# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_mcmh130314

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C34 H44 N3 Ni), 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C70 H91 F12 N7 Ni2 P2'
_chemical_formula_weight         1437.86

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   36.2607(19)
_cell_length_b                   16.6530(9)
_cell_length_c                   12.6625(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1980(10)
_cell_angle_gamma                90.00
_cell_volume                     7586.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9789
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.94

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3016
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7707
_exptl_absorpt_correction_T_max  0.8876
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            96242
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         28.04
_reflns_number_total             18359
_reflns_number_gt                14136
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0382P)²+6.2825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18359
_refine_ls_number_parameters     857
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.12692(5) 0.49438(12) 0.20516(15) 0.0244(4) Uani 1 1 d . . .
C2 C 0.10494(7) 0.52815(16) 0.35857(18) 0.0442(6) Uani 1 1 d . . .
H2 H 0.0880 0.5421 0.4071 0.053 Uiso 1 1 calc R . .
C3 C 0.14170(6) 0.51944(15) 0.38147(17) 0.0368(5) Uani 1 1 d . . .
H3 H 0.1560 0.5266 0.4490 0.044 Uiso 1 1 calc R . .
C4 C 0.05791(6) 0.50725(17) 0.20047(18) 0.0420(6) Uani 1 1 d . . .
C5 C 0.04094(7) 0.43163(19) 0.2003(2) 0.0523(7) Uani 1 1 d . . .
C6 C 0.00316(8) 0.4285(2) 0.1597(2) 0.0672(9) Uani 1 1 d . . .
H6 H -0.0095 0.3784 0.1572 0.081 Uiso 1 1 calc R . .
C7 C -0.01580(8) 0.4959(2) 0.1237(3) 0.0738(10) Uani 1 1 d . . .
H7 H -0.0415 0.4922 0.0976 0.089 Uiso 1 1 calc R . .
C8 C 0.00174(7) 0.5688(2) 0.1247(3) 0.0664(9) Uani 1 1 d . . .
H8 H -0.0119 0.6149 0.0985 0.080 Uiso 1 1 calc R . .
C9 C 0.03957(6) 0.57660(18) 0.1637(2) 0.0492(7) Uani 1 1 d . . .
C10 C 0.06112(9) 0.3571(2) 0.2456(3) 0.0678(9) Uani 1 1 d . . .
H10 H 0.0884 0.3684 0.2505 0.081 Uiso 1 1 calc R . .
C11 C 0.05344(10) 0.2829(2) 0.1754(3) 0.0865(12) Uani 1 1 d . . .
H11A H 0.0271 0.2684 0.1717 0.130 Uiso 1 1 calc R . .
H11B H 0.0688 0.2382 0.2058 0.130 Uiso 1 1 calc R . .
H11C H 0.0595 0.2946 0.1037 0.130 Uiso 1 1 calc R . .
C12 C 0.05233(14) 0.3403(3) 0.3586(3) 0.1131(16) Uani 1 1 d . . .
H12A H 0.0260 0.3258 0.3563 0.170 Uiso 1 1 calc R . .
H12B H 0.0575 0.3885 0.4025 0.170 Uiso 1 1 calc R . .
H12C H 0.0678 0.2959 0.3894 0.170 Uiso 1 1 calc R . .
C13 C 0.05809(7) 0.65901(18) 0.1678(2) 0.0562(8) Uani 1 1 d . . .
H13 H 0.0856 0.6504 0.1768 0.067 Uiso 1 1 calc R . .
C14 C 0.04864(9) 0.7065(2) 0.2645(3) 0.0939(14) Uani 1 1 d . . .
H14A H 0.0617 0.7582 0.2678 0.141 Uiso 1 1 calc R . .
H14B H 0.0565 0.6759 0.3296 0.141 Uiso 1 1 calc R . .
H14C H 0.0218 0.7158 0.2579 0.141 Uiso 1 1 calc R . .
C15 C 0.04804(8) 0.7070(2) 0.0666(3) 0.0772(11) Uani 1 1 d . . .
H15A H 0.0540 0.6756 0.0055 0.116 Uiso 1 1 calc R . .
H15B H 0.0622 0.7572 0.0710 0.116 Uiso 1 1 calc R . .
H15C H 0.0214 0.7191 0.0579 0.116 Uiso 1 1 calc R . .
C16 C 0.19323(5) 0.47648(12) 0.28181(15) 0.0266(4) Uani 1 1 d . . .
C17 C 0.21751(6) 0.53476(13) 0.25285(17) 0.0329(5) Uani 1 1 d . . .
C18 C 0.25463(6) 0.51264(16) 0.2536(2) 0.0443(6) Uani 1 1 d . . .
H18 H 0.2720 0.5511 0.2347 0.053 Uiso 1 1 calc R . .
C19 C 0.26647(7) 0.43607(17) 0.2812(2) 0.0527(7) Uani 1 1 d . . .
H19 H 0.2919 0.4222 0.2811 0.063 Uiso 1 1 calc R . .
C20 C 0.24175(7) 0.37933(16) 0.3088(2) 0.0479(6) Uani 1 1 d . . .
H20 H 0.2503 0.3267 0.3274 0.057 Uiso 1 1 calc R . .
C21 C 0.20437(6) 0.39804(14) 0.30990(17) 0.0354(5) Uani 1 1 d . . .
C22 C 0.20494(6) 0.62034(14) 0.2278(2) 0.0400(5) Uani 1 1 d . . .
H22 H 0.1772 0.6200 0.2118 0.048 Uiso 1 1 calc R . .
C23 C 0.22051(8) 0.65412(18) 0.1310(2) 0.0580(7) Uani 1 1 d . . .
H23A H 0.2107 0.7084 0.1162 0.087 Uiso 1 1 calc R . .
H23B H 0.2132 0.6195 0.0694 0.087 Uiso 1 1 calc R . .
H23C H 0.2477 0.6563 0.1452 0.087 Uiso 1 1 calc R . .
C24 C 0.21524(8) 0.67352(16) 0.3255(2) 0.0565(7) Uani 1 1 d . . .
H24A H 0.2423 0.6743 0.3436 0.085 Uiso 1 1 calc R . .
H24B H 0.2038 0.6521 0.3857 0.085 Uiso 1 1 calc R . .
H24C H 0.2062 0.7282 0.3098 0.085 Uiso 1 1 calc R . .
C25 C 0.17750(7) 0.33546(14) 0.3427(2) 0.0435(6) Uani 1 1 d . . .
H25 H 0.1517 0.3540 0.3174 0.052 Uiso 1 1 calc R . .
C26 C 0.18274(9) 0.25266(15) 0.2938(2) 0.0580(7) Uani 1 1 d . . .
H26A H 0.1834 0.2584 0.2170 0.087 Uiso 1 1 calc R . .
H26B H 0.1620 0.2176 0.3063 0.087 Uiso 1 1 calc R . .
H26C H 0.2061 0.2290 0.3268 0.087 Uiso 1 1 calc R . .
C27 C 0.18122(10) 0.32826(18) 0.4643(2) 0.0654(8) Uani 1 1 d . . .
H27A H 0.2060 0.3081 0.4909 0.098 Uiso 1 1 calc R . .
H27B H 0.1624 0.2910 0.4843 0.098 Uiso 1 1 calc R . .
H27C H 0.1776 0.3811 0.4953 0.098 Uiso 1 1 calc R . .
C28 C 0.16311(7) 0.43272(15) -0.05999(18) 0.0415(6) Uani 1 1 d . . .
H28 H 0.1814 0.4609 -0.0929 0.050 Uiso 1 1 calc R . .
C29 C 0.12390(7) 0.43062(14) -0.09667(18) 0.0427(6) Uani 1 1 d . . .
H29 H 0.1119 0.4585 -0.1569 0.051 Uiso 1 1 calc R . .
C30 C 0.10659(7) 0.38137(14) -0.02992(19) 0.0419(5) Uani 1 1 d . . .
H30 H 0.0812 0.3654 -0.0389 0.050 Uiso 1 1 calc R . .
C31 C 0.13428(7) 0.35941(13) 0.05490(18) 0.0368(5) Uani 1 1 d . . .
H31 H 0.1300 0.3310 0.1173 0.044 Uiso 1 1 calc R . .
C32 C 0.16957(7) 0.38717(14) 0.03062(19) 0.0385(5) Uani 1 1 d . . .
H32 H 0.1931 0.3761 0.0699 0.046 Uiso 1 1 calc R . .
C33 C 0.13166(7) 0.65210(14) -0.01099(17) 0.0389(5) Uani 1 1 d . . .
C34 C 0.13528(9) 0.73274(14) -0.0526(2) 0.0521(7) Uani 1 1 d . . .
H34A H 0.1581 0.7574 -0.0175 0.078 Uiso 1 1 calc R . .
H34B H 0.1138 0.7651 -0.0387 0.078 Uiso 1 1 calc R . .
H34C H 0.1363 0.7300 -0.1294 0.078 Uiso 1 1 calc R . .
C35 C 0.37908(5) 0.49342(11) 0.70686(15) 0.0245(4) Uani 1 1 d . . .
C36 C 0.38928(7) 0.53149(14) 0.54148(17) 0.0377(5) Uani 1 1 d . . .
H36 H 0.4020 0.5473 0.4836 0.045 Uiso 1 1 calc R . .
C37 C 0.35256(6) 0.52290(14) 0.53997(16) 0.0358(5) Uani 1 1 d . . .
H37 H 0.3341 0.5315 0.4808 0.043 Uiso 1 1 calc R . .
C38 C 0.44485(6) 0.50345(15) 0.67306(18) 0.0375(5) Uani 1 1 d . . .
C39 C 0.46481(6) 0.56557(17) 0.7266(2) 0.0456(6) Uani 1 1 d . . .
