B C60A H60A 109.5 . . ?
C57A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
N1B Ni1B N2B 78.6(4) . . ?
N1B Ni1B N4B 158.4(4) . . ?
N2B Ni1B N4B 100.3(4) . . ?
N1B Ni1B N3B 100.5(4) . . ?
N2B Ni1B N3B 173.6(4) . . ?
N4B Ni1B N3B 78.2(4) . . ?
N1B Ni1B Cl1B 101.5(3) . . ?
N2B Ni1B Cl1B 92.5(3) . . ?
N4B Ni1B Cl1B 100.2(3) . . ?
N3B Ni1B Cl1B 93.9(3) . . ?
Cl3B Al1B Cl2B 112.0(3) . . ?
Cl3B Al1B Cl4B 109.1(3) . . ?
Cl2B Al1B Cl4B 111.1(3) . . ?
Cl3B Al1B Cl5B 108.5(3) . . ?
Cl2B Al1B Cl5B 107.8(3) . . ?
Cl4B Al1B Cl5B 108.3(3) . . ?
C1B N1B C13B 116.0(10) . . ?
C1B N1B Ni1B 112.6(8) . . ?
C13B N1B Ni1B 131.4(7) . . ?
C11B N2B C22B 115.9(11) . . ?
C11B N2B Ni1B 111.6(8) . . ?
C22B N2B Ni1B 132.5(8) . . ?
C31B N3B C43B 117.8(10) . . ?
C31B N3B Ni1B 110.4(8) . . ?
C43B N3B Ni1B 131.8(7) . . ?
C41B N4B C52B 116.1(10) . . ?
C41B N4B Ni1B 112.8(8) . . ?
C52B N4B Ni1B 131.0(8) . . ?
N1B C1B C2B 136.2(12) . . ?
N1B C1B C11B 116.8(10) . . ?
C2B C1B C11B 106.9(10) . . ?
C12B C2B C3B 117.3(12) . . ?
C12B C2B C1B 106.0(11) . . ?
C3B C2B C1B 136.7(12) . . ?
C4B C3B C2B 121.0(14) . . ?
C4B C3B H3B 119.5 . . ?
C2B C3B H3B 119.5 . . ?
C3B C4B C5B 120.6(14) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C6B C5B C4B 121.1(13) . . ?
C6B C5B H5B 119.5 . . ?
C4B C5B H5B 119.5 . . ?
C5B C6B C7B 126.4(14) . . ?
C5B C6B C12B 118.4(13) . . ?
C7B C6B C12B 115.2(14) . . ?
C8B C7B C6B 120.2(14) . . ?
C8B C7B H7B 119.9 . . ?
C6B C7B H7B 119.9 . . ?
C7B C8B C9B 122.2(15) . . ?
C7B C8B H8B 118.9 . . ?
C9B C8B H8B 118.9 . . ?
C10B C9B C8B 121.2(15) . . ?
C10B C9B H9B 119.4 . . ?
C8B C9B H9B 119.4 . . ?
C9B C10B C12B 115.9(13) . . ?
C9B C10B C11B 138.5(14) . . ?
C12B C10B C11B 105.5(12) . . ?
N2B C11B C10B 134.1(12) . . ?
N2B C11B C1B 116.7(11) . . ?
C10B C11B C1B 108.2(10) . . ?
C6B C12B C2B 121.5(13) . . ?
C6B C12B C10B 125.1(13) . . ?
C2B C12B C10B 113.4(12) . . ?
C18B C13B C14B 122.3(10) . . ?
C18B C13B N1B 118.2(10) . . ?
C14B C13B N1B 119.3(10) . . ?
C15B C14B C13B 117.5(11) . . ?
C15B C14B C19B 119.7(10) . . ?
C13B C14B C19B 122.8(10) . . ?
C14B C15B C16B 122.8(12) . . ?
C14B C15B H15B 118.6 . . ?
C16B C15B H15B 118.6 . . ?
C17B C16B C15B 117.2(12) . . ?
C17B C16B C20B 120.7(12) . . ?
C15B C16B C20B 122.1(12) . . ?
C16B C17B C18B 123.8(12) . . ?
C16B C17B H17B 118.1 . . ?
C18B C17B H17B 118.1 . . ?
C13B C18B C17B 116.2(11) . . ?
C13B C18B C21B 122.6(11) . . ?
C17B C18B C21B 121.2(11) . . ?
C14B C19B H19F 109.5 . . ?
C14B C19B H19D 109.5 . . ?
H19F C19B H19D 109.5 . . ?
C14B C19B H19E 109.5 . . ?
H19F C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C16B C20B H20D 109.5 . . ?
C16B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
C16B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20F C20B H20E 109.5 . . ?
C18B C21B H21F 109.5 . . ?
C18B C21B H21D 109.5 . . ?
H21F C21B H21D 109.5 . . ?
C18B C21B H21E 109.5 . . ?
H21F C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C23B C22B C27B 123.9(11) . . ?
C23B C22B N2B 114.3(10) . . ?
C27B C22B N2B 121.8(11) . . ?
C22B C23B C24B 118.2(12) . . ?
C22B C23B C28B 121.5(11) . . ?
C24B C23B C28B 120.3(11) . . ?
C23B C24B C25B 118.2(13) . . ?
C23B C24B H24B 120.9 . . ?
C25B C24B H24B 120.9 . . ?
C26B C25B C24B 120.9(13) . . ?
C26B C25B C29B 120.9(13) . . ?
C24B C25B C29B 118.1(13) . . ?
C25B C26B C27B 123.2(13) . . ?
C25B C26B H26B 118.4 . . ?
C27B C26B H26B 118.4 . . ?
C26B C27B C22B 115.6(12) . . ?
C26B C27B C30B 118.8(12) . . ?
C22B C27B C30B 125.6(12) . . ?
C23B C28B H28D 109.5 . . ?
C23B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
C23B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28F C28B H28E 109.5 . . ?
C25B C29B H29D 109.5 . . ?
C25B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
C25B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29F C29B H29E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30F C30B H30E 109.5 . . ?
C27B C30B H30D 109.5 . . ?
H30F C30B H30D 109.5 . . ?
H30E C30B H30D 109.5 . . ?
N3B C31B C41B 117.8(11) . . ?
N3B C31B C32B 133.0(11) . . ?
C41B C31B C32B 108.7(10) . . ?
C33B C32B C42B 119.5(12) . . ?
C33B C32B C31B 135.6(11) . . ?
C42B C32B C31B 104.9(11) . . ?
C32B C33B C34B 118.9(11) . . ?
C32B C33B H33B 120.5 . . ?
C34B C33B H33B 120.5 . . ?
C35B C34B C33B 120.7(13) . . ?
C35B C34B H34B 119.6 . . ?
C33B C34B H34B 119.6 . . ?
C34B C35B C36B 121.6(13) . . ?
C34B C35B H35B 119.2 . . ?
C36B C35B H35B 119.2 . . ?
C42B C36B C37B 119.1(14) . . ?
C42B C36B C35B 114.9(12) . . ?
C37B C36B C35B 126.0(13) . . ?
C38B C37B C36B 118.7(13) . . ?
C38B C37B H37B 120.6 . . ?
C36B C37B H37B 120.6 . . ?
C37B C38B C39B 121.8(14) . . ?
C37B C38B H38B 119.1 . . ?
C39B C38B H38B 119.1 . . ?
C40B C39B C38B 120.4(14) . . ?
C40B C39B H39B 119.8 . . ?
C38B C39B H39B 119.8 . . ?
C39B C40B C42B 119.1(12) . . ?
C39B C40B C41B 135.8(14) . . ?
C42B C40B C41B 105.1(10) . . ?
N4B C41B C31B 117.8(11) . . ?
N4B C41B C40B 135.4(13) . . ?
C31B C41B C40B 106.3(11) . . ?
C32B C42B C36B 124.2(13) . . ?
C32B C42B C40B 115.0(11) . . ?
C36B C42B C40B 120.7(12) . . ?
C44B C43B C48B 122.3(11) . . ?
C44B C43B N3B 116.1(10) . . ?
C48B C43B N3B 121.6(10) . . ?
C43B C44B C45B 117.7(11) . . ?
C43B C44B C49B 121.1(11) . . ?
C45B C44B C49B 120.9(11) . . ?
C46B C45B C44B 122.5(12) . . ?
C46B C45B H45B 118.7 . . ?
C44B C45B H45B 118.7 . . ?
C45B C46B C47B 118.0(11) . . ?
C45B C46B C50B 119.9(12) . . ?
C47B C46B C50B 122.1(11) . . ?
C46B C47B C48B 123.0(11) . . ?
C46B C47B H47B 118.5 . . ?
C48B C47B H47B 118.5 . . ?
C47B C48B C43B 116.3(11) . . ?
C47B C48B C51B 120.5(12) . . ?
C43B C48B C51B 122.9(10) . . ?
C44B C49B H49F 109.5 . . ?
C44B C49B H49E 109.5 . . ?
H49F C49B H49E 109.5 . . ?
C44B C49B H49D 109.5 . . ?
H49F C49B H49D 109.5 . . ?
H49E C49B H49D 109.5 . . ?
C46B C50B H50F 109.5 . . ?
C46B C50B H50E 109.5 . . ?
H50F C50B H50E 109.5 . . ?
C46B C50B H50D 109.5 . . ?
H50F C50B H50D 109.5 . . ?
H50E C50B H50D 109.5 . . ?
C48B C51B H51F 109.5 . . ?
C48B C51B H51D 109.5 . . ?
H51F C51B H51D 109.5 . . ?
C48B C51B H51E 109.5 . . ?
H51F C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C57B C52B C53B 124.3(11) . . ?
C57B C52B N4B 119.4(11) . . ?
C53B C52B N4B 116.3(10) . . ?
C54B C53B C52B 117.2(11) . . ?
C54B C53B C58B 119.5(12) . . ?
C52B C53B C58B 123.3(12) . . ?
C55B C54B C53B 122.2(14) . . ?
C55B C54B H54B 118.9 . . ?
C53B C54B H54B 118.9 . . ?
C54B C55B C56B 117.4(13) . . ?
C54B C55B C59B 120.6(14) . . ?
C56B C55B C59B 122.0(13) . . ?
C57B C56B C55B 124.1(13) . . ?
C57B C56B H56B 117.9 . . ?
C55B C56B H56B 117.9 . . ?
C52B C57B C56B 114.6(13) . . ?
C52B C57B C60B 123.0(12) . . ?
C56B C57B C60B 122.2(12) . . ?
C53B C58B H58D 109.5 . . ?
C53B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
C53B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58F C58B H58E 109.5 . . ?
C55B C59B H59F 109.5 . . ?
C55B C59B H59D 109.5 . . ?
H59F C59B H59D 109.5 . . ?
C55B C59B H59E 109.5 . . ?
H59F C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C57B C60B H60E 109.5 . . ?
C57B C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C57B C60B H60D 109.5 . . ?
H60E C60B H60D 109.5 . . ?
H60F C60B H60D 109.5 . . ?
Cl1 C1 Cl2 115.7(11) . . ?
Cl1 C1 H1A 108.4 . . ?
Cl2 C1 H1A 108.4 . . ?
Cl1 C1 H1B 108.4 . . ?
Cl2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
Cl3 C2 Cl4 110.8(10) . . ?
Cl3 C2 H2C 109.5 . . ?
Cl4 C2 H2C 109.5 . . ?
Cl3 C2 H2D 109.5 . . ?
Cl4 C2 H2D 109.5 . . ?
H2C C2 H2D 108.1 . . ?
Cl5 C3 Cl6 107.5(9) . . ?
Cl5 C3 H3D 110.2 . . ?
Cl6 C3 H3D 110.2 . . ?
Cl5 C3 H3C 110.2 . . ?
Cl6 C3 H3C 110.2 . . ?
H3D C3 H3C 108.5 . . ?

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
C13A N1A C1A C2A 6(2) . . . . ?
Ni1A N1A C1A C2A -178.4(12) . . . . ?
C13A N1A C1A C11A -168.3(10) . . . . ?
Ni1A N1A C1A C11A 7.5(13) . . . . ?
N1A C1A C2A C3A 6(3) . . . . ?
C11A C1A C2A C3A -179.5(16) . . . . ?
N1A C1A C2A C12A -174.6(13) . . . . ?
C11A C1A C2A C12A -0.1(14) . . . . ?
C12A C2A C3A C4A -1(2) . . . . ?
C1A C2A C3A C4A 178.6(15) . . . . ?
C2A C3A C4A C5A 2(2) . . . . ?
C3A C4A C5A C6A -3(2) . . . . ?
C4A C5A C6A C7A 177.8(14) . . . . ?
C4A C5A C6A C12A 1(2) . . . . ?
C12A C6A C7A C8A -7(2) . . . . ?
C5A C6A C7A C8A 176.1(14) . . . . ?
C6A C7A C8A C9A 9(2) . . . . ?
C7A C8A C9A C10A -4(2) . . . . ?
C8A C9A C10A C12A -1.7(19) . . . . ?
C8A C9A C10A C11A -177.6(14) . . . . ?
C22A N2A C11A C10A -1(2) . . . . ?
Ni1A N2A C11A C10A -179.4(13) . . . . ?
C22A N2A C11A C1A 171.1(10) . . . . ?
Ni1A N2A C11A C1A -7.1(13) . . . . ?
C9A C10A C11A N2A -9(3) . . . . ?
C12A C10A C11A N2A 174.4(14) . . . . ?
C9A C10A C11A C1A 178.0(13) . . . . ?
C12A C10A C11A C1A 1.7(13) . . . . ?
N1A C1A C11A N2A 0.1(16) . . . . ?
C2A C1A C11A N2A -175.5(11) . . . . ?
N1A C1A C11A C10A 174.6(11) . . . . ?
C2A C1A C11A C10A -1.0(14) . . . . ?
C7A C6A C12A C2A -176.5(13) . . . . ?
C5A C6A C12A C2A 1(2) . . . . ?
C7A C6A C12A C10A 2(2) . . . . ?
C5A C6A C12A C10A 178.9(12) . . . . ?
C3A C2A C12A C6A -1(2) . . . . ?
C1A C2A C12A C6A 179.7(12) . . . . ?
C3A C2A C12A C10A -179.2(12) . . . . ?
C1A C2A C12A C10A 1.2(15) . . . . ?
C9A C10A C12A C6A 3(2) . . . . ?
C11A C10A C12A C6A 179.6(12) . . . . ?
C9A C10A C12A C2A -178.7(12) . . . . ?
C11A C10A C12A C2A -1.9(15) . . . . ?
C1A N1A C13A C18A 84.8(14) . . . . ?
Ni1A N1A C13A C18A -90.1(14) . . . . ?
C1A N1A C13A C14A -94.8(14) . . . . ?
Ni1A N1A C13A C14A 90.3(13) . . . . ?
C18A C13A C14A C15A -0.7(19) . . . . ?
N1A C13A C14A C15A 178.8(11) . . . . ?
C18A C13A C14A C19A -176.1(13) . . . . ?
N1A C13A C14A C19A 3.4(18) . . . . ?
C13A C14A C15A C16A 2.9(19) . . . . ?
C19A C14A C15A C16A 178.3(13) . . . . ?
C14A C15A C16A C17A -4(2) . . . . ?
C14A C15A C16A C20A 177.9(13) . . . . ?
