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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_1
_database_code_depnum_ccdc_archive 'CCDC 606335'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49.50 H57 Cl3 N10 Ni2 O4'
_chemical_formula_weight         1079.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   15.0786(4)
_cell_length_b                   17.7144(6)
_cell_length_c                   19.7912(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.806(4)
_cell_angle_gamma                90.00
_cell_volume                     5060.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2252
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_T_max  0.8641
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       
'1461 images at 0.5 deg. stepwise rotation in omega and phi, 40 sec./frame'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92400
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         31.00
_reflns_number_total             16112
_reflns_number_gt                14479
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect Software'
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0454P)^2^+6.1950P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16112
_refine_ls_number_parameters     643
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.100789(14) 0.781582(11) 0.212674(10) 0.01000(5) Uani 1 1 d . . .
Ni2 Ni 0.024273(14) 0.764210(11) 0.055134(10) 0.01000(5) Uani 1 1 d . . .
O1 O 0.21252(8) 0.81936(7) 0.17822(6) 0.0138(2) Uani 1 1 d D . .
H1 H 0.2053(17) 0.8184(14) 0.1382(11) 0.018 Uiso 1 1 d D . .
C2 C 0.28287(11) 0.86645(9) 0.21287(8) 0.0119(3) Uani 1 1 d . . .
C3 C 0.37087(11) 0.85844(9) 0.20312(8) 0.0137(3) Uani 1 1 d . . .
C4 C 0.44192(11) 0.90522(10) 0.24160(9) 0.0144(3) Uani 1 1 d . . .
H4 H 0.5017 0.9008 0.2350 0.017 Uiso 1 1 calc R . .
C5 C 0.42796(12) 0.95846(9) 0.28958(8) 0.0134(3) Uani 1 1 d . . .
C6 C 0.33915(11) 0.96520(9) 0.29770(8) 0.0125(3) Uani 1 1 d . . .
H6 H 0.3287 1.0011 0.3303 0.015 Uiso 1 1 calc R . .
C7 C 0.26554(11) 0.92056(9) 0.25916(8) 0.0115(3) Uani 1 1 d . . .
C8 C 0.16916(11) 0.93323(9) 0.26599(8) 0.0120(3) Uani 1 1 d . . .
H8A H 0.1720 0.9747 0.3001 0.014 Uiso 1 1 calc R . .
H8B H 0.1283 0.9500 0.2197 0.014 Uiso 1 1 calc R . .
N9 N 0.12625(9) 0.86581(7) 0.28943(7) 0.0105(2) Uani 1 1 d . . .
C10 C 0.03384(11) 0.88788(9) 0.29761(8) 0.0129(3) Uani 1 1 d . . .
H10A H -0.0071 0.9046 0.2514 0.015 Uiso 1 1 calc R . .
H10B H 0.0422 0.9310 0.3307 0.015 Uiso 1 1 calc R . .
C11 C -0.01206(11) 0.82390(9) 0.32477(8) 0.0132(3) Uani 1 1 d . . .
C12 C -0.02585(12) 0.82981(10) 0.39149(9) 0.0165(3) Uani 1 1 d . . .
H12 H -0.0071 0.8746 0.4182 0.020 Uiso 1 1 calc R . .
C13 C -0.06614(14) 0.77216(11) 0.41970(10) 0.0214(4) Uani 1 1 d . . .
C14 C -0.09175(15) 0.70677(11) 0.37923(10) 0.0227(4) Uani 1 1 d . . .
H14 H -0.1195 0.6667 0.3977 0.027 Uiso 1 1 calc R . .
C15 C -0.07836(13) 0.69791(10) 0.31309(9) 0.0174(3) Uani 1 1 d . . .
C16 C -0.03890(11) 0.75775(10) 0.28401(9) 0.0137(3) Uani 1 1 d . . .
O17 O -0.02397(8) 0.75087(7) 0.22085(6) 0.0139(2) Uani 1 1 d . . .
C18 C 0.18677(11) 0.83678(9) 0.35719(8) 0.0125(3) Uani 1 1 d . . .
H18A H 0.1672 0.8590 0.3965 0.015 Uiso 1 1 calc R . .
H18B H 0.2514 0.8528 0.3626 0.015 Uiso 1 1 calc R . .
C19 C 0.18321(12) 0.75183(9) 0.36144(8) 0.0136(3) Uani 1 1 d . . .
C20 C 0.20467(14) 0.71457(10) 0.42575(9) 0.0208(3) Uani 1 1 d . . .
H20 H 0.2196 0.7423 0.4687 0.025 Uiso 1 1 calc R . .
C21 C 0.20392(17) 0.63618(11) 0.42648(10) 0.0267(4) Uani 1 1 d . . .
H21 H 0.2191 0.6094 0.4699 0.032 Uiso 1 1 calc R . .
C22 C 0.18061(15) 0.59745(10) 0.36260(10) 0.0225(4) Uani 1 1 d . . .
H22 H 0.1788 0.5438 0.3614 0.027 Uiso 1 1 calc R . .
C23 C 0.16009(12) 0.63892(9) 0.30088(9) 0.0166(3) Uani 1 1 d . . .
H23 H 0.1436 0.6126 0.2572 0.020 Uiso 1 1 calc R . .
N24 N 0.16234(10) 0.71500(8) 0.29970(7) 0.0129(2) Uani 1 1 d . . .
C25 C 0.38749(12) 0.80014(11) 0.15269(10) 0.0192(3) Uani 1 1 d . . .
H25A H 0.3525 0.8137 0.1043 0.029 Uiso 1 1 calc R . .
H25B H 0.3671 0.7506 0.1644 0.029 Uiso 1 1 calc R . .
H25C H 0.4537 0.7982 0.1565 0.029 Uiso 1 1 calc R . .
C26 C 0.50714(12) 1.00606(10) 0.33231(9) 0.0168(3) Uani 1 1 d . . .
H26A H 0.5226 0.9912 0.3821 0.025 Uiso 1 1 calc R . .
H26B H 0.4891 1.0594 0.3276 0.025 Uiso 1 1 calc R . .
H26C H 0.5613 0.9985 0.3151 0.025 Uiso 1 1 calc R . .
C27 C -0.08091(19) 0.77799(13) 0.49187(11) 0.0317(5) Uani 1 1 d . . .
H27A H -0.0554 0.8259 0.5139 0.048 Uiso 1 1 calc R . .
H27B H -0.0495 0.7359 0.5214 0.048 Uiso 1 1 calc R . .
H27C H -0.1474 0.7760 0.4871 0.048 Uiso 1 1 calc R . .
C28 C -0.09898(14) 0.62352(11) 0.27504(10) 0.0220(4) Uani 1 1 d . . .
H28A H -0.0410 0.5959 0.2805 0.033 Uiso 1 1 calc R . .
H28B H -0.1294 0.6325 0.2248 0.033 Uiso 1 1 calc R . .
H28C H -0.1400 0.5937 0.2951 0.033 Uiso 1 1 calc R . .
O31 O 0.14942(8) 0.79605(7) 0.04879(6) 0.0142(2) Uani 1 1 d . . .
C32 C 0.15825(11) 0.79944(10) -0.01657(9) 0.0141(3) Uani 1 1 d . . .
C33 C 0.18628(12) 0.86634(10) -0.04284(9) 0.0173(3) Uani 1 1 d . . .
C34 C 0.18477(14) 0.86980(12) -0.11359(10) 0.0229(4) Uani 1 1 d . . .
H34 H 0.2025 0.9154 -0.1314 0.027 Uiso 1 1 calc R . .
C35 C 0.15797(15) 0.80837(12) -0.15908(10) 0.0251(4) Uani 1 1 d . . .
C36 C 0.13286(14) 0.74173(11) -0.13194(10) 0.0215(4) Uani 1 1 d . . .
H36 H 0.1161 0.6989 -0.1618 0.026 Uiso 1 1 calc R . .
C37 C 0.13180(12) 0.73657(10) -0.06173(9) 0.0160(3) Uani 1 1 d . . .
C38 C 0.09794(12) 0.66652(9) -0.03398(9) 0.0153(3) Uani 1 1 d . . .
H38A H 0.1445 0.6506 0.0101 0.018 Uiso 1 1 calc R . .
H38B H 0.0916 0.6253 -0.0689 0.018 Uiso 1 1 calc R . .