C40 C 0.50291(7) 0.5529(2) 0.7542(3) 0.0628(8) Uani 1 1 d . . .
H40 H 0.5176 0.5936 0.7914 0.075 Uiso 1 1 calc R . .
C41 C 0.51947(8) 0.4823(2) 0.7283(3) 0.0723(10) Uani 1 1 d . . .
H41 H 0.5454 0.4746 0.7485 0.087 Uiso 1 1 calc R . .
C42 C 0.49888(8) 0.4228(2) 0.6734(3) 0.0655(9) Uani 1 1 d . . .
H42 H 0.5109 0.3751 0.6551 0.079 Uiso 1 1 calc R . .
C43 C 0.46078(7) 0.43115(17) 0.6442(2) 0.0487(6) Uani 1 1 d . . .
C44 C 0.44729(7) 0.64530(17) 0.7502(2) 0.0507(7) Uani 1 1 d . . .
H44 H 0.4197 0.6384 0.7366 0.061 Uiso 1 1 calc R . .
C45 C 0.45685(9) 0.6712(2) 0.8665(3) 0.0729(10) Uani 1 1 d . . .
H45A H 0.4477 0.6308 0.9131 0.109 Uiso 1 1 calc R . .
H45B H 0.4451 0.7230 0.8774 0.109 Uiso 1 1 calc R . .
H45C H 0.4839 0.6762 0.8833 0.109 Uiso 1 1 calc R . .
C46 C 0.45799(9) 0.7101(2) 0.6742(3) 0.0702(9) Uani 1 1 d . . .
H46A H 0.4850 0.7178 0.6849 0.105 Uiso 1 1 calc R . .
H46B H 0.4457 0.7607 0.6884 0.105 Uiso 1 1 calc R . .
H46C H 0.4502 0.6935 0.6006 0.105 Uiso 1 1 calc R . .
C47 C 0.43828(8) 0.36604(18) 0.5816(2) 0.0575(7) Uani 1 1 d . . .
H47 H 0.4114 0.3781 0.5845 0.069 Uiso 1 1 calc R . .
C48 C 0.44587(10) 0.2816(2) 0.6283(3) 0.0828(11) Uani 1 1 d . . .
H48A H 0.4715 0.2660 0.6210 0.124 Uiso 1 1 calc R . .
H48B H 0.4286 0.2432 0.5898 0.124 Uiso 1 1 calc R . .
H48C H 0.4423 0.2818 0.7037 0.124 Uiso 1 1 calc R . .
C49 C 0.44464(14) 0.3677(3) 0.4648(3) 0.1064(15) Uani 1 1 d . . .
H49A H 0.4395 0.4217 0.4359 0.160 Uiso 1 1 calc R . .
H49B H 0.4280 0.3290 0.4246 0.160 Uiso 1 1 calc R . .
H49C H 0.4705 0.3535 0.4588 0.160 Uiso 1 1 calc R . .
C50 C 0.31026(6) 0.47597(13) 0.66681(17) 0.0318(4) Uani 1 1 d . . .
C51 C 0.30130(7) 0.39384(14) 0.66514(18) 0.0387(5) Uani 1 1 d . . .
C52 C 0.26534(8) 0.37332(18) 0.6816(2) 0.0547(7) Uani 1 1 d . . .
H52 H 0.2583 0.3184 0.6813 0.066 Uiso 1 1 calc R . .
C53 C 0.23984(7) 0.4313(2) 0.6981(2) 0.0601(8) Uani 1 1 d . . .
H53 H 0.2154 0.4159 0.7091 0.072 Uiso 1 1 calc R . .
C54 C 0.24913(7) 0.51138(18) 0.6992(2) 0.0526(7) Uani 1 1 d . . .
H54 H 0.2310 0.5506 0.7102 0.063 Uiso 1 1 calc R . .
C55 C 0.28496(6) 0.53562(15) 0.68413(19) 0.0395(5) Uani 1 1 d . . .
C56 C 0.32881(7) 0.33061(15) 0.6388(2) 0.0469(6) Uani 1 1 d . . .
H56 H 0.3543 0.3511 0.6647 0.056 Uiso 1 1 calc R . .
C57 C 0.32442(10) 0.24969(17) 0.6931(3) 0.0670(9) Uani 1 1 d . . .
H57A H 0.3247 0.2579 0.7698 0.101 Uiso 1 1 calc R . .
H57B H 0.3450 0.2143 0.6805 0.101 Uiso 1 1 calc R . .
H57C H 0.3008 0.2251 0.6637 0.101 Uiso 1 1 calc R . .
C58 C 0.32673(10) 0.31953(17) 0.5179(2) 0.0627(8) Uani 1 1 d . . .
H58A H 0.3026 0.2964 0.4903 0.094 Uiso 1 1 calc R . .
H58B H 0.3466 0.2834 0.5020 0.094 Uiso 1 1 calc R . .
H58C H 0.3296 0.3717 0.4842 0.094 Uiso 1 1 calc R . .
C59 C 0.29500(7) 0.62432(15) 0.6828(2) 0.0481(6) Uani 1 1 d . . .
H59 H 0.3227 0.6288 0.6893 0.058 Uiso 1 1 calc R . .
C60 C 0.27885(9) 0.6631(2) 0.5773(3) 0.0711(9) Uani 1 1 d . . .
H60A H 0.2890 0.6362 0.5183 0.107 Uiso 1 1 calc R . .
H60B H 0.2855 0.7201 0.5779 0.107 Uiso 1 1 calc R . .
H60C H 0.2517 0.6577 0.5681 0.107 Uiso 1 1 calc R . .
C61 C 0.28174(8) 0.66989(18) 0.7755(3) 0.0643(8) Uani 1 1 d . . .
H61A H 0.2545 0.6701 0.7675 0.096 Uiso 1 1 calc R . .
H61B H 0.2909 0.7253 0.7759 0.096 Uiso 1 1 calc R . .
H61C H 0.2913 0.6436 0.8426 0.096 Uiso 1 1 calc R . .
C62 C 0.37286(9) 0.37194(16) 0.9336(2) 0.0533(7) Uani 1 1 d . . .
H62 H 0.3494 0.3459 0.9282 0.064 Uiso 1 1 calc R . .
C63 C 0.38662(10) 0.42742(17) 1.0092(2) 0.0562(8) Uani 1 1 d . . .
H63 H 0.3732 0.4494 1.0622 0.067 Uiso 1 1 calc R . .
C64 C 0.42404(9) 0.44672(17) 0.9956(2) 0.0583(8) Uani 1 1 d . . .
H64 H 0.4399 0.4823 1.0388 0.070 Uiso 1 1 calc R . .
C65 C 0.43315(8) 0.40505(18) 0.9096(2) 0.0576(8) Uani 1 1 d . . .
H65 H 0.4566 0.4049 0.8836 0.069 Uiso 1 1 calc R . .
C66 C 0.40055(9) 0.36150(15) 0.8658(2) 0.0522(7) Uani 1 1 d . . .
H66 H 0.3981 0.3309 0.8019 0.063 Uiso 1 1 calc R . .
C67 C 0.36749(7) 0.64576(14) 0.92182(17) 0.0372(5) Uani 1 1 d . . .
C68 C 0.36213(9) 0.72590(15) 0.9630(2) 0.0526(7) Uani 1 1 d . . .
H68A H 0.3471 0.7226 1.0219 0.079 Uiso 1 1 calc R . .
H68B H 0.3493 0.7595 0.9062 0.079 Uiso 1 1 calc R . .
H68C H 0.3863 0.7496 0.9885 0.079 Uiso 1 1 calc R . .
C69 C 0.26912(8) 0.4012(2) 0.9770(3) 0.0644(8) Uani 1 1 d . . .
C70 C 0.28020(13) 0.4842(3) 0.9759(3) 0.0927(13) Uani 1 1 d . . .
H70A H 0.2940 0.4937 0.9153 0.139 Uiso 1 1 calc R . .
H70B H 0.2961 0.4968 1.0423 0.139 Uiso 1 1 calc R . .
H70C H 0.2581 0.5184 0.9695 0.139 Uiso 1 1 calc R . .
N1 N 0.09610(5) 0.51307(12) 0.25078(14) 0.0331(4) Uani 1 1 d . . .
N2 N 0.15489(4) 0.49785(10) 0.28739(13) 0.0253(3) Uani 1 1 d . . .
N3 N 0.12943(5) 0.58861(11) 0.02166(14) 0.0357(4) Uani 1 1 d . . .
N4 N 0.40524(5) 0.51290(11) 0.64334(13) 0.0304(4) Uani 1 1 d . . .
N5 N 0.34652(5) 0.49907(10) 0.64113(13) 0.0273(4) Uani 1 1 d . . .
N6 N 0.37227(5) 0.58296(11) 0.89027(14) 0.0346(4) Uani 1 1 d . . .
N7 N 0.26031(9) 0.3361(2) 0.9771(3) 0.0957(11) Uani 1 1 d . . .
F1 F 0.39635(4) 0.60673(9) 0.14937(11) 0.0516(4) Uani 1 1 d . . .
F2 F 0.33811(4) 0.61539(10) 0.31897(11) 0.0537(4) Uani 1 1 d . . .
F3 F 0.36994(7) 0.51639(10) 0.24906(15) 0.0871(7) Uani 1 1 d . . .
F4 F 0.40063(4) 0.62238(11) 0.32802(11) 0.0573(4) Uani 1 1 d . . .
F5 F 0.33404(5) 0.60085(12) 0.13974(12) 0.0653(5) Uani 1 1 d . . .
F6 F 0.36499(4) 0.70591(8) 0.22022(11) 0.0477(3) Uani 1 1 d . . .