C15A C16A C17A C18A 3(2) . . . . ?
C20A C16A C17A C18A -178.8(15) . . . . ?
C14A C13A C18A C17A 0(2) . . . . ?
N1A C13A C18A C17A -179.6(12) . . . . ?
C14A C13A C18A C21A 176.9(13) . . . . ?
N1A C13A C18A C21A -2.6(19) . . . . ?
C16A C17A C18A C13A -1(2) . . . . ?
C16A C17A C18A C21A -178.2(14) . . . . ?
C11A N2A C22A C23A 90.4(14) . . . . ?
Ni1A N2A C22A C23A -92.0(14) . . . . ?
C11A N2A C22A C27A -88.0(13) . . . . ?
Ni1A N2A C22A C27A 89.7(13) . . . . ?
C27A C22A C23A C24A -4(2) . . . . ?
N2A C22A C23A C24A 177.9(11) . . . . ?
C27A C22A C23A C28A 175.0(12) . . . . ?
N2A C22A C23A C28A -3(2) . . . . ?
C22A C23A C24A C25A 3(2) . . . . ?
C28A C23A C24A C25A -176.4(12) . . . . ?
C23A C24A C25A C26A 0(2) . . . . ?
C23A C24A C25A C29A -179.4(14) . . . . ?
C24A C25A C26A C27A -1(2) . . . . ?
C29A C25A C26A C27A 178.4(14) . . . . ?
C25A C26A C27A C22A -0.5(19) . . . . ?
C25A C26A C27A C30A 177.2(12) . . . . ?
C23A C22A C27A C26A 2.8(19) . . . . ?
N2A C22A C27A C26A -178.9(11) . . . . ?
C23A C22A C27A C30A -174.8(12) . . . . ?
N2A C22A C27A C30A 3.5(17) . . . . ?
C43A N3A C31A C32A -11.2(19) . . . . ?
Ni1A N3A C31A C32A 168.5(12) . . . . ?
C43A N3A C31A C41A 167.6(9) . . . . ?
Ni1A N3A C31A C41A -12.7(12) . . . . ?
N3A C31A C32A C33A -3(3) . . . . ?
C41A C31A C32A C33A 178.4(13) . . . . ?
N3A C31A C32A C42A 174.8(13) . . . . ?
C41A C31A C32A C42A -4.1(12) . . . . ?
C42A C32A C33A C34A 0.6(17) . . . . ?
C31A C32A C33A C34A 177.8(13) . . . . ?
C32A C33A C34A C35A 1(2) . . . . ?
C33A C34A C35A C36A -4(2) . . . . ?
C34A C35A C36A C42A 6(2) . . . . ?
C34A C35A C36A C37A -179.9(13) . . . . ?
C42A C36A C37A C38A -3.6(18) . . . . ?
C35A C36A C37A C38A -177.3(14) . . . . ?
C36A C37A C38A C39A 2(2) . . . . ?
C37A C38A C39A C40A 0(2) . . . . ?
C38A C39A C40A C42A -1.3(17) . . . . ?
C38A C39A C40A C41A 179.3(13) . . . . ?
C52A N4A C41A C40A 7(2) . . . . ?
Ni1A N4A C41A C40A -175.0(12) . . . . ?
C52A N4A C41A C31A -168.6(9) . . . . ?
Ni1A N4A C41A C31A 9.8(13) . . . . ?
C39A C40A C41A N4A 0(3) . . . . ?
C42A C40A C41A N4A -179.5(14) . . . . ?
C39A C40A C41A C31A 175.5(13) . . . . ?
C42A C40A C41A C31A -4.0(13) . . . . ?
N3A C31A C41A N4A 2.4(16) . . . . ?
C32A C31A C41A N4A -178.4(11) . . . . ?
N3A C31A C41A C40A -174.1(10) . . . . ?
C32A C31A C41A C40A 5.1(12) . . . . ?
C37A C36A C42A C40A 2.7(18) . . . . ?
C35A C36A C42A C40A 177.2(12) . . . . ?
C37A C36A C42A C32A -179.6(11) . . . . ?
C35A C36A C42A C32A -5.1(18) . . . . ?
C39A C40A C42A C36A -0.2(18) . . . . ?
C41A C40A C42A C36A 179.3(11) . . . . ?
C39A C40A C42A C32A -178.1(10) . . . . ?
C41A C40A C42A C32A 1.4(14) . . . . ?
C33A C32A C42A C36A 1.9(17) . . . . ?
C31A C32A C42A C36A -176.1(11) . . . . ?
C33A C32A C42A C40A 179.8(11) . . . . ?
C31A C32A C42A C40A 1.8(13) . . . . ?
C31A N3A C43A C48A 89.4(14) . . . . ?
Ni1A N3A C43A C48A -90.3(13) . . . . ?
C31A N3A C43A C44A -85.7(13) . . . . ?
Ni1A N3A C43A C44A 94.6(13) . . . . ?
C48A C43A C44A C45A 3.1(19) . . . . ?
N3A C43A C44A C45A 178.2(12) . . . . ?
C48A C43A C44A C49A -173.8(13) . . . . ?
N3A C43A C44A C49A 1.3(19) . . . . ?
C43A C44A C45A C46A -1(2) . . . . ?
C49A C44A C45A C46A 175.5(15) . . . . ?
C44A C45A C46A C47A -1(2) . . . . ?
C44A C45A C46A C50A -175.3(14) . . . . ?
C45A C46A C47A C48A 1(2) . . . . ?
C50A C46A C47A C48A 175.8(13) . . . . ?
C46A C47A C48A C43A 0(2) . . . . ?
C46A C47A C48A C51A -177.1(13) . . . . ?
C44A C43A C48A C47A -2.5(17) . . . . ?
N3A C43A C48A C47A -177.4(11) . . . . ?
C44A C43A C48A C51A 174.8(12) . . . . ?
N3A C43A C48A C51A -0.1(19) . . . . ?
C41A N4A C52A C53A 83.2(14) . . . . ?
Ni1A N4A C52A C53A -94.9(11) . . . . ?
C41A N4A C52A C57A -92.3(13) . . . . ?
Ni1A N4A C52A C57A 89.6(13) . . . . ?
C57A C52A C53A C54A -5.9(18) . . . . ?
N4A C52A C53A C54A 179.0(10) . . . . ?
C57A C52A C53A C58A 175.0(12) . . . . ?
N4A C52A C53A C58A -0.1(18) . . . . ?
C52A C53A C54A C55A 3.6(18) . . . . ?
C58A C53A C54A C55A -177.3(13) . . . . ?
C53A C54A C55A C56A -1(2) . . . . ?
C53A C54A C55A C59A -176.9(12) . . . . ?
C54A C55A C56A C57A 0.9(19) . . . . ?
C59A C55A C56A C57A 176.6(12) . . . . ?
C53A C52A C57A C56A 5.4(18) . . . . ?
N4A C52A C57A C56A -179.4(10) . . . . ?
C53A C52A C57A C60A -174.1(11) . . . . ?
N4A C52A C57A C60A 1.0(18) . . . . ?
C55A C56A C57A C52A -2.8(17) . . . . ?
C55A C56A C57A C60A 176.8(12) . . . . ?
C13B N1B C1B C2B 5(2) . . . . ?
Ni1B N1B C1B C2B -175.6(12) . . . . ?
C13B N1B C1B C11B -170.4(10) . . . . ?
Ni1B N1B C1B C11B 9.0(14) . . . . ?
N1B C1B C2B C12B -177.7(15) . . . . ?
C11B C1B C2B C12B -1.9(13) . . . . ?
N1B C1B C2B C3B 3(3) . . . . ?
C11B C1B C2B C3B 178.8(14) . . . . ?
C12B C2B C3B C4B -1.8(19) . . . . ?
C1B C2B C3B C4B 177.3(14) . . . . ?
C2B C3B C4B C5B 1(2) . . . . ?
C3B C4B C5B C6B 1(2) . . . . ?
C4B C5B C6B C7B 179.2(15) . . . . ?
C4B C5B C6B C12B -2(2) . . . . ?
C5B C6B C7B C8B 178.0(15) . . . . ?
C12B C6B C7B C8B -1(2) . . . . ?
C6B C7B C8B C9B 5(3) . . . . ?
C7B C8B C9B C10B -5(2) . . . . ?
C8B C9B C10B C12B 2(2) . . . . ?
C8B C9B C10B C11B -173.8(16) . . . . ?
C22B N2B C11B C10B -3(2) . . . . ?
Ni1B N2B C11B C10B 174.6(12) . . . . ?
C22B N2B C11B C1B 163.8(10) . . . . ?
Ni1B N2B C11B C1B -18.1(13) . . . . ?
C9B C10B C11B N2B -14(3) . . . . ?
C12B C10B C11B N2B 169.6(14) . . . . ?
C9B C10B C11B C1B 177.5(16) . . . . ?
C12B C10B C11B C1B 1.5(14) . . . . ?
N1B C1B C11B N2B 6.5(17) . . . . ?
C2B C1B C11B N2B -170.2(11) . . . . ?
N1B C1B C11B C10B 176.9(11) . . . . ?
C2B C1B C11B C10B 0.2(13) . . . . ?
C5B C6B C12B C2B 0(2) . . . . ?
C7B C6B C12B C2B 179.8(13) . . . . ?
C5B C6B C12B C10B 179.0(13) . . . . ?
C7B C6B C12B C10B -2(2) . . . . ?
C3B C2B C12B C6B 1(2) . . . . ?
C1B C2B C12B C6B -178.2(12) . . . . ?
C3B C2B C12B C10B -177.5(11) . . . . ?
C1B C2B C12B C10B 3.1(16) . . . . ?
C9B C10B C12B C6B 1(2) . . . . ?
C11B C10B C12B C6B 178.4(13) . . . . ?
C9B C10B C12B C2B -180.0(12) . . . . ?
C11B C10B C12B C2B -2.9(16) . . . . ?
C1B N1B C13B C18B -95.4(13) . . . . ?
Ni1B N1B C13B C18B 85.4(13) . . . . ?
C1B N1B C13B C14B 80.4(14) . . . . ?
Ni1B N1B C13B C14B -98.8(12) . . . . ?
C18B C13B C14B C15B -6.4(18) . . . . ?
N1B C13B C14B C15B 177.9(11) . . . . ?
C18B C13B C14B C19B 175.3(12) . . . . ?
N1B C13B C14B C19B -0.4(17) . . . . ?
C13B C14B C15B C16B 2.5(19) . . . . ?
C19B C14B C15B C16B -179.1(12) . . . . ?
C14B C15B C16B C17B 1.6(19) . . . . ?
C14B C15B C16B C20B -178.2(12) . . . . ?
C15B C16B C17B C18B -2.3(19) . . . . ?
C20B C16B C17B C18B 177.5(12) . . . . ?
C14B C13B C18B C17B 5.7(18) . . . . ?
N1B C13B C18B C17B -178.6(10) . . . . ?
C14B C13B C18B C21B -174.4(11) . . . . ?
N1B C13B C18B C21B 1.3(18) . . . . ?
C16B C17B C18B C13B -1.3(18) . . . . ?
C16B C17B C18B C21B 178.9(11) . . . . ?
C11B N2B C22B C23B -95.2(13) . . . . ?
Ni1B N2B C22B C23B 87.2(13) . . . . ?
C11B N2B C22B C27B 83.9(15) . . . . ?
Ni1B N2B C22B C27B -93.7(14) . . . . ?
C27B C22B C23B C24B 1(2) . . . . ?
N2B C22B C23B C24B -180.0(12) . . . . ?
C27B C22B C23B C28B -175.8(12) . . . . ?
N2B C22B C23B C28B 3.3(17) . . . . ?
C22B C23B C24B C25B -1(2) . . . . ?
C28B C23B C24B C25B 176.3(14) . . . . ?
C23B C24B C25B C26B 1(3) . . . . ?
C23B C24B C25B C29B -179.8(15) . . . . ?
C24B C25B C26B C27B -2(3) . . . . ?
C29B C25B C26B C27B 178.9(15) . . . . ?
C25B C26B C27B C22B 2(2) . . . . ?
C25B C26B C27B C30B -176.7(15) . . . . ?
C23B C22B C27B C26B -1.7(19) . . . . ?
N2B C22B C27B C26B 179.3(11) . . . . ?
C23B C22B C27B C30B 177.2(13) . . . . ?
N2B C22B C27B C30B -2(2) . . . . ?
C43B N3B C31B C41B 165.3(10) . . . . ?
Ni1B N3B C31B C41B -13.5(13) . . . . ?
C43B N3B C31B C32B -6(2) . . . . ?
Ni1B N3B C31B C32B 175.4(12) . . . . ?
N3B C31B C32B C33B -9(3) . . . . ?
C41B C31B C32B C33B 179.4(14) . . . . ?
N3B C31B C32B C42B 171.7(13) . . . . ?
C41B C31B C32B C42B 0.1(14) . . . . ?
C42B C32B C33B C34B 0.8(18) . . . . ?
C31B C32B C33B C34B -178.5(14) . . . . ?
C32B C33B C34B C35B -1.8(19) . . . . ?
C33B C34B C35B C36B 0(2) . . . . ?
C34B C35B C36B C42B 2.5(18) . . . . ?
C34B C35B C36B C37B -176.9(13) . . . . ?
C42B C36B C37B C38B 3.2(19) . . . . ?
C35B C36B C37B C38B -177.4(12) . . . . ?
C36B C37B C38B C39B -2(2) . . . . ?
C37B C38B C39B C40B -2(2) . . . . ?
C38B C39B C40B C42B 4.5(19) . . . . ?
C38B C39B C40B C41B -179.1(14) . . . . ?
C52B N4B C41B C31B -163.7(10) . . . . ?
Ni1B N4B C41B C31B 12.2(13) . . . . ?
C52B N4B C41B C40B 7(2) . . . . ?
Ni1B N4B C41B C40B -177.5(12) . . . . ?
N3B C31B C41B N4B 1.3(17) . . . . ?
C32B C31B C41B N4B 174.4(11) . . . . ?
N3B C31B C41B C40B -171.7(11) . . . . ?
C32B C31B C41B C40B 1.4(13) . . . . ?
C39B C40B C41B N4B 10(3) . . . . ?
C42B C40B C41B N4B -173.4(14) . . . . ?
C39B C40B C41B C31B -179.0(15) . . . . ?
C42B C40B C41B C31B -2.3(13) . . . . ?
C33B C32B C42B C36B 2.1(19) . . . . ?
C31B C32B C42B C36B -178.5(12) . . . . ?
C33B C32B C42B C40B 178.9(11) . . . . ?
C31B C32B C42B C40B -1.6(15) . . . . ?
C37B C36B C42B C32B 175.8(12) . . . . ?
C35B C36B C42B C32B -3.6(18) . . . . ?
C37B C36B C42B C40B -0.8(18) . . . . ?
C35B C36B C42B C40B 179.7(11) . . . . ?
C39B C40B C42B C32B 179.9(12) . . . . ?
C41B C40B C42B C32B 2.5(14) . . . . ?
C39B C40B C42B C36B -3.1(18) . . . . ?
C41B C40B C42B C36B 179.5(11) . . . . ?
C31B N3B C43B C44B -94.5(13) . . . . ?
Ni1B N3B C43B C44B 84.0(13) . . . . ?
C31B N3B C43B C48B 83.7(14) . . . . ?
