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

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

data_Enam_NiR12
_database_code_depnum_ccdc_archive 'CCDC 1405162'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
bis{(R)-N-phenylethyl-2-oxo-1-naphthaldiminato-κ²N,O}-nickel(II)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 N2 Ni O2'
_chemical_formula_sum            'C38 H32 N2 Ni O2'
_chemical_formula_weight         607.36

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'

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

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

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

_cell_length_a                   9.5282(16)
_cell_length_b                   15.355(3)
_cell_length_c                   20.655(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.146(7)
_cell_angle_gamma                90
_cell_volume                     3021.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    7779
_cell_measurement_theta_min      1.97
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    0.679
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      95(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28227
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_point_group_measured_fraction_full 0.918
_reflns_number_total             12217
_reflns_number_gt                9892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_max     0.750
_reflns_Friedel_fraction_full    0.829

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

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3394 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(10)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         12217
_refine_ls_number_parameters     779
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.17716(5) 0.24382(3) 0.11216(3) 0.00942(14) Uani 1 1 d . . . . .
Ni2 Ni 0.33807(6) 0.26330(4) 0.60633(3) 0.01632(16) Uani 1 1 d . . . . .
O1 O 0.1610(3) 0.2313(2) 0.20082(14) 0.0149(7) Uani 1 1 d . . . . .
O2 O 0.2176(3) 0.2568(2) 0.02513(13) 0.0121(7) Uani 1 1 d . . . . .
O3 O 0.3120(3) 0.2885(2) 0.52115(15) 0.0194(8) Uani 1 1 d . . . . .
O4 O 0.3652(3) 0.2368(2) 0.69172(15) 0.0174(7) Uani 1 1 d . . . . .
N1 N 0.1734(4) 0.1208(2) 0.09890(19) 0.0094(9) Uani 1 1 d . . . . .
N2 N 0.1562(4) 0.3668(2) 0.12356(18) 0.0093(8) Uani 1 1 d . . . . .
N3 N 0.2409(4) 0.3686(2) 0.63333(18) 0.0104(8) Uani 1 1 d . . . . .
N4 N 0.4309(4) 0.1547(3) 0.58043(18) 0.0127(9) Uani 1 1 d . . . . .
C1 C 0.1957(5) 0.1636(3) 0.2362(2) 0.0111(10) Uani 1 1 d . . . . .
C2 C 0.1909(5) 0.1737(3) 0.3053(2) 0.0164(11) Uani 1 1 d . . . . .
H2 H 0.1667 0.2285 0.3233 0.020 Uiso 1 1 calc R U . . .
C3 C 0.2206(5) 0.1058(3) 0.3453(2) 0.0186(11) Uani 1 1 d . . . . .
H3 H 0.2144 0.1140 0.3908 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2611(5) 0.0221(3) 0.3208(2) 0.0156(11) Uani 1 1 d . . . . .
C5 C 0.2929(5) -0.0482(3) 0.3630(2) 0.0197(12) Uani 1 1 d . . . . .
H5 H 0.2825 -0.0408 0.4084 0.024 Uiso 1 1 calc R U . . .
C6 C 0.3380(5) -0.1259(4) 0.3393(3) 0.0248(13) Uani 1 1 d . . . . .
H6 H 0.3615 -0.1720 0.3680 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3495(5) -0.1378(3) 0.2718(3) 0.0211(12) Uani 1 1 d . . . . .
H7 H 0.3815 -0.1920 0.2553 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3152(5) -0.0719(3) 0.2296(3) 0.0170(11) Uani 1 1 d . . . . .
H8 H 0.3225 -0.0815 0.1843 0.020 Uiso 1 1 calc R U . . .
C9 C 0.2687(5) 0.0104(3) 0.2527(2) 0.0129(10) Uani 1 1 d . . . . .
C10 C 0.2307(5) 0.0820(3) 0.2103(2) 0.0107(10) Uani 1 1 d . . . . .
C11 C 0.2040(4) 0.0642(3) 0.1435(2) 0.0096(10) Uani 1 1 d . . . . .
H11 H 0.2090 0.0050 0.1304 0.012 Uiso 1 1 calc R U . . .
C12 C 0.1244(5) 0.0862(3) 0.0340(2) 0.0122(10) Uani 1 1 d . . . . .
H12 H 0.1815 0.1155 -0.0003 0.015 Uiso 1 1 calc R U . . .
C13 C -0.0274(5) 0.1155(3) 0.0252(2) 0.0200(12) Uani 1 1 d . . . . .
H13A H -0.0625 0.0952 -0.0169 0.030 Uiso 1 1 calc R U . . .
H13B H -0.0321 0.1792 0.0268 0.030 Uiso 1 1 calc R U . . .
H13C H -0.0851 0.0909 0.0598 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1467(5) -0.0109(3) 0.0271(2) 0.0102(10) Uani 1 1 d . U . . .
C15 C 0.0470(5) -0.0724(3) 0.0468(2) 0.0145(11) Uani 1 1 d . . . . .
H15 H -0.0426 -0.0535 0.0611 0.017 Uiso 1 1 calc R U . . .
C16 C 0.0779(5) -0.1606(3) 0.0456(2) 0.0190(12) Uani 1 1 d . . . . .
H16 H 0.0090 -0.2016 0.0588 0.023 Uiso 1 1 calc R U . . .
C17 C 0.2088(5) -0.1898(3) 0.0254(2) 0.0210(12) Uani 1 1 d . . . . .
H17 H 0.2304 -0.2502 0.0259 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3078(5) -0.1295(3) 0.0042(2) 0.0181(11) Uani 1 1 d . . . . .
H18 H 0.3965 -0.1490 -0.0108 0.022 Uiso 1 1 calc R U . . .
C19 C 0.2777(5) -0.0409(3) 0.0049(2) 0.0143(11) Uani 1 1 d . . . . .
H19 H 0.3460 -0.0003 -0.0096 0.017 Uiso 1 1 calc R U . . .
C20 C 0.2700(4) 0.3257(3) -0.0037(2) 0.0101(10) Uani 1 1 d . . . . .
C21 C 0.3101(5) 0.3170(3) -0.0696(2) 0.0145(11) Uani 1 1 d . . . . .
H21 H 0.3015 0.2616 -0.0898 0.017 Uiso 1 1 calc R U . . .
C22 C 0.3604(5) 0.3849(3) -0.1048(2) 0.0159(11) Uani 1 1 d . . . . .
H22 H 0.3818 0.3769 -0.1493 0.019 Uiso 1 1 calc R U . . .
C23 C 0.3812(5) 0.4678(3) -0.0757(2) 0.0125(10) Uani 1 1 d . . . . .
C24 C 0.4387(5) 0.5388(3) -0.1115(2) 0.0145(11) Uani 1 1 d . . . . .
H24 H 0.4582 0.5319 -0.1563 0.017 Uiso 1 1 calc R U . . .
C25 C 0.4662(5) 0.6167(3) -0.0818(3) 0.0191(12) Uani 1 1 d . . . . .
H25 H 0.5044 0.6636 -0.1060 0.023 Uiso 1 1 calc R U . . .
C26 C 0.4378(5) 0.6272(3) -0.0158(2) 0.0167(11) Uani 1 1 d . . . . .
H26 H 0.4597 0.6809 0.0048 0.020 Uiso 1 1 calc R U . . .
C27 C 0.3784(5) 0.5607(3) 0.0199(2) 0.0126(10) Uani 1 1 d . . . . .
H27 H 0.3587 0.5695 0.0645 0.015 Uiso 1 1 calc R U . . .