F7 F 0.14616(6) 0.51632(9) 0.67526(13) 0.0667(5) Uani 1 1 d . . .
F8 F 0.17333(4) 0.62282(10) 0.60680(11) 0.0549(4) Uani 1 1 d . . .
F9 F 0.11085(4) 0.61008(9) 0.58034(10) 0.0483(4) Uani 1 1 d . . .
F10 F 0.17232(4) 0.61309(10) 0.78502(11) 0.0587(4) Uani 1 1 d . . .
F11 F 0.13722(4) 0.70667(8) 0.68997(10) 0.0452(3) Uani 1 1 d . . .
F12 F 0.10969(4) 0.60025(9) 0.75826(11) 0.0504(4) Uani 1 1 d . . .
P1 P 0.367193(18) 0.61064(4) 0.23390(4) 0.03651(14) Uani 1 1 d . . .
P2 P 0.141579(19) 0.61102(4) 0.68271(5) 0.03825(14) Uani 1 1 d . . .
Ni1 Ni 0.131246(7) 0.480407(16) 0.059216(19) 0.02509(7) Uani 1 1 d . . .
Ni2 Ni 0.385897(7) 0.479131(16) 0.85620(2) 0.02849(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.357(2) . ?
C1 N2 1.361(2) . ?
C1 Ni1 1.8885(19) . ?
C2 C3 1.336(3) . ?
C2 N1 1.385(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C9 1.384(4) . ?
C4 C5 1.402(4) . ?
C4 N1 1.453(3) . ?
C5 C6 1.402(4) . ?
C5 C10 1.516(5) . ?
C6 C7 1.365(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.526(4) . ?
C10 C11 1.526(5) . ?
C10 C12 1.531(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.516(5) . ?
C13 C14 1.532(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.390(3) . ?
C16 C21 1.400(3) . ?
C16 N2 1.445(2) . ?
C17 C18 1.394(3) . ?
C17 C22 1.518(3) . ?
C18 C19 1.376(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.520(3) . ?
C22 C23 1.520(3) . ?
C22 C24 1.529(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.532(4) . ?
C25 C26 1.533(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C32 1.371(3) . ?
C28 C29 1.440(4) . ?
C28 Ni1 2.164(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(4) . ?
C29 Ni1 2.127(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.423(3) . ?
C30 Ni1 2.131(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.430(3) . ?
C31 Ni1 2.019(2) . ?
C31 H31 0.9500 . ?
C32 Ni1 2.145(2) . ?
C32 H32 0.9500 . ?
C33 N3 1.142(3) . ?
C33 C34 1.454(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N4 1.358(2) . ?
C35 N5 1.360(2) . ?
C35 Ni2 1.8912(19) . ?
C36 C37 1.337(3) . ?
C36 N4 1.381(3) . ?
C36 H36 0.9500 . ?
C37 N5 1.384(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(4) . ?
C38 C43 1.403(3) . ?
C38 N4 1.447(3) . ?
C39 C40 1.398(4) . ?
C39 C44 1.518(4) . ?
C40 C41 1.379(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(4) . ?
C42 H42 0.9500 . ?
C43 C47 1.519(4) . ?
C44 C46 1.529(4) . ?
C44 C45 1.531(4) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.526(5) . ?
C47 C48 1.536(4) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C55 1.388(3) . ?
C50 C51 1.405(3) . ?
C50 N5 1.446(3) . ?
C51 C52 1.389(4) . ?
C51 C56 1.516(3) . ?
C52 C53 1.371(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.396(3) . ?
C54 H54 0.9500 . ?
C55 C59 1.522(4) . ?
C56 C57 1.530(4) . ?
C56 C58 1.534(4) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.525(4) . ?
C59 C60 1.533(4) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.378(4) . ?
C62 C66 1.412(4) . ?
C62 Ni2 2.118(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.426(4) . ?
C63 Ni2 2.117(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.366(4) . ?
C64 Ni2 2.170(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.438(4) . ?
C65 Ni2 2.150(3) . ?
C65 H65 0.9500 . ?
C66 Ni2 2.029(2) . ?
C66 H66 0.9500 . ?
C67 N6 1.140(3) . ?
C67 C68 1.455(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N7 1.130(4) . ?
C69 C70 1.440(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N3 Ni1 1.863(2) . ?
N6 Ni2 1.8637(19) . ?
F1 P1 1.5972(14) . ?
F2 P1 1.6011(14) . ?
F3 P1 1.5829(17) . ?
F4 P1 1.6020(16) . ?
F5 P1 1.5919(16) . ?
F6 P1 1.5968(15) . ?
F7 P2 1.5897(16) . ?
F8 P2 1.6016(15) . ?
F9 P2 1.6000(15) . ?
F10 P2 1.6001(16) . ?
F11 P2 1.6044(15) . ?
F12 P2 1.6006(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 103.83(16) . . ?
N1 C1 Ni1 128.22(15) . . ?
N2 C1 Ni1 127.50(14) . . ?
C3 C2 N1 107.18(19) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 106.51(19) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C9 C4 C5 123.8(2) . . ?
C9 C4 N1 118.9(2) . . ?
C5 C4 N1 117.0(2) . . ?
C4 C5 C6 116.3(3) . . ?
C4 C5 C10 122.9(2) . . ?
C6 C5 C10 120.7(3) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 116.7(3) . . ?
C4 C9 C13 123.2(2) . . ?
C8 C9 C13 120.1(3) . . ?
C5 C10 C11 113.5(3) . . ?
C5 C10 C12 110.8(3) . . ?
C11 C10 C12 110.6(3) . . ?
C5 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C9 112.7(2) . . ?
C15 C13 C14 110.5(3) . . ?
C9 C13 C14 110.5(3) . . ?
C15 C13 H13 107.6 . . ?
C9 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.09(19) . . ?
C17 C16 N2 119.08(18) . . ?
C21 C16 N2 117.79(18) . . ?
C16 C17 C18 117.2(2) . . ?
C16 C17 C22 121.79(19) . . ?
C18 C17 C22 120.9(2) . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 120.9(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 117.2(2) . . ?
C20 C21 C25 120.5(2) . . ?
C16 C21 C25 122.3(2) . . ?
C17 C22 C23 112.6(2) . . ?
C17 C22 C24 109.8(2) . . ?
C23 C22 C24 111.1(2) . . ?
C17 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 110.5(2) . . ?
C21 C25 C26 113.0(2) . . ?
C27 C25 C26 109.6(2) . . ?
C21 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C28 C29 108.4(2) . . ?
C32 C28 Ni1 70.69(12) . . ?
C29 C28 Ni1 69.02(12) . . ?
C32 C28 H28 125.8 . . ?
C29 C28 H28 125.8 . . ?
Ni1 C28 H28 126.0 . . ?
C30 C29 C28 108.8(2) . . ?
C30 C29 Ni1 71.19(13) . . ?
C28 C29 Ni1 71.77(12) . . ?
C30 C29 H29 125.6 . . ?
C28 C29 H29 125.6 . . ?
Ni1 C29 H29 123.1 . . ?
C29 C30 C31 106.4(2) . . ?
C29 C30 Ni1 70.88(13) . . ?
C31 C30 Ni1 65.77(12) . . ?
C29 C30 H30 126.8 . . ?
C31 C30 H30 126.8 . . ?
Ni1 C30 H30 128.0 . . ?
C30 C31 C32 108.7(2) . . ?
C30 C31 Ni1 74.23(13) . . ?
C32 C31 Ni1 74.71(13) . . ?
C30 C31 H31 125.7 . . ?
C32 C31 H31 125.7 . . ?
Ni1 C31 H31 117.3 . . ?
C28 C32 C31 107.2(2) . . ?
C28 C32 Ni1 72.20(13) . . ?
C31 C32 Ni1 65.26(12) . . ?
C28 C32 H32 126.4 . . ?
C31 C32 H32 126.4 . . ?
Ni1 C32 H32 127.6 . . ?
N3 C33 C34 178.8(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 N5 103.79(16) . . ?
N4 C35 Ni2 127.52(15) . . ?
N5 C35 Ni2 127.98(14) . . ?
C37 C36 N4 106.81(18) . . ?
C37 C36 H36 126.6 . . ?
N4 C36 H36 126.6 . . ?
C36 C37 N5 106.87(18) . . ?
C36 C37 H37 126.6 . . ?
N5 C37 H37 126.6 . . ?
C39 C38 C43 124.0(2) . . ?
C39 C38 N4 119.0(2) . . ?
C43 C38 N4 116.9(2) . . ?
C38 C39 C40 116.6(3) . . ?
C38 C39 C44 122.8(2) . . ?
C40 C39 C44 120.5(3) . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 121.4(3) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C38 116.3(3) . . ?
C42 C43 C47 121.2(3) . . ?
C38 C43 C47 122.5(2) . . ?
C39 C44 C46 110.4(2) . . ?
C39 C44 C45 112.7(3) . . ?
C46 C44 C45 111.2(3) . . ?
C39 C44 H44 107.4 . . ?
C46 C44 H44 107.4 . . ?
C45 C44 H44 107.4 . . ?
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 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C49 110.9(3) . . ?
C43 C47 C48 113.2(3) . . ?
C49 C47 C48 110.4(3) . . ?
C43 C47 H47 107.4 . . ?
C49 C47 H47 107.4 . . ?
C48 C47 H47 107.4 . . ?
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 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C51 122.9(2) . . ?
C55 C50 N5 118.9(2) . . ?
C51 C50 N5 118.08(19) . . ?
C52 C51 C50 117.2(2) . . ?
C52 C51 C56 121.2(2) . . ?
C50 C51 C56 121.5(2) . . ?
