# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_wn12_0m
_database_code_depnum_ccdc_archive 'CCDC 1910843'
loop_
_audit_author_name
_audit_author_address
'Su Yu CHIA'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59.50 H70 N10 Ni2 O10.50'
_chemical_formula_weight         1210.68

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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   18.9647(19)
_cell_length_b                   12.1455(12)
_cell_length_c                   26.148(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.084(3)
_cell_angle_gamma                90.00
_cell_volume                     5757.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9195
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2548
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7463
_exptl_absorpt_correction_T_max  0.8343
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61794
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         26.44
_reflns_number_total             11768
_reflns_number_gt                10399
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+160.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11768
_refine_ls_number_parameters     749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.1139
_refine_ls_wR_factor_ref         0.2743
_refine_ls_wR_factor_gt          0.2685
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.94513(5) 0.87001(8) 0.22276(4) 0.0168(2) Uani 1 1 d . . .
Ni2 Ni 0.93505(5) 1.07438(8) 0.15216(4) 0.0158(2) Uani 1 1 d . . .
O1 O 0.9479(3) 0.9095(4) 0.14514(18) 0.0156(10) Uani 1 1 d . . .
O2 O 0.9525(3) 1.0364(4) 0.23021(19) 0.0165(10) Uani 1 1 d . . .
O3 O 0.8329(3) 0.8814(5) 0.1967(2) 0.0246(12) Uani 1 1 d . . .
O4 O 0.9221(3) 0.8527(5) 0.2978(2) 0.0295(13) Uani 1 1 d . . .
O5 O 0.8752(5) 0.7770(9) 0.3540(3) 0.070(3) Uani 1 1 d . . .
O6 O 1.0676(4) 0.3129(5) 0.1788(3) 0.0341(14) Uani 1 1 d . . .
O7 O 1.0288(4) 0.5023(6) 0.1290(3) 0.0437(17) Uani 1 1 d . . .
O8 O 1.0984(5) 0.6440(5) 0.1578(3) 0.051(2) Uani 1 1 d . . .
O9 O 0.8195(3) 1.0463(5) 0.1363(2) 0.0239(12) Uani 1 1 d . . .
H9C H 0.8049 1.0354 0.1677 0.029 Uiso 1 1 d R . .
O10 O 1.0465(3) 1.1068(5) 0.1685(2) 0.0227(12) Uani 1 1 d . . .
H10C H 1.0672 1.1494 0.1944 0.027 Uiso 1 1 d R . .
N1 N 0.9242(4) 1.0894(5) 0.0736(2) 0.0199(13) Uani 1 1 d . . .
N2 N 0.9089(4) 1.0064(5) 0.0386(2) 0.0188(13) Uani 1 1 d . . .
N3 N 0.9113(4) 1.0312(6) -0.0107(2) 0.0214(14) Uani 1 1 d . . .
N4 N 0.9138(3) 1.2317(5) 0.1764(2) 0.0189(13) Uani 1 1 d . . .
N5 N 0.9410(4) 1.2657(5) 0.2271(2) 0.0186(13) Uani 1 1 d . . .
N6 N 0.9106(3) 1.3543(5) 0.2407(3) 0.0199(13) Uani 1 1 d . . .
N7 N 0.9437(4) 0.7093(5) 0.2036(3) 0.0201(13) Uani 1 1 d . . .
N8 N 1.0519(4) 0.8575(5) 0.2675(2) 0.0195(13) Uani 1 1 d . . .
N9 N 0.8712(5) 0.7999(7) 0.3079(3) 0.0385(19) Uani 1 1 d . . .
N10 N 1.0877(5) 0.5416(6) 0.1574(3) 0.0337(17) Uani 1 1 d . . .
C1 C 0.9119(4) 0.8527(6) 0.1026(3) 0.0173(14) Uani 1 1 d . . .
C2 C 0.8903(4) 0.8955(6) 0.0502(3) 0.0164(14) Uani 1 1 d . . .
C3 C 0.8509(4) 0.8346(6) 0.0062(3) 0.0221(16) Uani 1 1 d . . .
H3B H 0.8347 0.8698 -0.0277 0.027 Uiso 1 1 calc R . .
C4 C 0.8342(4) 0.7248(7) 0.0099(3) 0.0230(16) Uani 1 1 d . . .
C5 C 0.8586(4) 0.6781(6) 0.0607(3) 0.0223(16) Uani 1 1 d . . .
H5A H 0.8494 0.6021 0.0645 0.027 Uiso 1 1 calc R . .
C6 C 0.8959(4) 0.7375(6) 0.1060(3) 0.0175(14) Uani 1 1 d . . .
C7 C 0.9218(4) 0.6733(6) 0.1553(3) 0.0211(16) Uani 1 1 d . . .
H7A H 0.9224 0.5957 0.1511 0.025 Uiso 1 1 calc R . .
C8 C 0.9699(5) 0.6229(7) 0.2454(3) 0.0293(19) Uani 1 1 d . . .
H8A H 0.9838 0.5559 0.2290 0.035 Uiso 1 1 calc R . .
H8B H 0.9294 0.6031 0.2606 0.035 Uiso 1 1 calc R . .
C9 C 1.0366(5) 0.6637(7) 0.2904(3) 0.032(2) Uani 1 1 d . . .
H9A H 1.0671 0.5993 0.3064 0.039 Uiso 1 1 calc R . .
H9B H 1.0184 0.6974 0.3186 0.039 Uiso 1 1 calc R . .
C10 C 1.0859(5) 0.7477(6) 0.2735(4) 0.0284(18) Uani 1 1 d . . .
H10A H 1.1347 0.7504 0.3008 0.034 Uiso 1 1 calc R . .
H10B H 1.0934 0.7246 0.2391 0.034 Uiso 1 1 calc R . .
C11 C 1.0877(4) 0.9317(6) 0.2990(3) 0.0220(16) Uani 1 1 d . . .
H11A H 1.1324 0.9090 0.3243 0.026 Uiso 1 1 calc R . .
C12 C 1.0680(4) 1.0469(6) 0.3010(3) 0.0193(15) Uani 1 1 d . . .
C13 C 1.0039(4) 1.0938(6) 0.2639(3) 0.0153(14) Uani 1 1 d . . .
C14 C 1.0003(4) 1.2104(6) 0.2659(3) 0.0164(14) Uani 1 1 d . . .
C15 C 1.0505(4) 1.2732(6) 0.3024(3) 0.0199(15) Uani 1 1 d . . .
H15A H 1.0449 1.3510 0.3007 0.024 Uiso 1 1 calc R . .
C16 C 1.1094(4) 1.2282(6) 0.3420(3) 0.0204(15) Uani 1 1 d . . .
C17 C 1.1171(4) 1.1132(6) 0.3390(3) 0.0228(16) Uani 1 1 d . . .
H17A H 1.1578 1.0788 0.3641 0.027 Uiso 1 1 calc R . .
C18 C 0.9391(4) 1.1755(6) 0.0450(3) 0.0163(14) Uani 1 1 d . . .
C19 C 0.9605(4) 1.2842(7) 0.0607(3) 0.0234(16) Uani 1 1 d . . .
H19A H 0.9668 1.3093 0.0961 0.028 Uiso 1 1 calc R . .
C20 C 0.9721(5) 1.3520(7) 0.0219(3) 0.0264(17) Uani 1 1 d . . .
H20A H 0.9872 1.4259 0.0309 0.032 Uiso 1 1 calc R . .
C21 C 0.9619(5) 1.3148(7) -0.0313(3) 0.0274(18) Uani 1 1 d . . .
H21A H 0.9693 1.3650 -0.0571 0.033 Uiso 1 1 calc R . .
C22 C 0.9418(5) 1.2094(7) -0.0463(3) 0.0262(17) Uani 1 1 d . . .
H22A H 0.9359 1.1853 -0.0819 0.031 Uiso 1 1 calc R . .
C23 C 0.9302(4) 1.1370(7) -0.0074(3) 0.0216(16) Uani 1 1 d . . .
C24 C 0.7913(5) 0.6568(7) -0.0390(3) 0.0260(17) Uani 1 1 d . . .
C25 C 0.7850(8) 0.7173(9) -0.0918(4) 0.055(3) Uani 1 1 d . . .
H25A H 0.8343 0.7394 -0.0929 0.083 Uiso 1 1 calc R . .
H25B H 0.7541 0.7828 -0.0942 0.083 Uiso 1 1 calc R . .
H25C H 0.7627 0.6682 -0.1219 0.083 Uiso 1 1 calc R . .
C26 C 0.8352(5) 0.5521(8) -0.0423(4) 0.040(2) Uani 1 1 d . . .
H26A H 0.8816 0.5722 -0.0492 0.060 Uiso 1 1 calc R . .
H26B H 0.8061 0.5052 -0.0714 0.060 Uiso 1 1 calc R . .
H26C H 0.8459 0.5119 -0.0083 0.060 Uiso 1 1 calc R . .
C27 C 0.7179(5) 0.6132(7) -0.0335(4) 0.0315(19) Uani 1 1 d . . .
H27A H 0.7305 0.5630 -0.0023 0.038 Uiso 1 1 calc R . .
H27B H 0.6961 0.5670 -0.0654 0.038 Uiso 1 1 calc R . .
C28 C 0.6549(6) 0.6892(10) -0.0270(4) 0.046(3) Uani 1 1 d . . .
C29 C 0.5929(10) 0.613(2) -0.0272(13) 0.192(17) Uani 1 1 d . . .
H29A H 0.5475 0.6557 -0.0322 0.288 Uiso 1 1 calc R . .
H29B H 0.6045 0.5738 0.0071 0.288 Uiso 1 1 calc R . .
H29C H 0.5861 0.5598 -0.0564 0.288 Uiso 1 1 calc R . .
C30 C 0.6311(17) 0.775(3) -0.0702(8) 0.25(2) Uani 1 1 d . . .
H30A H 0.5983 0.8281 -0.0604 0.381 Uiso 1 1 d R . .
H30B H 0.6049 0.7400 -0.1042 0.381 Uiso 1 1 d R . .
H30C H 0.6747 0.8137 -0.0741 0.381 Uiso 1 1 d R . .
C31 C 0.6732(7) 0.7482(13) 0.0250(5) 0.067(4) Uani 1 1 d . . .
H31A H 0.6369 0.8066 0.0233 0.100 Uiso 1 1 calc R . .
H31B H 0.7225 0.7808 0.0327 0.100 Uiso 1 1 calc R . .
H31C H 0.6724 0.6962 0.0535 0.100 Uiso 1 1 calc R . .
C32 C 1.1623(5) 1.2956(7) 0.3864(3) 0.0280(18) Uani 1 1 d . . .
C33 C 1.1644(11) 1.4149(10) 0.3702(6) 0.102(7) Uani 1 1 d . . .
H33A H 1.1142 1.4449 0.3595 0.153 Uiso 1 1 calc R . .
H33B H 1.1851 1.4198 0.3401 0.153 Uiso 1 1 calc R . .
H33C H 1.1951 1.4572 0.4005 0.153 Uiso 1 1 calc R . .
C34 C 1.2404(7) 1.2537(12) 0.3973(8) 0.102(7) Uani 1 1 d . . .
H34A H 1.2429 1.1771 0.4094 0.153 Uiso 1 1 calc R . .
H34B H 1.2737 1.2990 0.4250 0.153 Uiso 1 1 calc R . .
H34C H 1.2550 1.2577 0.3644 0.153 Uiso 1 1 calc R . .
C35 C 1.1468(8) 1.2796(18) 0.4391(6) 0.105(7) Uani 1 1 d . . .
H35A H 1.1836 1.3257 0.4649 0.126 Uiso 1 1 calc R . .
H35B H 1.1606 1.2023 0.4493 0.126 Uiso 1 1 calc R . .
C36 C 1.0731(8) 1.2985(12) 0.4523(6) 0.065(4) Uani 1 1 d . . .
C37 C 1.0108(7) 1.2343(19) 0.4189(5) 0.100(7) Uani 1 1 d . . .
H37A H 0.9648 1.2605 0.4246 0.150 Uiso 1 1 calc R . .
H37B H 1.0179 1.1563 0.4287 0.150 Uiso 1 1 calc R . .
H37C H 1.0082 1.2433 0.3811 0.150 Uiso 1 1 calc R . .
C38 C 1.0910(15) 1.258(3) 0.5064(8) 0.22(2) Uani 1 1 d . . .
H38A H 1.0535 1.2831 0.5228 0.329 Uiso 1 1 calc R . .
H38B H 1.1394 1.2863 0.5270 0.329 Uiso 1 1 calc R . .
H38C H 1.0922 1.1774 0.5061 0.329 Uiso 1 1 calc R . .
C39 C 1.058(2) 1.411(2) 0.457(2) 0.30(3) Uani 1 1 d . . .
H39A H 1.0163 1.4329 0.4265 0.447 Uiso 1 1 calc R . .
H39B H 1.1015 1.4545 0.4571 0.447 Uiso 1 1 calc R . .
H39C H 1.0456 1.4231 0.4903 0.447 Uiso 1 1 calc R . .
C40 C 0.8597(4) 1.3054(6) 0.1545(3) 0.0190(15) Uani 1 1 d . . .
C41 C 0.8114(5) 1.3149(8) 0.1027(3) 0.0303(19) Uani 1 1 d . . .
H41A H 0.8136 1.2657 0.0750 0.036 Uiso 1 1 calc R . .
C42 C 0.7608(5) 1.3984(8) 0.0940(4) 0.034(2) Uani 1 1 d . . .
H42A H 0.7264 1.4062 0.0595 0.040 Uiso 1 1 calc R . .
C43 C 0.7585(5) 1.4740(7) 0.1351(4) 0.034(2) Uani 1 1 d . . .
H43A H 0.7229 1.5315 0.1269 0.041 Uiso 1 1 calc R . .
C44 C 0.8056(5) 1.4668(7) 0.1861(4) 0.0308(19) Uani 1 1 d . . .
H44A H 0.8029 1.5164 0.2135 0.037 Uiso 1 1 calc R . .
C45 C 0.8581(4) 1.3821(6) 0.1953(3) 0.0222(16) Uani 1 1 d . . .
C46 C 0.7914(5) 0.8111(7) 0.2134(3) 0.0264(17) Uani 1 1 d . . .
C47 C 0.8086(5) 0.7652(7) 0.2658(3) 0.0277(18) Uani 1 1 d . . .
C48 C 0.7605(5) 0.6887(8) 0.2789(4) 0.035(2) Uani 1 1 d . . .
H48A H 0.7718 0.6609 0.3144 0.042 Uiso 1 1 calc R . .
C49 C 0.6983(5) 0.6542(8) 0.2415(4) 0.036(2) Uani 1 1 d . . .
H49A H 0.6680 0.5993 0.2502 0.043 Uiso 1 1 calc R . .
C50 C 0.6789(5) 0.6992(8) 0.1906(4) 0.037(2) Uani 1 1 d . . .
H50A H 0.6343 0.6771 0.1650 0.045 Uiso 1 1 calc R . .
C51 C 0.7241(5) 0.7763(8) 0.1767(4) 0.0315(19) Uani 1 1 d . . .
H51A H 0.7095 0.8066 0.1417 0.038 Uiso 1 1 calc R . .
C52 C 1.1296(5) 0.3580(8) 0.1982(4) 0.0323(19) Uani 1 1 d . . .
C53 C 1.1416(5) 0.4721(8) 0.1897(3) 0.0311(19) Uani 1 1 d . . .
C54 C 1.2119(6) 0.5213(9) 0.2127(4) 0.041(2) Uani 1 1 d . . .
H54A H 1.2192 0.5964 0.2055 0.049 Uiso 1 1 calc R . .
C55 C 1.2699(6) 0.4612(10) 0.2454(5) 0.047(3) Uani 1 1 d . . .
H55A H 1.3165 0.4946 0.2611 0.056 Uiso 1 1 calc R . .
C56 C 1.2583(6) 0.3501(10) 0.2547(4) 0.046(3) Uani 1 1 d . . .
H56A H 1.2974 0.3077 0.2771 0.056 Uiso 1 1 calc R . .
C57 C 1.1903(5) 0.3012(9) 0.2317(4) 0.038(2) Uani 1 1 d . . .
H57A H 1.1845 0.2256 0.2388 0.045 Uiso 1 1 calc R . .
C58 C 0.7600(5) 1.0406(9) 0.0885(4) 0.040(2) Uani 1 1 d . . .
H58A H 0.7216 1.0931 0.0905 0.060 Uiso 1 1 calc R . .
H58B H 0.7395 0.9659 0.0842 0.060 Uiso 1 1 calc R . .
H58C H 0.7777 1.0588 0.0579 0.060 Uiso 1 1 calc R . .
C59 C 1.0893(5) 1.0599(8) 0.1378(4) 0.036(2) Uani 1 1 d . . .
H59A H 1.1401 1.0872 0.1509 0.054 Uiso 1 1 calc R . .
H59B H 1.0682 1.0806 0.1002 0.054 Uiso 1 1 calc R . .