Ni1B N3B C43B C48B -97.8(13) . . . . ?
C48B C43B C44B C45B -5.6(17) . . . . ?
N3B C43B C44B C45B 172.6(10) . . . . ?
C48B C43B C44B C49B -179.9(11) . . . . ?
N3B C43B C44B C49B -1.7(16) . . . . ?
C43B C44B C45B C46B 3.7(18) . . . . ?
C49B C44B C45B C46B 178.0(12) . . . . ?
C44B C45B C46B C47B 0(2) . . . . ?
C44B C45B C46B C50B 179.7(12) . . . . ?
C45B C46B C47B C48B -2(2) . . . . ?
C50B C46B C47B C48B 178.3(12) . . . . ?
C46B C47B C48B C43B 0.2(18) . . . . ?
C46B C47B C48B C51B -173.7(12) . . . . ?
C44B C43B C48B C47B 3.7(17) . . . . ?
N3B C43B C48B C47B -174.4(10) . . . . ?
C44B C43B C48B C51B 177.4(11) . . . . ?
N3B C43B C48B C51B -0.7(18) . . . . ?
C41B N4B C52B C57B -94.6(14) . . . . ?
Ni1B N4B C52B C57B 90.5(14) . . . . ?
C41B N4B C52B C53B 85.9(14) . . . . ?
Ni1B N4B C52B C53B -89.1(13) . . . . ?
C57B C52B C53B C54B -1(2) . . . . ?
N4B C52B C53B C54B 178.1(12) . . . . ?
C57B C52B C53B C58B 178.7(13) . . . . ?
N4B C52B C53B C58B -1.8(18) . . . . ?
C52B C53B C54B C55B 0(2) . . . . ?
C58B C53B C54B C55B 179.6(14) . . . . ?
C53B C54B C55B C56B 3(2) . . . . ?
C53B C54B C55B C59B -177.0(15) . . . . ?
C54B C55B C56B C57B -4(2) . . . . ?
C59B C55B C56B C57B 175.9(15) . . . . ?
C53B C52B C57B C56B 0(2) . . . . ?
N4B C52B C57B C56B -179.0(11) . . . . ?
C53B C52B C57B C60B -175.3(12) . . . . ?
N4B C52B C57B C60B 5.2(19) . . . . ?
C55B C56B C57B C52B 2(2) . . . . ?
C55B C56B C57B C60B 177.9(14) . . . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.100



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.417 0.145 0.467 109 47 ' '
2 0.719 0.180 0.933 249 111 ' '
3 0.365 0.395 0.631 12 4 ' '
4 0.870 0.392 0.122 12 5 ' '
5 0.281 0.680 0.067 249 111 ' '
6 0.583 0.645 0.533 109 46 ' '
7 0.130 0.892 0.878 12 5 ' '
8 0.635 0.895 0.369 12 4 ' '
_platon_squeeze_details          
;
;





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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1546751'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C90 H84 Cl5 N6 Ni3, Al Cl4'
_chemical_formula_sum            'C90 H84 Al Cl9 N6 Ni3'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         1771.79

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'
Al Al 0.0645 0.0514 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.507(3)
_cell_length_b                   16.966(3)
_cell_length_c                   19.647(4)
_cell_angle_alpha                112.115(9)
_cell_angle_beta                 101.465(10)
_cell_angle_gamma                100.432(11)
_cell_volume                     4212.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    68728
_cell_measurement_theta_min      1.17
_cell_measurement_theta_max      25.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.009
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68728
_diffrn_reflns_av_unetI/netI     0.1249
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.170
_diffrn_reflns_theta_max         25.204
_diffrn_reflns_theta_full        25.204
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             14755
_reflns_number_gt                8407
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1206P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14755
_refine_ls_number_parameters     1010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.2102
_refine_ls_wR_factor_gt          0.1550
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.40005(6) 0.93648(5) 0.24259(5) 0.0222(2) Uani 1 1 d . . . . .
Ni2 Ni 0.31645(6) 0.73925(5) 0.20744(5) 0.0224(2) Uani 1 1 d . . . . .
Ni3 Ni 0.34522(6) 0.79267(5) 0.07741(4) 0.0226(2) Uani 1 1 d . . . . .
Cl1 Cl 0.46887(11) 0.81346(10) 0.19151(9) 0.0241(4) Uani 1 1 d . . . . .
Cl2 Cl 0.37120(11) 0.86811(10) 0.32754(9) 0.0256(4) Uani 1 1 d . . . . .
Cl3 Cl 0.23956(11) 0.83265(10) 0.16028(8) 0.0228(4) Uani 1 1 d . . . . .
Cl4 Cl 0.40859(11) 0.95123(11) 0.12596(9) 0.0268(4) Uani 1 1 d . . . . .
Cl5 Cl 0.28262(11) 0.64778(10) 0.07263(9) 0.0268(4) Uani 1 1 d . . . . .
N1 N 0.3448(4) 1.0447(3) 0.2853(3) 0.0226(12) Uani 1 1 d . . . . .
N2 N 0.5301(3) 1.0303(3) 0.3199(3) 0.0231(12) Uani 1 1 d . . . . .
N3 N 0.3682(4) 0.6458(3) 0.2381(3) 0.0234(12) Uani 1 1 d . . . . .
N4 N 0.1934(3) 0.6845(3) 0.2329(3) 0.0218(12) Uani 1 1 d . . . . .
N5 N 0.2436(4) 0.7657(3) -0.0255(3) 0.0219(12) Uani 1 1 d . . . . .
N6 N 0.4350(4) 0.7689(3) 0.0049(3) 0.0243(12) Uani 1 1 d . . . . .
C1 C 0.4110(4) 1.1113(4) 0.3386(4) 0.0242(15) Uani 1 1 d . . . . .
C2 C 0.4133(5) 1.2016(4) 0.3894(4) 0.0258(15) Uani 1 1 d . . . . .
C3 C 0.3449(5) 1.2439(5) 0.4041(4) 0.0360(18) Uani 1 1 d . . . . .
H3 H 0.2775 1.2147 0.3773 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3751(6) 1.3330(5) 0.4602(4) 0.0402(19) Uani 1 1 d . . . . .
H4 H 0.3264 1.3624 0.4715 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4711(5) 1.3783(5) 0.4987(4) 0.0344(18) Uani 1 1 d . . . . .
H5 H 0.4889 1.4388 0.5345 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5437(5) 1.3344(4) 0.4849(4) 0.0270(16) Uani 1 1 d . . . . .
C7 C 0.6468(5) 1.3713(5) 0.5191(4) 0.0344(18) Uani 1 1 d . . . . .
H7 H 0.6727 1.4323 0.5537 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7090(5) 1.3200(4) 0.5026(4) 0.0321(17) Uani 1 1 d . . . . .
H8 H 0.7774 1.3464 0.5271 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6759(5) 1.2295(5) 0.4509(4) 0.0314(17) Uani 1 1 d . . . . .
H9 H 0.7208 1.1952 0.4412 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5768(4) 1.1919(4) 0.4147(4) 0.0234(15) Uani 1 1 d . . . . .
C11 C 0.5150(4) 1.1051(4) 0.3574(4) 0.0235(15) Uani 1 1 d . . . . .
C12 C 0.5123(5) 1.2460(4) 0.4322(3) 0.0252(15) Uani 1 1 d . . . . .
C13 C 0.2479(4) 1.0539(4) 0.2608(4) 0.0245(15) Uani 1 1 d . . . . .
C14 C 0.2332(5) 1.0956(4) 0.2116(4) 0.0290(16) Uani 1 1 d . . . . .
C15 C 0.1384(5) 1.1011(5) 0.1872(4) 0.0369(19) Uani 1 1 d . . . . .
H15 H 0.1266 1.1295 0.1542 0.044 Uiso 1 1 calc R U . . .
C16 C 0.0618(5) 1.0677(5) 0.2085(4) 0.0349(18) Uani 1 1 d . . . . .
C17 C 0.0801(5) 1.0287(5) 0.2584(4) 0.0366(18) Uani 1 1 d . . . . .
H17 H 0.0276 1.0063 0.2743 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1721(5) 1.0210(4) 0.2859(4) 0.0299(17) Uani 1 1 d . . . . .
C19 C 0.3145(5) 1.1359(5) 0.1865(4) 0.0402(19) Uani 1 1 d . . . . .
H19A H 0.2860 1.1499 0.1443 0.060 Uiso 1 1 calc R U . . .
H19B H 0.3520 1.0936 0.1690 0.060 Uiso 1 1 calc R U . . .
H19C H 0.3581 1.1903 0.2298 0.060 Uiso 1 1 calc R U . . .
C20 C -0.0388(5) 1.0773(6) 0.1822(5) 0.054(2) Uani 1 1 d . . . . .
H20A H -0.0445 1.1330 0.2191 0.081 Uiso 1 1 calc R U . . .
H20B H -0.0885 1.0274 0.1788 0.081 Uiso 1 1 calc R U . . .
H20C H -0.0487 1.0779 0.1316 0.081 Uiso 1 1 calc R U . . .
C21 C 0.1898(5) 0.9832(5) 0.3440(4) 0.0392(19) Uani 1 1 d . . . . .
H21A H 0.1281 0.9648 0.3545 0.059 Uiso 1 1 calc R U . . .
H21B H 0.2380 1.0284 0.3917 0.059 Uiso 1 1 calc R U . . .
H21C H 0.2147 0.9318 0.3236 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6293(4) 1.0227(4) 0.3412(4) 0.0245(15) Uani 1 1 d . . . . .
C23 C 0.6898(5) 1.0291(4) 0.2950(4) 0.0317(17) Uani 1 1 d . . . . .
C24 C 0.7841(5) 1.0226(5) 0.3171(4) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.8274 1.0290 0.2879 0.051 Uiso 1 1 calc R U . . .
C25 C 0.8171(5) 1.0069(5) 0.3818(5) 0.046(2) Uani 1 1 d . . . . .
C26 C 0.7541(5) 1.0010(5) 0.4249(4) 0.0370(18) Uani 1 1 d . . . . .
H26 H 0.7761 0.9908 0.4690 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6602(5) 1.0091(4) 0.4069(4) 0.0264(16) Uani 1 1 d . . . . .
C28 C 0.6567(5) 1.0453(5) 0.2248(4) 0.042(2) Uani 1 1 d . . . . .
H28A H 0.7140 1.0663 0.2105 0.062 Uiso 1 1 calc R U . . .
H28B H 0.6208 1.0901 0.2362 0.062 Uiso 1 1 calc R U . . .
H28C H 0.6137 0.9899 0.1822 0.062 Uiso 1 1 calc R U . . .
C29 C 0.9208(6) 1.0014(6) 0.4043(5) 0.063(3) Uani 1 1 d . . . . .
H29A H 0.9338 0.9592 0.3596 0.094 Uiso 1 1 calc R U . . .
H29B H 0.9290 0.9814 0.4453 0.094 Uiso 1 1 calc R U . . .
H29C H 0.9669 1.0600 0.4226 0.094 Uiso 1 1 calc R U . . .
C30 C 0.5992(5) 1.0081(5) 0.4599(4) 0.0366(18) Uani 1 1 d . . . . .
H30A H 0.6290 0.9863 0.4960 0.055 Uiso 1 1 calc R U . . .
H30B H 0.5330 0.9689 0.4298 0.055 Uiso 1 1 calc R U . . .
H30C H 0.5956 1.0683 0.4885 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3033(4) 0.6012(4) 0.2559(3) 0.0218(15) Uani 1 1 d . . . . .
C32 C 0.2979(5) 0.5286(4) 0.2794(4) 0.0283(16) Uani 1 1 d . . . . .
C33 C 0.3615(5) 0.4820(4) 0.2939(4) 0.0303(16) Uani 1 1 d . . . . .
H33 H 0.4251 0.4939 0.2877 0.036 Uiso 1 1 calc R U . . .
C34 C 0.3304(6) 0.4157(5) 0.3184(4) 0.0375(18) Uani 1 1 d . . . . .
H34 H 0.3742 0.3834 0.3285 0.045 Uiso 1 1 calc R U . . .
C35 C 0.2386(5) 0.3966(5) 0.3281(4) 0.0364(18) Uani 1 1 d . . . . .
H35 H 0.2201 0.3511 0.3438 0.044 Uiso 1 1 calc R U . . .
C36 C 0.1723(5) 0.4439(4) 0.3148(4) 0.0311(17) Uani 1 1 d . . . . .
C37 C 0.0791(5) 0.4354(5) 0.3266(4) 0.0362(18) Uani 1 1 d . . . . .
H37 H 0.0543 0.3920 0.3430 0.043 Uiso 1 1 calc R U . . .
C38 C 0.0239(5) 0.4889(5) 0.3147(4) 0.0348(18) Uani 1 1 d . . . . .
H38 H -0.0389 0.4816 0.3228 0.042 Uiso 1 1 calc R U . . .
C39 C 0.0573(5) 0.5549(4) 0.2905(4) 0.0284(16) Uani 1 1 d . . . . .
H39 H 0.0176 0.5913 0.2827 0.034 Uiso 1 1 calc R U . . .
C40 C 0.1476(5) 0.5652(4) 0.2787(4) 0.0246(15) Uani 1 1 d . . . . .
C41 C 0.2077(4) 0.6237(4) 0.2543(3) 0.0223(15) Uani 1 1 d . . . . .
C42 C 0.2054(5) 0.5107(4) 0.2915(4) 0.0258(16) Uani 1 1 d . . . . .
C43 C 0.4565(5) 0.6185(4) 0.2346(4) 0.0255(15) Uani 1 1 d . . . . .
C44 C 0.4539(5) 0.5421(4) 0.1745(4) 0.0283(16) Uani 1 1 d . . . . .
C45 C 0.5391(6) 0.5160(5) 0.1742(4) 0.0390(19) Uani 1 1 d . . . . .
H45 H 0.5385 0.4644 0.1319 0.047 Uiso 1 1 calc R U . . .
C46 C 0.6248(5) 0.5628(5) 0.2335(5) 0.043(2) Uani 1 1 d . . . . .
C47 C 0.6246(5) 0.6386(5) 0.2937(5) 0.043(2) Uani 1 1 d . . . . .
H47 H 0.6831 0.6714 0.3349 0.051 Uiso 1 1 calc R U . . .
C48 C 0.5412(5) 0.6684(4) 0.2960(4) 0.0300(17) Uani 1 1 d . . . . .
C49 C 0.3631(5) 0.4840(5) 0.1080(4) 0.0365(18) Uani 1 1 d . . . . .
H49A H 0.3046 0.4895 0.1252 0.055 Uiso 1 1 calc R U . . .
H49B H 0.3646 0.4221 0.0893 0.055 Uiso 1 1 calc R U . . .
H49C H 0.3611 0.5029 0.0664 0.055 Uiso 1 1 calc R U . . .
C50 C 0.7168(6) 0.5316(6) 0.2339(6) 0.068(3) Uani 1 1 d . . . . .
H50A H 0.7747 0.5832 0.2576 0.102 Uiso 1 1 calc R U . . .
H50B H 0.7149 0.4954 0.1810 0.102 Uiso 1 1 calc R U . . .
H50C H 0.7200 0.4962 0.2635 0.102 Uiso 1 1 calc R U . . .
C51 C 0.5432(5) 0.7501(5) 0.3629(4) 0.041(2) Uani 1 1 d . . . . .