C53 C52 C51 120.9(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 121.0(2) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C53 C54 C55 120.7(2) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C54 117.3(2) . . ?
C50 C55 C59 122.0(2) . . ?
C54 C55 C59 120.7(2) . . ?
C51 C56 C57 113.9(2) . . ?
C51 C56 C58 110.6(2) . . ?
C57 C56 C58 110.3(2) . . ?
C51 C56 H56 107.2 . . ?
C57 C56 H56 107.2 . . ?
C58 C56 H56 107.2 . . ?
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 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 C61 112.1(2) . . ?
C55 C59 C60 110.6(2) . . ?
C61 C59 C60 109.8(2) . . ?
C55 C59 H59 108.1 . . ?
C61 C59 H59 108.1 . . ?
C60 C59 H59 108.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C66 106.4(3) . . ?
C63 C62 Ni2 70.97(15) . . ?
C66 C62 Ni2 66.74(14) . . ?
C63 C62 H62 126.8 . . ?
C66 C62 H62 126.8 . . ?
Ni2 C62 H62 127.0 . . ?
C62 C63 C64 109.6(3) . . ?
C62 C63 Ni2 71.06(14) . . ?
C64 C63 Ni2 72.60(14) . . ?
C62 C63 H63 125.2 . . ?
C64 C63 H63 125.2 . . ?
Ni2 C63 H63 122.7 . . ?
C65 C64 C63 108.1(3) . . ?
C65 C64 Ni2 70.79(14) . . ?
C63 C64 Ni2 68.58(14) . . ?
C65 C64 H64 126.0 . . ?
C63 C64 H64 126.0 . . ?
Ni2 C64 H64 126.2 . . ?
C64 C65 C66 107.2(3) . . ?
C64 C65 Ni2 72.34(16) . . ?
C66 C65 Ni2 65.41(14) . . ?
C64 C65 H65 126.4 . . ?
C66 C65 H65 126.4 . . ?
Ni2 C65 H65 127.3 . . ?
C62 C66 C65 108.4(2) . . ?
C62 C66 Ni2 73.54(15) . . ?
C65 C66 Ni2 74.49(15) . . ?
C62 C66 H66 125.8 . . ?
C65 C66 H66 125.8 . . ?
Ni2 C66 H66 118.1 . . ?
N6 C67 C68 178.9(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N7 C69 C70 179.5(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C1 N1 C2 111.10(18) . . ?
C1 N1 C4 126.05(17) . . ?
C2 N1 C4 122.28(17) . . ?
C1 N2 C3 111.37(17) . . ?
C1 N2 C16 125.54(16) . . ?
C3 N2 C16 122.94(17) . . ?
C33 N3 Ni1 170.55(19) . . ?
C35 N4 C36 111.41(18) . . ?
C35 N4 C38 124.36(17) . . ?
C36 N4 C38 123.59(17) . . ?
C35 N5 C37 111.11(17) . . ?
C35 N5 C50 126.04(17) . . ?
C37 N5 C50 122.57(17) . . ?
C67 N6 Ni2 171.2(2) . . ?
F3 P1 F5 91.11(12) . . ?
F3 P1 F6 179.02(12) . . ?
F5 P1 F6 89.86(9) . . ?
F3 P1 F1 90.23(10) . . ?
F5 P1 F1 89.72(8) . . ?
F6 P1 F1 89.78(8) . . ?
F3 P1 F2 90.23(10) . . ?
F5 P1 F2 90.56(9) . . ?
F6 P1 F2 89.75(8) . . ?
F1 P1 F2 179.46(10) . . ?
F3 P1 F4 90.03(11) . . ?
F5 P1 F4 178.83(10) . . ?
F6 P1 F4 88.99(9) . . ?
F1 P1 F4 90.04(8) . . ?
F2 P1 F4 89.67(8) . . ?
F7 P2 F9 90.55(9) . . ?
F7 P2 F10 90.12(10) . . ?
F9 P2 F10 179.33(10) . . ?
F7 P2 F12 90.74(9) . . ?
F9 P2 F12 90.07(8) . . ?
F10 P2 F12 90.04(8) . . ?
F7 P2 F8 89.88(9) . . ?
F9 P2 F8 89.71(8) . . ?
F10 P2 F8 90.18(9) . . ?
F12 P2 F8 179.34(9) . . ?
F7 P2 F11 179.63(10) . . ?
F9 P2 F11 89.57(8) . . ?
F10 P2 F11 89.76(8) . . ?
F12 P2 F11 89.61(8) . . ?
F8 P2 F11 89.77(8) . . ?
N3 Ni1 C1 97.24(8) . . ?
N3 Ni1 C31 163.50(9) . . ?
C1 Ni1 C31 99.26(9) . . ?
N3 Ni1 C29 98.27(9) . . ?
C1 Ni1 C29 160.08(9) . . ?
C31 Ni1 C29 65.59(9) . . ?
N3 Ni1 C30 127.92(9) . . ?
C1 Ni1 C30 122.20(9) . . ?
C31 Ni1 C30 40.00(9) . . ?
C29 Ni1 C30 37.92(10) . . ?
N3 Ni1 C32 131.31(9) . . ?
C1 Ni1 C32 112.92(9) . . ?
C31 Ni1 C32 40.02(9) . . ?
C29 Ni1 C32 64.50(9) . . ?
C30 Ni1 C32 65.67(9) . . ?
N3 Ni1 C28 100.47(9) . . ?
C1 Ni1 C28 147.67(9) . . ?
C31 Ni1 C28 65.11(9) . . ?
C29 Ni1 C28 39.21(10) . . ?
C30 Ni1 C28 64.64(10) . . ?
C32 Ni1 C28 37.10(9) . . ?
N6 Ni2 C35 96.29(8) . . ?
N6 Ni2 C66 163.09(9) . . ?
C35 Ni2 C66 100.46(9) . . ?
N6 Ni2 C63 97.98(9) . . ?
C35 Ni2 C63 162.02(10) . . ?
C66 Ni2 C63 65.14(11) . . ?
N6 Ni2 C62 126.42(10) . . ?
C35 Ni2 C62 124.05(10) . . ?
C66 Ni2 C62 39.72(11) . . ?
C63 Ni2 C62 37.97(11) . . ?
N6 Ni2 C65 133.11(11) . . ?
C35 Ni2 C65 112.69(10) . . ?
C66 Ni2 C65 40.10(12) . . ?
C63 Ni2 C65 63.95(12) . . ?
C62 Ni2 C65 65.55(12) . . ?
N6 Ni2 C64 101.71(10) . . ?
C35 Ni2 C64 146.60(11) . . ?
C66 Ni2 C64 64.91(11) . . ?
C63 Ni2 C64 38.82(12) . . ?
C62 Ni2 C64 64.55(12) . . ?
C65 Ni2 C64 36.87(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.9(3) . . . . ?
C9 C4 C5 C6 0.1(4) . . . . ?
N1 C4 C5 C6 174.7(2) . . . . ?
C9 C4 C5 C10 -177.2(3) . . . . ?
N1 C4 C5 C10 -2.6(3) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C10 C5 C6 C7 176.7(3) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C5 C4 C9 C8 0.2(4) . . . . ?
N1 C4 C9 C8 -174.3(2) . . . . ?
C5 C4 C9 C13 177.8(2) . . . . ?
N1 C4 C9 C13 3.3(4) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C7 C8 C9 C13 -177.6(3) . . . . ?
C4 C5 C10 C11 -136.6(3) . . . . ?
C6 C5 C10 C11 46.2(4) . . . . ?
C4 C5 C10 C12 98.2(3) . . . . ?
C6 C5 C10 C12 -78.9(4) . . . . ?
C4 C9 C13 C15 137.3(3) . . . . ?
C8 C9 C13 C15 -45.1(3) . . . . ?
C4 C9 C13 C14 -98.5(3) . . . . ?
C8 C9 C13 C14 79.1(4) . . . . ?
C21 C16 C17 C18 -0.7(3) . . . . ?
N2 C16 C17 C18 176.9(2) . . . . ?
C21 C16 C17 C22 -177.1(2) . . . . ?
N2 C16 C17 C22 0.5(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C22 C17 C18 C19 176.9(2) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C16 0.0(4) . . . . ?
C19 C20 C21 C25 -178.7(2) . . . . ?
C17 C16 C21 C20 0.5(3) . . . . ?
N2 C16 C21 C20 -177.2(2) . . . . ?
C17 C16 C21 C25 179.2(2) . . . . ?
N2 C16 C21 C25 1.6(3) . . . . ?
C16 C17 C22 C23 -137.7(2) . . . . ?
C18 C17 C22 C23 46.0(3) . . . . ?
C16 C17 C22 C24 98.0(2) . . . . ?
C18 C17 C22 C24 -78.3(3) . . . . ?
C20 C21 C25 C27 79.4(3) . . . . ?
C16 C21 C25 C27 -99.3(3) . . . . ?
C20 C21 C25 C26 -43.8(3) . . . . ?
C16 C21 C25 C26 137.6(2) . . . . ?
C32 C28 C29 C30 -1.9(3) . . . . ?
Ni1 C28 C29 C30 -61.92(16) . . . . ?
C32 C28 C29 Ni1 59.98(16) . . . . ?
C28 C29 C30 C31 6.0(3) . . . . ?
Ni1 C29 C30 C31 -56.31(15) . . . . ?
C28 C29 C30 Ni1 62.29(16) . . . . ?
C29 C30 C31 C32 -7.8(3) . . . . ?
Ni1 C30 C31 C32 -67.37(15) . . . . ?
C29 C30 C31 Ni1 59.55(16) . . . . ?
C29 C28 C32 C31 -2.9(2) . . . . ?
Ni1 C28 C32 C31 56.00(15) . . . . ?