H59C H 1.0892 0.9796 0.1411 0.054 Uiso 1 1 calc R . .
O1S O 0.5467(17) -0.023(3) 0.1605(12) 0.124(10) Uiso 0.50 1 d P . .
C1S C 0.602(3) 0.005(4) 0.1310(19) 0.127(15) Uiso 0.50 1 d P . .


_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 N7 2.014(6) . ?
Ni1 N8 2.025(6) . ?
Ni1 O2 2.032(5) . ?
Ni1 O3 2.039(6) . ?
Ni1 O1 2.101(5) . ?
Ni1 O4 2.142(5) . ?
Ni2 N1 2.011(6) . ?
Ni2 O2 2.022(5) . ?
Ni2 O1 2.033(5) . ?
Ni2 O10 2.067(6) . ?
Ni2 N4 2.090(6) . ?
Ni2 O9 2.135(6) . ?
O1 C1 1.316(8) . ?
O2 C13 1.307(9) . ?
O3 C46 1.320(10) . ?
O4 N9 1.250(10) . ?
O5 N9 1.219(10) . ?
O6 C52 1.261(11) . ?
O7 N10 1.241(11) . ?
O8 N10 1.259(10) . ?
O9 C58 1.417(11) . ?
O9 H9C 0.9501 . ?
O10 C59 1.419(10) . ?
O10 H10C 0.8501 . ?
N1 N2 1.335(9) . ?
N1 C18 1.362(9) . ?
N2 N3 1.338(8) . ?
N2 C2 1.446(9) . ?
N3 C23 1.330(10) . ?
N4 N5 1.338(9) . ?
N4 C40 1.354(10) . ?
N5 N6 1.318(8) . ?
N5 C14 1.441(9) . ?
N6 C45 1.349(10) . ?
N7 C7 1.285(10) . ?
N7 C8 1.491(10) . ?
N8 C11 1.275(10) . ?
N8 C10 1.469(9) . ?
N9 C47 1.425(12) . ?
N10 C53 1.402(12) . ?
C1 C2 1.409(10) . ?
C1 C6 1.440(10) . ?
C2 C3 1.387(10) . ?
C3 C4 1.381(11) . ?
C3 H3B 0.9500 . ?
C4 C5 1.391(11) . ?
C4 C24 1.539(10) . ?
C5 C6 1.391(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.462(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.534(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.534(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.453(10) . ?
C11 H11A 0.9500 . ?
C12 C17 1.399(11) . ?
C12 C13 1.432(10) . ?
C13 C14 1.419(10) . ?
C14 C15 1.365(11) . ?
C15 C16 1.394(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.409(11) . ?
C16 C32 1.531(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.407(10) . ?
C18 C23 1.411(10) . ?
C19 C20 1.372(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.422(12) . ?
C20 H20A 0.9500 . ?
C21 C22 1.360(12) . ?
C21 H21A 0.9500 . ?
C22 C23 1.411(11) . ?
C22 H22A 0.9500 . ?
C24 C25 1.535(12) . ?
C24 C27 1.536(12) . ?
C24 C26 1.536(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.557(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.487(15) . ?
C28 C29 1.49(2) . ?
C28 C30 1.51(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9799 . ?
C30 H30C 0.9801 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.503(17) . ?
C32 C34 1.511(15) . ?
C32 C33 1.513(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.552(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C39 1.41(3) . ?
C36 C38 1.44(3) . ?
C36 C37 1.470(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.399(11) . ?
C40 C45 1.423(11) . ?
C41 C42 1.368(12) . ?
C41 H41A 0.9500 . ?
C42 C43 1.424(13) . ?
C42 H42A 0.9500 . ?
C43 C44 1.373(13) . ?
C43 H43A 0.9500 . ?
C44 C45 1.403(11) . ?
C44 H44A 0.9500 . ?
C46 C51 1.417(12) . ?
C46 C47 1.425(12) . ?
C47 C48 1.413(12) . ?
C48 C49 1.360(14) . ?
C48 H48A 0.9500 . ?
C49 C50 1.385(14) . ?
C49 H49A 0.9500 . ?
C50 C51 1.388(13) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.406(13) . ?
C52 C53 1.433(13) . ?
C53 C54 1.423(13) . ?
C54 C55 1.386(16) . ?
C54 H54A 0.9500 . ?
C55 C56 1.400(16) . ?
C55 H55A 0.9500 . ?
C56 C57 1.386(14) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O1S C1S 1.51(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
N7 Ni1 N8 90.5(3) . . ?
N7 Ni1 O2 169.7(2) . . ?
N8 Ni1 O2 89.5(2) . . ?
N7 Ni1 O3 92.7(3) . . ?
N8 Ni1 O3 165.1(2) . . ?
O2 Ni1 O3 90.0(2) . . ?
N7 Ni1 O1 89.0(2) . . ?
N8 Ni1 O1 105.6(2) . . ?
O2 Ni1 O1 81.1(2) . . ?
O3 Ni1 O1 89.0(2) . . ?
N7 Ni1 O4 98.1(3) . . ?
N8 Ni1 O4 84.4(2) . . ?
O2 Ni1 O4 92.1(2) . . ?
O3 Ni1 O4 80.8(2) . . ?
O1 Ni1 O4 167.7(2) . . ?
N1 Ni2 O2 171.3(2) . . ?
N1 Ni2 O1 88.6(2) . . ?
O2 Ni2 O1 83.00(19) . . ?
N1 Ni2 O10 89.2(2) . . ?
O2 Ni2 O10 88.9(2) . . ?
O1 Ni2 O10 93.7(2) . . ?
N1 Ni2 N4 104.8(2) . . ?
O2 Ni2 N4 83.8(2) . . ?
O1 Ni2 N4 165.4(2) . . ?
O10 Ni2 N4 92.3(2) . . ?
N1 Ni2 O9 91.4(2) . . ?
O2 Ni2 O9 90.8(2) . . ?
O1 Ni2 O9 88.2(2) . . ?
O10 Ni2 O9 178.0(2) . . ?
N4 Ni2 O9 85.8(2) . . ?
C1 O1 Ni2 123.1(4) . . ?
C1 O1 Ni1 122.8(4) . . ?
Ni2 O1 Ni1 95.7(2) . . ?
C13 O2 Ni2 115.3(4) . . ?
C13 O2 Ni1 127.7(4) . . ?
Ni2 O2 Ni1 98.3(2) . . ?
C46 O3 Ni1 120.7(5) . . ?
N9 O4 Ni1 128.4(5) . . ?
C58 O9 Ni2 133.2(6) . . ?
C58 O9 H9C 113.4 . . ?
Ni2 O9 H9C 113.4 . . ?
C59 O10 Ni2 121.8(5) . . ?
C59 O10 H10C 119.1 . . ?
Ni2 O10 H10C 119.1 . . ?
N2 N1 C18 104.0(6) . . ?
N2 N1 Ni2 124.6(5) . . ?
C18 N1 Ni2 130.9(5) . . ?
N1 N2 N3 115.3(6) . . ?
N1 N2 C2 125.2(6) . . ?
N3 N2 C2 119.5(6) . . ?
C23 N3 N2 104.0(6) . . ?
N5 N4 C40 103.8(6) . . ?
N5 N4 Ni2 122.0(5) . . ?
C40 N4 Ni2 131.7(5) . . ?
N6 N5 N4 116.6(6) . . ?
N6 N5 C14 120.2(6) . . ?
N4 N5 C14 123.2(6) . . ?
N5 N6 C45 103.6(6) . . ?
C7 N7 C8 115.1(6) . . ?
C7 N7 Ni1 123.4(5) . . ?
C8 N7 Ni1 121.5(5) . . ?
C11 N8 C10 116.1(7) . . ?
C11 N8 Ni1 124.9(5) . . ?
C10 N8 Ni1 117.6(5) . . ?
O5 N9 O4 119.8(8) . . ?
O5 N9 C47 119.5(8) . . ?
O4 N9 C47 120.6(7) . . ?
O7 N10 O8 120.0(9) . . ?
O7 N10 C53 119.8(8) . . ?
O8 N10 C53 120.2(9) . . ?
O1 C1 C2 124.0(6) . . ?
O1 C1 C6 121.6(7) . . ?
C2 C1 C6 114.3(6) . . ?
C3 C2 C1 122.8(7) . . ?
C3 C2 N2 115.3(6) . . ?
C1 C2 N2 121.9(6) . . ?
C4 C3 C2 122.4(7) . . ?
C4 C3 H3B 118.8 . . ?
C2 C3 H3B 118.8 . . ?
C3 C4 C5 116.2(7) . . ?
C3 C4 C24 122.4(7) . . ?
C5 C4 C24 121.4(7) . . ?
C4 C5 C6 123.1(7) . . ?
C4 C5 H5A 118.5 . . ?
C6 C5 H5A 118.5 . . ?
C5 C6 C1 121.0(7) . . ?
C5 C6 C7 115.4(7) . . ?
C1 C6 C7 123.4(7) . . ?
N7 C7 C6 127.8(7) . . ?
N7 C7 H7A 116.1 . . ?
C6 C7 H7A 116.1 . . ?
N7 C8 C9 110.8(7) . . ?
N7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 115.4(7) . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
N8 C10 C9 110.4(7) . . ?
N8 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N8 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N8 C11 C12 127.7(7) . . ?
N8 C11 H11A 116.2 . . ?
C12 C11 H11A 116.2 . . ?
C17 C12 C13 120.5(7) . . ?
C17 C12 C11 117.1(7) . . ?
C13 C12 C11 122.3(7) . . ?
O2 C13 C14 121.5(7) . . ?
O2 C13 C12 124.2(6) . . ?
C14 C13 C12 114.3(7) . . ?
C15 C14 C13 123.5(7) . . ?
C15 C14 N5 118.1(6) . . ?
C13 C14 N5 118.3(6) . . ?
C14 C15 C16 122.8(7) . . ?
C14 C15 H15A 118.6 . . ?
C16 C15 H15A 118.6 . . ?
C15 C16 C17 114.9(7) . . ?
C15 C16 C32 123.9(7) . . ?
C17 C16 C32 121.2(7) . . ?
C12 C17 C16 123.5(7) . . ?
C12 C17 H17A 118.3 . . ?
C16 C17 H17A 118.3 . . ?
N1 C18 C19 130.5(7) . . ?
N1 C18 C23 107.1(6) . . ?
C19 C18 C23 122.4(7) . . ?
C20 C19 C18 116.4(7) . . ?
C20 C19 H19A 121.8 . . ?
C18 C19 H19A 121.8 . . ?
C19 C20 C21 121.8(8) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C22 C21 C20 121.9(7) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C21 C22 C23 117.9(8) . . ?
C21 C22 H22A 121.0 . . ?
C23 C22 H22A 121.0 . . ?
N3 C23 C22 130.7(7) . . ?
N3 C23 C18 109.6(7) . . ?
C22 C23 C18 119.7(7) . . ?
C25 C24 C27 114.6(8) . . ?
C25 C24 C26 104.3(8) . . ?
C27 C24 C26 103.9(7) . . ?
C25 C24 C4 111.9(7) . . ?
C27 C24 C4 112.2(7) . . ?
C26 C24 C4 109.1(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 C28 123.5(8) . . ?
C24 C27 H27A 106.5 . . ?
C28 C27 H27A 106.5 . . ?
C24 C27 H27B 106.5 . . ?
C28 C27 H27B 106.5 . . ?
H27A C27 H27B 106.5 . . ?
C31 C28 C29 105.8(13) . . ?
C31 C28 C30 106.8(15) . . ?
C29 C28 C30 111(2) . . ?
C31 C28 C27 113.9(9) . . ?
C29 C28 C27 105.2(11) . . ?
C30 C28 C27 113.5(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.3 . . ?
C28 C30 H30B 109.7 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.4 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C34 103.3(12) . . ?
C35 C32 C33 114.1(13) . . ?
C34 C32 C33 105.7(12) . . ?
C35 C32 C16 111.4(8) . . ?
C34 C32 C16 110.5(8) . . ?
C33 C32 C16 111.4(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 C36 128.1(15) . . ?
C32 C35 H35A 105.3 . . ?
C36 C35 H35A 105.3 . . ?
C32 C35 H35B 105.3 . . ?
C36 C35 H35B 105.3 . . ?
H35A C35 H35B 106.0 . . ?
C39 C36 C38 104(3) . . ?
C39 C36 C37 115(2) . . ?
C38 C36 C37 108.6(15) . . ?
C39 C36 C35 112.5(19) . . ?
C38 C36 C35 101.6(18) . . ?
C37 C36 C35 114.1(11) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 131.5(7) . . ?
N4 C40 C45 107.2(7) . . ?
C41 C40 C45 121.2(7) . . ?
C42 C41 C40 116.8(8) . . ?
C42 C41 H41A 121.6 . . ?
C40 C41 H41A 121.6 . . ?
C41 C42 C43 121.9(8) . . ?
C41 C42 H42A 119.1 . . ?
C43 C42 H42A 119.1 . . ?
C44 C43 C42 122.4(8) . . ?
C44 C43 H43A 118.8 . . ?
C42 C43 H43A 118.8 . . ?
C43 C44 C45 116.2(8) . . ?
C43 C44 H44A 121.9 . . ?
C45 C44 H44A 121.9 . . ?
N6 C45 C44 129.7(8) . . ?
N6 C45 C40 108.8(7) . . ?
C44 C45 C40 121.4(8) . . ?
O3 C46 C51 118.4(8) . . ?
O3 C46 C47 125.5(8) . . ?
C51 C46 C47 116.1(8) . . ?
C48 C47 N9 117.2(8) . . ?
C48 C47 C46 120.6(8) . . ?
N9 C47 C46 122.0(8) . . ?
C49 C48 C47 120.9(9) . . ?
C49 C48 H48A 119.6 . . ?
C47 C48 H48A 119.6 . . ?
C48 C49 C50 120.0(9) . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C49 C50 C51 120.5(9) . . ?
C49 C50 H50A 119.7 . . ?
C51 C50 H50A 119.7 . . ?
C50 C51 C46 121.8(9) . . ?
C50 C51 H51A 119.1 . . ?
C46 C51 H51A 119.1 . . ?
O6 C52 C57 122.3(9) . . ?
O6 C52 C53 122.0(9) . . ?
C57 C52 C53 115.7(9) . . ?
N10 C53 C54 115.4(9) . . ?
N10 C53 C52 123.8(9) . . ?
C54 C53 C52 120.8(9) . . ?
C55 C54 C53 121.0(10) . . ?
C55 C54 H54A 119.5 . . ?
C53 C54 H54A 119.5 . . ?
C54 C55 C56 118.6(10) . . ?
C54 C55 H55A 120.7 . . ?
C56 C55 H55A 120.7 . . ?
C57 C56 C55 120.7(10) . . ?
C57 C56 H56A 119.6 . . ?
C55 C56 H56A 119.6 . . ?
C56 C57 C52 123.2(10) . . ?
C56 C57 H57A 118.4 . . ?
C52 C57 H57A 118.4 . . ?
O9 C58 H58A 109.5 . . ?
O9 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O9 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O10 C59 H59A 109.5 . . ?
O10 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O10 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni2 O1 C1 -36.5(5) . . . . ?
O2 Ni2 O1 C1 146.0(5) . . . . ?
O10 Ni2 O1 C1 -125.6(5) . . . . ?
N4 Ni2 O1 C1 120.7(9) . . . . ?
O9 Ni2 O1 C1 55.0(5) . . . . ?
N1 Ni2 O1 Ni1 -172.1(2) . . . . ?
O2 Ni2 O1 Ni1 10.4(2) . . . . ?
O10 Ni2 O1 Ni1 98.8(2) . . . . ?
N4 Ni2 O1 Ni1 -14.9(10) . . . . ?
O9 Ni2 O1 Ni1 -80.6(2) . . . . ?
N7 Ni1 O1 C1 36.7(6) . . . . ?
N8 Ni1 O1 C1 126.9(5) . . . . ?
O2 Ni1 O1 C1 -146.2(6) . . . . ?
O3 Ni1 O1 C1 -56.0(5) . . . . ?
O4 Ni1 O1 C1 -89.2(11) . . . . ?
N7 Ni1 O1 Ni2 172.5(2) . . . . ?
N8 Ni1 O1 Ni2 -97.3(2) . . . . ?
O2 Ni1 O1 Ni2 -10.4(2) . . . . ?
O3 Ni1 O1 Ni2 79.8(2) . . . . ?
O4 Ni1 O1 Ni2 46.6(11) . . . . ?
N1 Ni2 O2 C13 111.3(16) . . . . ?
O1 Ni2 O2 C13 128.0(5) . . . . ?
O10 Ni2 O2 C13 34.2(5) . . . . ?
N4 Ni2 O2 C13 -58.2(5) . . . . ?
O9 Ni2 O2 C13 -143.9(5) . . . . ?
N1 Ni2 O2 Ni1 -27.5(17) . . . . ?
O1 Ni2 O2 Ni1 -10.8(2) . . . . ?
O10 Ni2 O2 Ni1 -104.6(2) . . . . ?