N39 N 0.00624(9) 0.67841(8) -0.01941(7) 0.0117(2) Uani 1 1 d . . .
C40 C -0.02213(11) 0.60652(9) 0.00735(9) 0.0130(3) Uani 1 1 d . . .
H40A H 0.0256 0.5929 0.0517 0.016 Uiso 1 1 calc R . .
H40B H -0.0227 0.5663 -0.0275 0.016 Uiso 1 1 calc R . .
C41 C -0.11577(11) 0.60715(9) 0.02160(8) 0.0119(3) Uani 1 1 d . . .
C42 C -0.17589(12) 0.54637(9) -0.00340(9) 0.0145(3) Uani 1 1 d . . .
H42 H -0.1584 0.5090 -0.0315 0.017 Uiso 1 1 calc R . .
C43 C -0.26023(13) 0.53869(10) 0.01144(9) 0.0174(3) Uani 1 1 d . . .
C44 C -0.28664(12) 0.59582(10) 0.05031(9) 0.0176(3) Uani 1 1 d . . .
H44 H -0.3446 0.5920 0.0600 0.021 Uiso 1 1 calc R . .
C45 C -0.23043(12) 0.65833(10) 0.07530(8) 0.0144(3) Uani 1 1 d . . .
C46 C -0.14390(11) 0.66220(9) 0.06204(8) 0.0117(3) Uani 1 1 d . . .
O47 O -0.08887(8) 0.72407(7) 0.08701(6) 0.0131(2) Uani 1 1 d D . .
H47 H -0.0808(17) 0.7303(14) 0.1267(11) 0.017 Uiso 1 1 d D . .
C48 C -0.06485(12) 0.70187(9) -0.08445(8) 0.0137(3) Uani 1 1 d . . .
H48A H -0.1264 0.6844 -0.0825 0.016 Uiso 1 1 calc R . .
H48B H -0.0519 0.6777 -0.1257 0.016 Uiso 1 1 calc R . .
C49 C -0.06681(12) 0.78606(9) -0.09382(8) 0.0134(3) Uani 1 1 d . . .
C50 C -0.09482(14) 0.81894(10) -0.16031(9) 0.0202(3) Uani 1 1 d . . .
H50 H -0.1112 0.7886 -0.2016 0.024 Uiso 1 1 calc R . .
C51 C -0.09832(16) 0.89691(11) -0.16504(9) 0.0238(4) Uani 1 1 d . . .
H51 H -0.1174 0.9209 -0.2099 0.029 Uiso 1 1 calc R . .
C52 C -0.07365(14) 0.93982(10) -0.10359(9) 0.0196(3) Uani 1 1 d . . .
H52 H -0.0750 0.9934 -0.1056 0.023 Uiso 1 1 calc R . .
C53 C -0.04706(12) 0.90250(9) -0.03933(9) 0.0145(3) Uani 1 1 d . . .
H53 H -0.0304 0.9316 0.0028 0.017 Uiso 1 1 calc R . .
N54 N -0.04384(10) 0.82674(8) -0.03410(7) 0.0122(2) Uani 1 1 d . . .
C55 C 0.21115(14) 0.93434(11) 0.00429(10) 0.0218(4) Uani 1 1 d . . .
H55A H 0.2697 0.9250 0.0408 0.033 Uiso 1 1 calc R . .
H55B H 0.1620 0.9440 0.0266 0.033 Uiso 1 1 calc R . .
H55C H 0.2179 0.9783 -0.0238 0.033 Uiso 1 1 calc R . .
C56 C 0.1554(2) 0.81419(16) -0.23575(12) 0.0408(6) Uani 1 1 d . . .
H56A H 0.2172 0.8039 -0.2404 0.061 Uiso 1 1 calc R . .
H56B H 0.1361 0.8652 -0.2531 0.061 Uiso 1 1 calc R . .
H56C H 0.1113 0.7773 -0.2635 0.061 Uiso 1 1 calc R . .
C57 C -0.32139(15) 0.47084(12) -0.01389(12) 0.0272(4) Uani 1 1 d . . .
H57A H -0.3038 0.4464 -0.0525 0.041 Uiso 1 1 calc R . .
H57B H -0.3862 0.4870 -0.0307 0.041 Uiso 1 1 calc R . .
H57C H -0.3139 0.4350 0.0251 0.041 Uiso 1 1 calc R . .
C58 C -0.26129(13) 0.72175(11) 0.11400(9) 0.0188(3) Uani 1 1 d . . .
H58A H -0.3263 0.7142 0.1123 0.028 Uiso 1 1 calc R . .
H58B H -0.2549 0.7699 0.0915 0.028 Uiso 1 1 calc R . .
H58C H -0.2228 0.7224 0.1633 0.028 Uiso 1 1 calc R . .
N61 N 0.02542(10) 0.85225(8) 0.12587(7) 0.0124(2) Uani 1 1 d . . .
N62 N -0.04940(10) 0.87931(8) 0.12226(7) 0.0144(3) Uani 1 1 d . . .
N63 N -0.11993(12) 0.90692(10) 0.11858(9) 0.0246(3) Uani 1 1 d . . .
N71 N 0.09837(10) 0.69434(8) 0.14107(7) 0.0132(2) Uani 1 1 d . . .
N72 N 0.17136(10) 0.66448(8) 0.14444(8) 0.0148(3) Uani 1 1 d . . .
N73 N 0.24002(12) 0.63343(9) 0.14834(9) 0.0225(3) Uani 1 1 d . . .
C80 C 0.77381(17) 0.89092(16) 0.25148(14) 0.0386(5) Uani 1 1 d . . .
H80A H 0.7779 0.8434 0.2785 0.046 Uiso 1 1 calc R . .
H80B H 0.8243 0.8910 0.2288 0.046 Uiso 1 1 calc R . .
Cl81 Cl 0.66585(4) 0.89527(4) 0.18602(4) 0.04373(15) Uani 1 1 d . . .
Cl82 Cl 0.78734(8) 0.96820(5) 0.30921(5) 0.0833(4) Uani 1 1 d . . .