H51A H 0.5369 0.7970 0.3462 0.062 Uiso 1 1 calc R U . . .
H51B H 0.6054 0.7701 0.4033 0.062 Uiso 1 1 calc R U . . .
H51C H 0.4887 0.7366 0.3830 0.062 Uiso 1 1 calc R U . . .
C52 C 0.1034(5) 0.7076(4) 0.2366(4) 0.0260(15) Uani 1 1 d . . . . .
C53 C 0.0268(5) 0.6752(4) 0.1679(4) 0.0273(16) Uani 1 1 d . . . . .
C54 C -0.0613(5) 0.6922(5) 0.1743(4) 0.0338(18) Uani 1 1 d . . . . .
H54 H -0.1149 0.6686 0.1288 0.041 Uiso 1 1 calc R U . . .
C55 C -0.0760(5) 0.7426(5) 0.2445(4) 0.0373(18) Uani 1 1 d . . . . .
C56 C 0.0022(5) 0.7747(5) 0.3096(4) 0.0335(17) Uani 1 1 d . . . . .
H56 H -0.0057 0.8102 0.3575 0.040 Uiso 1 1 calc R U . . .
C57 C 0.0925(5) 0.7575(4) 0.3085(4) 0.0279(16) Uani 1 1 d . . . . .
C58 C 0.0371(5) 0.6206(5) 0.0910(4) 0.0361(18) Uani 1 1 d . . . . .
H58A H -0.0278 0.5926 0.0531 0.054 Uiso 1 1 calc R U . . .
H58B H 0.0675 0.5747 0.0945 0.054 Uiso 1 1 calc R U . . .
H58C H 0.0782 0.6589 0.0751 0.054 Uiso 1 1 calc R U . . .
C59 C -0.1714(5) 0.7640(6) 0.2496(5) 0.056(2) Uani 1 1 d . . . . .
H59A H -0.1774 0.7763 0.3012 0.083 Uiso 1 1 calc R U . . .
H59B H -0.2260 0.7134 0.2115 0.083 Uiso 1 1 calc R U . . .
H59C H -0.1728 0.8162 0.2396 0.083 Uiso 1 1 calc R U . . .
C60 C 0.1710(5) 0.7886(5) 0.3826(4) 0.0299(16) Uani 1 1 d . . . . .
H60A H 0.1640 0.8427 0.4208 0.045 Uiso 1 1 calc R U . . .
H60B H 0.2355 0.8010 0.3743 0.045 Uiso 1 1 calc R U . . .
H60C H 0.1649 0.7424 0.4013 0.045 Uiso 1 1 calc R U . . .
C61 C 0.2817(4) 0.7521(4) -0.0803(4) 0.0255(15) Uani 1 1 d . . . . .
C62 C 0.2468(5) 0.7341(4) -0.1617(4) 0.0277(16) Uani 1 1 d . . . . .
C63 C 0.1607(5) 0.7324(5) -0.2078(4) 0.0315(17) Uani 1 1 d . . . . .
H63 H 0.1071 0.7434 -0.1884 0.038 Uiso 1 1 calc R U . . .
C64 C 0.1553(6) 0.7137(5) -0.2850(4) 0.0410(19) Uani 1 1 d . . . . .
H64 H 0.0974 0.7142 -0.3174 0.049 Uiso 1 1 calc R U . . .
C65 C 0.2287(6) 0.6952(5) -0.3143(4) 0.044(2) Uani 1 1 d . . . . .
H65 H 0.2201 0.6809 -0.3672 0.052 Uiso 1 1 calc R U . . .
C66 C 0.3189(5) 0.6962(5) -0.2693(4) 0.0358(18) Uani 1 1 d . . . . .
C67 C 0.3993(6) 0.6772(5) -0.2925(5) 0.049(2) Uani 1 1 d . . . . .
H67 H 0.3977 0.6598 -0.3448 0.059 Uiso 1 1 calc R U . . .
C68 C 0.4803(6) 0.6834(5) -0.2406(5) 0.050(2) Uani 1 1 d . . . . .
H68 H 0.5341 0.6692 -0.2585 0.060 Uiso 1 1 calc R U . . .
C69 C 0.4904(5) 0.7098(5) -0.1606(4) 0.0358(18) Uani 1 1 d . . . . .
H69 H 0.5489 0.7143 -0.1256 0.043 Uiso 1 1 calc R U . . .
C70 C 0.4113(5) 0.7280(4) -0.1376(4) 0.0284(16) Uani 1 1 d . . . . .
C71 C 0.3874(5) 0.7518(4) -0.0637(4) 0.0256(15) Uani 1 1 d . . . . .
C72 C 0.3249(5) 0.7195(4) -0.1912(4) 0.0265(16) Uani 1 1 d . . . . .
C73 C 0.1383(4) 0.7535(4) -0.0440(3) 0.0214(15) Uani 1 1 d . . . . .
C74 C 0.0750(5) 0.6659(5) -0.0831(4) 0.0273(16) Uani 1 1 d . . . . .
C75 C -0.0237(5) 0.6560(5) -0.1009(4) 0.0328(17) Uani 1 1 d . . . . .
H75 H -0.0672 0.5977 -0.1263 0.039 Uiso 1 1 calc R U . . .
C76 C -0.0633(5) 0.7278(5) -0.0833(4) 0.0347(18) Uani 1 1 d . . . . .
C77 C 0.0022(5) 0.8126(5) -0.0447(4) 0.0327(17) Uani 1 1 d . . . . .
H77 H -0.0234 0.8623 -0.0322 0.039 Uiso 1 1 calc R U . . .
C78 C 0.1022(5) 0.8274(4) -0.0238(4) 0.0272(16) Uani 1 1 d . . . . .
C79 C 0.1137(5) 0.5860(4) -0.1072(4) 0.0363(18) Uani 1 1 d . . . . .
H79A H 0.0602 0.5321 -0.1239 0.054 Uiso 1 1 calc R U . . .
H79C H 0.1650 0.5913 -0.0636 0.054 Uiso 1 1 calc R U . . .
H79B H 0.1411 0.5826 -0.1496 0.054 Uiso 1 1 calc R U . . .
C80 C -0.1729(5) 0.7128(6) -0.1066(5) 0.054(2) Uani 1 1 d . . . . .
H80C H -0.1881 0.7688 -0.0815 0.082 Uiso 1 1 calc R U . . .
H80B H -0.2042 0.6690 -0.0908 0.082 Uiso 1 1 calc R U . . .
H80A H -0.1976 0.6909 -0.1625 0.082 Uiso 1 1 calc R U . . .
C81 C 0.1696(5) 0.9206(4) 0.0161(4) 0.0333(17) Uani 1 1 d . . . . .
H81B H 0.2069 0.9317 0.0678 0.050 Uiso 1 1 calc R U . . .
H81A H 0.1307 0.9629 0.0199 0.050 Uiso 1 1 calc R U . . .
H81C H 0.2149 0.9279 -0.0134 0.050 Uiso 1 1 calc R U . . .
C82 C 0.5403(5) 0.7818(4) 0.0239(4) 0.0260(15) Uani 1 1 d . . . . .
C83 C 0.6002(5) 0.8575(4) 0.0235(4) 0.0261(15) Uani 1 1 d . . . . .
C84 C 0.7007(5) 0.8700(5) 0.0450(4) 0.0316(17) Uani 1 1 d . . . . .
H84 H 0.7426 0.9207 0.0461 0.038 Uiso 1 1 calc R U . . .
C85 C 0.7426(5) 0.8117(5) 0.0650(4) 0.0341(17) Uani 1 1 d . . . . .
C86 C 0.6796(5) 0.7380(5) 0.0627(4) 0.0298(16) Uani 1 1 d . . . . .
H86 H 0.7073 0.6966 0.0749 0.036 Uiso 1 1 calc R U . . .
C87 C 0.5797(5) 0.7216(4) 0.0438(4) 0.0243(15) Uani 1 1 d . . . . .
C88 C 0.5629(5) 0.9234(5) 0.0026(4) 0.0364(18) Uani 1 1 d . . . . .
H88C H 0.6135 0.9805 0.0279 0.055 Uiso 1 1 calc R U . . .
H88A H 0.5044 0.9302 0.0194 0.055 Uiso 1 1 calc R U . . .
H88B H 0.5460 0.9030 -0.0532 0.055 Uiso 1 1 calc R U . . .
C89 C 0.8522(5) 0.8304(5) 0.0904(5) 0.045(2) Uani 1 1 d . . . . .
H89B H 0.8826 0.8744 0.0746 0.067 Uiso 1 1 calc R U . . .
H89A H 0.8702 0.7755 0.0669 0.067 Uiso 1 1 calc R U . . .
H89C H 0.8754 0.8534 0.1465 0.067 Uiso 1 1 calc R U . . .
C90 C 0.5144(5) 0.6412(4) 0.0436(4) 0.0315(17) Uani 1 1 d . . . . .
H90B H 0.5488 0.5955 0.0379 0.047 Uiso 1 1 calc R U . . .
H90A H 0.4542 0.6180 0.0007 0.047 Uiso 1 1 calc R U . . .
H90C H 0.4977 0.6581 0.0922 0.047 Uiso 1 1 calc R U . . .
Cl6 Cl 0.1475(3) 0.2066(4) 0.5337(3) 0.184(2) Uani 1 1 d . . . . .
Cl7 Cl 0.08275(15) 0.24717(14) 0.37652(12) 0.0493(5) Uani 1 1 d . . . . .
Cl8 Cl 0.1943(3) 0.4441(3) 0.5399(3) 0.1595(19) Uani 1 1 d . . . . .
Cl9A Cl -0.0532(4) 0.3391(10) 0.4948(3) 0.170(7) Uani 0.677(16) 1 d . . P A 1
Cl9B Cl -0.0590(8) 0.2585(15) 0.4852(12) 0.136(7) Uani 0.323(16) 1 d . . P A 2
Al1 Al 0.0883(2) 0.3070(2) 0.49516(16) 0.0758(10) 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
Ni1 N2 2.087(5) . ?
Ni1 N1 2.088(5) . ?
Ni1 Cl4 2.4211(18) . ?
Ni1 Cl2 2.4220(18) . ?
Ni1 Cl1 2.4363(18) . ?
Ni1 Cl3 2.4520(17) . ?
Ni2 N4 2.099(5) . ?
Ni2 N3 2.100(5) . ?
Ni2 Cl2 2.3916(18) . ?
Ni2 Cl5 2.4035(18) . ?
Ni2 Cl3 2.4389(17) . ?
Ni2 Cl1 2.4772(18) . ?
Ni3 N5 2.085(5) . ?
Ni3 N6 2.093(5) . ?
Ni3 Cl4 2.4115(18) . ?
Ni3 Cl5 2.4207(18) . ?
Ni3 Cl1 2.4380(17) . ?
Ni3 Cl3 2.4489(18) . ?
N1 C1 1.271(8) . ?
N1 C13 1.449(8) . ?
N2 C11 1.288(8) . ?
N2 C22 1.460(8) . ?
N3 C31 1.286(8) . ?
N3 C43 1.443(8) . ?
N4 C41 1.286(8) . ?
N4 C52 1.438(8) . ?
N5 C61 1.269(8) . ?
N5 C73 1.453(8) . ?
N6 C71 1.280(8) . ?
N6 C82 1.454(8) . ?
C1 C2 1.469(9) . ?
C1 C11 1.513(9) . ?
C2 C3 1.342(9) . ?
C2 C12 1.411(9) . ?
C3 C4 1.417(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(9) . ?
C5 H5 0.9500 . ?
C6 C12 1.388(9) . ?
C6 C7 1.424(9) . ?
C7 C8 1.366(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(9) . ?
C9 H9 0.9500 . ?
C10 C12 1.426(9) . ?
C10 C11 1.453(9) . ?
C13 C14 1.402(9) . ?
C13 C18 1.401(9) . ?
C14 C15 1.396(9) . ?
C14 C19 1.516(10) . ?
C15 C16 1.367(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(10) . ?
C16 C20 1.507(9) . ?
C17 C18 1.385(9) . ?
C17 H17 0.9500 . ?
C18 C21 1.508(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.398(9) . ?
C22 C23 1.401(9) . ?
C23 C24 1.388(9) . ?
C23 C28 1.508(10) . ?
C24 C25 1.405(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(11) . ?
C25 C29 1.511(10) . ?
C26 C27 1.383(9) . ?
C26 H26 0.9500 . ?
C27 C30 1.496(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.464(9) . ?
C31 C41 1.502(9) . ?
C32 C33 1.375(9) . ?
C32 C42 1.408(9) . ?
C33 C34 1.417(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.408(10) . ?
C36 C42 1.416(9) . ?
C37 C38 1.366(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.418(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.366(9) . ?
C39 H39 0.9500 . ?
C40 C42 1.413(9) . ?
C40 C41 1.479(9) . ?
C43 C44 1.375(9) . ?
C43 C48 1.395(9) . ?
C44 C45 1.387(9) . ?
C44 C49 1.513(9) . ?
C45 C46 1.379(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(11) . ?
C46 C50 1.522(10) . ?
C47 C48 1.396(9) . ?
C47 H47 0.9500 . ?
C48 C51 1.498(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.404(9) . ?
C52 C53 1.408(9) . ?
C53 C54 1.379(9) . ?
C53 C58 1.500(9) . ?
C54 C55 1.405(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.376(10) . ?
C55 C59 1.506(10) . ?
C56 C57 1.396(9) . ?
C56 H56 0.9500 . ?
C57 C60 1.497(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.472(9) . ?
C61 C71 1.505(9) . ?
C62 C63 1.377(9) . ?
C62 C72 1.392(9) . ?
C63 C64 1.410(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.339(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.420(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.382(10) . ?
C66 C72 1.412(9) . ?
C67 C68 1.352(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.432(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.359(9) . ?
C69 H69 0.9500 . ?
C70 C72 1.412(9) . ?
C70 C71 1.485(9) . ?
C73 C78 1.398(9) . ?
C73 C74 1.417(9) . ?
C74 C75 1.368(9) . ?
C74 C79 1.508(9) . ?
C75 C76 1.396(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.395(10) . ?
C76 C80 1.510(9) . ?
C77 C78 1.375(9) . ?
C77 H77 0.9500 . ?
C78 C81 1.508(9) . ?
C79 H79A 0.9800 . ?
C79 H79C 0.9800 . ?
C79 H79B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C87 1.397(9) . ?
C82 C83 1.417(9) . ?
C83 C84 1.388(9) . ?
C83 C88 1.478(9) . ?
C84 C85 1.384(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.389(10) . ?
C85 C89 1.504(9) . ?
C86 C87 1.369(9) . ?
C86 H86 0.9500 . ?
C87 C90 1.511(9) . ?
C88 H88C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90C 0.9800 . ?
Cl6 Al1 2.337(6) . ?
Cl7 Al1 2.141(4) . ?
Cl8 Al1 2.274(5) . ?
Cl9A Al1 2.216(8) . ?
Cl9B Al1 2.088(10) . ?

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 81.3(2) . . ?
N2 Ni1 Cl4 100.47(15) . . ?
N1 Ni1 Cl4 95.08(15) . . ?
N2 Ni1 Cl2 94.77(15) . . ?
N1 Ni1 Cl2 99.97(15) . . ?