N4 Ni2 O2 Ni1 163.0(3) . . . . ?
O9 Ni2 O2 Ni1 77.3(2) . . . . ?
N7 Ni1 O2 C13 -104.4(14) . . . . ?
N8 Ni1 O2 C13 -14.7(6) . . . . ?
O3 Ni1 O2 C13 150.4(6) . . . . ?
O1 Ni1 O2 C13 -120.7(6) . . . . ?
O4 Ni1 O2 C13 69.6(6) . . . . ?
N7 Ni1 O2 Ni2 26.7(15) . . . . ?
N8 Ni1 O2 Ni2 116.4(3) . . . . ?
O3 Ni1 O2 Ni2 -78.5(2) . . . . ?
O1 Ni1 O2 Ni2 10.5(2) . . . . ?
O4 Ni1 O2 Ni2 -159.2(2) . . . . ?
N7 Ni1 O3 C46 51.5(6) . . . . ?
N8 Ni1 O3 C46 -50.6(12) . . . . ?
O2 Ni1 O3 C46 -138.4(6) . . . . ?
O1 Ni1 O3 C46 140.5(6) . . . . ?
O4 Ni1 O3 C46 -46.3(6) . . . . ?
N7 Ni1 O4 N9 -51.1(8) . . . . ?
N8 Ni1 O4 N9 -140.8(8) . . . . ?
O2 Ni1 O4 N9 130.0(8) . . . . ?
O3 Ni1 O4 N9 40.3(8) . . . . ?
O1 Ni1 O4 N9 73.9(13) . . . . ?
N1 Ni2 O9 C58 0.2(8) . . . . ?
O2 Ni2 O9 C58 -171.3(8) . . . . ?
O1 Ni2 O9 C58 -88.3(8) . . . . ?
O10 Ni2 O9 C58 108(6) . . . . ?
N4 Ni2 O9 C58 105.0(8) . . . . ?
N1 Ni2 O10 C59 -42.1(6) . . . . ?
O2 Ni2 O10 C59 129.4(6) . . . . ?
O1 Ni2 O10 C59 46.5(6) . . . . ?
N4 Ni2 O10 C59 -146.9(6) . . . . ?
O9 Ni2 O10 C59 -150(6) . . . . ?
O2 Ni2 N1 N2 34(2) . . . . ?
O1 Ni2 N1 N2 17.6(6) . . . . ?
O10 Ni2 N1 N2 111.3(6) . . . . ?
N4 Ni2 N1 N2 -156.6(6) . . . . ?
O9 Ni2 N1 N2 -70.6(6) . . . . ?
O2 Ni2 N1 C18 -136.3(14) . . . . ?
O1 Ni2 N1 C18 -152.9(7) . . . . ?
O10 Ni2 N1 C18 -59.2(7) . . . . ?
N4 Ni2 N1 C18 32.9(7) . . . . ?
O9 Ni2 N1 C18 118.9(7) . . . . ?
C18 N1 N2 N3 -0.9(9) . . . . ?
Ni2 N1 N2 N3 -173.5(5) . . . . ?
C18 N1 N2 C2 179.1(7) . . . . ?
Ni2 N1 N2 C2 6.5(10) . . . . ?
N1 N2 N3 C23 0.6(9) . . . . ?
C2 N2 N3 C23 -179.5(7) . . . . ?
N1 Ni2 N4 N5 -154.7(6) . . . . ?
O2 Ni2 N4 N5 23.6(6) . . . . ?
O1 Ni2 N4 N5 48.9(12) . . . . ?
O10 Ni2 N4 N5 -65.0(6) . . . . ?
O9 Ni2 N4 N5 114.9(6) . . . . ?
N1 Ni2 N4 C40 46.2(7) . . . . ?
O2 Ni2 N4 C40 -135.4(7) . . . . ?
O1 Ni2 N4 C40 -110.2(10) . . . . ?
O10 Ni2 N4 C40 136.0(7) . . . . ?
O9 Ni2 N4 C40 -44.2(7) . . . . ?
C40 N4 N5 N6 -0.3(8) . . . . ?
Ni2 N4 N5 N6 -164.3(5) . . . . ?
C40 N4 N5 C14 179.7(7) . . . . ?
Ni2 N4 N5 C14 15.7(9) . . . . ?
N4 N5 N6 C45 0.3(8) . . . . ?
C14 N5 N6 C45 -179.7(7) . . . . ?
N8 Ni1 N7 C7 -128.3(7) . . . . ?
O2 Ni1 N7 C7 -38.7(17) . . . . ?
O3 Ni1 N7 C7 66.2(7) . . . . ?
O1 Ni1 N7 C7 -22.7(7) . . . . ?
O4 Ni1 N7 C7 147.3(6) . . . . ?
N8 Ni1 N7 C8 50.6(6) . . . . ?
O2 Ni1 N7 C8 140.2(12) . . . . ?
O3 Ni1 N7 C8 -114.9(6) . . . . ?
O1 Ni1 N7 C8 156.2(6) . . . . ?
O4 Ni1 N7 C8 -33.8(6) . . . . ?
N7 Ni1 N8 C11 -169.9(7) . . . . ?
O2 Ni1 N8 C11 20.4(7) . . . . ?
O3 Ni1 N8 C11 -67.5(12) . . . . ?
O1 Ni1 N8 C11 101.0(7) . . . . ?
O4 Ni1 N8 C11 -71.8(7) . . . . ?
N7 Ni1 N8 C10 -4.3(6) . . . . ?
O2 Ni1 N8 C10 -174.0(6) . . . . ?
O3 Ni1 N8 C10 98.1(11) . . . . ?
O1 Ni1 N8 C10 -93.4(6) . . . . ?
O4 Ni1 N8 C10 93.8(6) . . . . ?
Ni1 O4 N9 O5 163.0(8) . . . . ?
Ni1 O4 N9 C47 -16.5(13) . . . . ?
Ni2 O1 C1 C2 32.2(9) . . . . ?
Ni1 O1 C1 C2 156.3(6) . . . . ?
Ni2 O1 C1 C6 -152.5(5) . . . . ?
Ni1 O1 C1 C6 -28.4(9) . . . . ?
O1 C1 C2 C3 -178.5(7) . . . . ?
C6 C1 C2 C3 5.9(11) . . . . ?
O1 C1 C2 N2 2.2(11) . . . . ?
C6 C1 C2 N2 -173.4(6) . . . . ?
N1 N2 C2 C3 157.1(7) . . . . ?
N3 N2 C2 C3 -22.8(10) . . . . ?
N1 N2 C2 C1 -23.5(11) . . . . ?
N3 N2 C2 C1 156.5(7) . . . . ?
C1 C2 C3 C4 -4.7(12) . . . . ?
N2 C2 C3 C4 174.6(7) . . . . ?
C2 C3 C4 C5 0.6(12) . . . . ?
C2 C3 C4 C24 -179.1(8) . . . . ?
C3 C4 C5 C6 1.9(12) . . . . ?
C24 C4 C5 C6 -178.4(8) . . . . ?
C4 C5 C6 C1 -0.4(12) . . . . ?
C4 C5 C6 C7 -176.1(8) . . . . ?
O1 C1 C6 C5 -179.1(7) . . . . ?
C2 C1 C6 C5 -3.4(11) . . . . ?
O1 C1 C6 C7 -3.8(11) . . . . ?
C2 C1 C6 C7 171.9(7) . . . . ?
C8 N7 C7 C6 -177.5(8) . . . . ?
Ni1 N7 C7 C6 1.5(12) . . . . ?
C5 C6 C7 N7 -164.7(8) . . . . ?
C1 C6 C7 N7 19.8(13) . . . . ?
C7 N7 C8 C9 142.2(8) . . . . ?
Ni1 N7 C8 C9 -36.8(10) . . . . ?
N7 C8 C9 C10 -29.8(11) . . . . ?
C11 N8 C10 C9 117.1(8) . . . . ?
Ni1 N8 C10 C9 -49.8(8) . . . . ?
C8 C9 C10 N8 78.1(9) . . . . ?
C10 N8 C11 C12 178.4(8) . . . . ?
Ni1 N8 C11 C12 -15.8(12) . . . . ?
N8 C11 C12 C17 -179.0(8) . . . . ?
N8 C11 C12 C13 -2.9(13) . . . . ?
Ni2 O2 C13 C14 58.0(8) . . . . ?
Ni1 O2 C13 C14 -177.5(5) . . . . ?
Ni2 O2 C13 C12 -121.4(6) . . . . ?
Ni1 O2 C13 C12 3.1(10) . . . . ?
C17 C12 C13 O2 -174.2(7) . . . . ?
C11 C12 C13 O2 9.8(11) . . . . ?
C17 C12 C13 C14 6.4(10) . . . . ?
C11 C12 C13 C14 -169.6(7) . . . . ?
O2 C13 C14 C15 176.1(7) . . . . ?
C12 C13 C14 C15 -4.5(11) . . . . ?
O2 C13 C14 N5 -4.4(10) . . . . ?
C12 C13 C14 N5 175.0(6) . . . . ?
N6 N5 C14 C15 -36.5(10) . . . . ?
N4 N5 C14 C15 143.5(7) . . . . ?
N6 N5 C14 C13 144.0(7) . . . . ?
N4 N5 C14 C13 -36.0(10) . . . . ?
C13 C14 C15 C16 -1.3(12) . . . . ?
N5 C14 C15 C16 179.2(7) . . . . ?
C14 C15 C16 C17 5.0(12) . . . . ?
C14 C15 C16 C32 -174.3(8) . . . . ?
C13 C12 C17 C16 -3.0(12) . . . . ?
C11 C12 C17 C16 173.3(8) . . . . ?
C15 C16 C17 C12 -2.8(12) . . . . ?
C32 C16 C17 C12 176.5(8) . . . . ?
N2 N1 C18 C19 -178.2(8) . . . . ?
Ni2 N1 C18 C19 -6.3(13) . . . . ?
N2 N1 C18 C23 0.8(8) . . . . ?
Ni2 N1 C18 C23 172.8(5) . . . . ?
N1 C18 C19 C20 179.4(8) . . . . ?
C23 C18 C19 C20 0.5(12) . . . . ?
C18 C19 C20 C21 0.8(12) . . . . ?
C19 C20 C21 C22 -1.5(14) . . . . ?
C20 C21 C22 C23 0.8(13) . . . . ?
N2 N3 C23 C22 179.7(8) . . . . ?
N2 N3 C23 C18 0.0(8) . . . . ?
C21 C22 C23 N3 -179.3(8) . . . . ?
C21 C22 C23 C18 0.4(12) . . . . ?
N1 C18 C23 N3 -0.5(9) . . . . ?
C19 C18 C23 N3 178.6(7) . . . . ?
N1 C18 C23 C22 179.7(7) . . . . ?
C19 C18 C23 C22 -1.1(12) . . . . ?
C3 C4 C24 C25 12.2(13) . . . . ?
C5 C4 C24 C25 -167.5(9) . . . . ?
C3 C4 C24 C27 -118.3(9) . . . . ?
C5 C4 C24 C27 62.1(11) . . . . ?
C3 C4 C24 C26 127.1(9) . . . . ?
C5 C4 C24 C26 -52.5(11) . . . . ?
C25 C24 C27 C28 -68.8(11) . . . . ?
C26 C24 C27 C28 178.1(9) . . . . ?
C4 C24 C27 C28 60.3(11) . . . . ?
C24 C27 C28 C31 -68.6(14) . . . . ?
C24 C27 C28 C29 176.0(15) . . . . ?
C24 C27 C28 C30 54(2) . . . . ?
C15 C16 C32 C35 104.9(13) . . . . ?
C17 C16 C32 C35 -74.4(13) . . . . ?
C15 C16 C32 C34 -141.0(12) . . . . ?
C17 C16 C32 C34 39.7(14) . . . . ?
C15 C16 C32 C33 -23.8(14) . . . . ?
C17 C16 C32 C33 156.9(12) . . . . ?
C34 C32 C35 C36 -174.6(15) . . . . ?
C33 C32 C35 C36 71.1(19) . . . . ?
C16 C32 C35 C36 -56(2) . . . . ?
C32 C35 C36 C39 -75(3) . . . . ?
C32 C35 C36 C38 174(2) . . . . ?
C32 C35 C36 C37 57(2) . . . . ?
N5 N4 C40 C41 179.5(8) . . . . ?
Ni2 N4 C40 C41 -18.7(13) . . . . ?
N5 N4 C40 C45 0.1(8) . . . . ?
Ni2 N4 C40 C45 161.9(5) . . . . ?
N4 C40 C41 C42 178.1(8) . . . . ?
C45 C40 C41 C42 -2.7(13) . . . . ?
C40 C41 C42 C43 1.5(14) . . . . ?
C41 C42 C43 C44 -1.1(15) . . . . ?
C42 C43 C44 C45 1.7(14) . . . . ?
N5 N6 C45 C44 176.7(8) . . . . ?
N5 N6 C45 C40 -0.2(8) . . . . ?
C43 C44 C45 N6 -179.3(8) . . . . ?
C43 C44 C45 C40 -2.8(12) . . . . ?
N4 C40 C45 N6 0.1(9) . . . . ?
C41 C40 C45 N6 -179.4(7) . . . . ?
N4 C40 C45 C44 -177.1(7) . . . . ?
C41 C40 C45 C44 3.4(12) . . . . ?
Ni1 O3 C46 C51 -143.3(6) . . . . ?
Ni1 O3 C46 C47 36.1(11) . . . . ?
O5 N9 C47 C48 -11.2(14) . . . . ?
O4 N9 C47 C48 168.2(8) . . . . ?
O5 N9 C47 C46 164.2(10) . . . . ?
O4 N9 C47 C46 -16.4(14) . . . . ?
O3 C46 C47 C48 -178.7(8) . . . . ?
C51 C46 C47 C48 0.7(12) . . . . ?
O3 C46 C47 N9 6.0(13) . . . . ?
C51 C46 C47 N9 -174.6(8) . . . . ?
N9 C47 C48 C49 177.8(8) . . . . ?
C46 C47 C48 C49 2.3(14) . . . . ?
C47 C48 C49 C50 -4.0(14) . . . . ?
C48 C49 C50 C51 2.6(14) . . . . ?
C49 C50 C51 C46 0.6(14) . . . . ?
O3 C46 C51 C50 177.4(8) . . . . ?
C47 C46 C51 C50 -2.1(13) . . . . ?
O7 N10 C53 C54 168.6(8) . . . . ?
O8 N10 C53 C54 -12.8(12) . . . . ?
O7 N10 C53 C52 -9.0(13) . . . . ?
O8 N10 C53 C52 169.6(8) . . . . ?
O6 C52 C53 N10 -3.4(14) . . . . ?
C57 C52 C53 N10 179.6(8) . . . . ?
O6 C52 C53 C54 179.1(9) . . . . ?
C57 C52 C53 C54 2.1(13) . . . . ?
N10 C53 C54 C55 -179.9(9) . . . . ?
C52 C53 C54 C55 -2.2(14) . . . . ?
C53 C54 C55 C56 1.0(16) . . . . ?
C54 C55 C56 C57 0.1(16) . . . . ?
C55 C56 C57 C52 -0.2(17) . . . . ?
O6 C52 C57 C56 -178.0(10) . . . . ?
C53 C52 C57 C56 -0.9(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.44
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.166
####################################################################### 
# 
# 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_wn11_0m
_database_code_depnum_ccdc_archive 'CCDC 1910844'
loop_
_audit_author_name
_audit_author_address
'Su Yu CHIA'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H70 Cl2 N12 Ni2 O14'
_chemical_formula_weight         1371.60

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           Triclinic
_symmetry_space_group_name_H-M   ' P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.9818(8)
_cell_length_b                   14.4796(8)
_cell_length_c                   17.1256(12)
_cell_angle_alpha                104.692(2)
_cell_angle_beta                 96.273(2)
_cell_angle_gamma                90.903(2)
_cell_volume                     3092.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      26.43

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7635
_exptl_absorpt_correction_T_max  0.9338
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            54678
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         26.46
_reflns_number_total             12715
_reflns_number_gt                9158
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0906P)²+13.9700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12715
_refine_ls_number_parameters     879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.2060
_refine_ls_wR_factor_gt          0.1786
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.75090(4) 0.78686(4) 0.79592(3) 0.01882(16) Uani 1 1 d . . .
Ni2 Ni 0.57446(4) 0.80372(4) 0.66765(3) 0.01664(15) Uani 1 1 d . . .
O1 O 0.6879(2) 0.8900(2) 0.74441(18) 0.0184(6) Uani 1 1 d . . .
O2 O 0.6368(2) 0.7024(2) 0.72014(18) 0.0198(6) Uani 1 1 d . . .
O3 O 0.8412(2) 0.7589(2) 0.70183(19) 0.0232(7) Uani 1 1 d . . .
O4 O 0.9117(4) 0.8400(3) 0.5862(3) 0.0489(11) Uani 1 1 d . . .