C90 C 0.5383(9) 1.0227(8) 0.0391(7) 0.079(4) Uani 0.338(2) 1 d PD . 1
Cl91 Cl 0.46785(13) 0.94852(17) 0.04822(12) 0.0713(6) Uani 0.677(5) 1 d PD . 1
C95 C 0.5460(15) 0.9581(14) 0.0073(11) 0.079(4) Uani 0.162(2) 1 d PD . 2
Cl96 Cl 0.4766(3) 0.9807(3) 0.0614(3) 0.0713(6) Uani 0.323(5) 1 d PD . 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.01157(9) 0.00928(9) 0.00755(9) -0.00064(6) 0.00024(7) -0.00010(7)
Ni2 0.01160(9) 0.00946(9) 0.00752(9) -0.00101(6) 0.00050(7) -0.00071(7)
O1 0.0141(5) 0.0168(5) 0.0092(5) -0.0049(4) 0.0016(4) -0.0047(4)
C2 0.0130(7) 0.0115(6) 0.0097(6) -0.0011(5) 0.0008(5) -0.0015(5)
C3 0.0152(7) 0.0142(7) 0.0113(7) -0.0022(5) 0.0032(5) -0.0005(5)
C4 0.0132(7) 0.0161(7) 0.0132(7) 0.0007(6) 0.0024(6) -0.0020(6)
C5 0.0155(7) 0.0114(7) 0.0113(7) 0.0016(5) 0.0007(5) -0.0028(5)
C6 0.0165(7) 0.0095(6) 0.0100(6) -0.0001(5) 0.0014(5) -0.0021(5)
C7 0.0130(7) 0.0101(6) 0.0107(6) 0.0004(5) 0.0023(5) -0.0004(5)
C8 0.0136(7) 0.0097(6) 0.0121(6) 0.0004(5) 0.0028(5) 0.0001(5)
N9 0.0116(6) 0.0101(6) 0.0086(5) 0.0007(4) 0.0007(4) 0.0000(4)
C10 0.0139(7) 0.0123(7) 0.0121(7) -0.0007(5) 0.0033(5) 0.0012(5)
C11 0.0137(7) 0.0140(7) 0.0118(7) 0.0002(5) 0.0033(5) 0.0001(5)
C12 0.0198(8) 0.0173(7) 0.0136(7) -0.0014(6) 0.0067(6) -0.0005(6)
C13 0.0290(9) 0.0222(9) 0.0165(8) -0.0001(6) 0.0120(7) -0.0015(7)
C14 0.0306(10) 0.0211(8) 0.0198(8) 0.0020(7) 0.0128(7) -0.0054(7)
C15 0.0205(8) 0.0161(7) 0.0159(7) 0.0008(6) 0.0059(6) -0.0029(6)
C16 0.0132(7) 0.0156(7) 0.0120(7) 0.0009(5) 0.0029(5) 0.0001(5)
O17 0.0146(5) 0.0166(5) 0.0097(5) -0.0012(4) 0.0023(4) -0.0024(4)
C18 0.0156(7) 0.0101(6) 0.0089(6) -0.0001(5) -0.0008(5) -0.0005(5)
C19 0.0154(7) 0.0117(7) 0.0114(7) 0.0001(5) 0.0005(5) 0.0003(5)
C20 0.0320(10) 0.0175(8) 0.0095(7) 0.0012(6) 0.0004(6) -0.0024(7)
C21 0.0440(12) 0.0163(8) 0.0148(8) 0.0054(6) 0.0007(8) -0.0013(8)
C22 0.0334(10) 0.0126(7) 0.0174(8) 0.0026(6) 0.0008(7) 0.0005(7)
C23 0.0209(8) 0.0114(7) 0.0143(7) -0.0008(5) -0.0001(6) 0.0012(6)
N24 0.0140(6) 0.0114(6) 0.0111(6) -0.0003(5) 0.0002(5) 0.0006(5)
C25 0.0161(7) 0.0224(8) 0.0196(8) -0.0080(6) 0.0057(6) -0.0018(6)
C26 0.0168(7) 0.0147(7) 0.0160(7) -0.0006(6) 0.0001(6) -0.0053(6)
C27 0.0507(14) 0.0310(11) 0.0215(9) -0.0008(8) 0.0232(9) -0.0034(10)
C28 0.0291(9) 0.0166(8) 0.0210(8) -0.0010(6) 0.0081(7) -0.0062(7)
O31 0.0150(5) 0.0166(5) 0.0101(5) -0.0026(4) 0.0024(4) -0.0030(4)
C32 0.0125(7) 0.0167(7) 0.0133(7) -0.0033(6) 0.0043(5) -0.0019(6)
C33 0.0183(8) 0.0170(8) 0.0178(8) -0.0036(6) 0.0071(6) -0.0047(6)
C34 0.0262(9) 0.0249(9) 0.0209(9) -0.0012(7) 0.0121(7) -0.0081(7)
C35 0.0296(10) 0.0306(10) 0.0184(8) -0.0042(7) 0.0124(7) -0.0089(8)
C36 0.0250(9) 0.0247(9) 0.0182(8) -0.0088(7) 0.0116(7) -0.0078(7)
C37 0.0153(7) 0.0168(7) 0.0172(7) -0.0060(6) 0.0069(6) -0.0038(6)
C38 0.0148(7) 0.0133(7) 0.0190(8) -0.0052(6) 0.0066(6) -0.0022(6)
N39 0.0123(6) 0.0105(6) 0.0109(6) -0.0001(4) 0.0012(5) -0.0011(5)
C40 0.0145(7) 0.0094(6) 0.0140(7) -0.0009(5) 0.0026(6) -0.0008(5)
C41 0.0130(7) 0.0107(6) 0.0096(6) 0.0023(5) -0.0003(5) 0.0002(5)
C42 0.0172(7) 0.0104(7) 0.0131(7) 0.0015(5) -0.0002(6) -0.0021(5)
C43 0.0194(8) 0.0142(7) 0.0157(7) 0.0019(6) 0.0005(6) -0.0052(6)
C44 0.0164(7) 0.0205(8) 0.0150(7) 0.0028(6) 0.0030(6) -0.0042(6)
C45 0.0152(7) 0.0166(7) 0.0106(6) 0.0025(5) 0.0024(5) -0.0009(6)
C46 0.0124(6) 0.0111(6) 0.0092(6) 0.0019(5) -0.0008(5) -0.0010(5)
O47 0.0152(5) 0.0132(5) 0.0099(5) -0.0022(4) 0.0022(4) -0.0028(4)
C48 0.0174(7) 0.0118(7) 0.0092(6) -0.0017(5) -0.0004(5) -0.0029(5)
C49 0.0156(7) 0.0124(7) 0.0114(7) -0.0011(5) 0.0027(5) -0.0016(5)
C50 0.0326(10) 0.0155(8) 0.0096(7) -0.0007(6) 0.0014(6) -0.0007(7)
C51 0.0405(11) 0.0168(8) 0.0100(7) 0.0026(6) 0.0008(7) 0.0013(7)
C52 0.0295(9) 0.0132(7) 0.0135(7) 0.0004(6) 0.0023(7) 0.0002(6)
C53 0.0178(7) 0.0124(7) 0.0120(7) -0.0008(5) 0.0020(6) -0.0014(6)
N54 0.0136(6) 0.0120(6) 0.0097(6) -0.0007(5) 0.0011(5) -0.0010(5)
C55 0.0260(9) 0.0174(8) 0.0220(8) -0.0032(6) 0.0070(7) -0.0058(7)
C56 0.0593(16) 0.0475(14) 0.0227(10) -0.0072(10) 0.0231(11) -0.0214(12)
C57 0.0263(10) 0.0219(9) 0.0326(10) -0.0045(8) 0.0072(8) -0.0121(7)
C58 0.0182(8) 0.0244(9) 0.0151(7) -0.0015(6) 0.0067(6) -0.0003(6)
N61 0.0139(6) 0.0123(6) 0.0099(6) -0.0006(5) 0.0015(5) 0.0001(5)
N62 0.0186(7) 0.0137(6) 0.0097(6) 0.0008(5) 0.0022(5) 0.0004(5)
N63 0.0222(8) 0.0289(9) 0.0227(8) 0.0046(6) 0.0063(6) 0.0103(6)
N71 0.0151(6) 0.0120(6) 0.0107(6) -0.0014(5) 0.0009(5) -0.0002(5)
N72 0.0177(6) 0.0120(6) 0.0129(6) -0.0012(5) 0.0019(5) -0.0011(5)
N73 0.0206(7) 0.0194(7) 0.0273(8) 0.0008(6) 0.0067(6) 0.0054(6)
C80 0.0312(12) 0.0423(13) 0.0405(13) -0.0049(11) 0.0075(10) 0.0116(10)
Cl81 0.0244(3) 0.0601(4) 0.0445(3) -0.0073(3) 0.0063(2) 0.0110(3)
Cl82 0.1007(8) 0.0495(5) 0.0667(5) -0.0212(4) -0.0282(5) 0.0337(5)
C90 0.072(7) 0.085(8) 0.065(6) 0.017(6) -0.005(5) -0.042(6)
Cl91 0.0443(6) 0.0822(16) 0.0805(11) 0.0317(11) 0.0070(6) -0.0218(9)
C95 0.072(7) 0.085(8) 0.065(6) 0.017(6) -0.005(5) -0.042(6)
Cl96 0.0443(6) 0.0822(16) 0.0805(11) 0.0317(11) 0.0070(6) -0.0218(9)

_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 O17 2.0092(12) . ?
Ni1 N24 2.0724(14) . ?
Ni1 N9 2.0842(13) . ?
Ni1 N71 2.0900(14) . ?
Ni1 O1 2.1013(12) . ?
Ni1 N61 2.1636(14) . ?
Ni2 O31 2.0080(12) . ?
Ni2 N39 2.0805(14) . ?
Ni2 N54 2.0860(14) . ?
Ni2 N61 2.0925(14) . ?
Ni2 O47 2.1064(12) . ?
Ni2 N71 2.1388(14) . ?
O1 C2 1.3678(19) . ?
C2 C7 1.402(2) . ?
C2 C3 1.402(2) . ?
C3 C4 1.394(2) . ?
C3 C25 1.507(2) . ?
C4 C5 1.397(2) . ?
C5 C6 1.399(2) . ?
C5 C26 1.506(2) . ?
C6 C7 1.396(2) . ?
C7 C8 1.515(2) . ?
C8 N9 1.495(2) . ?
N9 C18 1.479(2) . ?
N9 C10 1.500(2) . ?
C10 C11 1.506(2) . ?