C28 C 0.3464(4) 0.4794(3) -0.0092(2) 0.0104(10) Uani 1 1 d . . . . .
C29 C 0.2835(4) 0.4076(3) 0.0258(2) 0.0090(10) Uani 1 1 d . . . . .
C30 C 0.2108(5) 0.4242(3) 0.0856(2) 0.0104(10) Uani 1 1 d . U . . .
H30 H 0.2021 0.4834 0.0983 0.012 Uiso 1 1 calc R U . . .
C31 C 0.0620(5) 0.3982(3) 0.1776(2) 0.0121(10) Uani 1 1 d . . . . .
H31 H 0.0932 0.3680 0.2180 0.015 Uiso 1 1 calc R U . . .
C32 C -0.0871(5) 0.3680(3) 0.1636(3) 0.0214(12) Uani 1 1 d . . . . .
H32A H -0.1488 0.3860 0.1991 0.032 Uiso 1 1 calc R U . . .
H32B H -0.0886 0.3044 0.1598 0.032 Uiso 1 1 calc R U . . .
H32C H -0.1199 0.3940 0.1230 0.032 Uiso 1 1 calc R U . . .
C33 C 0.0763(5) 0.4962(3) 0.1899(2) 0.0131(10) Uani 1 1 d . . . . .
C34 C -0.0227(5) 0.5561(3) 0.1684(3) 0.0214(12) Uani 1 1 d . . . . .
H34 H -0.1057 0.5363 0.1475 0.026 Uiso 1 1 calc R U . . .
C35 C -0.0009(5) 0.6453(3) 0.1773(3) 0.0306(14) Uani 1 1 d . . . . .
H35 H -0.0685 0.6858 0.1620 0.037 Uiso 1 1 calc R U . . .
C36 C 0.1192(5) 0.6747(3) 0.2085(3) 0.0261(13) Uani 1 1 d . . . . .
H36 H 0.1338 0.7354 0.2146 0.031 Uiso 1 1 calc R U . . .
C37 C 0.2176(5) 0.6154(3) 0.2305(2) 0.0214(12) Uani 1 1 d . . . . .
H37 H 0.3001 0.6352 0.2518 0.026 Uiso 1 1 calc R U . . .
C38 C 0.1954(5) 0.5262(3) 0.2216(2) 0.0142(11) Uani 1 1 d . . . . .
H38 H 0.2627 0.4857 0.2373 0.017 Uiso 1 1 calc R U . . .
C39 C 0.2428(5) 0.3513(3) 0.4919(2) 0.0152(11) Uani 1 1 d . . . . .
C40 C 0.2447(5) 0.3504(3) 0.4227(3) 0.0233(12) Uani 1 1 d . . . . .
H40 H 0.2970 0.3069 0.4008 0.028 Uiso 1 1 calc R U . . .
C41 C 0.1729(5) 0.4110(3) 0.3879(3) 0.0220(12) Uani 1 1 d . . . . .
H41 H 0.1768 0.4094 0.3420 0.026 Uiso 1 1 calc R U . . .
C42 C 0.0918(5) 0.4768(3) 0.4190(2) 0.0174(11) Uani 1 1 d . . . . .
C43 C 0.0125(5) 0.5371(3) 0.3819(3) 0.0237(12) Uani 1 1 d . . . . .
H43 H 0.0144 0.5336 0.3360 0.028 Uiso 1 1 calc R U . . .
C44 C -0.0665(6) 0.6000(4) 0.4108(3) 0.0290(14) Uani 1 1 d . . . . .
H44 H -0.1191 0.6400 0.3855 0.035 Uiso 1 1 calc R U . . .
C45 C -0.0689(6) 0.6046(4) 0.4788(3) 0.0310(15) Uani 1 1 d . . . . .
H45 H -0.1249 0.6477 0.4992 0.037 Uiso 1 1 calc R U . . .
C46 C 0.0083(6) 0.5478(3) 0.5164(3) 0.0245(13) Uani 1 1 d . . . . .
H46 H 0.0065 0.5535 0.5621 0.029 Uiso 1 1 calc R U . . .
C47 C 0.0898(5) 0.4813(3) 0.4881(2) 0.0136(11) Uani 1 1 d . . . . .
C48 C 0.1692(5) 0.4177(3) 0.5249(2) 0.0134(11) Uani 1 1 d . . . . .
C49 C 0.1751(5) 0.4218(3) 0.5939(2) 0.0129(10) Uani 1 1 d . . . . .
H49 H 0.1256 0.4685 0.6135 0.016 Uiso 1 1 calc R U . . .
C50 C 0.2259(5) 0.3903(3) 0.7041(2) 0.0148(11) Uani 1 1 d . . . . .
H50 H 0.3051 0.3606 0.7270 0.018 Uiso 1 1 calc R U . . .
C51 C 0.0915(5) 0.3485(3) 0.7288(3) 0.0232(13) Uani 1 1 d . . . . .
H51A H 0.0878 0.3537 0.7761 0.035 Uiso 1 1 calc R U . . .
H51B H 0.0900 0.2869 0.7166 0.035 Uiso 1 1 calc R U . . .
H51C H 0.0103 0.3782 0.7097 0.035 Uiso 1 1 calc R U . . .
C52 C 0.2400(5) 0.4870(3) 0.7189(2) 0.0142(11) Uani 1 1 d . . . . .
C53 C 0.3667(5) 0.5292(3) 0.7030(2) 0.0179(11) Uani 1 1 d . . . . .
H53 H 0.4390 0.4974 0.6820 0.021 Uiso 1 1 calc R U . . .
C54 C 0.3874(5) 0.6164(3) 0.7176(3) 0.0220(12) Uani 1 1 d . . . . .
H54 H 0.4731 0.6438 0.7061 0.026 Uiso 1 1 calc R U . . .
C55 C 0.2850(5) 0.6634(3) 0.7486(3) 0.0260(13) Uani 1 1 d . . . . .
H55 H 0.2997 0.7231 0.7586 0.031 Uiso 1 1 calc R U . . .
C56 C 0.1596(5) 0.6229(4) 0.7650(3) 0.0306(15) Uani 1 1 d . . . . .
H56 H 0.0886 0.6551 0.7866 0.037 Uiso 1 1 calc R U . . .
C57 C 0.1371(5) 0.5352(4) 0.7501(3) 0.0249(13) Uani 1 1 d . . . . .
H57 H 0.0507 0.5084 0.7615 0.030 Uiso 1 1 calc R U . . .
C58 C 0.3881(5) 0.1635(3) 0.7202(2) 0.0145(11) Uani 1 1 d . . . . .
C59 C 0.3794(5) 0.1631(3) 0.7899(2) 0.0179(11) Uani 1 1 d . . . . .
H59 H 0.3570 0.2156 0.8119 0.021 Uiso 1 1 calc R U . . .
C60 C 0.4024(5) 0.0898(3) 0.8247(2) 0.0163(11) Uani 1 1 d . . . . .
H60 H 0.3944 0.0918 0.8705 0.020 Uiso 1 1 calc R U . . .
C61 C 0.4385(5) 0.0094(3) 0.7939(2) 0.0151(11) Uani 1 1 d . . . . .
C62 C 0.4667(5) -0.0665(3) 0.8311(3) 0.0178(12) Uani 1 1 d . . . . .
H62 H 0.4570 -0.0645 0.8769 0.021 Uiso 1 1 calc R U . . .
C63 C 0.5073(5) -0.1419(3) 0.8023(3) 0.0214(12) Uani 1 1 d . . . . .
H63 H 0.5283 -0.1918 0.8278 0.026 Uiso 1 1 calc R U . . .
C64 C 0.5180(5) -0.1456(3) 0.7342(3) 0.0220(12) Uani 1 1 d . . . . .
H64 H 0.5454 -0.1984 0.7139 0.026 Uiso 1 1 calc R U . . .
C65 C 0.4891(5) -0.0733(3) 0.6968(3) 0.0196(12) Uani 1 1 d . . . . .
H65 H 0.4947 -0.0777 0.6510 0.024 Uiso 1 1 calc R U . . .
C66 C 0.4514(5) 0.0072(3) 0.7251(2) 0.0129(10) Uani 1 1 d . . . . .
C67 C 0.4264(5) 0.0860(3) 0.6880(2) 0.0123(10) Uani 1 1 d . . . . .
C68 C 0.4541(5) 0.0896(3) 0.6201(2) 0.0150(11) Uani 1 1 d . . . . .
H68 H 0.4940 0.0388 0.6015 0.018 Uiso 1 1 calc R U . . .
C69 C 0.4797(5) 0.1440(3) 0.5115(2) 0.0158(11) Uani 1 1 d . . . . .
H69 H 0.4011 0.1634 0.4828 0.019 Uiso 1 1 calc R U . . .
C70 C 0.5174(6) 0.0497(3) 0.4916(3) 0.0222(12) Uani 1 1 d . . . . .
H70A H 0.5325 0.0473 0.4447 0.033 Uiso 1 1 calc R U . . .
H70B H 0.4403 0.0105 0.5033 0.033 Uiso 1 1 calc R U . . .
H70C H 0.6032 0.0316 0.5141 0.033 Uiso 1 1 calc R U . . .
C71 C 0.6039(5) 0.2036(3) 0.4983(3) 0.0188(12) Uani 1 1 d . . . . .
C72 C 0.7140(5) 0.2123(3) 0.5409(3) 0.0222(12) Uani 1 1 d . . . . .
H72 H 0.7125 0.1815 0.5808 0.027 Uiso 1 1 calc R U . . .
C73 C 0.8277(5) 0.2658(4) 0.5264(3) 0.0313(14) Uani 1 1 d . . . . .
H73 H 0.9014 0.2724 0.5571 0.038 Uiso 1 1 calc R U . . .
C74 C 0.8344(6) 0.3087(4) 0.4688(3) 0.0435(17) Uani 1 1 d . . . . .
H74 H 0.9124 0.3448 0.4591 0.052 Uiso 1 1 calc R U . . .
C75 C 0.7258(7) 0.2989(5) 0.4243(3) 0.057(2) Uani 1 1 d . . . . .
H75 H 0.7305 0.3275 0.3836 0.069 Uiso 1 1 calc R U . . .
C76 C 0.6097(5) 0.2473(5) 0.4393(3) 0.0414(16) Uani 1 1 d . . . . .
H76 H 0.5346 0.2419 0.4092 0.050 Uiso 1 1 calc R U . . .