O5 O 1.0772(4) 0.8402(4) 0.6173(4) 0.0804(18) Uani 1 1 d . . .
O6 O 1.1092(5) 0.4052(5) 0.5988(4) 0.095(2) Uani 1 1 d . . .
O7 O 1.1729(4) 0.4995(4) 0.5325(4) 0.087(2) Uani 1 1 d . . .
O8 O 0.4716(2) 0.8233(2) 0.75600(19) 0.0225(7) Uani 1 1 d . . .
O9 O 0.2853(3) 0.7226(3) 0.6928(3) 0.0426(10) Uani 1 1 d . . .
O10 O 0.1764(3) 0.7621(3) 0.7816(3) 0.0463(10) Uani 1 1 d . . .
O11 O 0.1220(3) 1.0972(3) 0.8739(3) 0.0404(9) Uani 1 1 d . . .
O12 O 0.2462(3) 1.2011(3) 0.8800(3) 0.0451(10) Uani 1 1 d . . .
O13 O 0.6318(3) 0.8392(2) 0.8759(2) 0.0286(8) Uani 1 1 d . . .
H13A H 0.5975 0.8834 0.8625 0.034 Uiso 1 1 d R . .
O14 O 0.6863(2) 0.7807(2) 0.58566(18) 0.0210(7) Uani 1 1 d . . .
H14A H 0.7300 0.8268 0.5906 0.025 Uiso 1 1 d R . .
N1 N 0.5318(3) 0.9250(2) 0.6325(2) 0.0181(7) Uani 1 1 d . . .
N2 N 0.5970(3) 1.0009(3) 0.6391(2) 0.0187(8) Uani 1 1 d . . .
N3 N 0.5537(3) 1.0753(3) 0.6191(2) 0.0233(8) Uani 1 1 d . . .
N4 N 0.4777(3) 0.6959(3) 0.5945(2) 0.0192(8) Uani 1 1 d . . .
N5 N 0.4573(3) 0.6139(3) 0.6138(2) 0.0204(8) Uani 1 1 d . . .
N6 N 0.4045(3) 0.5467(3) 0.5553(2) 0.0236(8) Uani 1 1 d . . .
N7 N 0.8640(3) 0.8812(3) 0.8586(2) 0.0245(8) Uani 1 1 d . . .
N8 N 0.7823(3) 0.6842(3) 0.8556(2) 0.0248(9) Uani 1 1 d . . .
N9 N 0.9908(4) 0.8032(4) 0.6089(3) 0.0426(12) Uani 1 1 d . . .
N10 N 1.1139(5) 0.4804(5) 0.5801(4) 0.0630(18) Uani 1 1 d . . .
N11 N 0.2511(3) 0.7794(3) 0.7482(3) 0.0318(10) Uani 1 1 d . . .
N12 N 0.2109(3) 1.1175(3) 0.8630(3) 0.0313(10) Uani 1 1 d . . .
C1 C 0.7438(3) 0.9566(3) 0.7260(3) 0.0187(9) Uani 1 1 d . . .
C2 C 0.7050(3) 1.0098(3) 0.6708(3) 0.0183(9) Uani 1 1 d . . .
C3 C 0.7656(3) 1.0788(3) 0.6504(3) 0.0213(9) Uani 1 1 d . . .
H3B H 0.7365 1.1106 0.6117 0.026 Uiso 1 1 calc R . .
C4 C 0.8676(3) 1.1020(3) 0.6856(3) 0.0223(9) Uani 1 1 d . A .
C5 C 0.9048(4) 1.0521(3) 0.7408(3) 0.0257(10) Uani 1 1 d . . .
H5A H 0.9745 1.0656 0.7652 0.031 Uiso 1 1 calc R . .
C6 C 0.8467(3) 0.9831(3) 0.7633(3) 0.0226(10) Uani 1 1 d . . .
C7 C 0.8973(4) 0.9477(3) 0.8295(3) 0.0271(10) Uani 1 1 d . . .
H7A H 0.9628 0.9774 0.8540 0.033 Uiso 1 1 calc R . .
C8 C 0.9306(4) 0.8620(4) 0.9275(3) 0.0356(12) Uani 1 1 d . . .
H8A H 0.8936 0.8771 0.9764 0.043 Uiso 1 1 calc R . .
H8B H 0.9944 0.9040 0.9391 0.043 Uiso 1 1 calc R . .
C9 C 0.9600(4) 0.7585(4) 0.9094(3) 0.0332(12) Uani 1 1 d . . .
H9A H 0.9807 0.7396 0.8538 0.040 Uiso 1 1 calc R . .
H9B H 1.0211 0.7530 0.9477 0.040 Uiso 1 1 calc R . .
C10 C 0.8749(4) 0.6895(4) 0.9156(3) 0.0347(12) Uani 1 1 d . . .
H10A H 0.9029 0.6250 0.9081 0.042 Uiso 1 1 calc R . .
H10B H 0.8535 0.7088 0.9710 0.042 Uiso 1 1 calc R . .
C11 C 0.7150(4) 0.6186(3) 0.8539(3) 0.0250(10) Uani 1 1 d . . .
H11A H 0.7313 0.5808 0.8911 0.030 Uiso 1 1 calc R . .
C12 C 0.6158(4) 0.5938(3) 0.8023(3) 0.0214(9) Uani 1 1 d . . .
C13 C 0.5824(3) 0.6343(3) 0.7372(3) 0.0192(9) Uani 1 1 d . . .
C14 C 0.4888(4) 0.5924(3) 0.6896(3) 0.0210(9) Uani 1 1 d . . .
C15 C 0.4296(4) 0.5236(3) 0.7097(3) 0.0247(10) Uani 1 1 d . . .
H15A H 0.3659 0.5004 0.6772 0.030 Uiso 1 1 calc R . .
C16 C 0.4602(4) 0.4869(3) 0.7762(3) 0.0246(10) Uani 1 1 d . . .
C17 C 0.5550(4) 0.5216(3) 0.8194(3) 0.0261(10) Uani 1 1 d . . .
H17A H 0.5805 0.4953 0.8629 0.031 Uiso 1 1 calc R . .
C18 C 0.4381(3) 0.9541(3) 0.6067(3) 0.0192(9) Uani 1 1 d . . .
C19 C 0.3379(4) 0.9089(3) 0.5938(3) 0.0234(10) Uani 1 1 d . . .
H19A H 0.3267 0.8466 0.6007 0.028 Uiso 1 1 calc R . .
C20 C 0.2583(4) 0.9603(3) 0.5707(3) 0.0247(10) Uani 1 1 d . . .
H20A H 0.1896 0.9332 0.5629 0.030 Uiso 1 1 calc R . .
C21 C 0.2735(4) 1.0526(4) 0.5579(3) 0.0293(11) Uani 1 1 d . . .
H21A H 0.2154 1.0840 0.5398 0.035 Uiso 1 1 calc R . .
C22 C 0.3685(4) 1.0968(4) 0.5710(3) 0.0290(11) Uani 1 1 d . . .
H22A H 0.3783 1.1586 0.5628 0.035 Uiso 1 1 calc R . .
C23 C 0.4526(3) 1.0470(3) 0.5972(3) 0.0213(9) Uani 1 1 d . . .
C24 C 0.9359(4) 1.1803(3) 0.6685(3) 0.0253(10) Uani 1 1 d . . .
C25 C 0.8767(6) 1.2361(6) 0.6107(5) 0.0238(16) Uani 0.60 1 d P A 1
H25A H 0.8033 1.2284 0.6119 0.036 Uiso 0.60 1 d PR A 1
H25B H 0.8974 1.3028 0.6288 0.036 Uiso 0.60 1 d PR A 1
H25C H 0.8930 1.2110 0.5563 0.036 Uiso 0.60 1 d PR A 1
C25' C 0.9223(13) 1.1791(13) 0.5826(11) 0.049(4) Uani 0.40 1 d P A 2
H25D H 0.8505 1.1873 0.5667 0.073 Uiso 0.40 1 d PR A 2
H25E H 0.9638 1.2303 0.5741 0.073 Uiso 0.40 1 d PR A 2
H25F H 0.9428 1.1192 0.5506 0.073 Uiso 0.40 1 d PR A 2
C26 C 1.0224(7) 1.1285(7) 0.6214(6) 0.037(2) Uani 0.60 1 d P A 1
H26A H 0.9943 1.0993 0.5663 0.056 Uiso 0.60 1 d PR A 1
H26B H 1.0775 1.1738 0.6219 0.056 Uiso 0.60 1 d PR A 1
H26C H 1.0490 1.0803 0.6466 0.056 Uiso 0.60 1 d PR A 1
C26' C 1.0561(11) 1.1672(12) 0.6924(9) 0.041(3) Uani 0.40 1 d P A 2
H26D H 1.0634 1.1282 0.7302 0.062 Uiso 0.40 1 d PR A 2
H26E H 1.0864 1.1367 0.6443 0.062 Uiso 0.40 1 d PR A 2
H26F H 1.0908 1.2285 0.7168 0.062 Uiso 0.40 1 d PR A 2
C27 C 0.9870(6) 1.2486(6) 0.7460(5) 0.0265(17) Uani 0.60 1 d P A 1
H27A H 1.0323 1.2924 0.7307 0.032 Uiso 0.60 1 d PR A 1
H27B H 1.0300 1.2118 0.7748 0.032 Uiso 0.60 1 d PR A 1
C27' C 0.9099(11) 1.2820(10) 0.7194(9) 0.036(3) Uani 0.40 1 d P A 2
H27C H 0.8404 1.2921 0.6989 0.043 Uiso 0.40 1 d PR A 2
H27D H 0.9541 1.3270 0.7047 0.043 Uiso 0.40 1 d PR A 2
C28 C 0.9149(7) 1.3123(4) 0.8108(4) 0.0541(18) Uani 1 1 d . . .
C29 C 0.8073(15) 1.2714(11) 0.8205(8) 0.061(5) Uani 0.60 1 d P A 1
H29A H 0.7760 1.3181 0.8603 0.092 Uiso 0.60 1 d PR A 1
H29B H 0.7638 1.2577 0.7695 0.092 Uiso 0.60 1 d PR A 1
H29C H 0.8154 1.2139 0.8383 0.092 Uiso 0.60 1 d PR A 1
C29' C 0.854(3) 1.390(4) 0.815(3) 0.26(4) Uani 0.40 1 d P A 2
H29D H 0.8140 1.4141 0.8591 0.386 Uiso 0.40 1 d PR A 2
H29E H 0.9082 1.4364 0.8158 0.386 Uiso 0.40 1 d PR A 2
H29F H 0.8092 1.3797 0.7642 0.386 Uiso 0.40 1 d PR A 2
C30 C 0.9854(13) 1.3061(13) 0.8748(11) 0.074(5) Uani 0.60 1 d P A 1
H30A H 0.9611 1.3401 0.9246 0.111 Uiso 0.60 1 d PR A 1
H30B H 0.9942 1.2405 0.8752 0.111 Uiso 0.60 1 d PR A 1
H30C H 1.0507 1.3346 0.8695 0.111 Uiso 0.60 1 d PR A 1
C30' C 0.858(5) 1.251(3) 0.852(3) 0.23(4) Uani 0.40 1 d P A 2
H30D H 0.8151 1.2872 0.8897 0.350 Uiso 0.40 1 d PR A 2
H30E H 0.8157 1.2051 0.8099 0.350 Uiso 0.40 1 d PR A 2
H30F H 0.9070 1.2177 0.8802 0.350 Uiso 0.40 1 d PR A 2
C31 C 0.9029(12) 1.4143(9) 0.8011(14) 0.101(8) Uani 0.60 1 d P A 1
H31A H 0.8591 1.4424 0.8417 0.152 Uiso 0.60 1 d PR A 1
H31B H 0.9681 1.4501 0.8118 0.152 Uiso 0.60 1 d PR A 1
H31C H 0.8699 1.4153 0.7484 0.152 Uiso 0.60 1 d PR A 1
C31' C 0.999(3) 1.363(2) 0.8825(19) 0.123(16) Uani 0.40 1 d P A 2
H31D H 0.9683 1.4034 0.9265 0.185 Uiso 0.40 1 d PR A 2
H31E H 1.0344 1.3133 0.9013 0.185 Uiso 0.40 1 d PR A 2
H31F H 1.0473 1.3996 0.8629 0.185 Uiso 0.40 1 d PR A 2
C32 C 0.3907(4) 0.4136(4) 0.7989(3) 0.0314(11) Uani 1 1 d . . .
C33 C 0.4484(7) 0.3662(7) 0.8574(7) 0.109(4) Uani 1 1 d . . .
H33A H 0.5027 0.3283 0.8308 0.163 Uiso 1 1 d R . .
H33B H 0.4004 0.3242 0.8744 0.163 Uiso 1 1 d R . .
H33C H 0.4802 0.4148 0.9052 0.163 Uiso 1 1 d R . .
C34 C 0.3485(8) 0.3374(5) 0.7233(5) 0.080(3) Uani 1 1 d . . .
H34A H 0.4063 0.3067 0.6960 0.120 Uiso 1 1 calc R . .
H34B H 0.3053 0.3667 0.6865 0.120 Uiso 1 1 calc R . .
H34C H 0.3066 0.2893 0.7386 0.120 Uiso 1 1 calc R . .
C35 C 0.2941(10) 0.4597(6) 0.8309(9) 0.138(6) Uani 1 1 d . . .
H35A H 0.2535 0.4706 0.7819 0.166 Uiso 1 1 calc R . .
H35B H 0.2560 0.4070 0.8442 0.166 Uiso 1 1 calc R . .
C36 C 0.2757(5) 0.5424(5) 0.8944(4) 0.0487(15) Uani 1 1 d . . .
C37 C 0.3504(7) 0.6286(5) 0.9058(6) 0.083(3) Uani 1 1 d . . .
H37A H 0.3237 0.6846 0.9418 0.124 Uiso 1 1 calc R . .
H37B H 0.3567 0.6412 0.8529 0.124 Uiso 1 1 calc R . .
H37C H 0.4186 0.6151 0.9299 0.124 Uiso 1 1 calc R . .
C38 C 0.2706(13) 0.5148(12) 0.9733(6) 0.178(8) Uani 1 1 d . . .
H38A H 0.2296 0.4546 0.9627 0.267 Uiso 1 1 d R . .
H38B H 0.2377 0.5651 1.0110 0.267 Uiso 1 1 d R . .
H38C H 0.3408 0.5068 0.9975 0.267 Uiso 1 1 d R . .
C39 C 0.1717(9) 0.5733(12) 0.8775(16) 0.246(14) Uani 1 1 d . . .
H39A H 0.1220 0.5355 0.8971 0.369 Uiso 1 1 calc R . .
H39B H 0.1550 0.5642 0.8188 0.369 Uiso 1 1 calc R . .
H39C H 0.1681 0.6411 0.9052 0.369 Uiso 1 1 calc R . .
C40 C 0.4350(3) 0.6799(3) 0.5165(3) 0.0206(9) Uani 1 1 d . . .
C41 C 0.4337(4) 0.7375(3) 0.4615(3) 0.0237(10) Uani 1 1 d . . .
H41A H 0.4636 0.8007 0.4772 0.028 Uiso 1 1 calc R . .
C42 C 0.3876(4) 0.6984(4) 0.3848(3) 0.0294(11) Uani 1 1 d . . .
H42A H 0.3867 0.7351 0.3459 0.035 Uiso 1 1 calc R . .
C43 C 0.3404(4) 0.6042(4) 0.3603(3) 0.0336(12) Uani 1 1 d . . .
H43A H 0.3093 0.5799 0.3059 0.040 Uiso 1 1 calc R . .
C44 C 0.3390(4) 0.5485(3) 0.4136(3) 0.0299(11) Uani 1 1 d . . .
H44A H 0.3064 0.4863 0.3977 0.036 Uiso 1 1 calc R . .
C45 C 0.3876(4) 0.5868(3) 0.4927(3) 0.0239(10) Uani 1 1 d . . .
C46 C 0.9029(4) 0.6937(3) 0.6728(3) 0.0236(10) Uani 1 1 d . . .
C47 C 0.9810(4) 0.7101(4) 0.6252(3) 0.0304(11) Uani 1 1 d . . .
C48 C 1.0515(4) 0.6426(4) 0.5956(4) 0.0404(14) Uani 1 1 d . . .
H48A H 1.1039 0.6568 0.5653 0.048 Uiso 1 1 calc R . .
C49 C 1.0431(4) 0.5547(4) 0.6116(4) 0.0426(15) Uani 1 1 d . . .
C50 C 0.9678(5) 0.5336(4) 0.6563(4) 0.0433(14) Uani 1 1 d . . .
H50A H 0.9627 0.4716 0.6652 0.052 Uiso 1 1 calc R . .
C51 C 0.9003(4) 0.6010(4) 0.6878(3) 0.0322(11) Uani 1 1 d . . .
H51A H 0.8510 0.5860 0.7203 0.039 Uiso 1 1 calc R . .
C52 C 0.4089(4) 0.8913(3) 0.7761(3) 0.0232(10) Uani 1 1 d . . .