C29 C28 C32 Ni1 -58.94(15) . . . . ?
C30 C31 C32 C28 6.7(3) . . . . ?
Ni1 C31 C32 C28 -60.35(16) . . . . ?
C30 C31 C32 Ni1 67.05(16) . . . . ?
N4 C36 C37 N5 0.0(3) . . . . ?
C43 C38 C39 C40 -1.3(4) . . . . ?
N4 C38 C39 C40 179.4(2) . . . . ?
C43 C38 C39 C44 175.8(2) . . . . ?
N4 C38 C39 C44 -3.5(4) . . . . ?
C38 C39 C40 C41 0.5(4) . . . . ?
C44 C39 C40 C41 -176.7(3) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C40 C41 C42 C43 -1.3(5) . . . . ?
C41 C42 C43 C38 0.5(4) . . . . ?
C41 C42 C43 C47 178.7(3) . . . . ?
C39 C38 C43 C42 0.8(4) . . . . ?
N4 C38 C43 C42 -179.9(2) . . . . ?
C39 C38 C43 C47 -177.4(2) . . . . ?
N4 C38 C43 C47 1.9(3) . . . . ?
C38 C39 C44 C46 -103.8(3) . . . . ?
C40 C39 C44 C46 73.2(3) . . . . ?
C38 C39 C44 C45 131.2(3) . . . . ?
C40 C39 C44 C45 -51.8(3) . . . . ?
C42 C43 C47 C49 -76.2(4) . . . . ?
C38 C43 C47 C49 101.9(3) . . . . ?
C42 C43 C47 C48 48.5(4) . . . . ?
C38 C43 C47 C48 -133.4(3) . . . . ?
C55 C50 C51 C52 0.1(3) . . . . ?
N5 C50 C51 C52 -174.9(2) . . . . ?
C55 C50 C51 C56 175.9(2) . . . . ?
N5 C50 C51 C56 0.8(3) . . . . ?
C50 C51 C52 C53 0.3(4) . . . . ?
C56 C51 C52 C53 -175.5(3) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C52 C53 C54 C55 -0.5(5) . . . . ?
C51 C50 C55 C54 -0.7(3) . . . . ?
N5 C50 C55 C54 174.3(2) . . . . ?
C51 C50 C55 C59 -178.4(2) . . . . ?
N5 C50 C55 C59 -3.4(3) . . . . ?
C53 C54 C55 C50 0.9(4) . . . . ?
C53 C54 C55 C59 178.6(3) . . . . ?
C52 C51 C56 C57 -34.3(3) . . . . ?
C50 C51 C56 C57 150.1(2) . . . . ?
C52 C51 C56 C58 90.6(3) . . . . ?
C50 C51 C56 C58 -85.0(3) . . . . ?
C50 C55 C59 C61 -135.1(2) . . . . ?
C54 C55 C59 C61 47.3(3) . . . . ?
C50 C55 C59 C60 102.0(3) . . . . ?
C54 C55 C59 C60 -75.6(3) . . . . ?
C66 C62 C63 C64 -5.2(3) . . . . ?
Ni2 C62 C63 C64 -62.78(18) . . . . ?
C66 C62 C63 Ni2 57.54(17) . . . . ?
C62 C63 C64 C65 1.8(3) . . . . ?
Ni2 C63 C64 C65 -60.01(18) . . . . ?
C62 C63 C64 Ni2 61.82(18) . . . . ?
C63 C64 C65 C66 2.4(3) . . . . ?
Ni2 C64 C65 C66 -56.27(17) . . . . ?
C63 C64 C65 Ni2 58.63(18) . . . . ?
C63 C62 C66 C65 6.7(3) . . . . ?
Ni2 C62 C66 C65 66.90(18) . . . . ?
C63 C62 C66 Ni2 -60.24(18) . . . . ?
C64 C65 C66 C62 -5.6(3) . . . . ?
Ni2 C65 C66 C62 -66.27(17) . . . . ?
C64 C65 C66 Ni2 60.64(19) . . . . ?
N2 C1 N1 C2 0.3(2) . . . . ?
Ni1 C1 N1 C2 -172.35(17) . . . . ?
N2 C1 N1 C4 -171.1(2) . . . . ?
Ni1 C1 N1 C4 16.3(3) . . . . ?
C3 C2 N1 C1 0.4(3) . . . . ?
C3 C2 N1 C4 172.1(2) . . . . ?
C9 C4 N1 C1 -102.3(3) . . . . ?
C5 C4 N1 C1 82.9(3) . . . . ?
C9 C4 N1 C2 87.3(3) . . . . ?
C5 C4 N1 C2 -87.6(3) . . . . ?
N1 C1 N2 C3 -0.9(2) . . . . ?
Ni1 C1 N2 C3 171.85(16) . . . . ?
N1 C1 N2 C16 174.83(18) . . . . ?
Ni1 C1 N2 C16 -12.4(3) . . . . ?
C2 C3 N2 C1 1.2(3) . . . . ?
C2 C3 N2 C16 -174.7(2) . . . . ?
C17 C16 N2 C1 88.5(2) . . . . ?
C21 C16 N2 C1 -93.8(2) . . . . ?
C17 C16 N2 C3 -96.2(2) . . . . ?
C21 C16 N2 C3 81.5(3) . . . . ?
N5 C35 N4 C36 1.0(2) . . . . ?
Ni2 C35 N4 C36 -169.82(16) . . . . ?
N5 C35 N4 C38 -170.00(19) . . . . ?
Ni2 C35 N4 C38 19.2(3) . . . . ?
C37 C36 N4 C35 -0.6(3) . . . . ?
C37 C36 N4 C38 170.5(2) . . . . ?
C39 C38 N4 C35 -88.0(3) . . . . ?
C43 C38 N4 C35 92.7(3) . . . . ?
C39 C38 N4 C36 102.0(3) . . . . ?
C43 C38 N4 C36 -77.3(3) . . . . ?
N4 C35 N5 C37 -1.1(2) . . . . ?
Ni2 C35 N5 C37 169.74(15) . . . . ?
N4 C35 N5 C50 172.93(18) . . . . ?
Ni2 C35 N5 C50 -16.3(3) . . . . ?
C36 C37 N5 C35 0.7(2) . . . . ?
C36 C37 N5 C50 -173.53(19) . . . . ?
C55 C50 N5 C35 107.2(2) . . . . ?
C51 C50 N5 C35 -77.6(3) . . . . ?
C55 C50 N5 C37 -79.5(3) . . . . ?
C51 C50 N5 C37 95.8(2) . . . . ?
N1 C1 Ni1 N3 75.45(19) . . . . ?
N2 C1 Ni1 N3 -95.58(18) . . . . ?
N1 C1 Ni1 C31 -104.31(19) . . . . ?
N2 C1 Ni1 C31 84.67(19) . . . . ?
N1 C1 Ni1 C29 -65.5(4) . . . . ?
N2 C1 Ni1 C29 123.5(3) . . . . ?
N1 C1 Ni1 C30 -68.9(2) . . . . ?
N2 C1 Ni1 C30 120.12(18) . . . . ?
N1 C1 Ni1 C32 -143.64(18) . . . . ?
N2 C1 Ni1 C32 45.3(2) . . . . ?
N1 C1 Ni1 C28 -161.63(18) . . . . ?
N2 C1 Ni1 C28 27.3(3) . . . . ?
C30 C31 Ni1 N3 -48.9(4) . . . . ?
C32 C31 Ni1 N3 66.1(4) . . . . ?
C30 C31 Ni1 C1 130.22(14) . . . . ?
C32 C31 Ni1 C1 -114.80(14) . . . . ?
C30 C31 Ni1 C29 -36.21(15) . . . . ?
C32 C31 Ni1 C29 78.77(15) . . . . ?
C32 C31 Ni1 C30 115.0(2) . . . . ?
C30 C31 Ni1 C32 -115.0(2) . . . . ?
C30 C31 Ni1 C28 -79.53(15) . . . . ?
C32 C31 Ni1 C28 35.45(14) . . . . ?
C30 C29 Ni1 N3 -145.46(15) . . . . ?
C28 C29 Ni1 N3 96.45(15) . . . . ?
C30 C29 Ni1 C1 -4.7(4) . . . . ?
C28 C29 Ni1 C1 -122.7(3) . . . . ?
C30 C29 Ni1 C31 38.16(15) . . . . ?
C28 C29 Ni1 C31 -79.93(15) . . . . ?
C28 C29 Ni1 C30 -118.1(2) . . . . ?
C30 C29 Ni1 C32 82.49(16) . . . . ?
C28 C29 Ni1 C32 -35.59(14) . . . . ?
C30 C29 Ni1 C28 118.1(2) . . . . ?
C29 C30 Ni1 N3 45.33(19) . . . . ?
C31 C30 Ni1 N3 164.25(13) . . . . ?
C29 C30 Ni1 C1 178.13(14) . . . . ?
C31 C30 Ni1 C1 -62.95(17) . . . . ?
C29 C30 Ni1 C31 -118.9(2) . . . . ?
C31 C30 Ni1 C29 118.9(2) . . . . ?
C29 C30 Ni1 C32 -79.15(16) . . . . ?
C31 C30 Ni1 C32 39.77(14) . . . . ?
C29 C30 Ni1 C28 -38.11(15) . . . . ?
C31 C30 Ni1 C28 80.81(15) . . . . ?
C28 C32 Ni1 N3 -40.48(19) . . . . ?
C31 C32 Ni1 N3 -159.78(13) . . . . ?
C28 C32 Ni1 C1 -164.11(14) . . . . ?
C31 C32 Ni1 C1 76.60(15) . . . . ?
C28 C32 Ni1 C31 119.3(2) . . . . ?
C28 C32 Ni1 C29 37.58(15) . . . . ?