C11 C12 1.399(2) . ?
C11 C16 1.414(2) . ?
C12 C13 1.386(3) . ?
C13 C14 1.398(3) . ?
C13 C27 1.511(3) . ?
C14 C15 1.390(2) . ?
C15 C16 1.417(2) . ?
C15 C28 1.505(3) . ?
C16 O17 1.338(2) . ?
C18 C19 1.509(2) . ?
C19 N24 1.340(2) . ?
C19 C20 1.386(2) . ?
C20 C21 1.389(3) . ?
C21 C22 1.391(3) . ?
C22 C23 1.382(2) . ?
C23 N24 1.348(2) . ?
O31 C32 1.339(2) . ?
C32 C33 1.407(2) . ?
C32 C37 1.411(2) . ?
C33 C34 1.395(3) . ?
C33 C55 1.503(2) . ?
C34 C35 1.396(3) . ?
C35 C36 1.394(3) . ?
C35 C56 1.510(3) . ?
C36 C37 1.397(2) . ?
C37 C38 1.505(2) . ?
C38 N39 1.507(2) . ?
N39 C48 1.477(2) . ?
N39 C40 1.489(2) . ?
C40 C41 1.518(2) . ?
C41 C42 1.402(2) . ?
C41 C46 1.403(2) . ?
C42 C43 1.392(3) . ?
C43 C44 1.397(3) . ?
C43 C57 1.510(3) . ?
C44 C45 1.395(2) . ?
C45 C46 1.405(2) . ?
C45 C58 1.507(2) . ?
C46 O47 1.3771(19) . ?
C48 C49 1.502(2) . ?
C49 N54 1.341(2) . ?
C49 C50 1.389(2) . ?
C50 C51 1.384(3) . ?
C51 C52 1.391(2) . ?
C52 C53 1.386(2) . ?
C53 N54 1.346(2) . ?
N61 N62 1.209(2) . ?
N62 N63 1.154(2) . ?
N71 N72 1.205(2) . ?
N72 N73 1.155(2) . ?
C80 Cl82 1.757(3) . ?
C80 Cl81 1.765(3) . ?
C90 Cl91 1.732(10) . ?
C90 Cl91 1.778(12) 3_675 ?
C90 C90 1.83(2) 3_675 ?
Cl91 C90 1.778(12) 3_675 ?
C95 Cl96 1.70(3) 3_675 ?
C95 Cl96 1.746(13) . ?
C95 C95 2.00(5) 3_675 ?
Cl96 C95 1.70(3) 3_675 ?

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
O17 Ni1 N24 89.07(5) . . ?
O17 Ni1 N9 96.58(5) . . ?
N24 Ni1 N9 81.83(5) . . ?
O17 Ni1 N71 91.21(5) . . ?
N24 Ni1 N71 93.35(5) . . ?
N9 Ni1 N71 170.74(5) . . ?
O17 Ni1 O1 165.82(5) . . ?
N24 Ni1 O1 104.04(5) . . ?
N9 Ni1 O1 90.72(5) . . ?
N71 Ni1 O1 82.76(5) . . ?
O17 Ni1 N61 86.07(5) . . ?
N24 Ni1 N61 174.53(6) . . ?
N9 Ni1 N61 96.22(5) . . ?
N71 Ni1 N61 89.27(5) . . ?
O1 Ni1 N61 81.05(5) . . ?
O31 Ni2 N39 95.36(5) . . ?
O31 Ni2 N54 92.26(5) . . ?
N39 Ni2 N54 81.73(5) . . ?
O31 Ni2 N61 90.37(5) . . ?
N39 Ni2 N61 173.22(5) . . ?
N54 Ni2 N61 94.44(5) . . ?
O31 Ni2 O47 166.12(5) . . ?
N39 Ni2 O47 90.84(5) . . ?
N54 Ni2 O47 100.93(5) . . ?
N61 Ni2 O47 84.37(5) . . ?
O31 Ni2 N71 85.87(5) . . ?
N39 Ni2 N71 94.14(5) . . ?
N54 Ni2 N71 175.30(6) . . ?
N61 Ni2 N71 89.88(5) . . ?
O47 Ni2 N71 81.29(5) . . ?
C2 O1 Ni1 127.58(10) . . ?
O1 C2 C7 118.73(14) . . ?
O1 C2 C3 119.79(14) . . ?
C7 C2 C3 121.46(14) . . ?
C4 C3 C2 118.23(15) . . ?
C4 C3 C25 121.38(15) . . ?
C2 C3 C25 120.39(15) . . ?
C3 C4 C5 121.99(16) . . ?
C4 C5 C6 118.23(15) . . ?
C4 C5 C26 120.60(15) . . ?
C6 C5 C26 121.16(15) . . ?
C7 C6 C5 121.66(15) . . ?
C6 C7 C2 118.39(15) . . ?
C6 C7 C8 119.93(14) . . ?
C2 C7 C8 121.65(14) . . ?
N9 C8 C7 114.95(13) . . ?
C18 N9 C8 110.50(12) . . ?
C18 N9 C10 109.97(12) . . ?
C8 N9 C10 108.91(12) . . ?
C18 N9 Ni1 110.32(10) . . ?
C8 N9 Ni1 110.55(9) . . ?
C10 N9 Ni1 106.51(9) . . ?
N9 C10 C11 112.29(13) . . ?
C12 C11 C16 120.30(15) . . ?
C12 C11 C10 119.32(15) . . ?
C16 C11 C10 120.36(14) . . ?
C13 C12 C11 121.83(16) . . ?
C12 C13 C14 117.43(16) . . ?
C12 C13 C27 122.13(18) . . ?
C14 C13 C27 120.43(18) . . ?
C15 C14 C13 122.81(17) . . ?
C14 C15 C16 119.39(16) . . ?
C14 C15 C28 120.32(16) . . ?
C16 C15 C28 120.14(16) . . ?
O17 C16 C11 120.72(15) . . ?
O17 C16 C15 121.01(15) . . ?
C11 C16 C15 118.22(15) . . ?
C16 O17 Ni1 117.70(10) . . ?
N9 C18 C19 112.00(13) . . ?
N24 C19 C20 122.43(16) . . ?
N24 C19 C18 115.95(14) . . ?
C20 C19 C18 121.55(15) . . ?
C19 C20 C21 119.02(17) . . ?
C20 C21 C22 118.97(17) . . ?
C23 C22 C21 118.31(17) . . ?
N24 C23 C22 123.12(16) . . ?
C19 N24 C23 118.12(14) . . ?
C19 N24 Ni1 114.29(11) . . ?
C23 N24 Ni1 125.15(11) . . ?
C32 O31 Ni2 115.50(10) . . ?
O31 C32 C33 121.25(15) . . ?
O31 C32 C37 119.17(15) . . ?
C33 C32 C37 119.39(15) . . ?
C34 C33 C32 119.22(16) . . ?
C34 C33 C55 121.09(16) . . ?
C32 C33 C55 119.56(16) . . ?
C33 C34 C35 122.07(18) . . ?
C36 C35 C34 118.17(17) . . ?
C36 C35 C56 120.94(19) . . ?
C34 C35 C56 120.89(19) . . ?
C35 C36 C37 121.41(17) . . ?
C36 C37 C32 119.71(16) . . ?
C36 C37 C38 121.30(15) . . ?
C32 C37 C38 118.90(15) . . ?
C37 C38 N39 112.43(14) . . ?
C48 N39 C40 109.88(12) . . ?
C48 N39 C38 110.34(13) . . ?
C40 N39 C38 108.81(12) . . ?
C48 N39 Ni2 109.00(10) . . ?
C40 N39 Ni2 111.39(10) . . ?
C38 N39 Ni2 107.39(9) . . ?
N39 C40 C41 115.99(13) . . ?
C42 C41 C46 117.63(15) . . ?
C42 C41 C40 118.03(14) . . ?
C46 C41 C40 124.20(14) . . ?
C43 C42 C41 122.51(16) . . ?
C42 C43 C44 117.94(16) . . ?
C42 C43 C57 121.02(17) . . ?
C44 C43 C57 121.04(17) . . ?
C45 C44 C43 121.97(16) . . ?
C44 C45 C46 118.31(16) . . ?
C44 C45 C58 121.77(16) . . ?
C46 C45 C58 119.90(15) . . ?
O47 C46 C41 120.51(14) . . ?