C53 C 0.2998(4) 0.8760(3) 0.7774(3) 0.0253(10) Uani 1 1 d . . .
C54 C 0.2357(4) 0.9485(4) 0.8055(3) 0.0263(10) Uani 1 1 d . . .
H54A H 0.1642 0.9353 0.8073 0.032 Uiso 1 1 calc R . .
C55 C 0.2775(4) 1.0413(4) 0.8310(3) 0.0274(10) Uani 1 1 d . . .
C56 C 0.3821(4) 1.0623(4) 0.8294(3) 0.0266(10) Uani 1 1 d . . .
H56A H 0.4092 1.1265 0.8461 0.032 Uiso 1 1 calc R . .
C57 C 0.4456(4) 0.9881(3) 0.8029(3) 0.0274(10) Uani 1 1 d . . .
H57A H 0.5172 1.0025 0.8027 0.033 Uiso 1 1 calc R . .
C58 C 0.5997(6) 0.8153(5) 0.9452(4) 0.0496(16) Uani 1 1 d . . .
H58A H 0.5635 0.8686 0.9764 0.074 Uiso 1 1 calc R . .
H58B H 0.6606 0.8024 0.9794 0.074 Uiso 1 1 calc R . .
H58C H 0.5529 0.7582 0.9278 0.074 Uiso 1 1 calc R . .
C59 C 0.6980(4) 0.6963(4) 0.5221(3) 0.0327(12) Uani 1 1 d . . .
H59A H 0.7582 0.7057 0.4946 0.049 Uiso 1 1 calc R . .
H59B H 0.6354 0.6840 0.4827 0.049 Uiso 1 1 calc R . .
H59C H 0.7082 0.6416 0.5455 0.049 Uiso 1 1 calc R . .
C1S C 0.6923(9) 1.0738(7) 0.9344(8) 0.114(4) Uani 1 1 d . . .
H1SA H 0.6395 1.0347 0.9508 0.137 Uiso 1 1 calc R B 1
H1SB H 0.7199 1.0325 0.8865 0.137 Uiso 1 1 calc R B 1
Cl1S Cl 0.6284(2) 1.1684(2) 0.9029(2) 0.1177(11) Uani 1 1 d . C .
Cl2S Cl 0.7849(5) 1.1014(3) 1.0066(2) 0.143(2) Uani 0.70 1 d P C 1
Cl3S Cl 0.6089(8) 1.0760(7) 1.0036(6) 0.105(3) Uani 0.30 1 d P C 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 N7 2.006(4) . ?
Ni1 O2 2.022(3) . ?
Ni1 N8 2.029(4) . ?
Ni1 O1 2.056(3) . ?
Ni1 O3 2.057(3) . ?
Ni1 O13 2.194(3) . ?
Ni2 O1 2.035(3) . ?
Ni2 O2 2.040(3) . ?
Ni2 N4 2.046(4) . ?
Ni2 N1 2.061(4) . ?
Ni2 O8 2.095(3) . ?
Ni2 O14 2.101(3) . ?
O1 C1 1.319(5) . ?
O2 C13 1.314(5) . ?
O3 C46 1.285(5) . ?
O4 N9 1.235(7) . ?
O5 N9 1.214(6) . ?
O6 N10 1.213(9) . ?
O7 N10 1.253(9) . ?
O8 C52 1.291(6) . ?
O9 N11 1.217(6) . ?
O10 N11 1.231(6) . ?
O11 N12 1.231(6) . ?
O12 N12 1.239(6) . ?
O13 C58 1.420(6) . ?
O13 H13A 0.8503 . ?
O14 C59 1.439(6) . ?
O14 H14A 0.8501 . ?
N1 N2 1.350(5) . ?
N1 C18 1.358(6) . ?
N2 N3 1.325(5) . ?
N2 C2 1.440(6) . ?
N3 C23 1.353(6) . ?
N4 N5 1.341(5) . ?
N4 C40 1.350(6) . ?
N5 N6 1.325(5) . ?
N5 C14 1.429(6) . ?
N6 C45 1.343(6) . ?
N7 C7 1.280(6) . ?
N7 C8 1.472(6) . ?
N8 C11 1.273(6) . ?
N8 C10 1.482(6) . ?
N9 C47 1.449(7) . ?
N10 C49 1.463(7) . ?
N11 C53 1.468(6) . ?
N12 C55 1.447(6) . ?
C1 C6 1.419(6) . ?
C1 C2 1.420(6) . ?
C2 C3 1.396(6) . ?
C3 C4 1.392(6) . ?
C3 H3B 0.9500 . ?
C4 C5 1.381(7) . ?
C4 C24 1.534(6) . ?
C5 C6 1.395(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.458(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.516(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.508(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.465(7) . ?
C11 H11A 0.9500 . ?
C12 C17 1.408(6) . ?
C12 C13 1.416(6) . ?
C13 C14 1.421(6) . ?
C14 C15 1.382(6) . ?
C15 C16 1.397(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(7) . ?
C16 C32 1.533(6) . ?
C17 H17A 0.9500 . ?
C18 C23 1.407(6) . ?
C18 C19 1.417(6) . ?
C19 C20 1.364(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.423(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.349(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.412(7) . ?
C22 H22A 0.9500 . ?
C24 C25' 1.457(17) . ?
C24 C27 1.518(9) . ?
C24 C26 1.546(9) . ?
C24 C27' 1.572(15) . ?
C24 C25 1.575(9) . ?
C24 C26' 1.596(14) . ?
C25 H25A 0.9601 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9599 . ?
C25 H25D 0.9216 . ?
C25' H25C 0.7973 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9599 . ?
C26 H26A 0.9599 . ?
C26 H26B 0.9601 . ?
C26 H26C 0.9600 . ?
C26 H26E 0.8717 . ?
C26' H26B 1.2934 . ?
C26' H26C 1.2997 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9599 . ?
C26' H26F 0.9599 . ?
C27 C28 1.642(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9601 . ?
C27' C28 1.510(15) . ?
C27' H27C 0.9600 . ?
C27' H27D 0.9601 . ?
C28 C30 1.371(16) . ?
C28 C29' 1.38(4) . ?
C28 C30' 1.50(3) . ?
C28 C31 1.535(14) . ?
C28 C29 1.55(2) . ?
C28 C31' 1.57(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9599 . ?
C29 H29C 0.9600 . ?
C29 H30D 1.1420 . ?
C29 H30E 0.9400 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C29' H31A 0.7746 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9599 . ?
C30 H30C 0.9600 . ?
C30 H31E 0.7296 . ?
C30' H29C 0.7401 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9601 . ?
C30' H30F 0.9599 . ?
C31 H29E 0.3541 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9602 . ?
C31' H30A 1.0284 . ?
C31' H30C 0.8143 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9598 . ?
C31' H31F 0.9602 . ?
C32 C33 1.496(9) . ?
C32 C34 1.515(9) . ?
C32 C35 1.519(11) . ?
C33 H33A 0.9799 . ?
C33 H33B 0.9801 . ?
C33 H33C 0.9799 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.442(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C39 1.451(13) . ?
C36 C38 1.512(13) . ?
C36 C37 1.526(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9799 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.406(6) . ?
C40 C45 1.415(6) . ?
C41 C42 1.358(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.428(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.363(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.401(7) . ?
C44 H44A 0.9500 . ?
C46 C47 1.423(7) . ?
C46 C51 1.429(7) . ?
C47 C48 1.389(8) . ?
C48 C49 1.372(9) . ?
C48 H48A 0.9500 . ?
C49 C50 1.383(9) . ?
C50 C51 1.369(7) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.416(7) . ?
C52 C53 1.434(7) . ?
C53 C54 1.373(7) . ?
C54 C55 1.385(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.392(7) . ?
C56 C57 1.380(7) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C1S Cl2S 1.595(11) . ?
C1S Cl3S 1.686(16) . ?
C1S Cl1S 1.780(10) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl1S Cl3S 2.467(12) . ?

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
N7 Ni1 O2 171.62(14) . . ?
N7 Ni1 N8 96.63(16) . . ?
O2 Ni1 N8 91.25(14) . . ?
N7 Ni1 O1 89.83(14) . . ?
O2 Ni1 O1 82.97(12) . . ?
N8 Ni1 O1 167.45(14) . . ?
N7 Ni1 O3 87.06(15) . . ?
O2 Ni1 O3 88.13(13) . . ?
N8 Ni1 O3 105.24(14) . . ?
O1 Ni1 O3 85.77(12) . . ?
N7 Ni1 O13 96.10(15) . . ?
O2 Ni1 O13 86.77(13) . . ?
N8 Ni1 O13 89.58(15) . . ?
O1 Ni1 O13 79.02(12) . . ?
O3 Ni1 O13 164.43(13) . . ?
O1 Ni2 O2 83.05(12) . . ?
O1 Ni2 N4 168.89(13) . . ?
O2 Ni2 N4 86.42(13) . . ?
O1 Ni2 N1 85.37(13) . . ?
O2 Ni2 N1 168.32(14) . . ?
N4 Ni2 N1 105.23(15) . . ?
O1 Ni2 O8 93.07(12) . . ?
O2 Ni2 O8 85.65(12) . . ?
N4 Ni2 O8 89.67(14) . . ?
N1 Ni2 O8 93.47(13) . . ?
O1 Ni2 O14 84.25(12) . . ?
O2 Ni2 O14 90.33(12) . . ?
N4 Ni2 O14 92.27(13) . . ?
N1 Ni2 O14 90.02(13) . . ?
O8 Ni2 O14 175.42(13) . . ?
C1 O1 Ni2 125.2(3) . . ?
C1 O1 Ni1 123.5(3) . . ?
Ni2 O1 Ni1 96.52(12) . . ?
C13 O2 Ni1 125.6(3) . . ?
C13 O2 Ni2 124.3(3) . . ?
Ni1 O2 Ni2 97.45(12) . . ?
C46 O3 Ni1 136.3(3) . . ?
C52 O8 Ni2 128.8(3) . . ?
C58 O13 Ni1 133.9(4) . . ?
C58 O13 H13A 113.1 . . ?
Ni1 O13 H13A 113.0 . . ?
C59 O14 Ni2 127.8(3) . . ?
C59 O14 H14A 116.0 . . ?
Ni2 O14 H14A 116.2 . . ?
N2 N1 C18 103.7(3) . . ?
N2 N1 Ni2 124.1(3) . . ?
C18 N1 Ni2 132.0(3) . . ?
N3 N2 N1 115.4(3) . . ?
N3 N2 C2 118.5(3) . . ?
N1 N2 C2 126.0(3) . . ?
N2 N3 C23 104.1(4) . . ?
N5 N4 C40 103.8(3) . . ?
N5 N4 Ni2 123.2(3) . . ?
C40 N4 Ni2 132.1(3) . . ?
N6 N5 N4 115.5(4) . . ?
N6 N5 C14 118.1(4) . . ?
N4 N5 C14 126.4(4) . . ?
N5 N6 C45 104.3(4) . . ?
C7 N7 C8 115.9(4) . . ?
C7 N7 Ni1 121.0(3) . . ?
C8 N7 Ni1 121.0(3) . . ?
C11 N8 C10 114.5(4) . . ?
C11 N8 Ni1 121.4(3) . . ?
C10 N8 Ni1 123.1(3) . . ?
O5 N9 O4 123.4(5) . . ?
O5 N9 C47 117.8(5) . . ?
O4 N9 C47 118.8(5) . . ?
O6 N10 O7 125.2(6) . . ?
O6 N10 C49 119.1(7) . . ?
O7 N10 C49 115.7(7) . . ?
O9 N11 O10 124.4(5) . . ?
O9 N11 C53 118.9(4) . . ?
O10 N11 C53 116.7(4) . . ?
O11 N12 O12 122.3(4) . . ?
O11 N12 C55 119.1(4) . . ?
O12 N12 C55 118.6(4) . . ?
O1 C1 C6 121.8(4) . . ?
O1 C1 C2 123.1(4) . . ?
C6 C1 C2 115.0(4) . . ?
C3 C2 C1 122.7(4) . . ?
C3 C2 N2 116.5(4) . . ?
C1 C2 N2 120.5(4) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3B 119.2 . . ?
C2 C3 H3B 119.2 . . ?
C5 C4 C3 115.9(4) . . ?
C5 C4 C24 120.3(4) . . ?
C3 C4 C24 123.8(4) . . ?
C4 C5 C6 124.3(4) . . ?
C4 C5 H5A 117.8 . . ?
C6 C5 H5A 117.8 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 115.0(4) . . ?
C1 C6 C7 124.5(4) . . ?
N7 C7 C6 127.7(4) . . ?
N7 C7 H7A 116.1 . . ?
C6 C7 H7A 116.1 . . ?
N7 C8 C9 111.3(4) . . ?
N7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 114.4(5) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N8 C10 C9 113.9(4) . . ?
N8 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
N8 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N8 C11 C12 128.6(4) . . ?
N8 C11 H11A 115.7 . . ?
C12 C11 H11A 115.7 . . ?
C17 C12 C13 120.7(4) . . ?
C17 C12 C11 114.8(4) . . ?
C13 C12 C11 124.5(4) . . ?
O2 C13 C12 122.2(4) . . ?
O2 C13 C14 122.7(4) . . ?
C12 C13 C14 115.0(4) . . ?
C15 C14 C13 122.5(4) . . ?
C15 C14 N5 116.9(4) . . ?
C13 C14 N5 120.3(4) . . ?
C14 C15 C16 122.3(4) . . ?
C14 C15 H15A 118.9 . . ?
C16 C15 H15A 118.9 . . ?
C17 C16 C15 115.9(4) . . ?
C17 C16 C32 123.2(4) . . ?
C15 C16 C32 121.0(4) . . ?
C16 C17 C12 123.4(4) . . ?
C16 C17 H17A 118.3 . . ?
C12 C17 H17A 118.3 . . ?
N1 C18 C23 108.0(4) . . ?
N1 C18 C19 130.8(4) . . ?
C23 C18 C19 121.1(4) . . ?
C20 C19 C18 115.9(4) . . ?
C20 C19 H19A 122.1 . . ?
C18 C19 H19A 122.1 . . ?
C19 C20 C21 122.9(4) . . ?
C19 C20 H20A 118.5 . . ?
C21 C20 H20A 118.5 . . ?
C22 C21 C20 121.6(4) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 117.1(4) . . ?
C21 C22 H22A 121.4 . . ?
C23 C22 H22A 121.4 . . ?
N3 C23 C18 108.7(4) . . ?
N3 C23 C22 130.0(4) . . ?
C18 C23 C22 121.3(4) . . ?
C25' C24 C27 135.5(8) . . ?
C25' C24 C4 111.4(7) . . ?
C27 C24 C4 112.2(5) . . ?
C25' C24 C26 67.0(8) . . ?
C27 C24 C26 108.1(6) . . ?
C4 C24 C26 106.3(5) . . ?
C25' C24 C27' 108.5(9) . . ?
C27 C24 C27' 46.2(6) . . ?
C4 C24 C27' 111.0(6) . . ?
C26 C24 C27' 140.9(7) . . ?
C25' C24 C25 41.0(8) . . ?
C27 C24 C25 111.1(5) . . ?
C4 C24 C25 113.0(4) . . ?
C26 C24 C25 105.8(6) . . ?
C27' C24 C25 70.2(6) . . ?
C25' C24 C26' 107.1(9) . . ?
C27 C24 C26' 63.7(7) . . ?
C4 C24 C26' 111.7(7) . . ?
C26 C24 C26' 46.1(7) . . ?
C27' C24 C26' 106.9(9) . . ?
C25 C24 C26' 132.8(7) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25D 102.3 . . ?
H25A C25 H25D 71.5 . . ?
H25B C25 H25D 145.0 . . ?
H25C C25 H25D 44.1 . . ?
C24 C25 H25E 85.8 . . ?
H25A C25 H25E 154.3 . . ?
H25B C25 H25E 83.3 . . ?
H25C C25 H25E 44.9 . . ?
H25D C25 H25E 85.3 . . ?
C24 C25' H25C 135.2 . . ?
C24 C25' H25D 108.8 . . ?
H25C C25' H25D 46.4 . . ?
C24 C25' H25E 109.6 . . ?
H25C C25' H25E 64.7 . . ?
H25D C25' H25E 109.5 . . ?
C24 C25' H25F 110.0 . . ?
H25C C25' H25F 113.6 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C24 C25' H26A 89.4 . . ?
H25C C25' H26A 135.2 . . ?
H25D C25' H26A 135.8 . . ?
H25E C25' H26A 101.0 . . ?
H25F C25' H26A 27.8 . . ?
C24 C26 H25F 82.7 . . ?
C24 C26 H26A 109.2 . . ?
H25F C26 H26A 28.1 . . ?
C24 C26 H26B 109.7 . . ?
H25F C26 H26B 111.8 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H25F C26 H26C 129.3 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26E 119.3 . . ?
H25F C26 H26E 152.1 . . ?
H26A C26 H26E 130.7 . . ?
H26B C26 H26E 47.2 . . ?