_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 1.848(3) . ?
Ni1 O2 1.850(3) . ?
Ni1 N1 1.908(4) . ?
Ni1 N2 1.914(4) . ?
Ni2 O3 1.818(3) . ?
Ni2 O4 1.828(3) . ?
Ni2 N3 1.946(4) . ?
Ni2 N4 1.963(4) . ?
O1 C1 1.312(5) . ?
O2 C20 1.313(5) . ?
O3 C39 1.314(5) . ?
O4 C58 1.289(6) . ?
N1 C11 1.300(6) . ?
N1 C12 1.516(6) . ?
N2 C30 1.290(6) . ?
N2 C31 1.513(5) . ?
N3 C49 1.312(6) . ?
N3 C50 1.506(6) . ?
N4 C68 1.311(6) . ?
N4 C69 1.507(6) . ?
C1 C10 1.404(6) . ?
C1 C2 1.436(6) . ?
C2 C3 1.359(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(7) . ?
C3 H3 0.9500 . ?
C4 C9 1.418(7) . ?
C4 C5 1.420(7) . ?
C5 C6 1.361(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.451(6) . ?
C10 C11 1.429(6) . ?
C11 H11 0.9500 . ?
C12 C14 1.513(6) . ?
C12 C13 1.525(6) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.400(6) . ?
C14 C19 1.408(6) . ?
C15 C16 1.387(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C29 1.403(6) . ?
C20 C21 1.422(6) . ?
C21 C22 1.359(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.422(7) . ?
C22 H22 0.9500 . ?
C23 C28 1.426(6) . ?
C23 C24 1.427(6) . ?
C24 C25 1.369(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.418(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.449(6) . ?
C29 C30 1.440(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.522(6) . ?
C31 C33 1.531(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.387(7) . ?
C33 C34 1.389(7) . ?
C34 C35 1.398(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C48 1.415(6) . ?
C39 C40 1.428(7) . ?
C40 C41 1.359(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.425(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.419(7) . ?
C42 C47 1.428(7) . ?
C43 C44 1.362(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.405(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.411(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.449(6) . ?
C48 C49 1.426(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.521(7) . ?
C50 C52 1.522(6) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.389(7) . ?
C52 C53 1.410(7) . ?
C53 C54 1.386(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.373(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.397(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C67 1.411(6) . ?
C58 C59 1.442(7) . ?
C59 C60 1.353(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.432(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.420(7) . ?
C61 C66 1.427(6) . ?
C62 C63 1.358(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.413(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.414(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.453(7) . ?
C67 C68 1.427(6) . ?
C68 H68 0.9500 . ?
C69 C71 1.522(7) . ?
C69 C70 1.547(7) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.374(7) . ?
C71 C76 1.393(7) . ?
C72 C73 1.392(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.362(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.390(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.396(8) . ?
C75 H75 0.9500 . ?
C76 H76 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
O1 Ni1 O2 172.73(13) . . ?
O1 Ni1 N1 92.16(15) . . ?
O2 Ni1 N1 88.35(15) . . ?
O1 Ni1 N2 88.39(15) . . ?
O2 Ni1 N2 92.01(15) . . ?
N1 Ni1 N2 172.85(15) . . ?
O3 Ni2 O4 179.39(16) . . ?
O3 Ni2 N3 92.08(15) . . ?
O4 Ni2 N3 88.52(15) . . ?
O3 Ni2 N4 88.74(15) . . ?
O4 Ni2 N4 90.66(15) . . ?
N3 Ni2 N4 178.02(16) . . ?
C1 O1 Ni1 127.8(3) . . ?
C20 O2 Ni1 127.4(3) . . ?
C39 O3 Ni2 132.0(3) . . ?
C58 O4 Ni2 131.1(3) . . ?
C11 N1 C12 117.4(4) . . ?
C11 N1 Ni1 123.8(3) . . ?
C12 N1 Ni1 118.7(3) . . ?
C30 N2 C31 118.2(4) . . ?
C30 N2 Ni1 123.8(3) . . ?
C31 N2 Ni1 117.9(3) . . ?
C49 N3 C50 114.8(4) . . ?
C49 N3 Ni2 124.5(3) . . ?
C50 N3 Ni2 120.6(3) . . ?
C68 N4 C69 117.1(4) . . ?
C68 N4 Ni2 123.5(3) . . ?
C69 N4 Ni2 119.4(3) . . ?
O1 C1 C10 123.7(4) . . ?
O1 C1 C2 117.4(4) . . ?
C10 C1 C2 118.8(4) . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 121.9(5) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C9 C4 C5 120.1(5) . . ?
C9 C4 C3 118.5(4) . . ?
C5 C4 C3 121.4(4) . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.7(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.9(5) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 121.0(5) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 117.5(4) . . ?
C4 C9 C10 119.3(4) . . ?
C8 C9 C10 123.2(4) . . ?
C1 C10 C11 119.8(4) . . ?
C1 C10 C9 120.4(4) . . ?
C11 C10 C9 118.8(4) . . ?
N1 C11 C10 126.6(4) . . ?
N1 C11 H11 116.7 . . ?
C10 C11 H11 116.7 . . ?
C14 C12 N1 112.7(4) . . ?
C14 C12 C13 114.4(4) . . ?
N1 C12 C13 107.0(4) . . ?
C14 C12 H12 107.5 . . ?
N1 C12 H12 107.5 . . ?
C13 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 118.5(4) . . ?
C15 C14 C12 122.8(4) . . ?
C19 C14 C12 118.5(4) . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.7(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
O2 C20 C29 124.0(4) . . ?
O2 C20 C21 117.5(4) . . ?
C29 C20 C21 118.4(4) . . ?
C22 C21 C20 122.4(4) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C28 119.1(4) . . ?
C22 C23 C24 121.2(4) . . ?
C28 C23 C24 119.6(4) . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.9(5) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C23 117.9(4) . . ?
C27 C28 C29 123.2(4) . . ?
C23 C28 C29 118.9(4) . . ?
C20 C29 C30 119.2(4) . . ?
C20 C29 C28 120.2(4) . . ?
C30 C29 C28 119.5(4) . . ?
N2 C30 C29 126.6(4) . . ?
N2 C30 H30 116.7 . . ?
C29 C30 H30 116.7 . . ?
N2 C31 C32 108.5(4) . . ?
N2 C31 C33 112.5(4) . . ?
C32 C31 C33 114.5(4) . . ?
N2 C31 H31 107.0 . . ?
C32 C31 H31 107.0 . . ?
C33 C31 H31 107.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 119.0(4) . . ?
C38 C33 C31 118.5(4) . . ?
C34 C33 C31 122.5(4) . . ?
C33 C34 C35 120.4(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 120.7(5) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
O3 C39 C48 123.8(4) . . ?
O3 C39 C40 116.5(4) . . ?
C48 C39 C40 119.8(4) . . ?
C41 C40 C39 121.0(5) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 121.3(5) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C43 C42 C41 120.6(5) . . ?
C43 C42 C47 119.9(4) . . ?
C41 C42 C47 119.5(4) . . ?
C44 C43 C42 121.3(5) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 118.9(5) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 121.3(5) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 121.3(5) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C42 117.2(4) . . ?
C46 C47 C48 123.8(4) . . ?
C42 C47 C48 118.9(4) . . ?
C39 C48 C49 119.7(4) . . ?
C39 C48 C47 119.4(4) . . ?
C49 C48 C47 121.0(4) . . ?
N3 C49 C48 127.6(4) . . ?
N3 C49 H49 116.2 . . ?
C48 C49 H49 116.2 . . ?
N3 C50 C51 108.3(4) . . ?
N3 C50 C52 113.7(4) . . ?
C51 C50 C52 114.7(4) . . ?
N3 C50 H50 106.5 . . ?
C51 C50 H50 106.5 . . ?
C52 C50 H50 106.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 118.0(4) . . ?
C57 C52 C50 123.5(4) . . ?
C53 C52 C50 118.5(4) . . ?
C54 C53 C52 121.0(5) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 119.4(5) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C55 C56 C57 120.6(5) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C52 C57 C56 120.5(5) . . ?
C52 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
O4 C58 C67 124.4(4) . . ?
O4 C58 C59 116.6(4) . . ?
C67 C58 C59 118.9(4) . . ?
C60 C59 C58 121.6(5) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C59 C60 C61 121.4(5) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 H60 119.3 . . ?
C62 C61 C66 120.2(4) . . ?
C62 C61 C60 120.9(5) . . ?
C66 C61 C60 118.9(4) . . ?