O47 C46 C45 117.87(14) . . ?
C41 C46 C45 121.53(15) . . ?
C46 O47 Ni2 128.12(10) . . ?
N39 C48 C49 111.74(13) . . ?
N54 C49 C50 122.68(15) . . ?
N54 C49 C48 115.70(14) . . ?
C50 C49 C48 121.55(15) . . ?
C51 C50 C49 118.55(16) . . ?
C50 C51 C52 119.40(16) . . ?
C53 C52 C51 118.36(16) . . ?
N54 C53 C52 122.75(15) . . ?
C49 N54 C53 118.26(14) . . ?
C49 N54 Ni2 113.53(11) . . ?
C53 N54 Ni2 126.34(11) . . ?
N62 N61 Ni2 115.40(11) . . ?
N62 N61 Ni1 122.92(11) . . ?
Ni2 N61 Ni1 90.05(5) . . ?
N63 N62 N61 178.25(19) . . ?
N72 N71 Ni1 116.76(11) . . ?
N72 N71 Ni2 123.83(12) . . ?
Ni1 N71 Ni2 90.80(6) . . ?
N73 N72 N71 177.50(18) . . ?
Cl82 C80 Cl81 110.63(14) . . ?
Cl91 C90 Cl91 117.2(6) . 3_675 ?
Cl91 C90 C90 59.8(6) . 3_675 ?
Cl91 C90 C90 57.4(6) 3_675 3_675 ?
C90 Cl91 C90 62.8(6) . 3_675 ?
Cl96 C95 Cl96 109.1(13) 3_675 . ?
Cl96 C95 C95 55.8(12) 3_675 3_675 ?
Cl96 C95 C95 53.4(7) . 3_675 ?
C95 Cl96 C95 70.9(13) 3_675 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.699
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.079


data_2
_database_code_depnum_ccdc_archive 'CCDC 606336'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[C48 H54 N10 Ni2 O4], H2O'
_chemical_formula_sum            'C48 H56 N10 Ni2 O5'
_chemical_formula_weight         970.45

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'
O O 0.0106 0.0060 '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   P2(1)/c

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

_cell_length_a                   17.9493(10)
_cell_length_b                   14.8218(8)
_cell_length_c                   19.3079(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.333(4)
_cell_angle_gamma                90.00
_cell_volume                     4642.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       
'322 images at 1.0 deg. stepwise rotation in omega and phi, 72 sec./frame'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23122
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         23.50
_reflns_number_total             6842
_reflns_number_gt                4522
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect Software'
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0209P)^2^+4.1350P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6842
_refine_ls_number_parameters     606
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.24915(4) 0.46899(4) 0.41662(3) 0.01787(16) Uani 1 1 d . . .
Ni2 Ni 0.21655(4) 0.59582(4) 0.53838(3) 0.01844(16) Uani 1 1 d . . .
O1 O 0.20649(18) 0.55347(18) 0.32621(15) 0.0209(7) Uani 1 1 d . . .
C2 C 0.2282(3) 0.5533(3) 0.2677(2) 0.0198(11) Uani 1 1 d . . .
C3 C 0.1699(3) 0.5802(3) 0.1945(2) 0.0206(11) Uani 1 1 d . . .
C4 C 0.1949(3) 0.5868(3) 0.1351(3) 0.0287(12) Uani 1 1 d . . .
H4 H 0.1560 0.6064 0.0861 0.034 Uiso 1 1 calc R . .
C5 C 0.2742(3) 0.5658(3) 0.1452(2) 0.0271(12) Uani 1 1 d . . .
C6 C 0.3290(3) 0.5360(3) 0.2167(2) 0.0247(11) Uani 1 1 d . . .
H6 H 0.3831 0.5193 0.2244 0.030 Uiso 1 1 calc R . .
C7 C 0.3075(3) 0.5298(3) 0.2784(2) 0.0199(11) Uani 1 1 d . . .
C8 C 0.3715(3) 0.5034(3) 0.3561(2) 0.0214(11) Uani 1 1 d . . .
H8A H 0.4232 0.4881 0.3520 0.026 Uiso 1 1 calc R . .
H8B H 0.3831 0.5559 0.3909 0.026 Uiso 1 1 calc R . .
N9 N 0.3471(2) 0.4252(2) 0.39068(18) 0.0170(9) Uani 1 1 d . . .
C10 C 0.4200(3) 0.4017(3) 0.4638(2) 0.0212(11) Uani 1 1 d . . .
H10A H 0.4333 0.4541 0.4989 0.025 Uiso 1 1 calc R . .
H10B H 0.4680 0.3907 0.4524 0.025 Uiso 1 1 calc R . .
C11 C 0.4077(3) 0.3200(3) 0.5045(2) 0.0211(11) Uani 1 1 d . . .
C12 C 0.4594(3) 0.2452(3) 0.5191(2) 0.0251(12) Uani 1 1 d . . .
H12 H 0.4993 0.2438 0.4990 0.030 Uiso 1 1 calc R . .
C13 C 0.4539(3) 0.1731(3) 0.5620(2) 0.0282(12) Uani 1 1 d . . .
C14 C 0.3941(3) 0.1779(3) 0.5903(2) 0.0288(12) Uani 1 1 d . . .
H14 H 0.3900 0.1293 0.6205 0.035 Uiso 1 1 calc R . .
C15 C 0.3410(3) 0.2498(3) 0.5766(2) 0.0202(11) Uani 1 1 d . . .
C16 C 0.3466(3) 0.3210(3) 0.5314(2) 0.0212(11) Uani 1 1 d . . .
O17 O 0.29459(18) 0.39249(19) 0.51514(15) 0.0201(7) Uani 1 1 d . . .
H17 H 0.291(2) 0.431(3) 0.567(2) 0.026 Uiso 1 1 d . . .
C18 C 0.3209(3) 0.3469(3) 0.3373(2) 0.0180(10) Uani 1 1 d . . .
H18A H 0.3551 0.2940 0.3632 0.022 Uiso 1 1 calc R . .
H18B H 0.3312 0.3610 0.2920 0.022 Uiso 1 1 calc R . .
C19 C 0.2317(3) 0.3227(3) 0.3106(2) 0.0179(10) Uani 1 1 d . . .
C20 C 0.1934(3) 0.2602(3) 0.2528(2) 0.0270(12) Uani 1 1 d . . .
H20 H 0.2229 0.2341 0.2270 0.032 Uiso 1 1 calc R . .
C21 C 0.1131(3) 0.2358(3) 0.2329(3) 0.0308(13) Uani 1 1 d . . .
H21 H 0.0863 0.1933 0.1931 0.037 Uiso 1 1 calc R . .
C22 C 0.0720(3) 0.2742(3) 0.2717(3) 0.0265(12) Uani 1 1 d . . .
H22 H 0.0165 0.2583 0.2594 0.032 Uiso 1 1 calc R . .
C23 C 0.1128(3) 0.3358(3) 0.3285(2) 0.0249(12) Uani 1 1 d . . .
H23 H 0.0846 0.3616 0.3555 0.030 Uiso 1 1 calc R . .
N24 N 0.1910(2) 0.3612(2) 0.34743(19) 0.0182(9) Uani 1 1 d . . .
C25 C 0.0829(3) 0.6028(3) 0.1808(2) 0.0305(12) Uani 1 1 d . . .
H25A H 0.0624 0.5569 0.2049 0.046 Uiso 1 1 calc R . .
H25B H 0.0476 0.6042 0.1256 0.046 Uiso 1 1 calc R . .
H25C H 0.0819 0.6620 0.2030 0.046 Uiso 1 1 calc R . .
C26 C 0.3004(3) 0.5735(3) 0.0804(2) 0.0373(14) Uani 1 1 d . . .
H26A H 0.3603 0.5660 0.1009 0.056 Uiso 1 1 calc R . .
H26B H 0.2849 0.6330 0.0564 0.056 Uiso 1 1 calc R . .
H26C H 0.2730 0.5266 0.0422 0.056 Uiso 1 1 calc R . .
C27 C 0.5109(3) 0.0937(3) 0.5777(3) 0.0420(14) Uani 1 1 d . . .
H27A H 0.5494 0.1044 0.5548 0.063 Uiso 1 1 calc R . .
H27B H 0.4787 0.0392 0.5554 0.063 Uiso 1 1 calc R . .