H26C C26 H26E 62.7 . . ?
C24 C26' H26B 91.3 . . ?
C24 C26' H26C 90.9 . . ?
H26B C26' H26C 74.4 . . ?
C24 C26' H26D 109.4 . . ?
H26B C26' H26D 143.8 . . ?
H26C C26' H26D 75.8 . . ?
C24 C26' H26E 109.1 . . ?
H26B C26' H26E 34.4 . . ?
H26C C26' H26E 47.1 . . ?
H26D C26' H26E 109.5 . . ?
C24 C26' H26F 109.9 . . ?
H26B C26' H26F 89.6 . . ?
H26C C26' H26F 154.2 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C24 C26' H27B 82.3 . . ?
H26B C26' H27B 150.7 . . ?
H26C C26' H27B 133.9 . . ?
H26D C26' H27B 64.1 . . ?
H26E C26' H27B 168.5 . . ?
H26F C26' H27B 66.3 . . ?
C24 C27 C28 119.8(6) . . ?
C24 C27 H26F 89.7 . . ?
C28 C27 H26F 150.0 . . ?
C24 C27 H27A 107.6 . . ?
C28 C27 H27A 107.4 . . ?
H26F C27 H27A 53.3 . . ?
C24 C27 H27B 107.3 . . ?
C28 C27 H27B 107.2 . . ?
H26F C27 H27B 65.2 . . ?
H27A C27 H27B 107.0 . . ?
C24 C27 H27D 85.1 . . ?
C28 C27 H27D 78.3 . . ?
H26F C27 H27D 100.2 . . ?
H27A C27 H27D 53.6 . . ?
H27B C27 H27D 160.1 . . ?
C28 C27' C24 125.0(9) . . ?
C28 C27' H27A 87.4 . . ?
C24 C27' H27A 80.0 . . ?
C28 C27' H27C 106.0 . . ?
C24 C27' H27C 105.7 . . ?
H27A C27' H27C 157.0 . . ?
C28 C27' H27D 106.1 . . ?
C24 C27' H27D 106.3 . . ?
H27A C27' H27D 51.1 . . ?
H27C C27' H27D 106.4 . . ?
C30 C28 C29' 122(3) . . ?
C30 C28 C30' 77(3) . . ?
C29' C28 C30' 104(3) . . ?
C30 C28 C27' 135.5(11) . . ?
C29' C28 C27' 96(2) . . ?
C30' C28 C27' 118.2(17) . . ?
C30 C28 C31 114.0(10) . . ?
C29' C28 C31 31.5(17) . . ?
C30' C28 C31 134(2) . . ?
C27' C28 C31 86.0(11) . . ?
C30 C28 C29 109.8(10) . . ?
C29' C28 C29 78(2) . . ?
C30' C28 C29 35(3) . . ?
C27' C28 C29 99.2(9) . . ?
C31 C28 C29 108.8(10) . . ?
C30 C28 C31' 31.0(15) . . ?
C29' C28 C31' 96(3) . . ?
C30' C28 C31' 100(3) . . ?
C27' C28 C31' 135.4(16) . . ?
C31 C28 C31' 83.1(16) . . ?
C29 C28 C31' 125.3(16) . . ?
C30 C28 C27 90.7(9) . . ?
C29' C28 C27 136.8(15) . . ?
C30' C28 C27 111.3(17) . . ?
C27' C28 C27 45.0(6) . . ?
C31 C28 C27 112.7(11) . . ?
C29 C28 C27 119.9(7) . . ?
C31' C28 C27 101.4(14) . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.9 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H30D 98.9 . . ?
H29A C29 H30D 48.7 . . ?
H29B C29 H30D 149.3 . . ?
H29C C29 H30D 68.7 . . ?
C28 C29 H30E 103.9 . . ?
H29A C29 H30E 135.4 . . ?
H29B C29 H30E 86.4 . . ?
H29C C29 H30E 28.6 . . ?
H30D C29 H30E 97.2 . . ?
C28 C29' H29D 122.0 . . ?
C28 C29' H29E 97.2 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 108.2 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28 C29' H31A 132.6 . . ?
H29D C29' H31A 56.1 . . ?
H29E C29' H31A 54.3 . . ?
H29F C29' H31A 116.5 . . ?
C28 C29' H31C 102.3 . . ?
H29D C29' H31C 135.6 . . ?
H29E C29' H31C 59.6 . . ?
H29F C29' H31C 51.2 . . ?
H31A C29' H31C 94.0 . . ?
C28 C30 H30A 109.0 . . ?
C28 C30 H30B 110.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 108.9 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30 H31D 95.2 . . ?
H30A C30 H31D 35.8 . . ?
H30B C30 H31D 144.0 . . ?
H30C C30 H31D 84.0 . . ?
C28 C30 H31E 158.4 . . ?
H30A C30 H31E 80.9 . . ?
H30B C30 H31E 82.7 . . ?
H30C C30 H31E 49.6 . . ?
H31D C30 H31E 81.7 . . ?
C28 C30' H29A 89.0 . . ?
C28 C30' H29C 133.9 . . ?
H29A C30' H29C 84.8 . . ?
C28 C30' H30D 112.1 . . ?
H29A C30' H30D 36.2 . . ?
H29C C30' H30D 88.4 . . ?
C28 C30' H30E 106.5 . . ?
H29A C30' H30E 91.3 . . ?
H29C C30' H30E 28.6 . . ?
H30D C30' H30E 109.5 . . ?
C28 C30' H30F 109.8 . . ?
H29A C30' H30F 145.5 . . ?
H29C C30' H30F 100.3 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28 C31 H29E 129.4 . . ?
C28 C31 H29F 83.4 . . ?
H29E C31 H29F 125.5 . . ?
C28 C31 H31A 103.5 . . ?
H29E C31 H31A 54.7 . . ?
H29F C31 H31A 78.3 . . ?
C28 C31 H31B 112.3 . . ?
H29E C31 H31B 55.5 . . ?
H29F C31 H31B 159.2 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 112.5 . . ?
H29E C31 H31C 117.8 . . ?
H29F C31 H31C 50.2 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C31' H30A 92.6 . . ?
C28 C31' H30C 102.1 . . ?
H30A C31' H30C 116.1 . . ?
C28 C31' H31D 111.7 . . ?
H30A C31' H31D 54.5 . . ?
H30C C31' H31D 144.7 . . ?
C28 C31' H31E 107.3 . . ?
H30A C31' H31E 67.8 . . ?
H30C C31' H31E 48.4 . . ?
H31D C31' H31E 109.5 . . ?
C28 C31' H31F 109.3 . . ?
H30A C31' H31F 157.3 . . ?
H30C C31' H31F 66.2 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C33 C32 C34 108.6(7) . . ?
C33 C32 C35 112.1(8) . . ?
C34 C32 C35 103.7(7) . . ?
C33 C32 C16 111.8(5) . . ?
C34 C32 C16 109.9(4) . . ?
C35 C32 C16 110.4(5) . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.7 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C32 134.4(10) . . ?
C36 C35 H35A 103.6 . . ?
C32 C35 H35A 103.6 . . ?
C36 C35 H35B 103.6 . . ?
C32 C35 H35B 103.6 . . ?
H35A C35 H35B 105.3 . . ?
C35 C36 C39 109.2(13) . . ?
C35 C36 C38 110.1(9) . . ?
C39 C36 C38 102.5(12) . . ?
C35 C36 C37 115.5(6) . . ?
C39 C36 C37 107.3(8) . . ?
C38 C36 C37 111.4(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.4 . . ?
C36 C38 H38B 109.3 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.7 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 131.1(4) . . ?
N4 C40 C45 107.9(4) . . ?
C41 C40 C45 120.9(4) . . ?
C42 C41 C40 116.8(4) . . ?
C42 C41 H41A 121.6 . . ?
C40 C41 H41A 121.6 . . ?
C41 C42 C43 122.4(5) . . ?
C41 C42 H42A 118.8 . . ?
C43 C42 H42A 118.8 . . ?
C44 C43 C42 121.3(5) . . ?
C44 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C43 C44 C45 117.2(5) . . ?
C43 C44 H44A 121.4 . . ?
C45 C44 H44A 121.4 . . ?
N6 C45 C44 130.2(4) . . ?
N6 C45 C40 108.4(4) . . ?
C44 C45 C40 121.2(4) . . ?
O3 C46 C47 121.8(4) . . ?
O3 C46 C51 122.9(4) . . ?
C47 C46 C51 115.2(4) . . ?
C48 C47 C46 123.3(5) . . ?
C48 C47 N9 117.8(5) . . ?
C46 C47 N9 118.8(4) . . ?
C49 C48 C47 118.0(5) . . ?
C49 C48 H48A 121.0 . . ?
C47 C48 H48A 121.0 . . ?
C48 C49 C50 121.5(5) . . ?
C48 C49 N10 120.1(6) . . ?
C50 C49 N10 118.3(6) . . ?
C51 C50 C49 120.6(6) . . ?
C51 C50 H50A 119.7 . . ?
C49 C50 H50A 119.7 . . ?
C50 C51 C46 121.2(5) . . ?
C50 C51 H51A 119.4 . . ?
C46 C51 H51A 119.4 . . ?
O8 C52 C57 121.2(4) . . ?
O8 C52 C53 123.8(4) . . ?
C57 C52 C53 114.9(4) . . ?
C54 C53 C52 123.1(4) . . ?
C54 C53 N11 116.5(4) . . ?
C52 C53 N11 120.4(4) . . ?
C53 C54 C55 118.6(4) . . ?
C53 C54 H54A 120.7 . . ?
C55 C54 H54A 120.7 . . ?
C54 C55 C56 121.8(4) . . ?
C54 C55 N12 118.7(4) . . ?
C56 C55 N12 119.5(4) . . ?
C57 C56 C55 118.6(5) . . ?
C57 C56 H56A 120.7 . . ?
C55 C56 H56A 120.7 . . ?
C56 C57 C52 123.0(4) . . ?
C56 C57 H57A 118.5 . . ?
C52 C57 H57A 118.5 . . ?
O13 C58 H58A 109.5 . . ?
O13 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O13 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O14 C59 H59A 109.5 . . ?
O14 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O14 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Cl2S C1S Cl3S 89.1(8) . . ?
Cl2S C1S Cl1S 117.9(6) . . ?
Cl3S C1S Cl1S 90.7(7) . . ?
Cl2S C1S H1SA 107.8 . . ?
Cl3S C1S H1SA 36.7 . . ?
Cl1S C1S H1SA 107.8 . . ?
Cl2S C1S H1SB 107.8 . . ?
Cl3S C1S H1SB 143.8 . . ?
Cl1S C1S H1SB 107.8 . . ?
H1SA C1S H1SB 107.2 . . ?
C1S Cl1S Cl3S 43.1(5) . . ?
C1S Cl3S Cl1S 46.2(4) . . ?

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
O2 Ni2 O1 C1 140.1(3) . . . . ?
N4 Ni2 O1 C1 121.3(7) . . . . ?
N1 Ni2 O1 C1 -41.4(3) . . . . ?
O8 Ni2 O1 C1 -134.7(3) . . . . ?
O14 Ni2 O1 C1 49.1(3) . . . . ?
O2 Ni2 O1 Ni1 0.57(12) . . . . ?
N4 Ni2 O1 Ni1 -18.3(7) . . . . ?
N1 Ni2 O1 Ni1 179.04(14) . . . . ?
O8 Ni2 O1 Ni1 85.81(13) . . . . ?
O14 Ni2 O1 Ni1 -90.47(13) . . . . ?
N7 Ni1 O1 C1 34.6(3) . . . . ?
O2 Ni1 O1 C1 -141.1(3) . . . . ?
N8 Ni1 O1 C1 155.8(6) . . . . ?
O3 Ni1 O1 C1 -52.5(3) . . . . ?
O13 Ni1 O1 C1 130.8(3) . . . . ?
N7 Ni1 O1 Ni2 175.13(15) . . . . ?
O2 Ni1 O1 Ni2 -0.57(12) . . . . ?
N8 Ni1 O1 Ni2 -63.6(7) . . . . ?
O3 Ni1 O1 Ni2 88.06(13) . . . . ?
O13 Ni1 O1 Ni2 -88.63(13) . . . . ?
N7 Ni1 O2 C13 -172.9(9) . . . . ?
N8 Ni1 O2 C13 26.9(3) . . . . ?
O1 Ni1 O2 C13 -141.9(3) . . . . ?
O3 Ni1 O2 C13 132.1(3) . . . . ?
O13 Ni1 O2 C13 -62.6(3) . . . . ?
N7 Ni1 O2 Ni2 -30.4(10) . . . . ?
N8 Ni1 O2 Ni2 169.40(15) . . . . ?
O1 Ni1 O2 Ni2 0.57(12) . . . . ?
O3 Ni1 O2 Ni2 -85.39(13) . . . . ?
O13 Ni1 O2 Ni2 79.90(13) . . . . ?
O1 Ni2 O2 C13 142.6(3) . . . . ?
N4 Ni2 O2 C13 -41.0(3) . . . . ?
N1 Ni2 O2 C13 135.1(6) . . . . ?
O8 Ni2 O2 C13 49.0(3) . . . . ?
O14 Ni2 O2 C13 -133.2(3) . . . . ?
O1 Ni2 O2 Ni1 -0.58(12) . . . . ?
N4 Ni2 O2 Ni1 175.84(14) . . . . ?
N1 Ni2 O2 Ni1 -8.1(7) . . . . ?
O8 Ni2 O2 Ni1 -94.21(13) . . . . ?
O14 Ni2 O2 Ni1 83.59(13) . . . . ?
N7 Ni1 O3 C46 100.5(4) . . . . ?
O2 Ni1 O3 C46 -86.3(4) . . . . ?
N8 Ni1 O3 C46 4.5(5) . . . . ?
O1 Ni1 O3 C46 -169.4(4) . . . . ?
O13 Ni1 O3 C46 -157.2(5) . . . . ?
O1 Ni2 O8 C52 84.6(4) . . . . ?
O2 Ni2 O8 C52 167.4(4) . . . . ?
N4 Ni2 O8 C52 -106.2(4) . . . . ?
N1 Ni2 O8 C52 -0.9(4) . . . . ?
O14 Ni2 O8 C52 138.7(14) . . . . ?
N7 Ni1 O13 C58 -91.2(5) . . . . ?
O2 Ni1 O13 C58 96.7(5) . . . . ?
N8 Ni1 O13 C58 5.4(5) . . . . ?
O1 Ni1 O13 C58 -179.8(5) . . . . ?
O3 Ni1 O13 C58 167.8(5) . . . . ?
O1 Ni2 O14 C59 149.6(4) . . . . ?
O2 Ni2 O14 C59 66.6(4) . . . . ?
N4 Ni2 O14 C59 -19.8(4) . . . . ?
N1 Ni2 O14 C59 -125.1(4) . . . . ?
O8 Ni2 O14 C59 95.3(16) . . . . ?
O1 Ni2 N1 N2 24.9(3) . . . . ?
O2 Ni2 N1 N2 32.4(9) . . . . ?
N4 Ni2 N1 N2 -151.7(3) . . . . ?
O8 Ni2 N1 N2 117.7(3) . . . . ?
O14 Ni2 N1 N2 -59.4(3) . . . . ?
O1 Ni2 N1 C18 -147.8(4) . . . . ?
O2 Ni2 N1 C18 -140.3(6) . . . . ?
N4 Ni2 N1 C18 35.6(4) . . . . ?
O8 Ni2 N1 C18 -55.0(4) . . . . ?
O14 Ni2 N1 C18 128.0(4) . . . . ?
C18 N1 N2 N3 -0.6(5) . . . . ?
Ni2 N1 N2 N3 -175.0(3) . . . . ?
C18 N1 N2 C2 174.6(4) . . . . ?
Ni2 N1 N2 C2 0.2(6) . . . . ?
N1 N2 N3 C23 -0.4(5) . . . . ?
C2 N2 N3 C23 -176.0(4) . . . . ?
O1 Ni2 N4 N5 39.9(9) . . . . ?
O2 Ni2 N4 N5 21.2(3) . . . . ?
N1 Ni2 N4 N5 -158.0(3) . . . . ?
O8 Ni2 N4 N5 -64.5(3) . . . . ?
O14 Ni2 N4 N5 111.3(3) . . . . ?
O1 Ni2 N4 C40 -128.1(7) . . . . ?
O2 Ni2 N4 C40 -146.9(4) . . . . ?
N1 Ni2 N4 C40 34.0(4) . . . . ?
O8 Ni2 N4 C40 127.5(4) . . . . ?
O14 Ni2 N4 C40 -56.7(4) . . . . ?
C40 N4 N5 N6 -0.4(5) . . . . ?
Ni2 N4 N5 N6 -171.3(3) . . . . ?
C40 N4 N5 C14 178.1(4) . . . . ?
Ni2 N4 N5 C14 7.2(6) . . . . ?
N4 N5 N6 C45 -0.6(5) . . . . ?
C14 N5 N6 C45 -179.2(4) . . . . ?