C63 C62 C61 121.1(5) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 119.5(5) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
C65 C64 C63 120.7(5) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 121.5(5) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C61 117.1(4) . . ?
C65 C66 C67 123.4(4) . . ?
C61 C66 C67 119.5(4) . . ?
C58 C67 C68 118.6(4) . . ?
C58 C67 C66 119.7(4) . . ?
C68 C67 C66 121.4(4) . . ?
N4 C68 C67 127.8(4) . . ?
N4 C68 H68 116.1 . . ?
C67 C68 H68 116.1 . . ?
N4 C69 C71 110.2(4) . . ?
N4 C69 C70 115.2(4) . . ?
C71 C69 C70 109.5(4) . . ?
N4 C69 H69 107.2 . . ?
C71 C69 H69 107.2 . . ?
C70 C69 H69 107.2 . . ?
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 . . ?
C72 C71 C76 118.8(5) . . ?
C72 C71 C69 122.5(5) . . ?
C76 C71 C69 118.7(5) . . ?
C71 C72 C73 120.9(5) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C74 C73 C72 120.7(5) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C73 C74 C75 119.3(6) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C74 C75 C76 120.2(6) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 120.0(5) . . ?
C71 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni1 O1 C1 23.9(4) . . . . ?
N2 Ni1 O1 C1 -163.3(4) . . . . ?
N1 Ni1 O2 C20 -162.4(3) . . . . ?
N2 Ni1 O2 C20 24.8(3) . . . . ?
N3 Ni2 O3 C39 -4.8(4) . . . . ?
N4 Ni2 O3 C39 173.4(4) . . . . ?
N3 Ni2 O4 C58 156.9(4) . . . . ?
N4 Ni2 O4 C58 -21.3(4) . . . . ?
Ni1 O1 C1 C10 -11.1(6) . . . . ?
Ni1 O1 C1 C2 171.8(3) . . . . ?
O1 C1 C2 C3 177.7(4) . . . . ?
C10 C1 C2 C3 0.5(7) . . . . ?
C1 C2 C3 C4 1.5(7) . . . . ?
C2 C3 C4 C9 -0.6(7) . . . . ?
C2 C3 C4 C5 179.5(5) . . . . ?
C9 C4 C5 C6 3.5(7) . . . . ?
C3 C4 C5 C6 -176.6(5) . . . . ?
C4 C5 C6 C7 -1.8(8) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
C5 C4 C9 C8 -2.9(6) . . . . ?
C3 C4 C9 C8 177.2(4) . . . . ?
C5 C4 C9 C10 177.7(4) . . . . ?
C3 C4 C9 C10 -2.2(6) . . . . ?
C7 C8 C9 C4 0.8(7) . . . . ?
C7 C8 C9 C10 -179.8(4) . . . . ?
O1 C1 C10 C11 -12.0(7) . . . . ?
C2 C1 C10 C11 165.0(4) . . . . ?
O1 C1 C10 C9 179.7(4) . . . . ?
C2 C1 C10 C9 -3.3(6) . . . . ?
C4 C9 C10 C1 4.2(6) . . . . ?
C8 C9 C10 C1 -175.2(4) . . . . ?
C4 C9 C10 C11 -164.3(4) . . . . ?
C8 C9 C10 C11 16.4(6) . . . . ?
C12 N1 C11 C10 -169.6(4) . . . . ?
Ni1 N1 C11 C10 6.9(7) . . . . ?
C1 C10 C11 N1 13.9(7) . . . . ?
C9 C10 C11 N1 -177.6(4) . . . . ?
C11 N1 C12 C14 -11.6(5) . . . . ?
Ni1 N1 C12 C14 171.7(3) . . . . ?
C11 N1 C12 C13 114.9(4) . . . . ?
Ni1 N1 C12 C13 -61.7(4) . . . . ?
N1 C12 C14 C15 88.4(5) . . . . ?
C13 C12 C14 C15 -34.1(6) . . . . ?
N1 C12 C14 C19 -86.2(5) . . . . ?
C13 C12 C14 C19 151.3(4) . . . . ?
C19 C14 C15 C16 1.2(7) . . . . ?
C12 C14 C15 C16 -173.4(4) . . . . ?
C14 C15 C16 C17 0.6(8) . . . . ?
C15 C16 C17 C18 -2.0(8) . . . . ?
C16 C17 C18 C19 1.7(8) . . . . ?
C17 C18 C19 C14 0.0(7) . . . . ?
C15 C14 C19 C18 -1.5(7) . . . . ?
C12 C14 C19 C18 173.3(4) . . . . ?
Ni1 O2 C20 C29 -10.9(6) . . . . ?
Ni1 O2 C20 C21 171.7(3) . . . . ?
O2 C20 C21 C22 177.4(4) . . . . ?
C29 C20 C21 C22 -0.2(7) . . . . ?
C20 C21 C22 C23 2.9(7) . . . . ?
C21 C22 C23 C28 -1.1(7) . . . . ?
C21 C22 C23 C24 177.6(4) . . . . ?
C22 C23 C24 C25 -176.0(4) . . . . ?
C28 C23 C24 C25 2.7(7) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C24 C25 C26 C27 -1.9(7) . . . . ?
C25 C26 C27 C28 0.9(7) . . . . ?
C26 C27 C28 C23 1.8(6) . . . . ?
C26 C27 C28 C29 -179.7(4) . . . . ?
C22 C23 C28 C27 175.2(4) . . . . ?
C24 C23 C28 C27 -3.6(6) . . . . ?
C22 C23 C28 C29 -3.4(6) . . . . ?
C24 C23 C28 C29 177.9(4) . . . . ?
O2 C20 C29 C30 -13.7(7) . . . . ?
C21 C20 C29 C30 163.7(4) . . . . ?
O2 C20 C29 C28 178.3(4) . . . . ?
C21 C20 C29 C28 -4.3(6) . . . . ?
C27 C28 C29 C20 -172.4(4) . . . . ?
C23 C28 C29 C20 6.1(6) . . . . ?
C27 C28 C29 C30 19.7(7) . . . . ?
C23 C28 C29 C30 -161.8(4) . . . . ?
C31 N2 C30 C29 -169.2(4) . . . . ?
Ni1 N2 C30 C29 6.5(7) . . . . ?
C20 C29 C30 N2 15.7(7) . . . . ?
C28 C29 C30 N2 -176.2(4) . . . . ?
C30 N2 C31 C32 112.6(5) . . . . ?
Ni1 N2 C31 C32 -63.4(4) . . . . ?
C30 N2 C31 C33 -15.1(6) . . . . ?
Ni1 N2 C31 C33 168.9(3) . . . . ?
N2 C31 C33 C38 -74.6(5) . . . . ?
C32 C31 C33 C38 160.8(4) . . . . ?
N2 C31 C33 C34 102.8(5) . . . . ?
C32 C31 C33 C34 -21.7(7) . . . . ?
C38 C33 C34 C35 1.4(8) . . . . ?
C31 C33 C34 C35 -176.1(5) . . . . ?
C33 C34 C35 C36 -0.8(9) . . . . ?
C34 C35 C36 C37 0.2(9) . . . . ?
C35 C36 C37 C38 -0.2(8) . . . . ?
C34 C33 C38 C37 -1.4(7) . . . . ?
C31 C33 C38 C37 176.1(4) . . . . ?
C36 C37 C38 C33 0.8(7) . . . . ?
Ni2 O3 C39 C48 0.5(7) . . . . ?
Ni2 O3 C39 C40 -179.8(3) . . . . ?
O3 C39 C40 C41 178.0(5) . . . . ?
C48 C39 C40 C41 -2.2(7) . . . . ?
C39 C40 C41 C42 -0.8(8) . . . . ?
C40 C41 C42 C43 -177.2(5) . . . . ?
C40 C41 C42 C47 2.3(7) . . . . ?
C41 C42 C43 C44 179.5(5) . . . . ?
C47 C42 C43 C44 0.0(8) . . . . ?
C42 C43 C44 C45 -0.1(8) . . . . ?
C43 C44 C45 C46 0.9(9) . . . . ?
C44 C45 C46 C47 -1.7(9) . . . . ?
C45 C46 C47 C42 1.6(8) . . . . ?
C45 C46 C47 C48 -177.8(5) . . . . ?
C43 C42 C47 C46 -0.7(7) . . . . ?
C41 C42 C47 C46 179.8(5) . . . . ?
C43 C42 C47 C48 178.6(4) . . . . ?
C41 C42 C47 C48 -0.8(7) . . . . ?
O3 C39 C48 C49 3.9(7) . . . . ?
C40 C39 C48 C49 -175.8(4) . . . . ?
O3 C39 C48 C47 -176.7(4) . . . . ?
C40 C39 C48 C47 3.6(7) . . . . ?
C46 C47 C48 C39 177.2(5) . . . . ?
C42 C47 C48 C39 -2.1(7) . . . . ?
C46 C47 C48 C49 -3.3(7) . . . . ?
C42 C47 C48 C49 177.4(4) . . . . ?
C50 N3 C49 C48 -179.5(4) . . . . ?
Ni2 N3 C49 C48 -4.8(6) . . . . ?
C39 C48 C49 N3 -1.4(7) . . . . ?
C47 C48 C49 N3 179.1(4) . . . . ?
C49 N3 C50 C51 85.9(5) . . . . ?
Ni2 N3 C50 C51 -89.1(4) . . . . ?
C49 N3 C50 C52 -42.9(5) . . . . ?
Ni2 N3 C50 C52 142.1(3) . . . . ?
N3 C50 C52 C57 123.0(5) . . . . ?
C51 C50 C52 C57 -2.5(7) . . . . ?
N3 C50 C52 C53 -60.2(6) . . . . ?
C51 C50 C52 C53 174.3(4) . . . . ?
C57 C52 C53 C54 -0.6(8) . . . . ?
C50 C52 C53 C54 -177.5(5) . . . . ?
C52 C53 C54 C55 0.7(8) . . . . ?
C53 C54 C55 C56 -0.2(8) . . . . ?
C54 C55 C56 C57 -0.3(9) . . . . ?
C53 C52 C57 C56 0.1(8) . . . . ?
C50 C52 C57 C56 176.9(5) . . . . ?
C55 C56 C57 C52 0.3(9) . . . . ?
Ni2 O4 C58 C67 13.9(7) . . . . ?
Ni2 O4 C58 C59 -169.0(3) . . . . ?
O4 C58 C59 C60 -179.6(4) . . . . ?
C67 C58 C59 C60 -2.3(7) . . . . ?
C58 C59 C60 C61 0.9(7) . . . . ?
C59 C60 C61 C62 178.0(4) . . . . ?
C59 C60 C61 C66 0.6(7) . . . . ?
C66 C61 C62 C63 0.5(7) . . . . ?
C60 C61 C62 C63 -176.9(4) . . . . ?
C61 C62 C63 C64 -1.7(7) . . . . ?
C62 C63 C64 C65 0.7(7) . . . . ?
C63 C64 C65 C66 1.6(7) . . . . ?
C64 C65 C66 C61 -2.7(7) . . . . ?
C64 C65 C66 C67 177.0(5) . . . . ?
C62 C61 C66 C65 1.7(7) . . . . ?
C60 C61 C66 C65 179.1(4) . . . . ?
C62 C61 C66 C67 -178.1(4) . . . . ?
C60 C61 C66 C67 -0.6(7) . . . . ?
O4 C58 C67 C68 5.8(7) . . . . ?
C59 C58 C67 C68 -171.3(4) . . . . ?
O4 C58 C67 C66 179.2(4) . . . . ?
C59 C58 C67 C66 2.1(6) . . . . ?
C65 C66 C67 C58 179.5(4) . . . . ?
C61 C66 C67 C58 -0.7(7) . . . . ?
C65 C66 C67 C68 -7.2(7) . . . . ?
C61 C66 C67 C68 172.5(4) . . . . ?
C69 N4 C68 C67 175.6(4) . . . . ?
Ni2 N4 C68 C67 -4.1(7) . . . . ?
C58 C67 C68 N4 -9.9(7) . . . . ?
C66 C67 C68 N4 176.8(4) . . . . ?
C68 N4 C69 C71 -109.8(5) . . . . ?
Ni2 N4 C69 C71 69.9(4) . . . . ?
C68 N4 C69 C70 14.7(6) . . . . ?
Ni2 N4 C69 C70 -165.6(3) . . . . ?
N4 C69 C71 C72 44.5(6) . . . . ?
C70 C69 C71 C72 -83.2(6) . . . . ?
N4 C69 C71 C76 -138.9(5) . . . . ?
C70 C69 C71 C76 93.3(6) . . . . ?
C76 C71 C72 C73 1.8(8) . . . . ?
C69 C71 C72 C73 178.3(5) . . . . ?
C71 C72 C73 C74 -1.9(9) . . . . ?
C72 C73 C74 C75 0.3(10) . . . . ?
C73 C74 C75 C76 1.4(11) . . . . ?
C72 C71 C76 C75 -0.1(9) . . . . ?
C69 C71 C76 C75 -176.8(6) . . . . ?
C74 C75 C76 C71 -1.5(11) . . . . ?