C31 C32 Ni1 C29 -81.72(15) . . . . ?
C28 C32 Ni1 C30 79.55(16) . . . . ?
C31 C32 Ni1 C30 -39.75(14) . . . . ?
C31 C32 Ni1 C28 -119.3(2) . . . . ?
C32 C28 Ni1 N3 150.27(15) . . . . ?
C29 C28 Ni1 N3 -90.28(15) . . . . ?
C32 C28 Ni1 C1 28.1(2) . . . . ?
C29 C28 Ni1 C1 147.59(16) . . . . ?
C32 C28 Ni1 C31 -38.19(15) . . . . ?
C29 C28 Ni1 C31 81.26(15) . . . . ?
C32 C28 Ni1 C29 -119.5(2) . . . . ?
C32 C28 Ni1 C30 -82.58(16) . . . . ?
C29 C28 Ni1 C30 36.87(14) . . . . ?
C29 C28 Ni1 C32 119.5(2) . . . . ?
N4 C35 Ni2 N6 95.38(18) . . . . ?
N5 C35 Ni2 N6 -73.32(19) . . . . ?
N4 C35 Ni2 C66 -86.9(2) . . . . ?
N5 C35 Ni2 C66 104.36(19) . . . . ?
N4 C35 Ni2 C63 -122.2(3) . . . . ?
N5 C35 Ni2 C63 69.1(4) . . . . ?
N4 C35 Ni2 C62 -121.92(19) . . . . ?
N5 C35 Ni2 C62 69.4(2) . . . . ?
N4 C35 Ni2 C65 -46.9(2) . . . . ?
N5 C35 Ni2 C65 144.38(18) . . . . ?
N4 C35 Ni2 C64 -27.2(3) . . . . ?
N5 C35 Ni2 C64 164.13(18) . . . . ?
C62 C66 Ni2 N6 40.1(4) . . . . ?
C65 C66 Ni2 N6 -75.0(4) . . . . ?
C62 C66 Ni2 C35 -131.98(17) . . . . ?
C65 C66 Ni2 C35 112.94(16) . . . . ?
C62 C66 Ni2 C63 36.69(17) . . . . ?
C65 C66 Ni2 C63 -78.39(18) . . . . ?
C65 C66 Ni2 C62 -115.1(2) . . . . ?
C62 C66 Ni2 C65 115.1(2) . . . . ?
C62 C66 Ni2 C64 79.70(19) . . . . ?
C65 C66 Ni2 C64 -35.38(17) . . . . ?
C62 C63 Ni2 N6 142.64(18) . . . . ?
C64 C63 Ni2 N6 -98.78(17) . . . . ?
C62 C63 Ni2 C35 0.4(5) . . . . ?
C64 C63 Ni2 C35 119.0(3) . . . . ?
C62 C63 Ni2 C66 -38.35(18) . . . . ?
C64 C63 Ni2 C66 80.23(19) . . . . ?
C64 C63 Ni2 C62 118.6(3) . . . . ?
C62 C63 Ni2 C65 -83.0(2) . . . . ?
C64 C63 Ni2 C65 35.61(17) . . . . ?
C62 C63 Ni2 C64 -118.6(3) . . . . ?
C63 C62 Ni2 N6 -48.3(2) . . . . ?
C66 C62 Ni2 N6 -166.55(15) . . . . ?
C63 C62 Ni2 C35 -179.84(17) . . . . ?
C66 C62 Ni2 C35 61.9(2) . . . . ?
C63 C62 Ni2 C66 118.2(3) . . . . ?
C66 C62 Ni2 C63 -118.2(3) . . . . ?
C63 C62 Ni2 C65 78.4(2) . . . . ?
C66 C62 Ni2 C65 -39.86(17) . . . . ?
C63 C62 Ni2 C64 37.56(18) . . . . ?
C66 C62 Ni2 C64 -80.67(19) . . . . ?
C64 C65 Ni2 N6 38.3(2) . . . . ?
C66 C65 Ni2 N6 157.37(15) . . . . ?
C64 C65 Ni2 C35 161.94(18) . . . . ?
C66 C65 Ni2 C35 -78.99(18) . . . . ?
C64 C65 Ni2 C66 -119.1(3) . . . . ?
C64 C65 Ni2 C63 -37.47(19) . . . . ?
C66 C65 Ni2 C63 81.61(18) . . . . ?
C64 C65 Ni2 C62 -79.6(2) . . . . ?
C66 C65 Ni2 C62 39.48(16) . . . . ?
C66 C65 Ni2 C64 119.1(3) . . . . ?
C65 C64 Ni2 N6 -152.48(19) . . . . ?
C63 C64 Ni2 N6 88.20(17) . . . . ?
C65 C64 Ni2 C35 -31.3(3) . . . . ?
C63 C64 Ni2 C35 -150.63(18) . . . . ?
C65 C64 Ni2 C66 38.44(19) . . . . ?
C63 C64 Ni2 C66 -80.88(19) . . . . ?
C65 C64 Ni2 C63 119.3(3) . . . . ?
C65 C64 Ni2 C62 82.6(2) . . . . ?
C63 C64 Ni2 C62 -36.75(17) . . . . ?
C63 C64 Ni2 C65 -119.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.04
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.052

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
1 0.000 0.000 0.000 220.3 30.0
2 0.633 0.869 0.167 6.8 0.0
3 0.409 0.368 0.234 13.5 0.0
4 0.589 0.868 0.269 12.6 0.0
5 1.000 0.500 0.500 220.3 30.1
6 0.365 0.369 0.338 5.9 0.0
7 0.633 0.631 0.667 6.8 0.1
8 0.409 0.131 0.734 13.5 0.0
9 0.589 0.631 0.769 12.6 0.0
10 0.365 0.131 0.838 5.9 0.1
_platon_squeeze_details          
;
 The residual electron density was assigned to a molecule of the
 acetonitrile solvent [60/4 = 15 e per asymmetric unit; one molecule of
 CH3CN would give 22e].
;

_database_code_depnum_ccdc_archive 'CCDC 983811'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mcmh130911

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H34 N2 Ni'
_chemical_formula_sum            'C32 H34 N2 Ni'
_chemical_formula_weight         505.32

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   21.3657(16)
_cell_length_b                   8.2297(7)
_cell_length_c                   15.7213(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.982(2)
_cell_angle_gamma                90.00
_cell_volume                     2670.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4798
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      28.58

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8177
_exptl_absorpt_correction_T_max  0.8960
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19927
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         29.07
_reflns_number_total             7109
_reflns_number_gt                4526
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0435P)²+1.4123P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7109
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.26458(10) 0.3699(3) 0.51630(14) 0.0242(5) Uani 1 1 d . . .
C2 C 0.28131(11) 0.1220(3) 0.58243(17) 0.0355(6) Uani 1 1 d . . .
H2 H 0.3019 0.0356 0.6192 0.043 Uiso 1 1 calc R . .
C3 C 0.22097(11) 0.1219(3) 0.52990(16) 0.0331(5) Uani 1 1 d . . .
H3 H 0.1908 0.0349 0.5215 0.040 Uiso 1 1 calc R . .
C4 C 0.37383(10) 0.3114(3) 0.61891(15) 0.0263(5) Uani 1 1 d . . .
C5 C 0.38553(10) 0.3824(3) 0.70191(15) 0.0295(5) Uani 1 1 d . . .
C6 C 0.44934(11) 0.4118(3) 0.74732(16) 0.0349(5) Uani 1 1 d . . .
H6 H 0.4581 0.4613 0.8038 0.042 Uiso 1 1 calc R . .
C7 C 0.50057(11) 0.3711(3) 0.71288(16) 0.0366(6) Uani 1 1 d . . .
C8 C 0.48722(10) 0.2995(3) 0.63047(16) 0.0331(5) Uani 1 1 d . . .
H8 H 0.5222 0.2721 0.6061 0.040 Uiso 1 1 calc R . .
C9 C 0.42416(10) 0.2664(3) 0.58213(15) 0.0283(5) Uani 1 1 d . . .
C10 C 0.33171(12) 0.4200(4) 0.74407(17) 0.0422(6) Uani 1 1 d . . .
H10A H 0.3244 0.3263 0.7788 0.063 Uiso 1 1 calc R . .
H10B H 0.2920 0.4437 0.6983 0.063 Uiso 1 1 calc R . .
H10C H 0.3436 0.5147 0.7827 0.063 Uiso 1 1 calc R . .
C11 C 0.56931(12) 0.4015(5) 0.76530(19) 0.0570(9) Uani 1 1 d . . .
H11A H 0.5993 0.3537 0.7346 0.085 Uiso 1 1 calc R . .
H11B H 0.5763 0.3518 0.8237 0.085 Uiso 1 1 calc R . .
H11C H 0.5770 0.5188 0.7718 0.085 Uiso 1 1 calc R . .
C12 C 0.41294(12) 0.1830(3) 0.49427(16) 0.0389(6) Uani 1 1 d . . .
H12A H 0.4243 0.0678 0.5033 0.058 Uiso 1 1 calc R . .
H12B H 0.4400 0.2338 0.4600 0.058 Uiso 1 1 calc R . .
H12C H 0.3672 0.1931 0.4623 0.058 Uiso 1 1 calc R . .
C13 C 0.15049(10) 0.3167(3) 0.42967(14) 0.0246(5) Uani 1 1 d . . .
C14 C 0.14595(11) 0.3224(3) 0.33975(15) 0.0301(5) Uani 1 1 d . . .
C15 C 0.08638(11) 0.3647(3) 0.28375(16) 0.0350(6) Uani 1 1 d . . .
H15 H 0.0828 0.3748 0.2225 0.042 Uiso 1 1 calc R . .