O2 Ni1 N7 C7 -0.9(13) . . . . ?
N8 Ni1 N7 C7 159.2(4) . . . . ?
O1 Ni1 N7 C7 -31.6(4) . . . . ?
O3 Ni1 N7 C7 54.2(4) . . . . ?
O13 Ni1 N7 C7 -110.5(4) . . . . ?
O2 Ni1 N7 C8 -163.8(9) . . . . ?
N8 Ni1 N7 C8 -3.7(4) . . . . ?
O1 Ni1 N7 C8 165.5(4) . . . . ?
O3 Ni1 N7 C8 -108.7(4) . . . . ?
O13 Ni1 N7 C8 86.6(4) . . . . ?
N7 Ni1 N8 C11 160.5(4) . . . . ?
O2 Ni1 N8 C11 -22.4(4) . . . . ?
O1 Ni1 N8 C11 39.9(9) . . . . ?
O3 Ni1 N8 C11 -110.8(4) . . . . ?
O13 Ni1 N8 C11 64.4(4) . . . . ?
N7 Ni1 N8 C10 -7.7(4) . . . . ?
O2 Ni1 N8 C10 169.5(4) . . . . ?
O1 Ni1 N8 C10 -128.3(6) . . . . ?
O3 Ni1 N8 C10 81.1(4) . . . . ?
O13 Ni1 N8 C10 -103.8(4) . . . . ?
Ni2 O1 C1 C6 -150.6(3) . . . . ?
Ni1 O1 C1 C6 -21.3(6) . . . . ?
Ni2 O1 C1 C2 32.1(5) . . . . ?
Ni1 O1 C1 C2 161.5(3) . . . . ?
O1 C1 C2 C3 -178.6(4) . . . . ?
C6 C1 C2 C3 4.0(6) . . . . ?
O1 C1 C2 N2 7.5(6) . . . . ?
C6 C1 C2 N2 -169.9(4) . . . . ?
N3 N2 C2 C3 -23.6(6) . . . . ?
N1 N2 C2 C3 161.3(4) . . . . ?
N3 N2 C2 C1 150.6(4) . . . . ?
N1 N2 C2 C1 -24.4(6) . . . . ?
C1 C2 C3 C4 -2.2(7) . . . . ?
N2 C2 C3 C4 171.9(4) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C2 C3 C4 C24 -177.1(4) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C24 C4 C5 C6 176.7(4) . . . . ?
C4 C5 C6 C1 3.0(7) . . . . ?
C4 C5 C6 C7 -173.0(5) . . . . ?
O1 C1 C6 C5 178.3(4) . . . . ?
C2 C1 C6 C5 -4.3(6) . . . . ?
O1 C1 C6 C7 -6.1(7) . . . . ?
C2 C1 C6 C7 171.4(4) . . . . ?
C8 N7 C7 C6 -178.4(5) . . . . ?
Ni1 N7 C7 C6 17.9(7) . . . . ?
C5 C6 C7 N7 -175.9(5) . . . . ?
C1 C6 C7 N7 8.2(8) . . . . ?
C7 N7 C8 C9 -123.1(5) . . . . ?
Ni1 N7 C8 C9 40.6(6) . . . . ?
N7 C8 C9 C10 -76.5(6) . . . . ?
C11 N8 C10 C9 172.4(5) . . . . ?
Ni1 N8 C10 C9 -18.7(6) . . . . ?
C8 C9 C10 N8 63.8(6) . . . . ?
C10 N8 C11 C12 -179.8(5) . . . . ?
Ni1 N8 C11 C12 11.1(7) . . . . ?
N8 C11 C12 C17 -175.5(5) . . . . ?
N8 C11 C12 C13 7.1(8) . . . . ?
Ni1 O2 C13 C12 -18.1(6) . . . . ?
Ni2 O2 C13 C12 -151.2(3) . . . . ?
Ni1 O2 C13 C14 165.2(3) . . . . ?
Ni2 O2 C13 C14 32.2(6) . . . . ?
C17 C12 C13 O2 179.3(4) . . . . ?
C11 C12 C13 O2 -3.4(7) . . . . ?
C17 C12 C13 C14 -3.8(6) . . . . ?
C11 C12 C13 C14 173.4(4) . . . . ?
O2 C13 C14 C15 -177.3(4) . . . . ?
C12 C13 C14 C15 5.8(6) . . . . ?
O2 C13 C14 N5 8.8(6) . . . . ?
C12 C13 C14 N5 -168.1(4) . . . . ?
N6 N5 C14 C15 -26.1(6) . . . . ?
N4 N5 C14 C15 155.5(4) . . . . ?
N6 N5 C14 C13 148.2(4) . . . . ?
N4 N5 C14 C13 -30.3(6) . . . . ?
C13 C14 C15 C16 -3.2(7) . . . . ?
N5 C14 C15 C16 170.9(4) . . . . ?
C14 C15 C16 C17 -1.9(7) . . . . ?
C14 C15 C16 C32 177.4(4) . . . . ?
C15 C16 C17 C12 3.9(7) . . . . ?
C32 C16 C17 C12 -175.3(5) . . . . ?
C13 C12 C17 C16 -1.0(7) . . . . ?
C11 C12 C17 C16 -178.5(4) . . . . ?
N2 N1 C18 C23 1.3(5) . . . . ?
Ni2 N1 C18 C23 175.1(3) . . . . ?
N2 N1 C18 C19 -175.3(5) . . . . ?
Ni2 N1 C18 C19 -1.5(7) . . . . ?
N1 C18 C19 C20 177.2(5) . . . . ?
C23 C18 C19 C20 0.9(7) . . . . ?
C18 C19 C20 C21 1.7(7) . . . . ?
C19 C20 C21 C22 -2.5(8) . . . . ?
C20 C21 C22 C23 0.5(8) . . . . ?
N2 N3 C23 C18 1.2(5) . . . . ?
N2 N3 C23 C22 179.3(5) . . . . ?
N1 C18 C23 N3 -1.6(5) . . . . ?
C19 C18 C23 N3 175.4(4) . . . . ?
N1 C18 C23 C22 -179.9(4) . . . . ?
C19 C18 C23 C22 -2.9(7) . . . . ?
C21 C22 C23 N3 -175.8(5) . . . . ?
C21 C22 C23 C18 2.1(7) . . . . ?
C5 C4 C24 C25' 141.4(9) . . . . ?
C3 C4 C24 C25' -41.1(10) . . . . ?
C5 C4 C24 C27 -47.7(7) . . . . ?
C3 C4 C24 C27 129.9(6) . . . . ?
C5 C4 C24 C26 70.2(7) . . . . ?
C3 C4 C24 C26 -112.2(6) . . . . ?
C5 C4 C24 C27' -97.5(7) . . . . ?
C3 C4 C24 C27' 80.0(8) . . . . ?
C5 C4 C24 C25 -174.2(5) . . . . ?
C3 C4 C24 C25 3.4(7) . . . . ?
C5 C4 C24 C26' 21.6(8) . . . . ?
C3 C4 C24 C26' -160.8(7) . . . . ?
C25' C24 C27 C28 106.5(13) . . . . ?
C4 C24 C27 C28 -61.4(7) . . . . ?
C26 C24 C27 C28 -178.3(6) . . . . ?
C27' C24 C27 C28 36.9(8) . . . . ?
C25 C24 C27 C28 66.1(8) . . . . ?
C26' C24 C27 C28 -165.5(9) . . . . ?
C25' C24 C27' C28 -179.9(11) . . . . ?
C27 C24 C27' C28 -43.7(10) . . . . ?
C4 C24 C27' C28 57.4(13) . . . . ?
C26 C24 C27' C28 -103.8(14) . . . . ?
C25 C24 C27' C28 165.2(13) . . . . ?
C26' C24 C27' C28 -64.6(13) . . . . ?
C24 C27' C28 C30 48(2) . . . . ?
C24 C27' C28 C29' -161(3) . . . . ?
C24 C27' C28 C30' -52(3) . . . . ?
C24 C27' C28 C31 168.7(12) . . . . ?
C24 C27' C28 C29 -82.9(13) . . . . ?
C24 C27' C28 C31' 93(2) . . . . ?
C24 C27' C28 C27 40.7(9) . . . . ?
C24 C27 C28 C30 145.5(10) . . . . ?
C24 C27 C28 C29' -73(4) . . . . ?
C24 C27 C28 C30' 70(3) . . . . ?
C24 C27 C28 C27' -39.6(9) . . . . ?
C24 C27 C28 C31 -97.9(9) . . . . ?
C24 C27 C28 C29 32.1(10) . . . . ?
C24 C27 C28 C31' 174.9(17) . . . . ?
C17 C16 C32 C33 -15.1(9) . . . . ?
C15 C16 C32 C33 165.6(7) . . . . ?
C17 C16 C32 C34 -135.8(6) . . . . ?
C15 C16 C32 C34 45.0(7) . . . . ?
C17 C16 C32 C35 110.3(8) . . . . ?
C15 C16 C32 C35 -68.9(9) . . . . ?
C33 C32 C35 C36 71.2(13) . . . . ?
C34 C32 C35 C36 -171.9(12) . . . . ?
C16 C32 C35 C36 -54.1(15) . . . . ?
C32 C35 C36 C39 157.8(13) . . . . ?
C32 C35 C36 C38 -90.4(14) . . . . ?
C32 C35 C36 C37 36.9(17) . . . . ?
N5 N4 C40 C41 -177.5(5) . . . . ?
Ni2 N4 C40 C41 -7.8(8) . . . . ?
N5 N4 C40 C45 1.2(5) . . . . ?
Ni2 N4 C40 C45 170.9(3) . . . . ?
N4 C40 C41 C42 176.8(5) . . . . ?
C45 C40 C41 C42 -1.7(7) . . . . ?
C40 C41 C42 C43 1.2(8) . . . . ?
C41 C42 C43 C44 0.3(8) . . . . ?
C42 C43 C44 C45 -1.2(8) . . . . ?
N5 N6 C45 C44 177.4(5) . . . . ?
N5 N6 C45 C40 1.3(5) . . . . ?
C43 C44 C45 N6 -174.8(5) . . . . ?
C43 C44 C45 C40 0.8(8) . . . . ?
N4 C40 C45 N6 -1.7(5) . . . . ?
C41 C40 C45 N6 177.2(4) . . . . ?
N4 C40 C45 C44 -178.1(4) . . . . ?
C41 C40 C45 C44 0.7(7) . . . . ?
Ni1 O3 C46 C47 -157.8(4) . . . . ?
Ni1 O3 C46 C51 20.3(7) . . . . ?
O3 C46 C47 C48 177.3(5) . . . . ?
C51 C46 C47 C48 -0.9(7) . . . . ?
O3 C46 C47 N9 -0.1(7) . . . . ?
C51 C46 C47 N9 -178.3(5) . . . . ?
O5 N9 C47 C48 -43.4(8) . . . . ?
O4 N9 C47 C48 135.5(5) . . . . ?
O5 N9 C47 C46 134.3(6) . . . . ?
O4 N9 C47 C46 -46.9(7) . . . . ?
C46 C47 C48 C49 1.8(8) . . . . ?
N9 C47 C48 C49 179.4(5) . . . . ?
C47 C48 C49 C50 -0.6(9) . . . . ?
C47 C48 C49 N10 178.5(5) . . . . ?
O6 N10 C49 C48 175.8(7) . . . . ?
O7 N10 C49 C48 -6.8(9) . . . . ?
O6 N10 C49 C50 -5.1(10) . . . . ?
O7 N10 C49 C50 172.3(6) . . . . ?
C48 C49 C50 C51 -1.6(9) . . . . ?
N10 C49 C50 C51 179.3(5) . . . . ?
C49 C50 C51 C46 2.6(9) . . . . ?
O3 C46 C51 C50 -179.6(5) . . . . ?
C47 C46 C51 C50 -1.4(8) . . . . ?
Ni2 O8 C52 C57 -57.5(6) . . . . ?
Ni2 O8 C52 C53 125.8(4) . . . . ?
O8 C52 C53 C54 174.3(5) . . . . ?
C57 C52 C53 C54 -2.6(7) . . . . ?
O8 C52 C53 N11 -5.4(7) . . . . ?
C57 C52 C53 N11 177.7(4) . . . . ?
O9 N11 C53 C54 147.4(5) . . . . ?
O10 N11 C53 C54 -31.5(7) . . . . ?
O9 N11 C53 C52 -33.0(7) . . . . ?
O10 N11 C53 C52 148.2(5) . . . . ?
C52 C53 C54 C55 2.5(7) . . . . ?
N11 C53 C54 C55 -177.9(4) . . . . ?
C53 C54 C55 C56 -0.4(8) . . . . ?
C53 C54 C55 N12 -178.2(4) . . . . ?
O11 N12 C55 C54 6.9(7) . . . . ?
O12 N12 C55 C54 -174.5(5) . . . . ?
O11 N12 C55 C56 -170.9(5) . . . . ?
O12 N12 C55 C56 7.7(7) . . . . ?
C54 C55 C56 C57 -1.3(8) . . . . ?
N12 C55 C56 C57 176.4(5) . . . . ?
C55 C56 C57 C52 1.1(8) . . . . ?
O8 C52 C57 C56 -176.2(5) . . . . ?
C53 C52 C57 C56 0.8(7) . . . . ?
Cl2S C1S Cl1S Cl3S -89.3(10) . . . . ?
Cl2S C1S Cl3S Cl1S 117.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.46
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.119
####################################################################### 
# 
# 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_wn9_0m
_database_code_depnum_ccdc_archive 'CCDC 1910845'
loop_
_audit_author_name
_audit_author_address
'Su Yu CHIA'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H88 N12 Ni2 O16'
_chemical_formula_weight         1434.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Triclinic
_symmetry_space_group_name_H-M   ' P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   14.843(2)
_cell_length_b                   16.799(3)
_cell_length_c                   17.052(3)
_cell_angle_alpha                111.232(5)
_cell_angle_beta                 106.501(5)
_cell_angle_gamma                104.907(5)
_cell_volume                     3478.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      26.16

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1516
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7439
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            58657
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         26.51
_reflns_number_total             14224
_reflns_number_gt                9785
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0990P)²+58.7304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14224
_refine_ls_number_parameters     886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.3111
_refine_ls_wR_factor_gt          0.2780
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.36866(7) 1.10493(6) 0.36928(6) 0.0178(2) Uani 1 1 d . . .
Ni2 Ni 0.56211(7) 1.26159(6) 0.53858(6) 0.0170(2) Uani 1 1 d . . .
O1 O 0.4149(4) 1.1833(3) 0.5100(3) 0.0173(10) Uani 1 1 d . . .
O2 O 0.5190(4) 1.1757(3) 0.4046(3) 0.0173(10) Uani 1 1 d . . .
O3 O 0.3513(4) 1.2136(4) 0.3405(4) 0.0235(11) Uani 1 1 d . . .
O4 O 0.2631(5) 1.3299(4) 0.4176(4) 0.0382(14) Uani 1 1 d . . .
O5 O 0.1020(5) 1.2422(5) 0.3578(5) 0.0402(15) Uani 1 1 d . . .
O6 O -0.0554(7) 1.1276(8) 0.0252(6) 0.092(4) Uani 1 1 d . . .
O7 O 0.0220(8) 1.0713(7) -0.0551(5) 0.081(3) Uani 1 1 d . . .
O8 O 0.5845(4) 1.0059(4) 0.4359(4) 0.0257(12) Uani 1 1 d . . .
O9 O 0.4441(4) 0.8526(4) 0.2762(4) 0.0301(12) Uani 1 1 d . . .
O10 O 0.4958(4) 0.8300(4) 0.1667(4) 0.0322(13) Uani 1 1 d . . .
O11 O 0.8390(5) 0.8468(5) 0.2355(5) 0.0465(17) Uani 1 1 d . . .
O12 O 0.9578(5) 0.9415(5) 0.3733(5) 0.0443(16) Uani 1 1 d . . .
O13 O 0.3964(4) 1.0028(3) 0.4025(3) 0.0222(11) Uani 1 1 d . . .
H13A H 0.4562 1.0139 0.4386 0.027 Uiso 1 1 d R . .
H13B H 0.3475 0.9502 0.3801 0.027 Uiso 1 1 d R . .
O14 O 0.5044(4) 1.3504(3) 0.5056(3) 0.0222(11) Uani 1 1 d . . .
H14A H 0.4465 1.3485 0.5055 0.027 Uiso 1 1 d R . .
H14B H 0.5249 1.3723 0.4731 0.027 Uiso 1 1 d R . .
O15 O 0.6242(4) 1.1742(3) 0.5715(3) 0.0220(11) Uani 1 1 d . . .
H15B H 0.6431 1.1808 0.6263 0.026 Uiso 1 1 d R . .
H15C H 0.6309 1.1319 0.5303 0.026 Uiso 1 1 d R . .
N1 N 0.5849(4) 1.3218(4) 0.6761(4) 0.0186(12) Uani 1 1 d . . .
N2 N 0.5072(5) 1.3238(4) 0.7008(4) 0.0211(13) Uani 1 1 d . . .