Cl4 Ni1 Cl2 160.02(6) . . ?
N2 Ni1 Cl1 97.55(15) . . ?
N1 Ni1 Cl1 177.89(15) . . ?
Cl4 Ni1 Cl1 83.42(6) . . ?
Cl2 Ni1 Cl1 81.84(6) . . ?
N2 Ni1 Cl3 174.75(15) . . ?
N1 Ni1 Cl3 94.50(14) . . ?
Cl4 Ni1 Cl3 82.90(6) . . ?
Cl2 Ni1 Cl3 82.89(6) . . ?
Cl1 Ni1 Cl3 86.79(6) . . ?
N4 Ni2 N3 80.9(2) . . ?
N4 Ni2 Cl2 92.93(15) . . ?
N3 Ni2 Cl2 102.10(14) . . ?
N4 Ni2 Cl5 102.79(14) . . ?
N3 Ni2 Cl5 92.36(14) . . ?
Cl2 Ni2 Cl5 160.18(7) . . ?
N4 Ni2 Cl3 95.17(15) . . ?
N3 Ni2 Cl3 173.02(14) . . ?
Cl2 Ni2 Cl3 83.80(6) . . ?
Cl5 Ni2 Cl3 82.84(6) . . ?
N4 Ni2 Cl1 174.21(14) . . ?
N3 Ni2 Cl1 98.29(15) . . ?
Cl2 Ni2 Cl1 81.60(6) . . ?
Cl5 Ni2 Cl1 82.96(6) . . ?
Cl3 Ni2 Cl1 86.18(6) . . ?
N5 Ni3 N6 80.8(2) . . ?
N5 Ni3 Cl4 99.84(15) . . ?
N6 Ni3 Cl4 92.40(15) . . ?
N5 Ni3 Cl5 94.07(15) . . ?
N6 Ni3 Cl5 102.66(15) . . ?
Cl4 Ni3 Cl5 160.97(6) . . ?
N5 Ni3 Cl1 175.06(15) . . ?
N6 Ni3 Cl1 95.57(15) . . ?
Cl4 Ni3 Cl1 83.58(6) . . ?
Cl5 Ni3 Cl1 83.44(6) . . ?
N5 Ni3 Cl3 97.09(15) . . ?
N6 Ni3 Cl3 174.71(15) . . ?
Cl4 Ni3 Cl3 83.16(6) . . ?
Cl5 Ni3 Cl3 82.27(6) . . ?
Cl1 Ni3 Cl3 86.83(6) . . ?
Ni1 Cl1 Ni3 78.08(5) . . ?
Ni1 Cl1 Ni2 78.19(5) . . ?
Ni3 Cl1 Ni2 77.92(5) . . ?
Ni2 Cl2 Ni1 80.14(6) . . ?
Ni2 Cl3 Ni3 78.44(5) . . ?
Ni2 Cl3 Ni1 78.63(5) . . ?
Ni3 Cl3 Ni1 77.58(5) . . ?
Ni3 Cl4 Ni1 78.89(6) . . ?
Ni2 Cl5 Ni3 79.68(6) . . ?
C1 N1 C13 118.9(5) . . ?
C1 N1 Ni1 111.1(4) . . ?
C13 N1 Ni1 129.9(4) . . ?
C11 N2 C22 117.3(5) . . ?
C11 N2 Ni1 111.3(4) . . ?
C22 N2 Ni1 131.2(4) . . ?
C31 N3 C43 117.0(5) . . ?
C31 N3 Ni2 111.2(4) . . ?
C43 N3 Ni2 131.4(4) . . ?
C41 N4 C52 116.7(5) . . ?
C41 N4 Ni2 111.1(4) . . ?
C52 N4 Ni2 131.9(4) . . ?
C61 N5 C73 117.5(5) . . ?
C61 N5 Ni3 112.1(4) . . ?
C73 N5 Ni3 130.2(4) . . ?
C71 N6 C82 118.9(5) . . ?
C71 N6 Ni3 110.8(4) . . ?
C82 N6 Ni3 129.6(4) . . ?
N1 C1 C2 134.5(6) . . ?
N1 C1 C11 118.8(6) . . ?
C2 C1 C11 106.7(5) . . ?
C3 C2 C12 119.0(6) . . ?
C3 C2 C1 134.6(6) . . ?
C12 C2 C1 106.2(5) . . ?
C2 C3 C4 118.8(7) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 122.7(7) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 119.2(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C12 C6 C5 117.2(6) . . ?
C12 C6 C7 116.0(6) . . ?
C5 C6 C7 126.8(6) . . ?
C8 C7 C6 120.7(6) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 122.6(6) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 118.4(7) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C12 118.6(6) . . ?
C9 C10 C11 135.5(6) . . ?
C12 C10 C11 106.0(5) . . ?
N2 C11 C10 135.1(6) . . ?
N2 C11 C1 117.3(6) . . ?
C10 C11 C1 107.5(5) . . ?
C6 C12 C2 122.9(6) . . ?
C6 C12 C10 123.6(6) . . ?
C2 C12 C10 113.5(6) . . ?
C14 C13 C18 122.1(6) . . ?
C14 C13 N1 118.0(6) . . ?
C18 C13 N1 119.9(6) . . ?
C15 C14 C13 116.7(6) . . ?
C15 C14 C19 119.8(6) . . ?
C13 C14 C19 123.5(6) . . ?
C16 C15 C14 123.1(7) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C15 C16 C17 118.1(6) . . ?
C15 C16 C20 121.2(7) . . ?
C17 C16 C20 120.6(7) . . ?
C18 C17 C16 122.6(7) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C13 117.4(6) . . ?
C17 C18 C21 120.5(6) . . ?
C13 C18 C21 122.0(6) . . ?
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 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 122.5(6) . . ?
C27 C22 N2 118.6(6) . . ?
C23 C22 N2 118.8(6) . . ?
C24 C23 C22 117.5(6) . . ?
C24 C23 C28 120.1(6) . . ?
C22 C23 C28 122.3(6) . . ?
C23 C24 C25 121.7(7) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 118.1(7) . . ?
C26 C25 C29 122.1(7) . . ?
C24 C25 C29 119.8(8) . . ?
C25 C26 C27 123.0(7) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C22 117.2(6) . . ?
C26 C27 C30 119.4(6) . . ?
C22 C27 C30 123.3(6) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 135.1(6) . . ?
N3 C31 C41 118.3(6) . . ?
C32 C31 C41 106.7(5) . . ?
C33 C32 C42 118.8(6) . . ?
C33 C32 C31 134.8(6) . . ?
C42 C32 C31 106.3(6) . . ?
C32 C33 C34 118.7(7) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 122.2(7) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 120.6(7) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 126.9(7) . . ?
C35 C36 C42 116.2(6) . . ?
C37 C36 C42 116.8(6) . . ?
C38 C37 C36 120.6(7) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 122.2(6) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C40 C39 C38 118.8(6) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C42 119.5(6) . . ?
C39 C40 C41 135.7(6) . . ?
C42 C40 C41 104.8(5) . . ?
N4 C41 C40 133.8(6) . . ?
N4 C41 C31 118.5(5) . . ?
C40 C41 C31 107.7(5) . . ?
C32 C42 C40 114.5(6) . . ?
C32 C42 C36 123.3(6) . . ?
C40 C42 C36 122.2(6) . . ?
C44 C43 C48 121.8(6) . . ?
C44 C43 N3 120.0(6) . . ?
C48 C43 N3 118.1(6) . . ?
C43 C44 C45 118.6(6) . . ?
C43 C44 C49 123.9(6) . . ?
C45 C44 C49 117.6(6) . . ?
C46 C45 C44 121.9(7) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C45 C46 C47 118.1(7) . . ?
C45 C46 C50 121.4(7) . . ?
C47 C46 C50 120.5(7) . . ?
C46 C47 C48 122.2(7) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C43 C48 C47 117.4(6) . . ?
C43 C48 C51 121.9(6) . . ?
C47 C48 C51 120.7(6) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 122.1(6) . . ?
C57 C52 N4 119.3(6) . . ?
C53 C52 N4 118.5(6) . . ?
C54 C53 C52 117.0(6) . . ?
C54 C53 C58 120.4(6) . . ?
C52 C53 C58 122.5(6) . . ?
C53 C54 C55 123.3(6) . . ?
C53 C54 H54 118.3 . . ?
C55 C54 H54 118.3 . . ?
C56 C55 C54 117.2(6) . . ?
C56 C55 C59 120.3(7) . . ?
C54 C55 C59 122.5(7) . . ?
C55 C56 C57 123.0(7) . . ?
C55 C56 H56 118.5 . . ?
C57 C56 H56 118.5 . . ?
C56 C57 C52 117.3(6) . . ?
C56 C57 C60 119.6(6) . . ?
C52 C57 C60 123.1(6) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N5 C61 C62 135.2(6) . . ?
N5 C61 C71 117.5(6) . . ?
C62 C61 C71 107.3(5) . . ?
C63 C62 C72 120.2(6) . . ?
C63 C62 C61 134.0(6) . . ?
C72 C62 C61 105.7(6) . . ?
C62 C63 C64 117.4(7) . . ?
C62 C63 H63 121.3 . . ?
C64 C63 H63 121.3 . . ?
C65 C64 C63 122.3(7) . . ?
C65 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
C64 C65 C66 122.4(7) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 H65 118.8 . . ?
C67 C66 C72 117.3(7) . . ?
C67 C66 C65 128.2(7) . . ?
C72 C66 C65 114.4(6) . . ?
C68 C67 C66 119.9(8) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 124.3(8) . . ?
C67 C68 H68 117.8 . . ?
C69 C68 H68 117.8 . . ?
C70 C69 C68 115.9(7) . . ?
C70 C69 H69 122.0 . . ?
C68 C69 H69 122.0 . . ?
C69 C70 C72 120.7(6) . . ?
C69 C70 C71 134.1(7) . . ?
C72 C70 C71 105.0(6) . . ?
N6 C71 C70 134.6(6) . . ?
N6 C71 C61 118.8(6) . . ?
C70 C71 C61 106.6(5) . . ?
C62 C72 C70 115.2(6) . . ?
C62 C72 C66 123.0(6) . . ?
C70 C72 C66 121.7(6) . . ?
C78 C73 C74 121.8(6) . . ?
C78 C73 N5 119.7(5) . . ?
C74 C73 N5 118.5(5) . . ?
C75 C74 C73 117.4(6) . . ?
C75 C74 C79 120.6(6) . . ?
C73 C74 C79 121.9(6) . . ?
C74 C75 C76 122.9(6) . . ?
C74 C75 H75 118.5 . . ?
C76 C75 H75 118.5 . . ?
C77 C76 C75 117.4(6) . . ?
C77 C76 C80 122.1(7) . . ?
C75 C76 C80 120.5(7) . . ?
C78 C77 C76 122.9(7) . . ?
C78 C77 H77 118.6 . . ?
C76 C77 H77 118.6 . . ?
C77 C78 C73 117.6(6) . . ?
C77 C78 C81 120.5(6) . . ?
C73 C78 C81 121.8(6) . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
C74 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79C C79 H79B 109.5 . . ?
C76 C80 H80C 109.5 . . ?
C76 C80 H80B 109.5 . . ?
H80C C80 H80B 109.5 . . ?
C76 C80 H80A 109.5 . . ?
H80C C80 H80A 109.5 . . ?
H80B C80 H80A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81A 109.5 . . ?
H81B C81 H81A 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
C87 C82 C83 122.0(6) . . ?
C87 C82 N6 119.7(6) . . ?
C83 C82 N6 118.2(6) . . ?
C84 C83 C82 116.8(6) . . ?
C84 C83 C88 118.6(6) . . ?
C82 C83 C88 124.5(6) . . ?
C85 C84 C83 122.9(6) . . ?
C85 C84 H84 118.6 . . ?
C83 C84 H84 118.6 . . ?
C84 C85 C86 117.3(6) . . ?
C84 C85 C89 120.4(7) . . ?
C86 C85 C89 122.2(6) . . ?
C87 C86 C85 123.7(6) . . ?
C87 C86 H86 118.2 . . ?
C85 C86 H86 118.2 . . ?
C86 C87 C82 117.2(6) . . ?
C86 C87 C90 121.7(6) . . ?
C82 C87 C90 121.1(6) . . ?
C83 C88 H88C 109.5 . . ?
C83 C88 H88A 109.5 . . ?
H88C C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
H88C C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89A 109.5 . . ?
H89B C89 H89A 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90A 109.5 . . ?
H90B C90 H90A 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
Cl9B Al1 Cl7 99.4(6) . . ?
Cl7 Al1 Cl9A 104.8(2) . . ?
Cl9B Al1 Cl8 135.1(7) . . ?
Cl7 Al1 Cl8 103.26(18) . . ?
Cl9A Al1 Cl8 101.4(5) . . ?
Cl9B Al1 Cl6 97.7(4) . . ?
Cl7 Al1 Cl6 98.8(2) . . ?
Cl9A Al1 Cl6 129.0(5) . . ?
Cl8 Al1 Cl6 116.2(2) . . ?

_refine_diff_density_max         1.108
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.247

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1546750'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H33 N2 Ni, 0.875(C6 H4 Cl2), C2 H5 Al Cl3'
_chemical_formula_sum            'C34.25 H41.50 Al Cl4.75 N2 Ni'
_chemical_formula_weight         735.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0015 '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 0.0054 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0589 0.0468 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3434 1.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1384 0.1448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.65200(10)
_cell_length_b                   23.84300(10)
_cell_length_c                   12.7390(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.8580(10)
_cell_angle_gamma                90
_cell_volume                     3774.07(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3353
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      19.53

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1531
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.758
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6771
_diffrn_source                   'Daresbury SRS, Station 9.8'
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'Thin slice ω-scans'
_diffrn_reflns_number            22526
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.983
_diffrn_reflns_theta_max         20.892
_diffrn_reflns_theta_full        20.892
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9232
_reflns_number_gt                6987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART (Bruker AXS, 1994)'
_computing_cell_refinement       'Bruker SAINT (Bruker AXS, 1994)'
_computing_data_reduction        'Bruker SAINT (Bruker AXS, 1994)'
_computing_structure_solution    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    'ORTEP and Mercury'
_computing_publication_material  enCIFer
_refine_special_details          
;
 Refined as a 2-component inversion twin in the ratio 36:64.
 The crystal was weakly diffracting therefore it was not possible to 
 get data beyond 42 degree in two theta.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1131P)²+2.9485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9232
_refine_ls_number_parameters     849
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1657
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.54790(13) 0.57488(7) 0.55801(13) 0.0404(5) Uani 1 1 d . . . . .
N1 N 0.5159(8) 0.6080(5) 0.6818(8) 0.037(3) Uani 1 1 d . . . . .
N2 N 0.4522(9) 0.6273(5) 0.4883(9) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.7022(11) 0.5395(7) 0.5929(13) 0.054(4) Uani 1 1 d . . . . .
H1 H 0.759190 0.551769 0.647685 0.065 Uiso 1 1 calc R U . . .
C2 C 0.6229(11) 0.4980(6) 0.6064(13) 0.049(4) Uani 1 1 d . . . . .
H2 H 0.616346 0.479056 0.670415 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5545(13) 0.4913(7) 0.5007(12) 0.062(5) Uani 1 1 d . . . . .