C16 C 0.03217(11) 0.3924(3) 0.31450(15) 0.0327(5) Uani 1 1 d . . .
C17 C 0.03827(10) 0.3803(3) 0.40383(15) 0.0294(5) Uani 1 1 d . . .
H17 H 0.0011 0.3974 0.4254 0.035 Uiso 1 1 calc R . .
C18 C 0.09725(10) 0.3438(3) 0.46356(14) 0.0251(5) Uani 1 1 d . . .
C19 C 0.20210(12) 0.2760(4) 0.30277(17) 0.0438(7) Uani 1 1 d . . .
H19A H 0.2426 0.3163 0.3418 0.066 Uiso 1 1 calc R . .
H19B H 0.1960 0.3241 0.2442 0.066 Uiso 1 1 calc R . .
H19C H 0.2041 0.1574 0.2984 0.066 Uiso 1 1 calc R . .
C20 C -0.03260(12) 0.4307(4) 0.25141(18) 0.0509(8) Uani 1 1 d . . .
H20A H -0.0264 0.5085 0.2071 0.076 Uiso 1 1 calc R . .
H20B H -0.0616 0.4778 0.2841 0.076 Uiso 1 1 calc R . .
H20C H -0.0518 0.3306 0.2222 0.076 Uiso 1 1 calc R . .
C21 C 0.10258(11) 0.3385(3) 0.56054(15) 0.0351(6) Uani 1 1 d . . .
H21A H 0.1196 0.2326 0.5841 0.053 Uiso 1 1 calc R . .
H21B H 0.0597 0.3551 0.5707 0.053 Uiso 1 1 calc R . .
H21C H 0.1320 0.4245 0.5902 0.053 Uiso 1 1 calc R . .
C22 C 0.29352(14) 0.7897(4) 0.4139(2) 0.0554(8) Uani 1 1 d . . .
H22 H 0.2617 0.8730 0.4007 0.066 Uiso 1 1 calc R . .
C23 C 0.29795(15) 0.6559(5) 0.3604(2) 0.0584(9) Uani 1 1 d . . .
H23 H 0.2718 0.6351 0.3027 0.070 Uiso 1 1 calc R . .
C24 C 0.34864(15) 0.5591(4) 0.4090(2) 0.0563(9) Uani 1 1 d . . .
H24 H 0.3607 0.4559 0.3914 0.068 Uiso 1 1 calc R . .
C25 C 0.37860(14) 0.6389(4) 0.4874(2) 0.0566(9) Uani 1 1 d . . .
H25 H 0.4158 0.6025 0.5305 0.068 Uiso 1 1 calc R . .
C26 C 0.34486(15) 0.7783(4) 0.4910(2) 0.0540(8) Uani 1 1 d . . .
H26 H 0.3544 0.8551 0.5377 0.065 Uiso 1 1 calc R . .
C27 C 0.20830(11) 0.6750(3) 0.52266(15) 0.0298(5) Uani 1 1 d . . .
C28 C 0.21495(12) 0.7198(3) 0.60997(17) 0.0367(6) Uani 1 1 d . . .
H28 H 0.2549 0.6994 0.6520 0.044 Uiso 1 1 calc R . .
C29 C 0.16510(13) 0.7933(3) 0.63779(18) 0.0442(7) Uani 1 1 d . . .
H29 H 0.1713 0.8207 0.6981 0.053 Uiso 1 1 calc R . .
C30 C 0.10676(13) 0.8265(3) 0.5785(2) 0.0450(7) Uani 1 1 d . . .
H30 H 0.0726 0.8767 0.5973 0.054 Uiso 1 1 calc R . .
C31 C 0.09898(11) 0.7854(3) 0.49157(19) 0.0409(6) Uani 1 1 d . . .
H31 H 0.0591 0.8082 0.4499 0.049 Uiso 1 1 calc R . .
C32 C 0.14845(11) 0.7115(3) 0.46385(17) 0.0347(6) Uani 1 1 d . . .
H32 H 0.1417 0.6848 0.4034 0.042 Uiso 1 1 calc R . .
N1 N 0.30798(8) 0.2720(2) 0.57293(12) 0.0276(4) Uani 1 1 d . . .
N2 N 0.21122(8) 0.2736(2) 0.49010(12) 0.0256(4) Uani 1 1 d . . .
Ni1 Ni 0.277309(14) 0.58299(4) 0.48206(2) 0.02849(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.362(3) . ?
C1 N1 1.369(3) . ?
C1 Ni1 1.875(2) . ?
C2 C3 1.339(3) . ?
C2 N1 1.383(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 C9 1.396(3) . ?
C4 N1 1.443(3) . ?
C5 C6 1.387(3) . ?
C5 C10 1.501(3) . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
C7 C11 1.508(3) . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C12 1.505(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.393(3) . ?
C13 C18 1.393(3) . ?
C13 N2 1.440(3) . ?
C14 C15 1.392(3) . ?
C14 C19 1.511(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 C20 1.513(3) . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 C21 1.500(3) . ?
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 C23 1.403(5) . ?
C22 C26 1.412(4) . ?
C22 Ni1 2.086(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(4) . ?
C23 Ni1 2.156(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(5) . ?
C24 Ni1 2.142(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.364(4) . ?
C25 Ni1 2.193(3) . ?
C25 H25 0.9500 . ?
C26 Ni1 2.140(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(3) . ?
C27 C32 1.403(3) . ?
C27 Ni1 1.908(2) . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9500 . ?
C32 H32 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 C1 N1 103.15(19) . . ?
N2 C1 Ni1 129.02(16) . . ?
N1 C1 Ni1 127.82(15) . . ?
C3 C2 N1 107.0(2) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 106.6(2) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C5 C4 C9 121.92(19) . . ?
C5 C4 N1 118.65(19) . . ?
C9 C4 N1 119.3(2) . . ?
C6 C5 C4 118.0(2) . . ?
C6 C5 C10 120.0(2) . . ?
C4 C5 C10 121.9(2) . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 118.5(2) . . ?
C6 C7 C11 120.3(2) . . ?
C8 C7 C11 121.2(2) . . ?
C7 C8 C9 122.0(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C4 117.5(2) . . ?
C8 C9 C12 119.5(2) . . ?
C4 C9 C12 123.0(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 122.23(19) . . ?
C14 C13 N2 119.50(19) . . ?
C18 C13 N2 118.19(19) . . ?
C15 C14 C13 117.6(2) . . ?
C15 C14 C19 120.5(2) . . ?
C13 C14 C19 121.9(2) . . ?
C16 C15 C14 122.1(2) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 C20 120.8(2) . . ?
C15 C16 C20 120.8(2) . . ?
C16 C17 C18 122.1(2) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 117.5(2) . . ?
C13 C18 C21 121.95(19) . . ?
C17 C18 C21 120.5(2) . . ?
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 . . ?
C23 C22 C26 107.7(3) . . ?
C23 C22 Ni1 73.37(17) . . ?
C26 C22 Ni1 72.57(16) . . ?
C23 C22 H22 126.1 . . ?
C26 C22 H22 126.1 . . ?
Ni1 C22 H22 119.8 . . ?
C24 C23 C22 106.4(3) . . ?
C24 C23 Ni1 70.45(16) . . ?
C22 C23 Ni1 68.03(15) . . ?
C24 C23 H23 126.8 . . ?
C22 C23 H23 126.8 . . ?
Ni1 C23 H23 126.3 . . ?
C25 C24 C23 109.1(3) . . ?
C25 C24 Ni1 73.19(17) . . ?
C23 C24 Ni1 71.51(16) . . ?
C25 C24 H24 125.5 . . ?
C23 C24 H24 125.5 . . ?
Ni1 C24 H24 121.5 . . ?
C26 C25 C24 107.8(3) . . ?
C26 C25 Ni1 69.57(16) . . ?
C24 C25 Ni1 69.23(16) . . ?
C26 C25 H25 126.1 . . ?
C24 C25 H25 126.1 . . ?
Ni1 C25 H25 126.6 . . ?
C25 C26 C22 108.8(3) . . ?
C25 C26 Ni1 73.76(17) . . ?
C22 C26 Ni1 68.44(16) . . ?
C25 C26 H26 125.6 . . ?
C22 C26 H26 125.6 . . ?
Ni1 C26 H26 123.8 . . ?
C28 C27 C32 115.9(2) . . ?
C28 C27 Ni1 122.94(18) . . ?
C32 C27 Ni1 121.05(18) . . ?
C29 C28 C27 122.3(2) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 118.6(2) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 121.0(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C27 121.8(2) . . ?
C31 C32 H32 119.1 . . ?
C27 C32 H32 119.1 . . ?
C1 N1 C2 111.51(18) . . ?
C1 N1 C4 127.02(19) . . ?
C2 N1 C4 121.47(18) . . ?
C1 N2 C3 111.76(18) . . ?
C1 N2 C13 126.68(19) . . ?
C3 N2 C13 121.56(18) . . ?
C1 Ni1 C27 95.35(9) . . ?
C1 Ni1 C22 164.96(12) . . ?
C27 Ni1 C22 95.35(11) . . ?
C1 Ni1 C26 145.99(11) . . ?
C27 Ni1 C26 104.26(11) . . ?
C22 Ni1 C26 38.99(12) . . ?
C1 Ni1 C24 104.15(11) . . ?
C27 Ni1 C24 159.12(11) . . ?
C22 Ni1 C24 64.13(12) . . ?
C26 Ni1 C24 62.78(13) . . ?
C1 Ni1 C23 126.39(12) . . ?
C27 Ni1 C23 122.62(12) . . ?
C22 Ni1 C23 38.60(13) . . ?
C26 Ni1 C23 63.89(13) . . ?