H27C H 0.5419 0.0858 0.6332 0.063 Uiso 1 1 calc R . .
C28 C 0.2801(3) 0.2530(3) 0.6105(3) 0.0320(13) Uani 1 1 d . . .
H28A H 0.2756 0.1931 0.6299 0.048 Uiso 1 1 calc R . .
H28B H 0.2261 0.2713 0.5710 0.048 Uiso 1 1 calc R . .
H28C H 0.2985 0.2966 0.6527 0.048 Uiso 1 1 calc R . .
O31 O 0.1441(2) 0.7062(2) 0.46558(17) 0.0259(9) Uani 1 1 d . . .
H31 H 0.150(3) 0.710(3) 0.429(2) 0.034 Uiso 1 1 d . . .
C32 C 0.0763(3) 0.7512(3) 0.4648(2) 0.0263(12) Uani 1 1 d . . .
C33 C 0.0555(3) 0.8397(3) 0.4317(3) 0.0307(12) Uani 1 1 d . . .
C34 C -0.0111(3) 0.8815(3) 0.4371(3) 0.0347(13) Uani 1 1 d . . .
H34 H -0.0268 0.9395 0.4145 0.042 Uiso 1 1 calc R . .
C35 C -0.0559(3) 0.8456(3) 0.4727(3) 0.0376(14) Uani 1 1 d . . .
C36 C -0.0338(3) 0.7597(3) 0.5020(3) 0.0309(13) Uani 1 1 d . . .
H36 H -0.0642 0.7319 0.5261 0.037 Uiso 1 1 calc R . .
C37 C 0.0305(3) 0.7121(3) 0.4978(2) 0.0232(11) Uani 1 1 d . . .
C38 C 0.0472(3) 0.6177(3) 0.5302(2) 0.0218(11) Uani 1 1 d . . .
H38A H 0.0091 0.6049 0.5539 0.026 Uiso 1 1 calc R . .
H38B H 0.0342 0.5746 0.4874 0.026 Uiso 1 1 calc R . .
N39 N 0.1334(2) 0.6007(2) 0.58847(18) 0.0175(8) Uani 1 1 d . . .
C40 C 0.1333(3) 0.5087(3) 0.6213(2) 0.0209(11) Uani 1 1 d . . .
H40A H 0.0878 0.5060 0.6374 0.025 Uiso 1 1 calc R . .
H40B H 0.1219 0.4631 0.5806 0.025 Uiso 1 1 calc R . .
C41 C 0.2116(3) 0.4847(3) 0.6879(2) 0.0176(11) Uani 1 1 d . . .
C42 C 0.2137(3) 0.4704(3) 0.7602(2) 0.0242(11) Uani 1 1 d . . .
H42 H 0.1653 0.4805 0.7675 0.029 Uiso 1 1 calc R . .
C43 C 0.2848(3) 0.4417(3) 0.8215(2) 0.0236(12) Uani 1 1 d . . .
C44 C 0.3549(3) 0.4293(3) 0.8092(2) 0.0226(11) Uani 1 1 d . . .
H44 H 0.4039 0.4089 0.8506 0.027 Uiso 1 1 calc R . .
C45 C 0.3564(3) 0.4456(3) 0.7383(2) 0.0193(11) Uani 1 1 d . . .
C46 C 0.2835(3) 0.4727(3) 0.6779(2) 0.0171(10) Uani 1 1 d . . .
O47 O 0.27991(18) 0.48983(19) 0.60714(15) 0.0201(7) Uani 1 1 d . . .
C48 C 0.1612(3) 0.6707(3) 0.6490(2) 0.0232(11) Uani 1 1 d . . .
H48A H 0.1485 0.6507 0.6917 0.028 Uiso 1 1 calc R . .
H48B H 0.1302 0.7271 0.6280 0.028 Uiso 1 1 calc R . .
C49 C 0.2519(3) 0.6897(3) 0.6795(2) 0.0189(11) Uani 1 1 d . . .
C50 C 0.2979(3) 0.7242(3) 0.7525(3) 0.0280(12) Uani 1 1 d . . .
H50 H 0.2730 0.7337 0.7865 0.034 Uiso 1 1 calc R . .
C51 C 0.3789(3) 0.7441(3) 0.7747(3) 0.0317(13) Uani 1 1 d . . .
H51 H 0.4109 0.7681 0.8243 0.038 Uiso 1 1 calc R . .
C52 C 0.4146(3) 0.7293(3) 0.7246(3) 0.0301(13) Uani 1 1 d . . .
H52 H 0.4709 0.7431 0.7388 0.036 Uiso 1 1 calc R . .
C53 C 0.3661(3) 0.6940(3) 0.6542(3) 0.0265(12) Uani 1 1 d . . .
H53 H 0.3906 0.6821 0.6202 0.032 Uiso 1 1 calc R . .
N54 N 0.2858(2) 0.6753(2) 0.63054(19) 0.0212(9) Uani 1 1 d . . .
C55 C 0.1053(3) 0.8835(3) 0.3953(3) 0.0428(15) Uani 1 1 d . . .
H55A H 0.0897 0.8579 0.3442 0.064 Uiso 1 1 calc R . .
H55B H 0.1640 0.8726 0.4270 0.064 Uiso 1 1 calc R . .
H55C H 0.0947 0.9486 0.3910 0.064 Uiso 1 1 calc R . .
C56 C -0.1235(3) 0.8986(3) 0.4812(3) 0.0508(16) Uani 1 1 d . . .
H56A H -0.1004 0.9540 0.5102 0.076 Uiso 1 1 calc R . .
H56B H -0.1479 0.8621 0.5085 0.076 Uiso 1 1 calc R . .
H56C H -0.1662 0.9142 0.4303 0.076 Uiso 1 1 calc R . .
C57 C 0.2860(3) 0.4237(3) 0.8990(2) 0.0386(14) Uani 1 1 d . . .
H57A H 0.3264 0.4634 0.9373 0.058 Uiso 1 1 calc R . .
H57B H 0.3013 0.3606 0.9134 0.058 Uiso 1 1 calc R . .
H57C H 0.2312 0.4353 0.8966 0.058 Uiso 1 1 calc R . .
C58 C 0.4340(3) 0.4362(3) 0.7269(3) 0.0300(12) Uani 1 1 d . . .
H58A H 0.4268 0.3884 0.6896 0.045 Uiso 1 1 calc R . .
H58B H 0.4802 0.4209 0.7759 0.045 Uiso 1 1 calc R . .
H58C H 0.4457 0.4934 0.7080 0.045 Uiso 1 1 calc R . .
N61 N 0.3029(2) 0.5866(3) 0.49048(19) 0.0230(9) Uani 1 1 d . . .
N62 N 0.3231(2) 0.6543(3) 0.4686(2) 0.0260(10) Uani 1 1 d . . .
N63 N 0.3435(3) 0.7194(3) 0.4474(2) 0.0381(12) Uani 1 1 d . . .
N71 N 0.1514(2) 0.5071(2) 0.44582(19) 0.0210(9) Uani 1 1 d . . .
N72 N 0.0885(3) 0.5319(3) 0.3917(2) 0.0218(9) Uani 1 1 d . . .
N73 N 0.0284(3) 0.5544(3) 0.3404(2) 0.0297(10) Uani 1 1 d . . .
O80 O 0.1617(2) 0.7132(2) 0.34305(19) 0.0388(10) Uani 1 1 d D . .
H80A H 0.169(3) 0.646(2) 0.331(3) 0.050 Uiso 1 1 d D . .