_refine_diff_density_max         0.688
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.077

_shelxl_version_number           2014-3


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

data_nir33a_1messung
_database_code_depnum_ccdc_archive 'CCDC 1405163'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
bis{(S)-N-phenylethyl-2-oxo-1-naphthaldiminato-κ²N,O}nickel(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 N2 Ni O2'
_chemical_formula_sum            'C38 H32 N2 Ni O2'
_chemical_formula_weight         607.36

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'

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

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

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

_cell_length_a                   9.5328(9)
_cell_length_b                   15.2970(16)
_cell_length_c                   20.560(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.192(6)
_cell_angle_gamma                90
_cell_volume                     2998.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.13

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.685
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_process_details   
; 
Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., 
Madison, Wisconsin, USA. 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25081
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.659
_diffrn_reflns_theta_max         25.225
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             10664
_reflns_number_gt                9694
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.970

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

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4159 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         10664
_refine_ls_number_parameters     779
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.17748(5) 0.00477(3) 0.11213(2) 0.01181(14) Uani 1 1 d . . . . .
N1 N 0.1561(4) -0.1184(3) 0.12348(17) 0.0127(8) Uani 1 1 d . . . . .
C1 C 0.2709(4) -0.0771(3) -0.0033(2) 0.0113(9) Uani 1 1 d . . . . .
Ni2 Ni 0.66164(6) 0.48536(4) 0.39377(3) 0.01596(15) Uani 1 1 d . . . . .
N2 N 0.1738(4) 0.1278(2) 0.09887(17) 0.0115(8) Uani 1 1 d . . . . .
C2 C 0.2831(4) -0.1593(3) 0.0260(2) 0.0118(9) Uani 1 1 d . . . . .
O1 O 0.2180(3) -0.0083(2) 0.02523(13) 0.0147(6) Uani 1 1 d . . . . .
O2 O 0.1605(3) 0.0174(2) 0.20051(14) 0.0153(7) Uani 1 1 d . . . . .
O3 O 0.6873(3) 0.4600(2) 0.47934(15) 0.0203(8) Uani 1 1 d . . . . .
N3 N 0.7586(4) 0.3802(3) 0.36702(17) 0.0130(8) Uani 1 1 d . . . . .
C3 C 0.3465(4) -0.2309(3) -0.0093(2) 0.0125(9) Uani 1 1 d . . . . .
O4 O 0.6341(3) 0.5115(2) 0.30818(14) 0.0196(7) Uani 1 1 d . . . . .
N4 N 0.5687(4) 0.5937(3) 0.41944(17) 0.0145(8) Uani 1 1 d . . . . .
C4 C 0.3780(4) -0.3126(3) 0.0197(2) 0.0134(9) Uani 1 1 d . . . . .
H4 H 0.3576 -0.3217 0.0643 0.016 Uiso 1 1 calc R U . . .
C14 C 0.0761(5) -0.2474(3) 0.1898(2) 0.0142(9) Uani 1 1 d . . . . .
C9 C 0.3605(5) -0.1362(3) -0.1048(2) 0.0159(10) Uani 1 1 d . . . . .
H9 H 0.3819 -0.1281 -0.1495 0.019 Uiso 1 1 calc R U . . .
C5 C 0.4376(4) -0.3788(3) -0.0158(2) 0.0174(10) Uani 1 1 d . . . . .
H5 H 0.4598 -0.4326 0.0049 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2107(5) -0.1754(3) 0.0855(2) 0.0130(10) Uani 1 1 d . . . . .
H11 H 0.2021 -0.2348 0.0984 0.016 Uiso 1 1 calc R U . . .
C16 C 0.2169(5) -0.3665(3) 0.2308(2) 0.0236(11) Uani 1 1 d . . . . .
H16 H 0.2990 -0.3865 0.2525 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3818(4) -0.2196(3) -0.0759(2) 0.0145(9) Uani 1 1 d . . . . .
C6 C 0.4660(5) -0.3681(3) -0.0820(2) 0.0207(11) Uani 1 1 d . . . . .
H6 H 0.5043 -0.4151 -0.1064 0.025 Uiso 1 1 calc R U . . .
C13 C -0.0872(5) -0.1188(3) 0.1634(2) 0.0226(11) Uani 1 1 d . . . . .
H13A H -0.0890 -0.0548 0.1616 0.034 Uiso 1 1 calc R U . . .
H13B H -0.1499 -0.1391 0.1979 0.034 Uiso 1 1 calc R U . . .
H13C H -0.1185 -0.1426 0.1216 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4386(5) -0.2898(3) -0.1114(2) 0.0171(10) Uani 1 1 d . . . . .
H7 H 0.4582 -0.2826 -0.1563 0.020 Uiso 1 1 calc R U . . .
C12 C 0.0619(5) -0.1497(3) 0.1776(2) 0.0151(10) Uani 1 1 d . . . . .
H12 H 0.0932 -0.1194 0.2183 0.018 Uiso 1 1 calc R U . . .
C10 C 0.3103(4) -0.0679(3) -0.0699(2) 0.0161(10) Uani 1 1 d . . . . .
H10 H 0.3011 -0.0125 -0.0903 0.019 Uiso 1 1 calc R U . . .
C15 C 0.1957(5) -0.2777(3) 0.2220(2) 0.0175(10) Uani 1 1 d . . . . .
H15 H 0.2630 -0.2371 0.2379 0.021 Uiso 1 1 calc R U . . .
C19 C -0.0221(5) -0.3076(3) 0.1686(3) 0.0253(11) Uani 1 1 d . . . . .
H19 H -0.1051 -0.2877 0.1477 0.030 Uiso 1 1 calc R U . . .
C18 C -0.0013(5) -0.3962(4) 0.1774(3) 0.0337(14) Uani 1 1 d . . . . .
H18 H -0.0696 -0.4366 0.1622 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1189(5) -0.4262(4) 0.2082(3) 0.0290(12) Uani 1 1 d . . . . .
H17 H 0.1339 -0.4872 0.2138 0.035 Uiso 1 1 calc R U . . .
C25 C 0.3375(5) 0.3743(4) 0.3393(3) 0.0274(12) Uani 1 1 d . . . . .
H25 H 0.3596 0.4209 0.3681 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2601(5) 0.2256(3) 0.3212(2) 0.0176(10) Uani 1 1 d . . . . .
C28 C 0.2204(5) 0.1423(3) 0.3452(2) 0.0197(10) Uani 1 1 d . . . . .
H28 H 0.2147 0.1338 0.3909 0.024 Uiso 1 1 calc R U . . .
C31 C 0.1243(4) 0.1625(3) 0.0337(2) 0.0133(9) Uani 1 1 d . . . . .
H31 H 0.1812 0.1329 -0.0007 0.016 Uiso 1 1 calc R U . . .
C29 C 0.1905(5) 0.0749(3) 0.3054(2) 0.0186(10) Uani 1 1 d . . . . .
H29 H 0.1657 0.0198 0.3234 0.022 Uiso 1 1 calc R U . . .
C32 C -0.0268(5) 0.1328(3) 0.0250(2) 0.0203(11) Uani 1 1 d . . . . .
H32A H -0.0845 0.1575 0.0598 0.031 Uiso 1 1 calc R U . . .
H32B H -0.0311 0.0689 0.0268 0.031 Uiso 1 1 calc R U . . .
H32C H -0.0621 0.1530 -0.0172 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2938(5) 0.2966(4) 0.3632(2) 0.0236(11) Uani 1 1 d . . . . .