H3 H 0.498266 0.464794 0.480989 0.075 Uiso 1 1 calc R U . . .
C4 C 0.5885(15) 0.5318(7) 0.4342(13) 0.065(5) Uani 1 1 d . . . . .
H4 H 0.553430 0.539947 0.363152 0.078 Uiso 1 1 calc R U . . .
C5 C 0.6835(13) 0.5589(7) 0.4889(13) 0.058(4) Uani 1 1 d . . . . .
H5 H 0.725958 0.585272 0.459419 0.069 Uiso 1 1 calc R U . . .
C6 C 0.4466(11) 0.6498(6) 0.6658(11) 0.044(4) Uani 1 1 d . . . . .
C7 C 0.4103(11) 0.6838(6) 0.7502(10) 0.047(4) Uani 1 1 d . . . . .
H7A H 0.417831 0.723778 0.735069 0.071 Uiso 1 1 calc R U . . .
H7B H 0.454491 0.674735 0.819884 0.071 Uiso 1 1 calc R U . . .
H7C H 0.334718 0.675398 0.751302 0.071 Uiso 1 1 calc R U . . .
C8 C 0.4071(11) 0.6605(6) 0.5508(10) 0.037(3) Uani 1 1 d . . . . .
C9 C 0.3271(12) 0.7057(6) 0.5152(11) 0.051(4) Uani 1 1 d . . . . .
H9A H 0.262433 0.699081 0.545371 0.077 Uiso 1 1 calc R U . . .
H9B H 0.307924 0.705723 0.437014 0.077 Uiso 1 1 calc R U . . .
H9C H 0.358353 0.742087 0.539882 0.077 Uiso 1 1 calc R U . . .
C10 C 0.5692(11) 0.5920(6) 0.7915(11) 0.041(4) Uani 1 1 d . . . . .
C11 C 0.6631(11) 0.6198(6) 0.8348(10) 0.042(4) Uani 1 1 d . . . . .
C12 C 0.7087(12) 0.6663(7) 0.7709(12) 0.058(4) Uani 1 1 d . . . . .
H12A H 0.726354 0.699494 0.816317 0.087 Uiso 1 1 calc R U . . .
H12B H 0.654819 0.676324 0.707894 0.087 Uiso 1 1 calc R U . . .
H12C H 0.773887 0.652613 0.748183 0.087 Uiso 1 1 calc R U . . .
C13 C 0.7100(13) 0.6047(7) 0.9390(13) 0.057(5) Uani 1 1 d . . . . .
H13 H 0.774237 0.623043 0.972601 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6655(12) 0.5636(6) 0.9956(12) 0.051(4) Uani 1 1 d . . . . .
C15 C 0.7175(15) 0.5496(9) 1.1094(13) 0.077(6) Uani 1 1 d . . . . .
H15A H 0.768882 0.579088 1.137779 0.116 Uiso 1 1 calc R U . . .
H15B H 0.755282 0.513631 1.110821 0.116 Uiso 1 1 calc R U . . .
H15C H 0.661920 0.546916 1.153418 0.116 Uiso 1 1 calc R U . . .
C16 C 0.5768(12) 0.5364(6) 0.9468(11) 0.047(4) Uani 1 1 d . . . . .
H16 H 0.548721 0.506948 0.983724 0.057 Uiso 1 1 calc R U . . .
C17 C 0.5233(11) 0.5504(6) 0.8404(11) 0.046(4) Uani 1 1 d . . . . .
C18 C 0.4234(11) 0.5198(7) 0.7876(12) 0.056(4) Uani 1 1 d . . . . .
H18A H 0.362186 0.545737 0.776439 0.084 Uiso 1 1 calc R U . . .
H18B H 0.409182 0.488787 0.833385 0.084 Uiso 1 1 calc R U . . .
H18C H 0.433780 0.505005 0.718469 0.084 Uiso 1 1 calc R U . . .
C19 C 0.4324(10) 0.6354(6) 0.3740(10) 0.039(4) Uani 1 1 d . . . . .
C20 C 0.3578(13) 0.6007(7) 0.3137(11) 0.051(4) Uani 1 1 d . . . . .
C21 C 0.2924(13) 0.5597(8) 0.3604(12) 0.066(5) Uani 1 1 d . . . . .
H21A H 0.269460 0.529550 0.308876 0.098 Uiso 1 1 calc R U . . .
H21B H 0.228855 0.578475 0.377617 0.098 Uiso 1 1 calc R U . . .
H21C H 0.335402 0.543902 0.425727 0.098 Uiso 1 1 calc R U . . .
C22 C 0.3502(13) 0.6039(7) 0.2001(12) 0.059(4) Uani 1 1 d . . . . .
H22 H 0.300813 0.580546 0.154264 0.070 Uiso 1 1 calc R U . . .
C23 C 0.4174(14) 0.6422(8) 0.1556(12) 0.062(5) Uani 1 1 d . . . . .
C24 C 0.4061(18) 0.6446(10) 0.0359(13) 0.099(7) Uani 1 1 d . . . . .
H24A H 0.477397 0.641895 0.016760 0.148 Uiso 1 1 calc R U . . .
H24B H 0.372438 0.680229 0.009481 0.148 Uiso 1 1 calc R U . . .
H24C H 0.361112 0.613401 0.003522 0.148 Uiso 1 1 calc R U . . .
C25 C 0.4876(14) 0.6731(7) 0.2208(13) 0.060(4) Uani 1 1 d . . . . .
H25 H 0.533548 0.697226 0.190437 0.072 Uiso 1 1 calc R U . . .
C26 C 0.4987(13) 0.6723(7) 0.3364(11) 0.049(4) Uani 1 1 d . . . . .
C27 C 0.5783(14) 0.7089(7) 0.4052(13) 0.062(4) Uani 1 1 d . . . . .
H27A H 0.616358 0.731685 0.360163 0.094 Uiso 1 1 calc R U . . .
H27B H 0.540857 0.733563 0.447753 0.094 Uiso 1 1 calc R U . . .
H27C H 0.630188 0.685597 0.453075 0.094 Uiso 1 1 calc R U . . .
Al1 Al 0.0549(4) 0.6248(2) 0.6978(4) 0.0656(14) Uani 1 1 d . . . . .
C28 C 0.0361(15) 0.5701(11) 0.8028(16) 0.097(7) Uani 1 1 d . . . . .
H28A H -0.025101 0.580910 0.836695 0.117 Uiso 1 1 calc R U . . .
H28B H 0.019666 0.533143 0.767960 0.117 Uiso 1 1 calc R U . . .
C29 C 0.139(2) 0.5657(19) 0.888(2) 0.189(18) Uani 1 1 d . . . . .
H29A H 0.156004 0.602576 0.920735 0.284 Uiso 1 1 calc R U . . .
H29B H 0.198236 0.552919 0.854832 0.284 Uiso 1 1 calc R U . . .
H29C H 0.127293 0.538838 0.943042 0.284 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1110(5) 0.7044(3) 0.7597(8) 0.157(4) Uani 1 1 d . . . . .
Cl2 Cl -0.0913(4) 0.6409(2) 0.5867(5) 0.0963(17) Uani 1 1 d . . . . .
Cl3 Cl 0.1714(3) 0.59444(18) 0.6066(4) 0.0694(12) Uani 1 1 d . . . . .
Ni2 Ni -0.05617(13) 0.42125(7) 0.39565(13) 0.0413(5) Uani 1 1 d . . . . .
N3 N 0.0435(8) 0.3690(5) 0.4617(8) 0.037(3) Uani 1 1 d . . . . .
N4 N -0.0226(9) 0.3907(5) 0.2726(8) 0.037(3) Uani 1 1 d . . . . .
C31 C -0.1971(16) 0.4360(7) 0.4595(15) 0.067(5) Uani 1 1 d . . . . .
H31 H -0.241866 0.408979 0.484357 0.081 Uiso 1 1 calc R U . . .
C32 C -0.1047(17) 0.4634(10) 0.5178(14) 0.076(6) Uani 1 1 d . . . . .
H32 H -0.072646 0.454648 0.589523 0.091 Uiso 1 1 calc R U . . .
C33 C -0.0674(13) 0.5040(8) 0.4582(16) 0.062(5) Uani 1 1 d . . . . .
H33 H -0.012141 0.530532 0.482365 0.075 Uiso 1 1 calc R U . . .
C34 C -0.1260(14) 0.4986(6) 0.3564(12) 0.055(4) Uani 1 1 d . . . . .
H34 H -0.113750 0.519000 0.295766 0.067 Uiso 1 1 calc R U . . .
C35 C -0.2062(12) 0.4585(6) 0.3561(13) 0.053(4) Uani 1 1 d . . . . .
H35 H -0.258735 0.448109 0.295691 0.064 Uiso 1 1 calc R U . . .
C36 C 0.0864(10) 0.3368(6) 0.4012(11) 0.041(4) Uani 1 1 d . . . . .
C37 C 0.1654(11) 0.2918(6) 0.4365(11) 0.045(4) Uani 1 1 d . . . . .
H37A H 0.232333 0.299914 0.411171 0.068 Uiso 1 1 calc R U . . .
H37B H 0.136206 0.255850 0.406921 0.068 Uiso 1 1 calc R U . . .
H37C H 0.180203 0.289760 0.514710 0.068 Uiso 1 1 calc R U . . .
C38 C 0.0489(10) 0.3496(6) 0.2860(9) 0.033(3) Uani 1 1 d . . . . .
C39 C 0.0843(11) 0.3196(6) 0.2020(10) 0.040(3) Uani 1 1 d . . . . .
H39A H 0.161940 0.325002 0.207357 0.061 Uiso 1 1 calc R U . . .
H39B H 0.046341 0.333644 0.132753 0.061 Uiso 1 1 calc R U . . .
H39C H 0.068962 0.279575 0.208073 0.061 Uiso 1 1 calc R U . . .
C40 C 0.0671(11) 0.3638(6) 0.5753(11) 0.040(4) Uani 1 1 d . . . . .
C41 C 0.0071(11) 0.3273(6) 0.6290(11) 0.047(4) Uani 1 1 d . . . . .
C42 C -0.0738(13) 0.2871(7) 0.5596(13) 0.063(4) Uani 1 1 d . . . . .
H42A H -0.106370 0.262407 0.606191 0.094 Uiso 1 1 calc R U . . .
H42B H -0.035836 0.264354 0.514339 0.094 Uiso 1 1 calc R U . . .
H42C H -0.130194 0.309043 0.514427 0.094 Uiso 1 1 calc R U . . .
C43 C 0.0209(13) 0.3292(7) 0.7389(11) 0.053(4) Uani 1 1 d . . . . .
H43 H -0.021119 0.305210 0.774157 0.063 Uiso 1 1 calc R U . . .
C44 C 0.0926(14) 0.3644(8) 0.7981(12) 0.060(5) Uani 1 1 d . . . . .
C45 C 0.1042(15) 0.3675(9) 0.9179(12) 0.075(6) Uani 1 1 d . . . . .
H45A H 0.102305 0.406815 0.939839 0.113 Uiso 1 1 calc R U . . .
H45B H 0.172902 0.350682 0.951629 0.113 Uiso 1 1 calc R U . . .
H45C H 0.044927 0.347009 0.940059 0.113 Uiso 1 1 calc R U . . .
C46 C 0.1525(13) 0.4012(8) 0.7455(12) 0.057(5) Uani 1 1 d . . . . .
H46 H 0.201146 0.427047 0.785693 0.069 Uiso 1 1 calc R U . . .
C47 C 0.1404(11) 0.3997(6) 0.6362(12) 0.047(4) Uani 1 1 d . . . . .
C48 C 0.2103(12) 0.4401(7) 0.5819(12) 0.057(4) Uani 1 1 d . . . . .
H48A H 0.254966 0.418180 0.541872 0.085 Uiso 1 1 calc R U . . .
H48B H 0.256674 0.462400 0.636684 0.085 Uiso 1 1 calc R U . . .
H48C H 0.163308 0.465134 0.532834 0.085 Uiso 1 1 calc R U . . .
C49 C -0.0673(10) 0.4086(6) 0.1658(9) 0.038(3) Uani 1 1 d . . . . .
C50 C -0.0191(11) 0.4530(7) 0.1192(11) 0.048(4) Uani 1 1 d . . . . .
C51 C 0.0819(13) 0.4800(8) 0.1803(13) 0.066(5) Uani 1 1 d . . . . .
H51A H 0.093567 0.516050 0.147430 0.099 Uiso 1 1 calc R U . . .
H51B H 0.143559 0.455306 0.178650 0.099 Uiso 1 1 calc R U . . .
H51C H 0.074308 0.486048 0.254622 0.099 Uiso 1 1 calc R U . . .
C52 C -0.0667(13) 0.4711(7) 0.0189(11) 0.058(4) Uani 1 1 d . . . . .
H52 H -0.035344 0.501356 -0.012866 0.069 Uiso 1 1 calc R U . . .
C53 C -0.1613(13) 0.4456(7) -0.0381(11) 0.055(4) Uani 1 1 d . . . . .
C54 C -0.2051(15) 0.4623(9) -0.1522(12) 0.082(6) Uani 1 1 d . . . . .
H54A H -0.275895 0.445019 -0.175752 0.123 Uiso 1 1 calc R U . . .
H54B H -0.155864 0.449446 -0.198081 0.123 Uiso 1 1 calc R U . . .
H54C H -0.211994 0.503179 -0.156910 0.123 Uiso 1 1 calc R U . . .
C55 C -0.2094(12) 0.4048(7) 0.0139(13) 0.059(5) Uani 1 1 d . . . . .
H55 H -0.276203 0.389886 -0.021698 0.070 Uiso 1 1 calc R U . . .
C56 C -0.1662(12) 0.3842(6) 0.1152(12) 0.048(4) Uani 1 1 d . . . . .
C57 C -0.2222(12) 0.3394(7) 0.1644(12) 0.057(4) Uani 1 1 d . . . . .
H57A H -0.299536 0.340945 0.134972 0.085 Uiso 1 1 calc R U . . .
H57B H -0.210336 0.344985 0.241962 0.085 Uiso 1 1 calc R U . . .
H57C H -0.193792 0.302762 0.148745 0.085 Uiso 1 1 calc R U . . .
Al2 Al 0.4415(4) 0.3740(2) 0.2413(4) 0.0537(12) Uani 1 1 d . . . . .
C58 C 0.4776(13) 0.4369(6) 0.1573(14) 0.063(4) Uani 1 1 d . . . . .
H58A H 0.507896 0.467813 0.205553 0.075 Uiso 1 1 calc R U . . .
H58B H 0.532907 0.425097 0.116166 0.075 Uiso 1 1 calc R U . . .
C59 C 0.3731(15) 0.4584(9) 0.0770(14) 0.081(6) Uani 1 1 d . . . . .
H59A H 0.393329 0.488357 0.031861 0.122 Uiso 1 1 calc R U . . .
H59B H 0.320758 0.472919 0.117964 0.122 Uiso 1 1 calc R U . . .
H59C H 0.340996 0.427250 0.031830 0.122 Uiso 1 1 calc R U . . .
Cl4 Cl 0.3268(3) 0.39879(18) 0.3391(3) 0.0646(11) Uani 1 1 d . . . . .
Cl5 Cl 0.5803(4) 0.3414(2) 0.3478(4) 0.0858(14) Uani 1 1 d . . . . .