H80B H 0.221(2) 0.738(3) 0.367(2) 0.050 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0185(4) 0.0192(3) 0.0178(3) -0.0018(3) 0.0096(3) -0.0019(3)
Ni2 0.0196(4) 0.0197(3) 0.0158(3) -0.0026(3) 0.0073(3) -0.0022(3)
O1 0.021(2) 0.0218(18) 0.0233(17) 0.0001(14) 0.0133(15) 0.0014(14)
C2 0.031(3) 0.009(2) 0.021(3) -0.001(2) 0.013(2) -0.006(2)
C3 0.031(3) 0.009(2) 0.024(3) 0.003(2) 0.013(2) -0.002(2)
C4 0.041(4) 0.018(3) 0.025(3) 0.002(2) 0.012(3) 0.003(3)
C5 0.044(4) 0.020(3) 0.021(3) -0.004(2) 0.017(3) -0.006(2)
C6 0.027(3) 0.023(3) 0.031(3) -0.002(2) 0.018(3) -0.005(2)
C7 0.024(3) 0.014(2) 0.023(2) 0.001(2) 0.012(2) 0.001(2)
C8 0.024(3) 0.021(3) 0.026(3) 0.002(2) 0.017(2) 0.000(2)
N9 0.016(2) 0.016(2) 0.0187(19) -0.0011(16) 0.0073(18) -0.0008(17)
C10 0.011(3) 0.029(3) 0.019(2) -0.005(2) 0.003(2) -0.002(2)
C11 0.025(3) 0.019(3) 0.015(2) -0.004(2) 0.006(2) -0.008(2)
C12 0.026(3) 0.026(3) 0.023(3) -0.001(2) 0.010(2) 0.002(2)
C13 0.033(3) 0.021(3) 0.021(3) -0.004(2) 0.002(2) 0.003(2)
C14 0.044(4) 0.020(3) 0.017(2) -0.002(2) 0.008(3) -0.006(3)
C15 0.024(3) 0.015(3) 0.016(2) -0.005(2) 0.003(2) 0.000(2)
C16 0.033(3) 0.013(3) 0.014(2) -0.004(2) 0.008(2) 0.001(2)
O17 0.026(2) 0.0189(18) 0.0180(16) 0.0013(14) 0.0125(15) 0.0063(15)
C18 0.018(3) 0.017(3) 0.019(2) 0.000(2) 0.007(2) 0.001(2)
C19 0.019(3) 0.015(2) 0.018(2) 0.005(2) 0.007(2) 0.002(2)
C20 0.033(4) 0.025(3) 0.023(3) -0.004(2) 0.012(3) 0.001(2)
C21 0.028(3) 0.027(3) 0.034(3) -0.014(2) 0.010(3) -0.011(2)
C22 0.020(3) 0.025(3) 0.037(3) -0.002(2) 0.015(3) -0.004(2)
C23 0.023(3) 0.027(3) 0.030(3) -0.003(2) 0.017(3) -0.005(2)
N24 0.018(2) 0.019(2) 0.019(2) -0.0011(17) 0.0091(19) -0.0037(18)
C25 0.028(3) 0.030(3) 0.028(3) 0.005(2) 0.006(2) 0.001(3)
C26 0.054(4) 0.035(3) 0.031(3) -0.006(2) 0.026(3) -0.008(3)
C27 0.048(4) 0.033(3) 0.035(3) -0.001(3) 0.008(3) 0.008(3)
C28 0.044(4) 0.025(3) 0.035(3) 0.000(2) 0.025(3) -0.007(3)
O31 0.031(2) 0.0244(19) 0.0230(18) 0.0057(16) 0.0126(17) -0.0009(16)
C32 0.022(3) 0.025(3) 0.020(3) -0.002(2) -0.001(2) 0.007(2)
C33 0.038(4) 0.020(3) 0.025(3) -0.005(2) 0.004(3) -0.004(3)
C34 0.036(4) 0.022(3) 0.031(3) -0.008(2) -0.001(3) 0.005(3)
C35 0.030(4) 0.036(3) 0.037(3) -0.018(3) 0.004(3) -0.004(3)
C36 0.032(3) 0.022(3) 0.026(3) -0.006(2) 0.000(2) 0.004(2)
C37 0.022(3) 0.024(3) 0.017(2) -0.002(2) 0.002(2) 0.001(2)
C38 0.023(3) 0.025(3) 0.017(2) 0.002(2) 0.008(2) 0.007(2)
N39 0.020(2) 0.018(2) 0.0129(18) 0.0003(17) 0.0060(17) 0.0029(18)
C40 0.020(3) 0.023(3) 0.022(2) 0.001(2) 0.012(2) 0.000(2)
C41 0.019(3) 0.016(3) 0.017(2) 0.000(2) 0.006(2) -0.002(2)
C42 0.026(3) 0.025(3) 0.025(3) 0.000(2) 0.013(2) 0.002(2)
C43 0.030(3) 0.026(3) 0.018(3) 0.000(2) 0.014(2) 0.004(2)
C44 0.026(3) 0.020(3) 0.015(2) 0.000(2) 0.002(2) 0.003(2)
C45 0.017(3) 0.015(3) 0.020(2) -0.003(2) 0.003(2) 0.000(2)
C46 0.025(3) 0.009(2) 0.017(2) -0.002(2) 0.010(2) -0.002(2)
O47 0.026(2) 0.0207(18) 0.0159(16) 0.0004(14) 0.0107(15) 0.0040(14)
C48 0.021(3) 0.028(3) 0.017(2) -0.003(2) 0.005(2) 0.006(2)
C49 0.022(3) 0.011(2) 0.019(2) 0.003(2) 0.004(2) 0.007(2)
C50 0.030(4) 0.027(3) 0.023(3) -0.002(2) 0.007(3) 0.008(2)
C51 0.036(4) 0.022(3) 0.021(3) -0.007(2) -0.003(3) 0.002(3)
C52 0.029(3) 0.020(3) 0.029(3) -0.003(2) 0.001(3) -0.004(2)
C53 0.023(3) 0.023(3) 0.031(3) 0.001(2) 0.009(3) -0.004(2)
N54 0.024(3) 0.019(2) 0.017(2) -0.0002(17) 0.0057(19) -0.0015(19)
C55 0.058(4) 0.022(3) 0.039(3) -0.003(2) 0.011(3) -0.004(3)
C56 0.033(4) 0.034(3) 0.072(4) -0.018(3) 0.010(3) 0.012(3)
C57 0.046(4) 0.053(4) 0.019(3) 0.008(3) 0.016(3) 0.015(3)
C58 0.018(3) 0.036(3) 0.032(3) 0.005(2) 0.007(2) 0.004(2)
N61 0.028(3) 0.021(2) 0.023(2) -0.0016(18) 0.013(2) -0.005(2)
N62 0.023(3) 0.030(3) 0.029(2) -0.010(2) 0.015(2) -0.004(2)
N63 0.038(3) 0.034(3) 0.050(3) -0.001(2) 0.027(3) -0.015(2)
N71 0.012(2) 0.032(2) 0.018(2) -0.0026(18) 0.0052(19) 0.0020(19)
N72 0.025(3) 0.025(2) 0.024(2) -0.004(2) 0.019(2) -0.005(2)
N73 0.023(3) 0.046(3) 0.018(2) 0.002(2) 0.006(2) 0.001(2)
O80 0.048(3) 0.037(2) 0.042(2) 0.0057(19) 0.029(2) 0.011(2)

_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 O1 2.014(3) . ?
Ni1 N24 2.057(3) . ?
Ni1 O17 2.059(3) . ?
Ni1 N9 2.126(3) . ?
Ni1 N71 2.136(3) . ?
Ni1 N61 2.196(4) . ?
Ni2 N54 2.051(4) . ?
Ni2 O47 2.057(3) . ?
Ni2 N39 2.098(3) . ?
Ni2 N71 2.122(4) . ?
Ni2 N61 2.123(4) . ?
Ni2 O31 2.186(3) . ?
O1 C2 1.345(4) . ?
C2 C7 1.391(6) . ?
C2 C3 1.409(6) . ?
C3 C4 1.401(6) . ?
C3 C25 1.507(6) . ?
C4 C5 1.386(6) . ?
C5 C6 1.381(6) . ?
C5 C26 1.517(6) . ?
C6 C7 1.403(5) . ?
C7 C8 1.500(6) . ?
C8 N9 1.493(5) . ?
N9 C18 1.489(5) . ?
N9 C10 1.499(5) . ?
C10 C11 1.510(6) . ?
C11 C12 1.395(6) . ?
C11 C16 1.398(6) . ?
C12 C13 1.382(6) . ?
C13 C14 1.400(6) . ?
C13 C27 1.503(6) . ?
C14 C15 1.377(6) . ?
C15 C16 1.401(6) . ?
C15 C28 1.497(6) . ?
C16 O17 1.357(5) . ?
C18 C19 1.501(6) . ?
C19 N24 1.345(5) . ?
C19 C20 1.385(6) . ?
C20 C21 1.372(6) . ?
C21 C22 1.380(6) . ?
C22 C23 1.373(6) . ?