H26 H 0.2855 0.2893 0.4089 0.028 Uiso 1 1 calc R U . . .
C41 C 0.9098(5) 0.2671(3) 0.5118(2) 0.0159(10) Uani 1 1 d . . . . .
C33 C 0.1467(5) 0.2592(3) 0.0264(2) 0.0132(10) Uani 1 1 d . . . . .
C20 C 0.1958(4) 0.0854(3) 0.2360(2) 0.0133(9) Uani 1 1 d . . . . .
C44 C 1.0670(5) 0.1488(4) 0.5893(3) 0.0303(13) Uani 1 1 d . . . . .
H44 H 1.1200 0.1091 0.6149 0.036 Uiso 1 1 calc R U . . .
C39 C 0.7577(5) 0.3980(3) 0.5077(2) 0.0159(10) Uani 1 1 d . . . . .
C22 C 0.2687(4) 0.2386(3) 0.2527(2) 0.0143(9) Uani 1 1 d . . . . .
C45 C 0.9876(5) 0.2119(3) 0.6179(2) 0.0240(11) Uani 1 1 d . . . . .
H45 H 0.9861 0.2156 0.6640 0.029 Uiso 1 1 calc R U . . .
C38 C 0.0479(5) 0.3207(3) 0.0464(2) 0.0160(10) Uani 1 1 d . . . . .
H38 H -0.0416 0.3016 0.0608 0.019 Uiso 1 1 calc R U . . .
C23 C 0.3154(5) 0.3205(3) 0.2296(2) 0.0188(10) Uani 1 1 d . . . . .
H23 H 0.3227 0.3300 0.1841 0.023 Uiso 1 1 calc R U . . .
C30 C 0.2043(4) 0.1845(3) 0.1434(2) 0.0116(9) Uani 1 1 d . . . . .
H30 H 0.2097 0.2438 0.1300 0.014 Uiso 1 1 calc R U . . .
C46 C 0.9075(5) 0.2717(3) 0.5812(2) 0.0178(10) Uani 1 1 d . . . . .
C37 C 0.0782(5) 0.4096(3) 0.0455(2) 0.0214(11) Uani 1 1 d . . . . .
H37 H 0.0099 0.4509 0.0590 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3501(5) 0.3860(3) 0.2715(3) 0.0248(11) Uani 1 1 d . . . . .
H24 H 0.3833 0.4401 0.2549 0.030 Uiso 1 1 calc R U . . .
C36 C 0.2095(5) 0.4375(3) 0.0246(2) 0.0210(11) Uani 1 1 d . . . . .
H36 H 0.2312 0.4981 0.0247 0.025 Uiso 1 1 calc R U . . .
C35 C 0.3084(5) 0.3782(3) 0.0038(2) 0.0208(11) Uani 1 1 d . . . . .
H35 H 0.3971 0.3979 -0.0111 0.025 Uiso 1 1 calc R U . . .
C34 C 0.2776(5) 0.2890(3) 0.0049(2) 0.0152(10) Uani 1 1 d . . . . .
H34 H 0.3461 0.2481 -0.0092 0.018 Uiso 1 1 calc R U . . .
C43 C 1.0692(6) 0.1437(4) 0.5210(3) 0.0317(13) Uani 1 1 d . . . . .
H43 H 1.1251 0.1005 0.5004 0.038 Uiso 1 1 calc R U . . .
C40 C 0.8302(5) 0.3312(3) 0.4750(2) 0.0146(10) Uani 1 1 d . . . . .
C21 C 0.2305(5) 0.1671(3) 0.2104(2) 0.0136(9) Uani 1 1 d . . . . .
C42 C 0.9908(5) 0.2010(3) 0.4836(2) 0.0238(11) Uani 1 1 d . . . . .
H42 H 0.9918 0.1952 0.4376 0.029 Uiso 1 1 calc R U . . .
C48 C 0.7548(5) 0.3988(3) 0.5772(2) 0.0215(11) Uani 1 1 d . . . . .
H48 H 0.7021 0.4422 0.5994 0.026 Uiso 1 1 calc R U . . .
C47 C 0.8273(5) 0.3376(3) 0.6117(2) 0.0214(11) Uani 1 1 d . . . . .
H47 H 0.8239 0.3393 0.6579 0.026 Uiso 1 1 calc R U . . .
C60 C 0.5491(4) 0.7414(3) 0.2752(2) 0.0154(10) Uani 1 1 d . . . . .
C55 C 0.7155(5) 0.0852(3) 0.2516(3) 0.0273(12) Uani 1 1 d . . . . .
H55 H 0.7013 0.0252 0.2419 0.033 Uiso 1 1 calc R U . . .
C61 C 0.5105(5) 0.8212(3) 0.3036(2) 0.0218(11) Uani 1 1 d . . . . .
H61 H 0.5035 0.8253 0.3496 0.026 Uiso 1 1 calc R U . . .
C54 C 0.8402(5) 0.1260(4) 0.2351(3) 0.0324(13) Uani 1 1 d . . . . .
H54 H 0.9113 0.0938 0.2135 0.039 Uiso 1 1 calc R U . . .
C62 C 0.4825(5) 0.8939(3) 0.2660(3) 0.0258(12) Uani 1 1 d . . . . .
H62 H 0.4561 0.9471 0.2864 0.031 Uiso 1 1 calc R U . . .
C53 C 0.8623(5) 0.2135(3) 0.2499(3) 0.0253(12) Uani 1 1 d . . . . .
H53 H 0.9485 0.2405 0.2385 0.030 Uiso 1 1 calc R U . . .
C63 C 0.4927(5) 0.8901(3) 0.1977(3) 0.0240(11) Uani 1 1 d . . . . .
H63 H 0.4714 0.9402 0.1721 0.029 Uiso 1 1 calc R U . . .
C52 C 0.7596(5) 0.2620(3) 0.2813(2) 0.0158(10) Uani 1 1 d . . . . .
C64 C 0.5328(5) 0.8151(3) 0.1689(2) 0.0210(11) Uani 1 1 d . . . . .
H64 H 0.5419 0.8133 0.1229 0.025 Uiso 1 1 calc R U . . .
C51 C 0.9079(5) 0.4006(3) 0.2711(2) 0.0252(12) Uani 1 1 d . . . . .
H51A H 0.9891 0.3699 0.2895 0.038 Uiso 1 1 calc R U . . .
H51B H 0.9104 0.4621 0.2845 0.038 Uiso 1 1 calc R U . . .
H51C H 0.9109 0.3970 0.2235 0.038 Uiso 1 1 calc R U . . .
C65 C 0.5618(4) 0.7388(3) 0.2058(2) 0.0166(10) Uani 1 1 d . . . . .
C66 C 0.5981(5) 0.6590(3) 0.1754(2) 0.0176(10) Uani 1 1 d . . . . .
H66 H 0.6072 0.6571 0.1294 0.021 Uiso 1 1 calc R U . . .
C49 C 0.8240(4) 0.3267(3) 0.4059(2) 0.0144(10) Uani 1 1 d . . . . .
H49 H 0.8727 0.2796 0.3861 0.017 Uiso 1 1 calc R U . . .
C67 C 0.6202(5) 0.5852(3) 0.2103(2) 0.0192(10) Uani 1 1 d . . . . .
H67 H 0.6416 0.5324 0.1882 0.023 Uiso 1 1 calc R U . . .
C50 C 0.7737(5) 0.3584(3) 0.2956(2) 0.0171(10) Uani 1 1 d . . . . .
H50 H 0.6944 0.3881 0.2725 0.020 Uiso 1 1 calc R U . . .
C69 C 0.5203(5) 0.6050(3) 0.4883(2) 0.0159(10) Uani 1 1 d . . . . .
H69 H 0.5989 0.5855 0.5172 0.019 Uiso 1 1 calc R U . . .
C68 C 0.5453(4) 0.6586(3) 0.3798(2) 0.0166(10) Uani 1 1 d . . . . .
H68 H 0.5048 0.7095 0.3984 0.020 Uiso 1 1 calc R U . . .
C56 C 0.6117(5) 0.1332(3) 0.2826(2) 0.0244(11) Uani 1 1 d . . . . .
H56 H 0.5255 0.1059 0.2938 0.029 Uiso 1 1 calc R U . . .
C70 C 0.4822(5) 0.6980(3) 0.5085(2) 0.0232(11) Uani 1 1 d . . . . .
H70A H 0.5589 0.7377 0.4969 0.035 Uiso 1 1 calc R U . . .
H70B H 0.4672 0.7000 0.5556 0.035 Uiso 1 1 calc R U . . .
H70C H 0.3963 0.7161 0.4860 0.035 Uiso 1 1 calc R U . . .
C59 C 0.5732(4) 0.6620(3) 0.3120(2) 0.0144(10) Uani 1 1 d . . . . .
C58 C 0.6120(4) 0.5849(3) 0.2798(2) 0.0151(10) Uani 1 1 d . . . . .
C57 C 0.6330(5) 0.2197(3) 0.2973(2) 0.0176(10) Uani 1 1 d . . . . .
H57 H 0.5612 0.2517 0.3186 0.021 Uiso 1 1 calc R U . . .
C71 C 0.3958(5) 0.5449(3) 0.5017(2) 0.0202(11) Uani 1 1 d . . . . .
C72 C 0.3900(5) 0.5004(5) 0.5602(3) 0.0443(16) Uani 1 1 d . . . . .
H72 H 0.4658 0.5048 0.5901 0.053 Uiso 1 1 calc R U . . .
C75 C 0.1728(5) 0.4830(4) 0.4737(2) 0.0340(13) Uani 1 1 d . . . . .
H75 H 0.0992 0.4760 0.4429 0.041 Uiso 1 1 calc R U . . .
C76 C 0.2849(5) 0.5364(3) 0.4588(2) 0.0238(11) Uani 1 1 d . . . . .
H60 H 0.2857 0.5675 0.4188 0.029 Uiso 1 1 calc R U . . .
C74 C 0.1652(6) 0.4404(5) 0.5310(3) 0.0470(17) Uani 1 1 d . . . . .
H74 H 0.0864 0.4047 0.5408 0.056 Uiso 1 1 calc R U . . .
C73 C 0.2741(6) 0.4492(5) 0.5757(3) 0.058(2) Uani 1 1 d . . . . .
H73 H 0.2694 0.4205 0.6166 0.070 Uiso 1 1 calc R U . . .