Cl6 Cl 0.3704(4) 0.30548(19) 0.1406(4) 0.0755(13) Uani 1 1 d . . . . .
C61 C 0.6271(15) 0.3050(10) 0.838(2) 0.085(13) Uani 0.604(12) 1 d G U P A 1
C62 C 0.6072(15) 0.3269(11) 0.735(2) 0.062(8) Uani 0.604(12) 1 d G U P A 1
C63 C 0.5090(18) 0.3523(10) 0.6955(15) 0.083(10) Uani 0.604(12) 1 d G U P A 1
H63 H 0.495346 0.367297 0.625162 0.099 Uiso 0.604(12) 1 calc R U P A 1
C64 C 0.4307(14) 0.3558(11) 0.7586(19) 0.067(10) Uani 0.604(12) 1 d G U P A 1
H64 H 0.363552 0.373210 0.731246 0.080 Uiso 0.604(12) 1 calc R U P A 1
C65 C 0.4506(17) 0.3340(12) 0.8615(18) 0.099(16) Uani 0.604(12) 1 d G U P A 1
H65 H 0.397115 0.336357 0.904593 0.119 Uiso 0.604(12) 1 calc R U P A 1
C66 C 0.549(2) 0.3086(10) 0.9015(16) 0.066(9) Uani 0.604(12) 1 d G U P A 1
H66 H 0.562474 0.293590 0.971857 0.079 Uiso 0.604(12) 1 calc R U P A 1
Cl61 Cl 0.7453(6) 0.2727(4) 0.8832(8) 0.090(3) Uani 0.604(12) 1 d . U P A 1
Cl62 Cl 0.7021(9) 0.3303(5) 0.6580(10) 0.115(4) Uani 0.604(12) 1 d . U P A 1
C71 C 0.624(2) 0.3067(14) 0.802(3) 0.037(10) Uani 0.396(12) 1 d G U P A 2
C72 C 0.540(3) 0.3348(19) 0.736(2) 0.096(19) Uani 0.396(12) 1 d G U P A 2
C73 C 0.446(3) 0.347(2) 0.773(3) 0.16(5) Uani 0.396(12) 1 d G U P A 2
H73 H 0.389120 0.366367 0.727478 0.198 Uiso 0.396(12) 1 calc R U P A 2
C74 C 0.435(2) 0.3313(19) 0.875(3) 0.10(2) Uani 0.396(12) 1 d G U P A 2
H74 H 0.370753 0.339743 0.899931 0.118 Uiso 0.396(12) 1 calc R U P A 2
C75 C 0.518(2) 0.3032(12) 0.9409(19) 0.019(7) Uani 0.396(12) 1 d G U P A 2
H75 H 0.510963 0.292380 1.010894 0.023 Uiso 0.396(12) 1 calc R U P A 2
C76 C 0.6126(17) 0.2909(12) 0.904(2) 0.061(12) Uani 0.396(12) 1 d G U P A 2
H76 H 0.669541 0.271639 0.949404 0.073 Uiso 0.396(12) 1 calc R U P A 2
Cl71 Cl 0.7324(13) 0.2903(10) 0.7531(19) 0.145(10) Uani 0.396(12) 1 d . U P A 2
Cl72 Cl 0.5360(17) 0.3509(6) 0.6055(10) 0.123(7) Uani 0.396(12) 1 d . U P A 2
Cl81 Cl 1.0963(13) 0.6514(6) 0.2115(12) 0.195(5) Uani 0.75 1 d . U P B 3
Cl82 Cl 0.9926(8) 0.7040(4) 0.0067(7) 0.127(3) Uani 0.75 1 d . U P B 3
C81 C 0.9736(11) 0.6740(7) 0.2130(16) 0.076(7) Uani 0.75 1 d G U P B 3
C82 C 0.9247(15) 0.6992(8) 0.1179(13) 0.124(11) Uani 0.75 1 d G U P B 3
C83 C 0.8210(15) 0.7205(8) 0.1071(13) 0.156(14) Uani 0.75 1 d G U P B 3
H83 H 0.787598 0.737749 0.042083 0.187 Uiso 0.75 1 calc R U P B 3
C84 C 0.7660(11) 0.7165(8) 0.1916(17) 0.082(7) Uani 0.75 1 d G U P B 3
H84 H 0.695089 0.731052 0.184281 0.098 Uiso 0.75 1 calc R U P B 3
C85 C 0.8148(14) 0.6913(7) 0.2868(14) 0.085(8) Uani 0.75 1 d G U P B 3
H85 H 0.777272 0.688545 0.344521 0.102 Uiso 0.75 1 calc R U P B 3
C86 C 0.9186(15) 0.6700(7) 0.2975(13) 0.100(9) Uani 0.75 1 d G U P B 3
H86 H 0.951966 0.652733 0.362563 0.120 Uiso 0.75 1 calc R U P B 3


_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 N2 1.848(11) . ?
Ni1 N1 1.874(11) . ?
Ni1 C4 2.028(16) . ?
Ni1 C1 2.096(13) . ?
Ni1 C2 2.101(14) . ?
Ni1 C5 2.105(14) . ?
Ni1 C3 2.129(15) . ?
N1 C6 1.319(17) . ?
N1 C10 1.483(17) . ?
N2 C8 1.325(17) . ?
N2 C19 1.442(17) . ?
C1 C5 1.38(2) . ?
C1 C2 1.44(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.47(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.40(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.42(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C8 1.479(19) . ?
C6 C7 1.49(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.490(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C17 1.358(19) . ?
C10 C11 1.381(19) . ?
C11 C13 1.40(2) . ?
C11 C12 1.55(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.40(2) . ?
C13 H13 0.9500 . ?
C14 C16 1.34(2) . ?
C14 C15 1.51(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.437(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.50(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C26 1.36(2) . ?
C19 C20 1.38(2) . ?
C20 C22 1.43(2) . ?
C20 C21 1.48(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.44(2) . ?
C22 H22 0.9500 . ?
C23 C25 1.32(2) . ?
C23 C24 1.51(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.45(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.49(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Al1 C28 1.92(2) . ?
Al1 Cl1 2.124(7) . ?
Al1 Cl2 2.141(8) . ?
Al1 Cl3 2.166(6) . ?
C28 C29 1.53(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Ni2 N4 1.849(10) . ?
Ni2 N3 1.858(11) . ?
Ni2 C32 2.042(16) . ?
Ni2 C34 2.065(14) . ?
Ni2 C35 2.071(14) . ?
Ni2 C31 2.124(16) . ?
Ni2 C33 2.143(17) . ?
N3 C36 1.278(17) . ?
N3 C40 1.427(16) . ?
N4 C38 1.322(17) . ?
N4 C49 1.436(16) . ?
C31 C35 1.41(2) . ?
C31 C32 1.42(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.37(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.37(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.39(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.478(19) . ?
C36 C38 1.487(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.428(18) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C47 1.39(2) . ?
C40 C41 1.415(19) . ?
C41 C43 1.379(19) . ?
C41 C42 1.55(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.35(2) . ?
C43 H43 0.9500 . ?
C44 C46 1.41(2) . ?
C44 C45 1.51(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.37(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.56(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.41(2) . ?
C49 C56 1.420(19) . ?
C50 C52 1.37(2) . ?
C50 C51 1.51(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.41(2) . ?
C52 H52 0.9500 . ?
C53 C55 1.38(2) . ?
C53 C54 1.51(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.39(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.48(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
Al2 C58 1.946(15) . ?
Al2 Cl5 2.153(6) . ?
Al2 Cl4 2.165(6) . ?
Al2 Cl6 2.167(7) . ?
C58 C59 1.60(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 Cl61 1.683(18) . ?
C62 C63 1.3900 . ?
C62 Cl62 1.694(19) . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 Cl71 1.66(3) . ?
C72 C73 1.3900 . ?
C72 Cl72 1.70(3) . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
Cl81 C81 1.647(19) . ?
Cl82 C82 1.793(16) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 H86 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 83.9(5) . . ?
N2 Ni1 C4 102.0(6) . . ?
N1 Ni1 C4 173.8(6) . . ?
N2 Ni1 C1 150.9(6) . . ?
N1 Ni1 C1 109.3(6) . . ?
C4 Ni1 C1 66.3(6) . . ?
N2 Ni1 C2 161.8(5) . . ?
N1 Ni1 C2 106.1(6) . . ?
C4 Ni1 C2 67.7(6) . . ?
C1 Ni1 C2 40.2(6) . . ?
N2 Ni1 C5 115.7(6) . . ?
N1 Ni1 C5 138.6(6) . . ?
C4 Ni1 C5 40.3(7) . . ?
C1 Ni1 C5 38.3(6) . . ?
C2 Ni1 C5 66.8(6) . . ?
N2 Ni1 C3 122.2(5) . . ?
N1 Ni1 C3 135.4(6) . . ?
C4 Ni1 C3 39.4(7) . . ?
C1 Ni1 C3 66.5(6) . . ?
C2 Ni1 C3 40.5(6) . . ?
C5 Ni1 C3 66.4(7) . . ?
C6 N1 C10 120.7(11) . . ?
C6 N1 Ni1 115.6(9) . . ?
C10 N1 Ni1 123.6(9) . . ?
C8 N2 C19 121.0(11) . . ?
C8 N2 Ni1 115.6(9) . . ?
C19 N2 Ni1 123.3(9) . . ?
C5 C1 C2 110.3(14) . . ?
C5 C1 Ni1 71.2(8) . . ?
C2 C1 Ni1 70.1(8) . . ?
C5 C1 H1 124.9 . . ?
C2 C1 H1 124.9 . . ?
Ni1 C1 H1 125.4 . . ?
C1 C2 C3 105.6(14) . . ?
C1 C2 Ni1 69.7(8) . . ?
C3 C2 Ni1 70.7(8) . . ?
C1 C2 H2 127.2 . . ?
C3 C2 H2 127.2 . . ?
Ni1 C2 H2 124.0 . . ?
C4 C3 C2 106.5(15) . . ?
C4 C3 Ni1 66.4(9) . . ?
C2 C3 Ni1 68.7(8) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
Ni1 C3 H3 129.6 . . ?
C3 C4 C5 110.0(14) . . ?
C3 C4 Ni1 74.2(9) . . ?
C5 C4 Ni1 72.8(9) . . ?
C3 C4 H4 125.0 . . ?
C5 C4 H4 125.0 . . ?
Ni1 C4 H4 119.7 . . ?
C1 C5 C4 107.1(14) . . ?
C1 C5 Ni1 70.5(8) . . ?
C4 C5 Ni1 66.9(8) . . ?
C1 C5 H5 126.4 . . ?
C4 C5 H5 126.4 . . ?
Ni1 C5 H5 127.7 . . ?
N1 C6 C8 111.9(12) . . ?
N1 C6 C7 126.0(13) . . ?
C8 C6 C7 122.0(13) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C6 112.9(12) . . ?
N2 C8 C9 126.4(12) . . ?
C6 C8 C9 120.6(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C10 C11 125.3(13) . . ?
C17 C10 N1 117.5(12) . . ?
C11 C10 N1 117.2(12) . . ?
C10 C11 C13 115.9(14) . . ?
C10 C11 C12 120.7(12) . . ?
C13 C11 C12 123.3(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 C14 122.0(14) . . ?
C11 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C16 C14 C13 118.9(13) . . ?
C16 C14 C15 120.8(15) . . ?
C13 C14 C15 120.3(15) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 C17 121.9(14) . . ?
C14 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C10 C17 C16 115.9(13) . . ?
C10 C17 C18 123.1(13) . . ?
C16 C17 C18 121.0(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C19 C20 126.5(13) . . ?
C26 C19 N2 116.1(12) . . ?
C20 C19 N2 117.0(13) . . ?
C19 C20 C22 116.2(15) . . ?
C19 C20 C21 123.4(13) . . ?
C22 C20 C21 120.4(14) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C23 120.0(15) . . ?
C20 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C25 C23 C22 119.0(14) . . ?
C25 C23 C24 122.6(19) . . ?
C22 C23 C24 118.3(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C26 123.7(16) . . ?
C23 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C19 C26 C25 114.7(14) . . ?
C19 C26 C27 124.4(13) . . ?
C25 C26 C27 120.9(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 Al1 Cl1 115.2(8) . . ?
C28 Al1 Cl2 112.2(7) . . ?
Cl1 Al1 Cl2 105.8(4) . . ?
C28 Al1 Cl3 109.5(7) . . ?
Cl1 Al1 Cl3 106.5(3) . . ?
Cl2 Al1 Cl3 107.2(3) . . ?
C29 C28 Al1 110.0(17) . . ?
C29 C28 H28A 109.7 . . ?
Al1 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
Al1 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 Ni2 N3 82.8(5) . . ?
N4 Ni2 C32 172.0(6) . . ?
N3 Ni2 C32 105.1(6) . . ?
N4 Ni2 C34 107.6(5) . . ?
N3 Ni2 C34 158.7(6) . . ?
C32 Ni2 C34 64.4(7) . . ?
N4 Ni2 C35 108.0(5) . . ?
N3 Ni2 C35 155.7(6) . . ?
C32 Ni2 C35 65.2(6) . . ?
C34 Ni2 C35 39.4(6) . . ?
N4 Ni2 C31 137.2(7) . . ?
N3 Ni2 C31 119.0(6) . . ?
C32 Ni2 C31 39.8(7) . . ?
C34 Ni2 C31 66.0(7) . . ?
C35 Ni2 C31 39.2(6) . . ?
N4 Ni2 C33 136.1(7) . . ?
N3 Ni2 C33 122.4(6) . . ?
C32 Ni2 C33 38.0(7) . . ?
C34 Ni2 C33 38.0(6) . . ?
C35 Ni2 C33 64.7(6) . . ?
C31 Ni2 C33 65.5(7) . . ?
C36 N3 C40 121.9(12) . . ?
C36 N3 Ni2 117.3(9) . . ?
C40 N3 Ni2 120.7(9) . . ?
C38 N4 C49 118.7(10) . . ?
C38 N4 Ni2 116.3(8) . . ?
C49 N4 Ni2 125.0(9) . . ?
C35 C31 C32 103.1(16) . . ?
C35 C31 Ni2 68.4(8) . . ?
C32 C31 Ni2 67.0(9) . . ?
C35 C31 H31 128.4 . . ?
C32 C31 H31 128.4 . . ?
Ni2 C31 H31 127.7 . . ?
C33 C32 C31 111.8(16) . . ?
C33 C32 Ni2 75.0(10) . . ?
C31 C32 Ni2 73.2(9) . . ?
C33 C32 H32 124.1 . . ?
C31 C32 H32 124.1 . . ?
Ni2 C32 H32 119.3 . . ?
C32 C33 C34 106.1(17) . . ?
C32 C33 Ni2 67.0(10) . . ?
C34 C33 Ni2 67.9(9) . . ?
C32 C33 H33 127.0 . . ?
C34 C33 H33 127.0 . . ?
Ni2 C33 H33 129.6 . . ?
C33 C34 C35 109.3(15) . . ?
C33 C34 Ni2 74.0(9) . . ?
C35 C34 Ni2 70.5(9) . . ?
C33 C34 H34 125.4 . . ?
C35 C34 H34 125.4 . . ?
Ni2 C34 H34 121.7 . . ?
C34 C35 C31 109.1(14) . . ?
C34 C35 Ni2 70.1(8) . . ?