C23 N24 1.343(5) . ?
O31 C32 1.382(5) . ?
C32 C37 1.366(6) . ?
C32 C33 1.437(6) . ?
C33 C34 1.391(6) . ?
C33 C55 1.501(6) . ?
C34 C35 1.369(7) . ?
C35 C36 1.381(6) . ?
C35 C56 1.512(6) . ?
C36 C37 1.385(6) . ?
C37 C38 1.509(6) . ?
C38 N39 1.495(5) . ?
N39 C48 1.481(5) . ?
N39 C40 1.504(5) . ?
C40 C41 1.486(6) . ?
C41 C42 1.396(5) . ?
C41 C46 1.396(6) . ?
C42 C43 1.385(6) . ?
C43 C44 1.388(6) . ?
C43 C57 1.511(5) . ?
C44 C45 1.403(5) . ?
C45 C46 1.389(6) . ?
C45 C58 1.507(6) . ?
C46 O47 1.364(4) . ?
C48 C49 1.501(6) . ?
C49 N54 1.342(5) . ?
C49 C50 1.390(6) . ?
C50 C51 1.361(6) . ?
C51 C52 1.386(6) . ?
C52 C53 1.366(6) . ?
C53 N54 1.341(6) . ?
N61 N62 1.203(5) . ?
N62 N63 1.166(5) . ?
N71 N72 1.222(5) . ?
N72 N73 1.158(5) . ?

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
O1 Ni1 N24 91.19(12) . . ?
O1 Ni1 O17 174.95(12) . . ?
N24 Ni1 O17 93.59(12) . . ?
O1 Ni1 N9 91.81(12) . . ?
N24 Ni1 N9 81.44(13) . . ?
O17 Ni1 N9 90.51(12) . . ?
O1 Ni1 N71 90.78(12) . . ?
N24 Ni1 N71 97.52(14) . . ?
O17 Ni1 N71 86.98(12) . . ?
N9 Ni1 N71 177.23(13) . . ?
O1 Ni1 N61 88.17(13) . . ?
N24 Ni1 N61 175.99(14) . . ?
O17 Ni1 N61 86.95(13) . . ?
N9 Ni1 N61 102.53(13) . . ?
N71 Ni1 N61 78.54(13) . . ?
N54 Ni2 O47 85.21(13) . . ?
N54 Ni2 N39 82.34(14) . . ?
O47 Ni2 N39 91.99(12) . . ?
N54 Ni2 N71 176.16(15) . . ?
O47 Ni2 N71 91.36(13) . . ?
N39 Ni2 N71 99.52(13) . . ?
N54 Ni2 N61 97.51(14) . . ?
O47 Ni2 N61 85.80(13) . . ?
N39 Ni2 N61 177.78(14) . . ?
N71 Ni2 N61 80.50(13) . . ?
N54 Ni2 O31 95.78(13) . . ?
O47 Ni2 O31 177.39(12) . . ?
N39 Ni2 O31 85.76(12) . . ?
N71 Ni2 O31 87.72(13) . . ?
N61 Ni2 O31 96.46(13) . . ?
C2 O1 Ni1 126.0(3) . . ?
O1 C2 C7 121.4(4) . . ?
O1 C2 C3 119.0(4) . . ?
C7 C2 C3 119.6(4) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 C25 120.8(4) . . ?
C2 C3 C25 120.5(4) . . ?
C5 C4 C3 122.5(4) . . ?
C6 C5 C4 117.5(4) . . ?
C6 C5 C26 120.5(5) . . ?
C4 C5 C26 121.9(4) . . ?
C5 C6 C7 122.2(4) . . ?
C2 C7 C6 119.5(4) . . ?
C2 C7 C8 120.8(4) . . ?
C6 C7 C8 119.6(4) . . ?
N9 C8 C7 113.8(4) . . ?
C18 N9 C8 111.2(3) . . ?
C18 N9 C10 111.2(3) . . ?
C8 N9 C10 107.3(3) . . ?
C18 N9 Ni1 110.6(2) . . ?
C8 N9 Ni1 107.4(2) . . ?
C10 N9 Ni1 109.0(2) . . ?
N9 C10 C11 114.5(3) . . ?
C12 C11 C16 119.5(4) . . ?
C12 C11 C10 120.6(4) . . ?
C16 C11 C10 119.8(4) . . ?
C13 C12 C11 121.6(4) . . ?
C12 C13 C14 117.3(4) . . ?
C12 C13 C27 120.6(5) . . ?
C14 C13 C27 122.1(4) . . ?
C15 C14 C13 123.2(4) . . ?
C14 C15 C16 118.3(4) . . ?
C14 C15 C28 121.1(4) . . ?
C16 C15 C28 120.6(4) . . ?
O17 C16 C11 119.6(4) . . ?
O17 C16 C15 120.4(4) . . ?
C11 C16 C15 120.0(4) . . ?
C16 O17 Ni1 127.2(2) . . ?
N9 C18 C19 113.5(3) . . ?
N24 C19 C20 121.1(4) . . ?
N24 C19 C18 117.3(4) . . ?
C20 C19 C18 121.6(4) . . ?
C21 C20 C19 120.1(4) . . ?
C20 C21 C22 118.7(4) . . ?
C23 C22 C21 118.8(4) . . ?
N24 C23 C22 122.9(4) . . ?
C23 N24 C19 118.5(4) . . ?
C23 N24 Ni1 125.1(3) . . ?
C19 N24 Ni1 115.7(3) . . ?
C32 O31 Ni2 130.3(3) . . ?
C37 C32 O31 119.5(4) . . ?
C37 C32 C33 120.1(4) . . ?
O31 C32 C33 120.4(4) . . ?
C34 C33 C32 116.3(4) . . ?
C34 C33 C55 123.1(5) . . ?
C32 C33 C55 120.6(5) . . ?
C35 C34 C33 124.9(5) . . ?
C34 C35 C36 115.9(5) . . ?
C34 C35 C56 121.5(5) . . ?
C36 C35 C56 122.6(5) . . ?
C35 C36 C37 123.2(5) . . ?
C32 C37 C36 119.6(4) . . ?
C32 C37 C38 122.4(4) . . ?
C36 C37 C38 118.0(4) . . ?
N39 C38 C37 115.2(4) . . ?
C48 N39 C38 111.5(3) . . ?
C48 N39 C40 111.3(3) . . ?
C38 N39 C40 106.3(3) . . ?
C48 N39 Ni2 108.8(3) . . ?
C38 N39 Ni2 111.8(2) . . ?
C40 N39 Ni2 107.1(2) . . ?
C41 C40 N39 114.2(4) . . ?
C42 C41 C46 119.2(4) . . ?
C42 C41 C40 120.8(4) . . ?
C46 C41 C40 119.9(4) . . ?
C43 C42 C41 121.5(4) . . ?
C42 C43 C44 117.7(4) . . ?
C42 C43 C57 121.2(4) . . ?
C44 C43 C57 121.1(4) . . ?
C43 C44 C45 122.8(4) . . ?
C46 C45 C44 117.7(4) . . ?
C46 C45 C58 120.2(4) . . ?
C44 C45 C58 122.1(4) . . ?
O47 C46 C45 121.2(4) . . ?
O47 C46 C41 117.7(4) . . ?
C45 C46 C41 121.0(4) . . ?
C46 O47 Ni2 124.4(2) . . ?
N39 C48 C49 112.5(3) . . ?
N54 C49 C50 121.3(4) . . ?
N54 C49 C48 115.9(4) . . ?
C50 C49 C48 122.7(4) . . ?
C51 C50 C49 119.4(4) . . ?
C50 C51 C52 119.7(4) . . ?
C53 C52 C51 117.8(5) . . ?
N54 C53 C52 123.6(4) . . ?
C53 N54 C49 118.2(4) . . ?
C53 N54 Ni2 125.3(3) . . ?
C49 N54 Ni2 114.4(3) . . ?
N62 N61 Ni2 118.9(3) . . ?
N62 N61 Ni1 123.3(3) . . ?
Ni2 N61 Ni1 97.70(15) . . ?
N63 N62 N61 179.1(5) . . ?
N72 N71 Ni2 120.6(3) . . ?
N72 N71 Ni1 114.6(3) . . ?
Ni2 N71 Ni1 99.63(15) . . ?
N73 N72 N71 179.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        23.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.076


#===END