_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 O2 1.835(3) . ?
Ni1 O1 1.840(3) . ?
Ni1 N2 1.901(4) . ?
Ni1 N1 1.909(4) . ?
N1 C11 1.282(6) . ?
N1 C12 1.511(5) . ?
C1 O1 1.307(5) . ?
C1 C2 1.399(6) . ?
C1 C10 1.427(6) . ?
Ni2 O3 1.817(3) . ?
Ni2 O4 1.823(3) . ?
Ni2 N3 1.935(4) . ?
Ni2 N4 1.953(4) . ?
N2 C30 1.293(6) . ?
N2 C31 1.515(5) . ?
C2 C11 1.429(6) . ?
C2 C3 1.448(6) . ?
O2 C20 1.313(6) . ?
O3 C39 1.299(6) . ?
N3 C49 1.303(6) . ?
N3 C50 1.514(5) . ?
C3 C4 1.416(6) . ?
C3 C8 1.420(6) . ?
O4 C58 1.282(6) . ?
N4 C68 1.303(6) . ?
N4 C69 1.500(6) . ?
C4 C5 1.372(6) . ?
C4 H4 0.9500 . ?
C14 C19 1.382(7) . ?
C14 C15 1.395(7) . ?
C14 C12 1.522(6) . ?
C9 C10 1.355(6) . ?
C9 C8 1.422(7) . ?
C9 H9 0.9500 . ?
C5 C6 1.398(7) . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C16 C15 1.385(7) . ?
C16 C17 1.387(7) . ?
C16 H16 0.9500 . ?
C8 C7 1.407(6) . ?
C6 C7 1.366(7) . ?
C6 H6 0.9500 . ?
C13 C12 1.525(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 H7 0.9500 . ?
C12 H12 1.0000 . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C19 C18 1.382(7) . ?
C19 H19 0.9500 . ?
C18 C17 1.386(7) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C25 C26 1.352(8) . ?
C25 C24 1.411(7) . ?
C25 H25 0.9500 . ?
C27 C28 1.418(7) . ?
C27 C26 1.423(7) . ?
C27 C22 1.425(6) . ?
C28 C29 1.348(7) . ?
C28 H28 0.9500 . ?
C31 C33 1.502(6) . ?
C31 C32 1.519(6) . ?
C31 H31 1.0000 . ?
C29 C20 1.437(6) . ?
C29 H29 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C26 H26 0.9500 . ?
C41 C42 1.400(7) . ?
C41 C46 1.429(6) . ?
C41 C40 1.451(6) . ?
C33 C38 1.395(6) . ?
C33 C34 1.402(6) . ?
C20 C21 1.397(6) . ?
C44 C45 1.361(7) . ?
C44 C43 1.406(7) . ?
C44 H44 0.9500 . ?
C39 C40 1.405(6) . ?
C39 C48 1.429(6) . ?
C22 C23 1.412(7) . ?
C22 C21 1.442(6) . ?
C45 C46 1.410(7) . ?
C45 H45 0.9500 . ?
C38 C37 1.390(7) . ?
C38 H38 0.9500 . ?
C23 C24 1.360(7) . ?
C23 H23 0.9500 . ?
C30 C21 1.425(6) . ?
C30 H30 0.9500 . ?
C46 C47 1.413(7) . ?
C37 C36 1.392(7) . ?
C37 H37 0.9500 . ?
C24 H24 0.9500 . ?
C36 C35 1.377(7) . ?
C36 H36 0.9500 . ?
C35 C34 1.395(7) . ?
C35 H35 0.9500 . ?
C34 H34 0.9500 . ?
C43 C42 1.383(7) . ?
C43 H43 0.9500 . ?
C40 C49 1.424(6) . ?
C42 H42 0.9500 . ?
C48 C47 1.362(7) . ?
C48 H48 0.9500 . ?
C47 H47 0.9500 . ?
C60 C61 1.403(7) . ?
C60 C65 1.432(6) . ?
C60 C59 1.448(6) . ?
C55 C54 1.385(7) . ?
C55 C56 1.388(7) . ?
C55 H55 0.9500 . ?
C61 C62 1.380(7) . ?
C61 H61 0.9500 . ?
C54 C53 1.389(7) . ?
C54 H54 0.9500 . ?
C62 C63 1.409(7) . ?
C62 H62 0.9500 . ?
C53 C52 1.388(7) . ?
C53 H53 0.9500 . ?
C63 C64 1.347(7) . ?
C63 H63 0.9500 . ?
C52 C57 1.409(7) . ?
C52 C50 1.510(7) . ?
C64 C65 1.420(7) . ?
C64 H64 0.9500 . ?
C51 C50 1.520(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C65 C66 1.415(7) . ?
C66 C67 1.353(7) . ?
C66 H66 0.9500 . ?
C49 H49 0.9500 . ?
C67 C58 1.431(6) . ?
C67 H67 0.9500 . ?
C50 H50 1.0000 . ?
C69 C71 1.527(7) . ?
C69 C70 1.527(7) . ?
C69 H69 1.0000 . ?
C68 C59 1.420(6) . ?
C68 H68 0.9500 . ?
C56 C57 1.373(7) . ?
C56 H56 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C59 C58 1.403(6) . ?
C57 H57 0.9500 . ?
C71 C76 1.381(7) . ?
C71 C72 1.383(7) . ?
C72 C73 1.392(8) . ?
C72 H72 0.9500 . ?
C75 C74 1.349(8) . ?
C75 C76 1.380(7) . ?
C75 H75 0.9500 . ?
C76 H60 0.9500 . ?
C74 C73 1.390(9) . ?
C74 H74 0.9500 . ?
C73 H73 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
O2 Ni1 O1 172.94(13) . . ?
O2 Ni1 N2 92.08(14) . . ?
O1 Ni1 N2 88.43(15) . . ?
O2 Ni1 N1 88.44(14) . . ?
O1 Ni1 N1 91.94(15) . . ?
N2 Ni1 N1 172.72(15) . . ?
C11 N1 C12 118.4(4) . . ?
C11 N1 Ni1 123.6(3) . . ?
C12 N1 Ni1 117.8(3) . . ?
O1 C1 C2 124.2(4) . . ?
O1 C1 C10 117.1(4) . . ?
C2 C1 C10 118.6(4) . . ?
O3 Ni2 O4 179.33(15) . . ?
O3 Ni2 N3 92.01(15) . . ?
O4 Ni2 N3 88.60(15) . . ?
O3 Ni2 N4 88.80(15) . . ?
O4 Ni2 N4 90.59(15) . . ?
N3 Ni2 N4 178.10(15) . . ?
C30 N2 C31 117.3(4) . . ?
C30 N2 Ni1 123.9(3) . . ?
C31 N2 Ni1 118.6(3) . . ?
C1 C2 C11 119.0(4) . . ?
C1 C2 C3 119.9(4) . . ?
C11 C2 C3 120.2(4) . . ?
C1 O1 Ni1 127.4(3) . . ?
C20 O2 Ni1 127.6(3) . . ?
C39 O3 Ni2 131.1(3) . . ?
C49 N3 C50 114.2(4) . . ?
C49 N3 Ni2 125.2(3) . . ?
C50 N3 Ni2 120.4(3) . . ?
C4 C3 C8 117.5(4) . . ?
C4 C3 C2 123.0(4) . . ?
C8 C3 C2 119.4(4) . . ?
C58 O4 Ni2 130.9(3) . . ?
C68 N4 C69 116.8(4) . . ?
C68 N4 Ni2 123.6(3) . . ?
C69 N4 Ni2 119.6(3) . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C19 C14 C15 118.7(4) . . ?
C19 C14 C12 122.8(4) . . ?
C15 C14 C12 118.4(4) . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N1 C11 C2 127.0(4) . . ?
N1 C11 H11 116.5 . . ?
C2 C11 H11 116.5 . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C7 C8 C3 120.0(4) . . ?
C7 C8 C9 121.5(4) . . ?
C3 C8 C9 118.5(4) . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
N1 C12 C14 112.3(4) . . ?
N1 C12 C13 108.4(4) . . ?
C14 C12 C13 114.8(4) . . ?
N1 C12 H12 107.0 . . ?
C14 C12 H12 107.0 . . ?
C13 C12 H12 107.0 . . ?
C9 C10 C1 121.8(4) . . ?
C9 C10 H10 119.1 . . ?
C1 C10 H10 119.1 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C14 C19 C18 121.0(5) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C28 C27 C26 122.4(4) . . ?
C28 C27 C22 119.0(4) . . ?
C26 C27 C22 118.7(5) . . ?
C29 C28 C27 122.2(4) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C33 C31 N2 112.9(4) . . ?
C33 C31 C32 114.7(4) . . ?
N2 C31 C32 107.0(3) . . ?
C33 C31 H31 107.3 . . ?
N2 C31 H31 107.3 . . ?
C32 C31 H31 107.3 . . ?
C28 C29 C20 120.7(5) . . ?
C28 C29 H29 119.7 . . ?
C20 C29 H29 119.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C26 C27 121.3(5) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C42 C41 C46 117.4(4) . . ?
C42 C41 C40 124.1(4) . . ?
C46 C41 C40 118.5(4) . . ?
C38 C33 C34 118.4(4) . . ?
C38 C33 C31 122.6(4) . . ?
C34 C33 C31 118.7(4) . . ?
O2 C20 C21 124.1(4) . . ?
O2 C20 C29 116.9(4) . . ?
C21 C20 C29 118.8(4) . . ?
C45 C44 C43 118.8(5) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
O3 C39 C40 124.8(4) . . ?
O3 C39 C48 115.5(4) . . ?
C40 C39 C48 119.7(4) . . ?
C23 C22 C27 118.3(4) . . ?
C23 C22 C21 123.3(4) . . ?
C27 C22 C21 118.4(4) . . ?
C44 C45 C46 122.0(5) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C37 C38 C33 121.0(4) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C24 C23 C22 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
N2 C30 C21 126.7(4) . . ?
N2 C30 H30 116.6 . . ?
C21 C30 H30 116.6 . . ?
C45 C46 C47 121.2(4) . . ?
C45 C46 C41 119.5(4) . . ?
C47 C46 C41 119.3(4) . . ?
C38 C37 C36 119.4(4) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C35 C36 C37 120.7(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C42 C43 C44 120.7(5) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C39 C40 C49 119.6(4) . . ?
C39 C40 C41 119.9(4) . . ?
C49 C40 C41 120.5(4) . . ?
C20 C21 C30 119.3(4) . . ?
C20 C21 C22 120.8(4) . . ?
C30 C21 C22 119.0(4) . . ?
C43 C42 C41 121.7(5) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C47 C48 C39 120.3(4) . . ?
C47 C48 H48 119.9 . . ?
C39 C48 H48 119.9 . . ?
C48 C47 C46 122.2(4) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C61 C60 C65 117.5(4) . . ?
C61 C60 C59 123.5(4) . . ?
C65 C60 C59 119.0(4) . . ?
C54 C55 C56 119.2(5) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C62 C61 C60 121.2(5) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C55 C54 C53 120.7(5) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C61 C62 C63 120.8(5) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C52 C53 C54 120.6(5) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C64 C63 C62 119.6(5) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C53 C52 C57 118.0(4) . . ?
C53 C52 C50 123.3(4) . . ?
C57 C52 C50 118.6(4) . . ?
C63 C64 C65 121.4(5) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C66 C65 C64 121.4(4) . . ?
C66 C65 C60 119.0(4) . . ?
C64 C65 C60 119.6(4) . . ?
C67 C66 C65 121.5(4) . . ?
C67 C66 H66 119.2 . . ?
C65 C66 H66 119.2 . . ?
N3 C49 C40 126.9(4) . . ?
N3 C49 H49 116.6 . . ?
C40 C49 H49 116.6 . . ?