C31 C35 Ni2 72.4(9) . . ?
C34 C35 H35 125.4 . . ?
C31 C35 H35 125.4 . . ?
Ni2 C35 H35 123.6 . . ?
N3 C36 C37 126.3(13) . . ?
N3 C36 C38 112.3(12) . . ?
C37 C36 C38 121.4(12) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C39 125.3(11) . . ?
N4 C38 C36 111.3(11) . . ?
C39 C38 C36 123.4(13) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C47 C40 C41 118.2(13) . . ?
C47 C40 N3 120.4(12) . . ?
C41 C40 N3 121.0(12) . . ?
C43 C41 C40 119.6(14) . . ?
C43 C41 C42 122.9(13) . . ?
C40 C41 C42 117.5(12) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C41 122.0(15) . . ?
C44 C43 H43 119.0 . . ?
C41 C43 H43 119.0 . . ?
C43 C44 C46 119.0(14) . . ?
C43 C44 C45 121.4(16) . . ?
C46 C44 C45 119.5(17) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C44 119.9(16) . . ?
C47 C46 H46 120.0 . . ?
C44 C46 H46 120.0 . . ?
C46 C47 C40 121.3(14) . . ?
C46 C47 C48 118.1(13) . . ?
C40 C47 C48 120.6(13) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C56 122.1(12) . . ?
C50 C49 N4 120.0(11) . . ?
C56 C49 N4 117.6(12) . . ?
C52 C50 C49 118.6(14) . . ?
C52 C50 C51 121.8(15) . . ?
C49 C50 C51 119.6(12) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 C53 121.5(15) . . ?
C50 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C55 C53 C52 117.6(13) . . ?
C55 C53 C54 122.2(15) . . ?
C52 C53 C54 120.2(16) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 C56 124.2(14) . . ?
C53 C55 H55 117.9 . . ?
C56 C55 H55 117.9 . . ?
C55 C56 C49 115.7(14) . . ?
C55 C56 C57 120.7(13) . . ?
C49 C56 C57 123.6(13) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 Al2 Cl5 112.1(6) . . ?
C58 Al2 Cl4 111.1(5) . . ?
Cl5 Al2 Cl4 107.0(3) . . ?
C58 Al2 Cl6 111.7(6) . . ?
Cl5 Al2 Cl6 107.4(3) . . ?
Cl4 Al2 Cl6 107.3(3) . . ?
C59 C58 Al2 110.4(11) . . ?
C59 C58 H58A 109.6 . . ?
Al2 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
Al2 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 Cl61 118.9(17) . . ?
C66 C61 Cl61 121.1(17) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 Cl62 116.7(16) . . ?
C61 C62 Cl62 123.0(16) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 Cl71 118(2) . . ?
C76 C71 Cl71 122(2) . . ?
C71 C72 C73 120.0 . . ?
C71 C72 Cl72 126(2) . . ?
C73 C72 Cl72 114(2) . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 Cl81 113.3(14) . . ?
C86 C81 Cl81 126.7(14) . . ?
C83 C82 C81 120.0 . . ?
C83 C82 Cl82 118.9(13) . . ?
C81 C82 Cl82 121.1(13) . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 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 C6 -0.1(10) . . . . ?
C1 Ni1 N1 C6 153.3(10) . . . . ?
C2 Ni1 N1 C6 -164.6(10) . . . . ?
C5 Ni1 N1 C6 122.4(11) . . . . ?
C3 Ni1 N1 C6 -131.0(10) . . . . ?
N2 Ni1 N1 C10 -175.9(10) . . . . ?
C1 Ni1 N1 C10 -22.5(11) . . . . ?
C2 Ni1 N1 C10 19.6(11) . . . . ?
C5 Ni1 N1 C10 -53.4(13) . . . . ?
C3 Ni1 N1 C10 53.2(13) . . . . ?
N1 Ni1 N2 C8 -1.2(10) . . . . ?
C4 Ni1 N2 C8 176.7(11) . . . . ?
C1 Ni1 N2 C8 -120.8(13) . . . . ?
C2 Ni1 N2 C8 123.3(18) . . . . ?
C5 Ni1 N2 C8 -143.0(10) . . . . ?
C3 Ni1 N2 C8 139.9(10) . . . . ?
N1 Ni1 N2 C19 174.3(11) . . . . ?
C4 Ni1 N2 C19 -7.8(12) . . . . ?
C1 Ni1 N2 C19 54.7(17) . . . . ?
C2 Ni1 N2 C19 -61(2) . . . . ?
C5 Ni1 N2 C19 32.5(12) . . . . ?
C3 Ni1 N2 C19 -44.6(13) . . . . ?
C5 C1 C2 C3 2.0(16) . . . . ?
Ni1 C1 C2 C3 62.1(9) . . . . ?
C5 C1 C2 Ni1 -60.1(10) . . . . ?
C1 C2 C3 C4 -5.6(15) . . . . ?
Ni1 C2 C3 C4 55.7(10) . . . . ?
C1 C2 C3 Ni1 -61.4(9) . . . . ?
C2 C3 C4 C5 7.3(17) . . . . ?
Ni1 C3 C4 C5 64.5(11) . . . . ?
C2 C3 C4 Ni1 -57.2(10) . . . . ?
C2 C1 C5 C4 2.4(17) . . . . ?
Ni1 C1 C5 C4 -57.0(10) . . . . ?
C2 C1 C5 Ni1 59.4(10) . . . . ?
C3 C4 C5 C1 -6.2(17) . . . . ?
Ni1 C4 C5 C1 59.2(10) . . . . ?
C3 C4 C5 Ni1 -65.4(11) . . . . ?
C10 N1 C6 C8 177.2(11) . . . . ?
Ni1 N1 C6 C8 1.3(14) . . . . ?
C10 N1 C6 C7 -2(2) . . . . ?
Ni1 N1 C6 C7 -178.3(12) . . . . ?
C19 N2 C8 C6 -173.4(11) . . . . ?
Ni1 N2 C8 C6 2.2(15) . . . . ?
C19 N2 C8 C9 5(2) . . . . ?
Ni1 N2 C8 C9 -179.6(11) . . . . ?
N1 C6 C8 N2 -2.2(17) . . . . ?
C7 C6 C8 N2 177.3(13) . . . . ?
N1 C6 C8 C9 179.4(12) . . . . ?
C7 C6 C8 C9 -1(2) . . . . ?
C6 N1 C10 C17 94.3(15) . . . . ?
Ni1 N1 C10 C17 -90.1(14) . . . . ?
C6 N1 C10 C11 -87.2(16) . . . . ?
Ni1 N1 C10 C11 88.4(13) . . . . ?
C17 C10 C11 C13 -3(2) . . . . ?
N1 C10 C11 C13 178.6(12) . . . . ?
C17 C10 C11 C12 179.3(14) . . . . ?
N1 C10 C11 C12 1.0(19) . . . . ?
C10 C11 C13 C14 1(2) . . . . ?
C12 C11 C13 C14 178.3(14) . . . . ?
C11 C13 C14 C16 2(2) . . . . ?
C11 C13 C14 C15 -178.5(15) . . . . ?
C13 C14 C16 C17 -3(2) . . . . ?
C15 C14 C16 C17 177.4(15) . . . . ?
C11 C10 C17 C16 2(2) . . . . ?
N1 C10 C17 C16 -179.7(13) . . . . ?
C11 C10 C17 C18 -177.2(14) . . . . ?
N1 C10 C17 C18 1(2) . . . . ?
C14 C16 C17 C10 1(2) . . . . ?
C14 C16 C17 C18 -179.4(14) . . . . ?
C8 N2 C19 C26 87.3(16) . . . . ?
Ni1 N2 C19 C26 -88.0(14) . . . . ?
C8 N2 C19 C20 -100.0(16) . . . . ?
Ni1 N2 C19 C20 84.7(14) . . . . ?
C26 C19 C20 C22 0(2) . . . . ?
N2 C19 C20 C22 -171.4(12) . . . . ?
C26 C19 C20 C21 176.9(15) . . . . ?
N2 C19 C20 C21 5(2) . . . . ?
C19 C20 C22 C23 -1(2) . . . . ?
C21 C20 C22 C23 -177.4(15) . . . . ?
C20 C22 C23 C25 2(2) . . . . ?
C20 C22 C23 C24 -179.3(14) . . . . ?
C22 C23 C25 C26 -2(2) . . . . ?
C24 C23 C25 C26 178.8(15) . . . . ?
C20 C19 C26 C25 -1(2) . . . . ?
N2 C19 C26 C25 171.1(12) . . . . ?
C20 C19 C26 C27 -180.0(15) . . . . ?
N2 C19 C26 C27 -8(2) . . . . ?
C23 C25 C26 C19 2(2) . . . . ?
C23 C25 C26 C27 -179.0(16) . . . . ?
N4 Ni2 N3 C36 -1.4(10) . . . . ?
C32 Ni2 N3 C36 180.0(12) . . . . ?
C34 Ni2 N3 C36 -122.5(17) . . . . ?
C35 Ni2 N3 C36 117.1(14) . . . . ?
C31 Ni2 N3 C36 139.4(11) . . . . ?
C33 Ni2 N3 C36 -142.7(11) . . . . ?
N4 Ni2 N3 C40 -178.9(10) . . . . ?
C32 Ni2 N3 C40 2.5(13) . . . . ?
C34 Ni2 N3 C40 60.0(19) . . . . ?
C35 Ni2 N3 C40 -60.4(17) . . . . ?
C31 Ni2 N3 C40 -38.1(12) . . . . ?
C33 Ni2 N3 C40 39.9(12) . . . . ?
N3 Ni2 N4 C38 0.4(9) . . . . ?
C34 Ni2 N4 C38 161.3(10) . . . . ?
C35 Ni2 N4 C38 -157.2(10) . . . . ?
C31 Ni2 N4 C38 -125.2(11) . . . . ?
C33 Ni2 N4 C38 130.8(10) . . . . ?
N3 Ni2 N4 C49 -178.9(11) . . . . ?
C34 Ni2 N4 C49 -18.0(12) . . . . ?
C35 Ni2 N4 C49 23.5(12) . . . . ?
C31 Ni2 N4 C49 55.5(14) . . . . ?
C33 Ni2 N4 C49 -48.5(14) . . . . ?
C35 C31 C32 C33 6.3(17) . . . . ?
Ni2 C31 C32 C33 65.6(12) . . . . ?
C35 C31 C32 Ni2 -59.3(10) . . . . ?
C31 C32 C33 C34 -7.7(18) . . . . ?
Ni2 C32 C33 C34 56.8(11) . . . . ?
C31 C32 C33 Ni2 -64.5(11) . . . . ?
C32 C33 C34 C35 5.9(18) . . . . ?
Ni2 C33 C34 C35 62.1(10) . . . . ?
C32 C33 C34 Ni2 -56.2(11) . . . . ?
C33 C34 C35 C31 -2.1(17) . . . . ?
Ni2 C34 C35 C31 62.3(10) . . . . ?
C33 C34 C35 Ni2 -64.3(11) . . . . ?
C32 C31 C35 C34 -2.5(16) . . . . ?
Ni2 C31 C35 C34 -60.8(10) . . . . ?
C32 C31 C35 Ni2 58.3(10) . . . . ?
C40 N3 C36 C37 -1(2) . . . . ?
Ni2 N3 C36 C37 -178.7(11) . . . . ?
C40 N3 C36 C38 179.4(11) . . . . ?
Ni2 N3 C36 C38 2.0(14) . . . . ?
C49 N4 C38 C39 -2.0(19) . . . . ?
Ni2 N4 C38 C39 178.6(10) . . . . ?
C49 N4 C38 C36 179.8(11) . . . . ?
Ni2 N4 C38 C36 0.5(14) . . . . ?
N3 C36 C38 N4 -1.6(16) . . . . ?
C37 C36 C38 N4 179.1(12) . . . . ?
N3 C36 C38 C39 -179.8(12) . . . . ?
C37 C36 C38 C39 0.9(19) . . . . ?
C36 N3 C40 C47 99.9(16) . . . . ?
Ni2 N3 C40 C47 -82.8(14) . . . . ?
C36 N3 C40 C41 -88.2(16) . . . . ?
Ni2 N3 C40 C41 89.1(15) . . . . ?
C47 C40 C41 C43 2(2) . . . . ?
N3 C40 C41 C43 -170.5(13) . . . . ?
C47 C40 C41 C42 -179.5(13) . . . . ?
N3 C40 C41 C42 8(2) . . . . ?
C40 C41 C43 C44 -2(2) . . . . ?
C42 C41 C43 C44 179.5(15) . . . . ?
C41 C43 C44 C46 2(2) . . . . ?
C41 C43 C44 C45 177.9(14) . . . . ?
C43 C44 C46 C47 -2(2) . . . . ?
C45 C44 C46 C47 -178.3(14) . . . . ?
C44 C46 C47 C40 2(2) . . . . ?
C44 C46 C47 C48 -178.5(14) . . . . ?
C41 C40 C47 C46 -2(2) . . . . ?
N3 C40 C47 C46 170.1(13) . . . . ?
C41 C40 C47 C48 178.9(13) . . . . ?
N3 C40 C47 C48 -9(2) . . . . ?
C38 N4 C49 C50 -92.4(15) . . . . ?
Ni2 N4 C49 C50 86.9(14) . . . . ?
C38 N4 C49 C56 94.1(15) . . . . ?
Ni2 N4 C49 C56 -86.6(14) . . . . ?
C56 C49 C50 C52 -4(2) . . . . ?
N4 C49 C50 C52 -176.8(13) . . . . ?
C56 C49 C50 C51 175.6(14) . . . . ?
N4 C49 C50 C51 2(2) . . . . ?
C49 C50 C52 C53 -1(2) . . . . ?
C51 C50 C52 C53 179.9(15) . . . . ?
C50 C52 C53 C55 5(2) . . . . ?
C50 C52 C53 C54 -173.6(16) . . . . ?
C52 C53 C55 C56 -5(2) . . . . ?
C54 C53 C55 C56 173.4(16) . . . . ?
C53 C55 C56 C49 1(2) . . . . ?
C53 C55 C56 C57 -178.7(15) . . . . ?
C50 C49 C56 C55 4(2) . . . . ?
N4 C49 C56 C55 176.9(13) . . . . ?
C50 C49 C56 C57 -176.7(13) . . . . ?
N4 C49 C56 C57 -3(2) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
Cl61 C61 C62 C63 178.1(19) . . . . ?
C66 C61 C62 Cl62 173.7(19) . . . . ?
Cl61 C61 C62 Cl62 -8.2(16) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
Cl62 C62 C63 C64 -174.1(18) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
Cl61 C61 C66 C65 -178.0(19) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
Cl71 C71 C72 C73 177(3) . . . . ?
C76 C71 C72 Cl72 -173(3) . . . . ?
Cl71 C71 C72 Cl72 4(4) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
Cl72 C72 C73 C74 174(3) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
Cl71 C71 C76 C75 -177(3) . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
Cl81 C81 C82 C83 -179.8(13) . . . . ?
C86 C81 C82 Cl82 -179.0(14) . . . . ?
Cl81 C81 C82 Cl82 1.2(14) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
Cl82 C82 C83 C84 179.0(14) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
Cl81 C81 C86 C85 179.8(15) . . . . ?

_refine_diff_density_max         1.093
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.079