C24 Ni1 C23 38.04(12) . . ?
C1 Ni1 C25 113.59(11) . . ?
C27 Ni1 C25 138.10(12) . . ?
C22 Ni1 C25 63.60(12) . . ?
C26 Ni1 C25 36.67(12) . . ?
C24 Ni1 C25 37.58(13) . . ?
C23 Ni1 C25 63.21(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -1.1(3) . . . . ?
C9 C4 C5 C6 1.6(3) . . . . ?
N1 C4 C5 C6 176.7(2) . . . . ?
C9 C4 C5 C10 -175.7(2) . . . . ?
N1 C4 C5 C10 -0.6(3) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C10 C5 C6 C7 176.6(2) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C5 C6 C7 C11 -178.5(3) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C11 C7 C8 C9 178.2(3) . . . . ?
C7 C8 C9 C4 1.4(4) . . . . ?
C7 C8 C9 C12 -177.8(2) . . . . ?
C5 C4 C9 C8 -1.9(3) . . . . ?
N1 C4 C9 C8 -177.0(2) . . . . ?
C5 C4 C9 C12 177.3(2) . . . . ?
N1 C4 C9 C12 2.2(3) . . . . ?
C18 C13 C14 C15 3.1(4) . . . . ?
N2 C13 C14 C15 -180.0(2) . . . . ?
C18 C13 C14 C19 -173.6(2) . . . . ?
N2 C13 C14 C19 3.3(3) . . . . ?
C13 C14 C15 C16 -3.2(4) . . . . ?
C19 C14 C15 C16 173.5(2) . . . . ?
C14 C15 C16 C17 1.2(4) . . . . ?
C14 C15 C16 C20 -177.2(2) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C20 C16 C17 C18 179.5(2) . . . . ?
C14 C13 C18 C17 -1.1(3) . . . . ?
N2 C13 C18 C17 -178.0(2) . . . . ?
C14 C13 C18 C21 -179.6(2) . . . . ?
N2 C13 C18 C21 3.5(3) . . . . ?
C16 C17 C18 C13 -1.1(3) . . . . ?
C16 C17 C18 C21 177.5(2) . . . . ?
C26 C22 C23 C24 4.6(3) . . . . ?
Ni1 C22 C23 C24 -60.34(19) . . . . ?
C26 C22 C23 Ni1 64.94(18) . . . . ?
C22 C23 C24 C25 -5.2(3) . . . . ?
Ni1 C23 C24 C25 -64.0(2) . . . . ?
C22 C23 C24 Ni1 58.79(19) . . . . ?
C23 C24 C25 C26 3.8(3) . . . . ?
Ni1 C24 C25 C26 -59.1(2) . . . . ?
C23 C24 C25 Ni1 62.93(19) . . . . ?
C24 C25 C26 C22 -0.9(3) . . . . ?
Ni1 C25 C26 C22 -59.77(19) . . . . ?
C24 C25 C26 Ni1 58.89(19) . . . . ?
C23 C22 C26 C25 -2.4(3) . . . . ?
Ni1 C22 C26 C25 63.1(2) . . . . ?
C23 C22 C26 Ni1 -65.47(19) . . . . ?
C32 C27 C28 C29 1.2(4) . . . . ?
Ni1 C27 C28 C29 177.1(2) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C30 C31 C32 C27 0.1(4) . . . . ?
C28 C27 C32 C31 -0.9(4) . . . . ?
Ni1 C27 C32 C31 -176.85(19) . . . . ?
N2 C1 N1 C2 -1.3(2) . . . . ?
Ni1 C1 N1 C2 179.93(17) . . . . ?
N2 C1 N1 C4 178.4(2) . . . . ?
Ni1 C1 N1 C4 -0.3(3) . . . . ?
C3 C2 N1 C1 1.6(3) . . . . ?
C3 C2 N1 C4 -178.2(2) . . . . ?
C5 C4 N1 C1 90.1(3) . . . . ?
C9 C4 N1 C1 -94.7(3) . . . . ?
C5 C4 N1 C2 -90.2(3) . . . . ?
C9 C4 N1 C2 85.1(3) . . . . ?
N1 C1 N2 C3 0.6(2) . . . . ?
Ni1 C1 N2 C3 179.36(17) . . . . ?
N1 C1 N2 C13 -179.98(19) . . . . ?
Ni1 C1 N2 C13 -1.3(3) . . . . ?
C2 C3 N2 C1 0.3(3) . . . . ?
C2 C3 N2 C13 -179.1(2) . . . . ?
C14 C13 N2 C1 75.6(3) . . . . ?
C18 C13 N2 C1 -107.4(3) . . . . ?
C14 C13 N2 C3 -105.1(3) . . . . ?
C18 C13 N2 C3 71.9(3) . . . . ?
N2 C1 Ni1 C27 60.1(2) . . . . ?
N1 C1 Ni1 C27 -121.5(2) . . . . ?
N2 C1 Ni1 C22 -75.1(5) . . . . ?
N1 C1 Ni1 C22 103.3(4) . . . . ?
N2 C1 Ni1 C26 -174.4(2) . . . . ?
N1 C1 Ni1 C26 4.1(3) . . . . ?
N2 C1 Ni1 C24 -112.4(2) . . . . ?
N1 C1 Ni1 C24 66.0(2) . . . . ?
N2 C1 Ni1 C23 -77.8(2) . . . . ?
N1 C1 Ni1 C23 100.6(2) . . . . ?
N2 C1 Ni1 C25 -151.0(2) . . . . ?
N1 C1 Ni1 C25 27.5(2) . . . . ?
C28 C27 Ni1 C1 83.1(2) . . . . ?
C32 C27 Ni1 C1 -101.2(2) . . . . ?
C28 C27 Ni1 C22 -107.5(2) . . . . ?
C32 C27 Ni1 C22 68.2(2) . . . . ?
C28 C27 Ni1 C26 -68.9(2) . . . . ?
C32 C27 Ni1 C26 106.8(2) . . . . ?
C28 C27 Ni1 C24 -117.8(4) . . . . ?
C32 C27 Ni1 C24 57.9(4) . . . . ?
C28 C27 Ni1 C23 -136.8(2) . . . . ?
C32 C27 Ni1 C23 38.9(2) . . . . ?
C28 C27 Ni1 C25 -51.9(3) . . . . ?
C32 C27 Ni1 C25 123.8(2) . . . . ?
C23 C22 Ni1 C1 -3.4(5) . . . . ?
C26 C22 Ni1 C1 -118.7(4) . . . . ?
C23 C22 Ni1 C27 -138.65(19) . . . . ?
C26 C22 Ni1 C27 106.11(19) . . . . ?
C23 C22 Ni1 C26 115.2(3) . . . . ?
C23 C22 Ni1 C24 37.30(19) . . . . ?
C26 C22 Ni1 C24 -77.9(2) . . . . ?
C26 C22 Ni1 C23 -115.2(3) . . . . ?
C23 C22 Ni1 C25 79.3(2) . . . . ?
C26 C22 Ni1 C25 -35.90(19) . . . . ?
C25 C26 Ni1 C1 37.6(3) . . . . ?
C22 C26 Ni1 C1 155.98(19) . . . . ?
C25 C26 Ni1 C27 160.8(2) . . . . ?
C22 C26 Ni1 C27 -80.7(2) . . . . ?
C25 C26 Ni1 C22 -118.4(3) . . . . ?
C25 C26 Ni1 C24 -36.7(2) . . . . ?
C22 C26 Ni1 C24 81.7(2) . . . . ?
C25 C26 Ni1 C23 -79.5(2) . . . . ?
C22 C26 Ni1 C23 38.93(18) . . . . ?
C22 C26 Ni1 C25 118.4(3) . . . . ?
C25 C24 Ni1 C1 -110.43(19) . . . . ?
C23 C24 Ni1 C1 132.1(2) . . . . ?
C25 C24 Ni1 C27 91.0(4) . . . . ?
C23 C24 Ni1 C27 -26.4(5) . . . . ?
C25 C24 Ni1 C22 79.6(2) . . . . ?
C23 C24 Ni1 C22 -37.8(2) . . . . ?
C25 C24 Ni1 C26 35.85(19) . . . . ?
C23 C24 Ni1 C26 -81.6(2) . . . . ?
C25 C24 Ni1 C23 117.5(3) . . . . ?
C23 C24 Ni1 C25 -117.5(3) . . . . ?
C24 C23 Ni1 C1 -63.3(2) . . . . ?
C22 C23 Ni1 C1 178.89(17) . . . . ?
C24 C23 Ni1 C27 169.14(19) . . . . ?
C22 C23 Ni1 C27 51.4(2) . . . . ?
C24 C23 Ni1 C22 117.8(3) . . . . ?
C24 C23 Ni1 C26 78.5(2) . . . . ?
C22 C23 Ni1 C26 -39.33(18) . . . . ?
C22 C23 Ni1 C24 -117.8(3) . . . . ?
C24 C23 Ni1 C25 37.3(2) . . . . ?
C22 C23 Ni1 C25 -80.5(2) . . . . ?
C26 C25 Ni1 C1 -158.16(19) . . . . ?
C24 C25 Ni1 C1 82.5(2) . . . . ?
C26 C25 Ni1 C27 -28.4(3) . . . . ?
C24 C25 Ni1 C27 -147.75(19) . . . . ?
C26 C25 Ni1 C22 38.2(2) . . . . ?
C24 C25 Ni1 C22 -81.2(2) . . . . ?
C24 C25 Ni1 C26 -119.3(3) . . . . ?
C26 C25 Ni1 C24 119.3(3) . . . . ?
C26 C25 Ni1 C23 81.5(2) . . . . ?
C24 C25 Ni1 C23 -37.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        29.07
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 983818'