C66 C67 C58 121.6(4) . . ?
C66 C67 H67 119.2 . . ?
C58 C67 H67 119.2 . . ?
C52 C50 N3 113.3(4) . . ?
C52 C50 C51 115.1(4) . . ?
N3 C50 C51 108.1(4) . . ?
C52 C50 H50 106.6 . . ?
N3 C50 H50 106.6 . . ?
C51 C50 H50 106.6 . . ?
N4 C69 C71 110.1(4) . . ?
N4 C69 C70 116.0(4) . . ?
C71 C69 C70 109.1(4) . . ?
N4 C69 H69 107.1 . . ?
C71 C69 H69 107.1 . . ?
C70 C69 H69 107.1 . . ?
N4 C68 C59 127.6(4) . . ?
N4 C68 H68 116.2 . . ?
C59 C68 H68 116.2 . . ?
C57 C56 C55 120.3(5) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
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 . . ?
C58 C59 C68 118.8(4) . . ?
C58 C59 C60 119.9(4) . . ?
C68 C59 C60 121.0(4) . . ?
O4 C58 C59 124.4(4) . . ?
O4 C58 C67 116.6(4) . . ?
C59 C58 C67 119.0(4) . . ?
C56 C57 C52 121.2(4) . . ?
C56 C57 H57 119.4 . . ?
C52 C57 H57 119.4 . . ?
C76 C71 C72 118.4(5) . . ?
C76 C71 C69 122.3(5) . . ?
C72 C71 C69 119.2(5) . . ?
C71 C72 C73 120.7(5) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C74 C75 C76 121.6(5) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 H75 119.2 . . ?
C75 C76 C71 120.4(5) . . ?
C75 C76 H60 119.8 . . ?
C71 C76 H60 119.8 . . ?
C75 C74 C73 119.2(6) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C74 C73 C72 119.6(6) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C11 12.5(6) . . . . ?
C10 C1 C2 C11 -163.4(4) . . . . ?
O1 C1 C2 C3 -178.5(4) . . . . ?
C10 C1 C2 C3 5.6(6) . . . . ?
C2 C1 O1 Ni1 12.1(6) . . . . ?
C10 C1 O1 Ni1 -172.0(3) . . . . ?
N2 Ni1 O1 C1 161.9(3) . . . . ?
N1 Ni1 O1 C1 -25.3(3) . . . . ?
N2 Ni1 O2 C20 -24.3(3) . . . . ?
N1 Ni1 O2 C20 162.9(3) . . . . ?
N3 Ni2 O3 C39 5.8(4) . . . . ?
N4 Ni2 O3 C39 -172.5(4) . . . . ?
C1 C2 C3 C4 172.0(4) . . . . ?
C11 C2 C3 C4 -19.1(6) . . . . ?
C1 C2 C3 C8 -6.9(6) . . . . ?
C11 C2 C3 C8 161.9(4) . . . . ?
N3 Ni2 O4 C58 -156.3(4) . . . . ?
N4 Ni2 O4 C58 22.0(4) . . . . ?
C8 C3 C4 C5 -1.4(6) . . . . ?
C2 C3 C4 C5 179.7(4) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C12 N1 C11 C2 169.1(4) . . . . ?
Ni1 N1 C11 C2 -6.7(7) . . . . ?
C1 C2 C11 N1 -15.0(7) . . . . ?
C3 C2 C11 N1 176.1(4) . . . . ?
C4 C3 C8 C7 3.4(6) . . . . ?
C2 C3 C8 C7 -177.6(4) . . . . ?
C4 C3 C8 C9 -175.5(4) . . . . ?
C2 C3 C8 C9 3.5(6) . . . . ?
C10 C9 C8 C7 -177.7(4) . . . . ?
C10 C9 C8 C3 1.2(7) . . . . ?
C4 C5 C6 C7 2.2(7) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
C3 C8 C7 C6 -2.7(7) . . . . ?
C9 C8 C7 C6 176.2(4) . . . . ?
C11 N1 C12 C14 15.0(5) . . . . ?
Ni1 N1 C12 C14 -168.9(3) . . . . ?
C11 N1 C12 C13 -112.8(4) . . . . ?
Ni1 N1 C12 C13 63.3(4) . . . . ?
C19 C14 C12 N1 -103.2(5) . . . . ?
C15 C14 C12 N1 74.9(5) . . . . ?
C19 C14 C12 C13 21.3(6) . . . . ?
C15 C14 C12 C13 -160.7(4) . . . . ?
C8 C9 C10 C1 -2.6(7) . . . . ?
O1 C1 C10 C9 -177.1(4) . . . . ?
C2 C1 C10 C9 -0.9(6) . . . . ?
C17 C16 C15 C14 -0.5(7) . . . . ?
C19 C14 C15 C16 1.8(7) . . . . ?
C12 C14 C15 C16 -176.4(4) . . . . ?
C15 C14 C19 C18 -1.7(8) . . . . ?
C12 C14 C19 C18 176.3(5) . . . . ?
C14 C19 C18 C17 0.5(9) . . . . ?
C19 C18 C17 C16 0.8(9) . . . . ?
C15 C16 C17 C18 -0.7(8) . . . . ?
C26 C27 C28 C29 -179.0(4) . . . . ?
C22 C27 C28 C29 0.0(7) . . . . ?
C30 N2 C31 C33 12.0(5) . . . . ?
Ni1 N2 C31 C33 -171.5(3) . . . . ?
C30 N2 C31 C32 -115.1(4) . . . . ?
Ni1 N2 C31 C32 61.5(4) . . . . ?
C27 C28 C29 C20 -1.0(7) . . . . ?
C24 C25 C26 C27 0.0(7) . . . . ?
C28 C27 C26 C25 177.0(5) . . . . ?
C22 C27 C26 C25 -2.1(7) . . . . ?
N2 C31 C33 C38 -88.2(5) . . . . ?
C32 C31 C33 C38 34.6(6) . . . . ?
N2 C31 C33 C34 85.2(5) . . . . ?
C32 C31 C33 C34 -152.0(4) . . . . ?
Ni1 O2 C20 C21 11.9(6) . . . . ?
Ni1 O2 C20 C29 -171.5(3) . . . . ?
C28 C29 C20 O2 -177.7(4) . . . . ?
C28 C29 C20 C21 -0.9(6) . . . . ?
Ni2 O3 C39 C40 -2.2(7) . . . . ?
Ni2 O3 C39 C48 179.7(3) . . . . ?
C28 C27 C22 C23 -176.8(4) . . . . ?
C26 C27 C22 C23 2.3(6) . . . . ?
C28 C27 C22 C21 2.7(6) . . . . ?
C26 C27 C22 C21 -178.2(4) . . . . ?
C43 C44 C45 C46 0.1(8) . . . . ?
C34 C33 C38 C37 -0.5(7) . . . . ?
C31 C33 C38 C37 172.9(4) . . . . ?
C27 C22 C23 C24 -0.6(7) . . . . ?
C21 C22 C23 C24 179.9(4) . . . . ?
C31 N2 C30 C21 169.1(4) . . . . ?
Ni1 N2 C30 C21 -7.2(6) . . . . ?
C44 C45 C46 C47 -179.0(5) . . . . ?
C44 C45 C46 C41 -0.4(8) . . . . ?
C42 C41 C46 C45 1.3(7) . . . . ?
C40 C41 C46 C45 -178.0(4) . . . . ?
C42 C41 C46 C47 179.9(5) . . . . ?
C40 C41 C46 C47 0.5(7) . . . . ?
C33 C38 C37 C36 -0.3(7) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
C26 C25 C24 C23 1.7(7) . . . . ?
C38 C37 C36 C35 1.2(7) . . . . ?
C37 C36 C35 C34 -1.2(7) . . . . ?
C36 C35 C34 C33 0.4(7) . . . . ?
C38 C33 C34 C35 0.4(7) . . . . ?
C31 C33 C34 C35 -173.3(4) . . . . ?
C45 C44 C43 C42 -0.8(9) . . . . ?
O3 C39 C40 C49 -2.9(7) . . . . ?
C48 C39 C40 C49 175.2(4) . . . . ?
O3 C39 C40 C41 177.6(4) . . . . ?
C48 C39 C40 C41 -4.3(6) . . . . ?
C42 C41 C40 C39 -176.8(5) . . . . ?
C46 C41 C40 C39 2.5(6) . . . . ?
C42 C41 C40 C49 3.7(7) . . . . ?
C46 C41 C40 C49 -177.0(4) . . . . ?
O2 C20 C21 C30 11.3(6) . . . . ?
C29 C20 C21 C30 -165.3(4) . . . . ?
O2 C20 C21 C22 -179.7(4) . . . . ?
C29 C20 C21 C22 3.7(6) . . . . ?
N2 C30 C21 C20 -13.4(7) . . . . ?
N2 C30 C21 C22 177.5(4) . . . . ?
C23 C22 C21 C20 174.9(4) . . . . ?
C27 C22 C21 C20 -4.6(6) . . . . ?
C23 C22 C21 C30 -16.2(6) . . . . ?
C27 C22 C21 C30 164.4(4) . . . . ?
C44 C43 C42 C41 1.7(9) . . . . ?
C46 C41 C42 C43 -2.0(8) . . . . ?
C40 C41 C42 C43 177.3(5) . . . . ?
O3 C39 C48 C47 -178.7(4) . . . . ?
C40 C39 C48 C47 3.0(7) . . . . ?
C39 C48 C47 C46 0.1(8) . . . . ?
C45 C46 C47 C48 176.7(5) . . . . ?
C41 C46 C47 C48 -1.9(7) . . . . ?
C65 C60 C61 C62 1.5(7) . . . . ?
C59 C60 C61 C62 -177.0(4) . . . . ?
C56 C55 C54 C53 0.7(9) . . . . ?
C60 C61 C62 C63 -0.3(7) . . . . ?
C55 C54 C53 C52 -0.3(9) . . . . ?
C61 C62 C63 C64 -1.3(7) . . . . ?
C54 C53 C52 C57 -0.2(8) . . . . ?
C54 C53 C52 C50 -176.6(5) . . . . ?
C62 C63 C64 C65 1.6(7) . . . . ?
C63 C64 C65 C66 177.3(4) . . . . ?
C63 C64 C65 C60 -0.4(7) . . . . ?
C61 C60 C65 C66 -178.9(4) . . . . ?
C59 C60 C65 C66 -0.3(6) . . . . ?
C61 C60 C65 C64 -1.2(6) . . . . ?
C59 C60 C65 C64 177.4(4) . . . . ?
C64 C65 C66 C67 -177.3(4) . . . . ?
C60 C65 C66 C67 0.4(7) . . . . ?
C50 N3 C49 C40 179.2(4) . . . . ?
Ni2 N3 C49 C40 4.2(6) . . . . ?
C39 C40 C49 N3 1.5(7) . . . . ?
C41 C40 C49 N3 -178.9(4) . . . . ?
C65 C66 C67 C58 -1.9(7) . . . . ?
C53 C52 C50 N3 -123.2(5) . . . . ?
C57 C52 C50 N3 60.4(5) . . . . ?
C53 C52 C50 C51 1.9(7) . . . . ?
C57 C52 C50 C51 -174.5(4) . . . . ?
C49 N3 C50 C52 42.7(5) . . . . ?
Ni2 N3 C50 C52 -142.0(3) . . . . ?
C49 N3 C50 C51 -86.1(5) . . . . ?
Ni2 N3 C50 C51 89.1(4) . . . . ?
C68 N4 C69 C71 109.9(4) . . . . ?
Ni2 N4 C69 C71 -70.1(4) . . . . ?
C68 N4 C69 C70 -14.5(6) . . . . ?
Ni2 N4 C69 C70 165.5(3) . . . . ?
C69 N4 C68 C59 -176.0(4) . . . . ?
Ni2 N4 C68 C59 3.9(6) . . . . ?
C54 C55 C56 C57 -0.6(8) . . . . ?
N4 C68 C59 C58 10.0(7) . . . . ?
N4 C68 C59 C60 -176.1(4) . . . . ?
C61 C60 C59 C58 -179.8(4) . . . . ?
C65 C60 C59 C58 1.7(6) . . . . ?
C61 C60 C59 C68 6.3(7) . . . . ?
C65 C60 C59 C68 -172.2(4) . . . . ?
Ni2 O4 C58 C59 -14.9(7) . . . . ?
Ni2 O4 C58 C67 168.8(3) . . . . ?
C68 C59 C58 O4 -5.3(7) . . . . ?
C60 C59 C58 O4 -179.3(4) . . . . ?
C68 C59 C58 C67 170.9(4) . . . . ?
C60 C59 C58 C67 -3.1(6) . . . . ?
C66 C67 C58 O4 179.7(4) . . . . ?
C66 C67 C58 C59 3.2(7) . . . . ?
C55 C56 C57 C52 0.1(8) . . . . ?
C53 C52 C57 C56 0.3(7) . . . . ?
C50 C52 C57 C56 176.9(4) . . . . ?
N4 C69 C71 C76 -45.2(6) . . . . ?
C70 C69 C71 C76 83.1(5) . . . . ?
N4 C69 C71 C72 138.1(5) . . . . ?
C70 C69 C71 C72 -93.6(6) . . . . ?
C76 C71 C72 C73 -0.8(10) . . . . ?
C69 C71 C72 C73 176.1(6) . . . . ?
C74 C75 C76 C71 2.6(9) . . . . ?
C72 C71 C76 C75 -1.5(8) . . . . ?
C69 C71 C76 C75 -178.3(5) . . . . ?
C76 C75 C74 C73 -1.2(10) . . . . ?
C75 C74 C73 C72 -1.2(11) . . . . ?
C71 C72 C73 C74 2.2(12) . . . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.060

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