N3 N 0.5290(5) 1.3487(5) 0.7897(4) 0.0260(14) Uani 1 1 d . . .
N4 N 0.6963(4) 1.3366(4) 0.5381(4) 0.0194(12) Uani 1 1 d . . .
N5 N 0.7243(4) 1.3091(4) 0.4673(4) 0.0200(12) Uani 1 1 d . . .
N6 N 0.8039(5) 1.3729(4) 0.4728(4) 0.0238(13) Uani 1 1 d . . .
N7 N 0.2210(4) 1.0597(4) 0.3522(4) 0.0207(13) Uani 1 1 d . . .
N8 N 0.3488(5) 1.0144(4) 0.2421(4) 0.0217(13) Uani 1 1 d . . .
N9 N 0.1853(5) 1.2658(5) 0.3535(5) 0.0294(15) Uani 1 1 d . . .
N10 N 0.0206(8) 1.1123(7) 0.0187(6) 0.056(2) Uani 1 1 d . . .
N11 N 0.5135(5) 0.8604(4) 0.2493(4) 0.0243(13) Uani 1 1 d . . .
N12 N 0.8685(6) 0.9029(5) 0.3175(5) 0.0340(16) Uani 1 1 d . . .
C1 C 0.3600(5) 1.2212(5) 0.5476(5) 0.0172(14) Uani 1 1 d . . .
C2 C 0.4044(5) 1.2959(5) 0.6384(5) 0.0200(14) Uani 1 1 d . . .
C3 C 0.3480(6) 1.3419(5) 0.6750(5) 0.0222(15) Uani 1 1 d . . .
H3B H 0.3822 1.3940 0.7352 0.027 Uiso 1 1 calc R . .
C4 C 0.2440(6) 1.3133(5) 0.6256(5) 0.0234(15) Uani 1 1 d . . .
C5 C 0.1968(6) 1.2323(5) 0.5405(5) 0.0228(15) Uani 1 1 d . . .
H5A H 0.1243 1.2067 0.5078 0.027 Uiso 1 1 calc R . .
C6 C 0.2524(5) 1.1876(5) 0.5014(5) 0.0201(15) Uani 1 1 d . . .
C7 C 0.1898(5) 1.1046(5) 0.4111(5) 0.0226(15) Uani 1 1 d . . .
H7A H 0.1178 1.0807 0.3934 0.027 Uiso 1 1 calc R . .
C8 C 0.1413(6) 0.9816(5) 0.2642(5) 0.0259(16) Uani 1 1 d . . .
H8A H 0.1176 1.0054 0.2204 0.031 Uiso 1 1 calc R . .
H8B H 0.0819 0.9521 0.2745 0.031 Uiso 1 1 calc R . .
C9 C 0.1803(6) 0.9078(5) 0.2209(5) 0.0264(16) Uani 1 1 d . . .
H9A H 0.2194 0.8956 0.2697 0.032 Uiso 1 1 calc R . .
H9B H 0.1206 0.8488 0.1737 0.032 Uiso 1 1 calc R . .
C10 C 0.2481(6) 0.9368(6) 0.1761(5) 0.0282(17) Uani 1 1 d . . .
H10A H 0.2595 0.8822 0.1399 0.034 Uiso 1 1 calc R . .
H10B H 0.2114 0.9554 0.1322 0.034 Uiso 1 1 calc R . .
C11 C 0.4240(6) 1.0107(5) 0.2219(5) 0.0218(15) Uani 1 1 d . . .
H11A H 0.4083 0.9564 0.1674 0.026 Uiso 1 1 calc R . .
C12 C 0.5312(5) 1.0772(5) 0.2699(5) 0.0182(14) Uani 1 1 d . . .
C13 C 0.5722(5) 1.1578(5) 0.3567(4) 0.0157(13) Uani 1 1 d . . .
C14 C 0.6761(5) 1.2170(5) 0.3873(5) 0.0195(14) Uani 1 1 d . . .
C15 C 0.7347(5) 1.1944(5) 0.3392(5) 0.0221(15) Uani 1 1 d . . .
H15A H 0.8049 1.2349 0.3647 0.026 Uiso 1 1 calc R . .
C16 C 0.6943(6) 1.1154(5) 0.2560(5) 0.0223(15) Uani 1 1 d . . .
C17 C 0.5923(6) 1.0577(5) 0.2220(5) 0.0225(15) Uani 1 1 d . . .
H17A H 0.5624 1.0028 0.1641 0.027 Uiso 1 1 calc R . .
C18 C 0.6646(6) 1.3453(5) 0.7554(5) 0.0227(15) Uani 1 1 d . . .
C19 C 0.7637(6) 1.3505(6) 0.7723(6) 0.0283(17) Uani 1 1 d . . .
H19A H 0.7873 1.3385 0.7247 0.034 Uiso 1 1 calc R . .
C20 C 0.8250(7) 1.3734(6) 0.8598(6) 0.0345(19) Uani 1 1 d . . .
H20A H 0.8932 1.3776 0.8736 0.041 Uiso 1 1 calc R . .
C21 C 0.7901(7) 1.3916(7) 0.9326(6) 0.041(2) Uani 1 1 d . . .
H21A H 0.8357 1.4068 0.9928 0.050 Uiso 1 1 calc R . .
C22 C 0.6937(7) 1.3874(7) 0.9171(6) 0.036(2) Uani 1 1 d . . .
H22A H 0.6705 1.3992 0.9650 0.043 Uiso 1 1 calc R . .
C23 C 0.6292(6) 1.3647(5) 0.8261(5) 0.0252(16) Uani 1 1 d . . .
C24 C 0.1814(6) 1.3672(5) 0.6606(6) 0.0265(16) Uani 1 1 d . . .
C25 C 0.2521(7) 1.4590(6) 0.7495(7) 0.042(2) Uani 1 1 d . . .
H25A H 0.3077 1.4942 0.7396 0.063 Uiso 1 1 calc R . .
H25B H 0.2813 1.4454 0.8000 0.063 Uiso 1 1 calc R . .
H25C H 0.2126 1.4959 0.7658 0.063 Uiso 1 1 calc R . .
C26 C 0.1303(7) 1.3903(7) 0.5859(7) 0.038(2) Uani 1 1 d . . .
H26A H 0.1824 1.4227 0.5707 0.057 Uiso 1 1 calc R . .
H26B H 0.0963 1.4307 0.6085 0.057 Uiso 1 1 calc R . .
H26C H 0.0794 1.3326 0.5304 0.057 Uiso 1 1 calc R . .
C27 C 0.1059(6) 1.3024(5) 0.6804(6) 0.0237(16) Uani 1 1 d . . .
H27A H 0.1473 1.3043 0.7384 0.028 Uiso 1 1 calc R . .
H27B H 0.0819 1.2383 0.6304 0.028 Uiso 1 1 calc R . .
C28 C 0.0086(6) 1.3145(6) 0.6902(6) 0.0281(17) Uani 1 1 d . . .
C29 C -0.0768(6) 1.2810(7) 0.5950(7) 0.039(2) Uani 1 1 d . . .
H29A H -0.1410 1.2785 0.6012 0.058 Uiso 1 1 calc R . .
H29B H -0.0864 1.2187 0.5520 0.058 Uiso 1 1 calc R . .
H29C H -0.0574 1.3245 0.5709 0.058 Uiso 1 1 calc R . .
C30 C -0.0317(7) 1.2497(7) 0.7275(7) 0.038(2) Uani 1 1 d . . .
H30A H -0.0988 1.2477 0.7258 0.058 Uiso 1 1 calc R . .
H30B H 0.0166 1.2729 0.7915 0.058 Uiso 1 1 calc R . .
H30C H -0.0387 1.1867 0.6892 0.058 Uiso 1 1 calc R . .
C31 C 0.0283(7) 1.4142(6) 0.7559(7) 0.038(2) Uani 1 1 d . . .
H31A H -0.0353 1.4157 0.7613 0.058 Uiso 1 1 calc R . .
H31B H 0.0517 1.4560 0.7313 0.058 Uiso 1 1 calc R . .
H31C H 0.0812 1.4346 0.8171 0.058 Uiso 1 1 calc R . .
C32 C 0.7617(6) 1.0964(6) 0.2030(6) 0.0285(17) Uani 1 1 d . . .
C33 C 0.7086(8) 0.9978(6) 0.1194(7) 0.045(2) Uani 1 1 d . . .
H33A H 0.6870 0.9516 0.1399 0.068 Uiso 1 1 calc R . .
H33B H 0.7567 0.9855 0.0923 0.068 Uiso 1 1 calc R . .
H33C H 0.6484 0.9937 0.0729 0.068 Uiso 1 1 calc R . .
C34 C 0.8608(7) 1.1006(7) 0.2685(7) 0.040(2) Uani 1 1 d . . .
H34A H 0.8433 1.0527 0.2880 0.060 Uiso 1 1 calc R . .
H34B H 0.8973 1.1623 0.3231 0.060 Uiso 1 1 calc R . .
H34C H 0.9048 1.0894 0.2361 0.060 Uiso 1 1 calc R . .
C35 C 0.7967(6) 1.1740(6) 0.1760(6) 0.0316(18) Uani 1 1 d . . .
H35A H 0.8357 1.1551 0.1394 0.038 Uiso 1 1 calc R . .
H35B H 0.8468 1.2307 0.2344 0.038 Uiso 1 1 calc R . .
C36 C 0.7222(7) 1.2050(7) 0.1221(6) 0.037(2) Uani 1 1 d . . .
C37 C 0.6791(8) 1.2632(7) 0.1815(7) 0.045(2) Uani 1 1 d . . .
H37A H 0.6398 1.2874 0.1465 0.067 Uiso 1 1 calc R . .
H37B H 0.7359 1.3154 0.2384 0.067 Uiso 1 1 calc R . .
H37C H 0.6341 1.2239 0.1974 0.067 Uiso 1 1 calc R . .
C38 C 0.7869(11) 1.2690(10) 0.0948(10) 0.068(4) Uani 1 1 d . . .
H38A H 0.7440 1.2923 0.0618 0.101 Uiso 1 1 calc R . .
H38B H 0.8134 1.2335 0.0544 0.101 Uiso 1 1 calc R . .
H38C H 0.8445 1.3217 0.1507 0.101 Uiso 1 1 calc R . .
C39 C 0.6312(9) 1.1221(9) 0.0342(7) 0.062(3) Uani 1 1 d . . .
H39A H 0.5939 1.1457 -0.0030 0.093 Uiso 1 1 calc R . .
H39B H 0.5849 1.0865 0.0519 0.093 Uiso 1 1 calc R . .
H39C H 0.6571 1.0816 -0.0022 0.093 Uiso 1 1 calc R . .
C40 C 0.7649(5) 1.4266(5) 0.5944(5) 0.0198(14) Uani 1 1 d . . .
C41 C 0.7754(6) 1.4930(5) 0.6794(5) 0.0265(16) Uani 1 1 d . . .
H41A H 0.7286 1.4800 0.7058 0.032 Uiso 1 1 calc R . .
C42 C 0.8568(7) 1.5770(6) 0.7219(6) 0.0310(18) Uani 1 1 d . . .
H42A H 0.8671 1.6234 0.7798 0.037 Uiso 1 1 calc R . .
C43 C 0.9269(7) 1.5981(6) 0.6831(6) 0.0333(19) Uani 1 1 d . . .
H43A H 0.9831 1.6573 0.7164 0.040 Uiso 1 1 calc R . .
C44 C 0.9156(6) 1.5357(5) 0.5992(6) 0.0301(18) Uani 1 1 d . . .
H44A H 0.9613 1.5503 0.5724 0.036 Uiso 1 1 calc R . .
C45 C 0.8317(5) 1.4478(5) 0.5542(5) 0.0223(15) Uani 1 1 d . . .
C46 C 0.2778(6) 1.1958(5) 0.2674(6) 0.0262(16) Uani 1 1 d . . .
C47 C 0.1896(6) 1.2143(5) 0.2658(5) 0.0260(16) Uani 1 1 d . . .
C48 C 0.1049(6) 1.1853(6) 0.1862(6) 0.0304(18) Uani 1 1 d . . .
H48A H 0.0456 1.1955 0.1893 0.036 Uiso 1 1 calc R . .
C49 C 0.1078(7) 1.1417(7) 0.1026(6) 0.038(2) Uani 1 1 d . . .
C50 C 0.1959(7) 1.1263(6) 0.0973(6) 0.037(2) Uani 1 1 d . . .
H50A H 0.1982 1.0980 0.0389 0.044 Uiso 1 1 calc R . .
C51 C 0.2776(7) 1.1527(6) 0.1772(6) 0.0323(18) Uani 1 1 d . . .
H51A H 0.3364 1.1423 0.1732 0.039 Uiso 1 1 calc R . .
C52 C 0.6473(6) 0.9776(5) 0.4076(5) 0.0237(15) Uani 1 1 d . . .
C53 C 0.6199(6) 0.9064(5) 0.3172(5) 0.0234(15) Uani 1 1 d . . .
C54 C 0.6902(6) 0.8809(5) 0.2874(6) 0.0253(16) Uani 1 1 d . . .
H54A H 0.6690 0.8341 0.2260 0.030 Uiso 1 1 calc R . .
C55 C 0.7919(6) 0.9253(5) 0.3491(5) 0.0244(16) Uani 1 1 d . . .
C56 C 0.8246(6) 0.9946(6) 0.4389(6) 0.0275(17) Uani 1 1 d . . .
H56A H 0.8954 1.0247 0.4800 0.033 Uiso 1 1 calc R . .
C57 C 0.7549(6) 1.0189(6) 0.4675(5) 0.0255(16) Uani 1 1 d . . .
H57A H 0.7780 1.0650 0.5296 0.031 Uiso 1 1 calc R . .
O1S O 0.4973(6) 0.4930(5) 0.3780(6) 0.065(2) Uani 1 1 d . . .
C1S C 0.5883(7) 0.4769(7) 0.4073(6) 0.037(2) Uani 1 1 d . . .
H1SA H 0.6042 0.4787 0.4685 0.044 Uiso 1 1 calc R . .
H1SB H 0.6476 0.5247 0.4118 0.044 Uiso 1 1 calc R . .
C2S C 0.5653(7) 0.3811(7) 0.3340(6) 0.036(2) Uani 1 1 d . . .
H2SA H 0.5353 0.3320 0.3493 0.043 Uiso 1 1 calc R . .
H2SB H 0.6279 0.3772 0.3263 0.043 Uiso 1 1 calc R . .
C3S C 0.4882(7) 0.3727(7) 0.2478(7) 0.040(2) Uani 1 1 d . . .
H3SA H 0.4428 0.3067 0.2026 0.048 Uiso 1 1 calc R . .
H3SB H 0.5229 0.4023 0.2176 0.048 Uiso 1 1 calc R . .
C4S C 0.4290(7) 0.4253(7) 0.2875(7) 0.048(2) Uani 1 1 d . . .
H4SA H 0.4041 0.4549 0.2502 0.057 Uiso 1 1 calc R . .
H4SB H 0.3692 0.3822 0.2873 0.057 Uiso 1 1 calc R . .
C5S C 0.0533(12) 0.3526(13) 0.0193(10) 0.094(5) Uani 1 1 d . . .
H5SA H 0.0270 0.3531 0.0660 0.140 Uiso 1 1 calc R . .
H5SB H 0.0126 0.2928 -0.0373 0.140 Uiso 1 1 calc R . .
H5SC H 0.0483 0.4035 0.0056 0.140 Uiso 1 1 calc R . .
C6S C 0.1618(13) 0.3652(13) 0.0551(12) 0.093(5) Uani 1 1 d . . .
H6SA H 0.2038 0.4306 0.1039 0.111 Uiso 1 1 calc R . .
H6SB H 0.1683 0.3247 0.0847 0.111 Uiso 1 1 calc R . .
C7S C 0.2048(15) 0.3447(14) -0.0129(12) 0.104(6) Uani 1 1 d . . .
H7SA H 0.1981 0.3851 -0.0425 0.125 Uiso 1 1 calc R . .
H7SB H 0.1625 0.2792 -0.0617 0.125 Uiso 1 1 calc R . .
C8S C 0.3175(16) 0.3573(17) 0.0233(13) 0.116(7) Uani 1 1 d . . .
H8SA H 0.3580 0.4204 0.0770 0.139 Uiso 1 1 calc R . .
H8SB H 0.3221 0.3119 0.0468 0.139 Uiso 1 1 calc R . .
C9S C 0.3667(19) 0.347(3) -0.0379(17) 0.23(2) Uani 1 1 d . . .
H9SA H 0.3648 0.3943 -0.0599 0.272 Uiso 1 1 calc R . .
H9SB H 0.3258 0.2850 -0.0926 0.272 Uiso 1 1 calc R . .
C10S C 0.472(2) 0.358(3) -0.0011(17) 0.204(16) Uani 1 1 d . . .
H10C H 0.4955 0.3436 -0.0507 0.306 Uiso 1 1 calc R . .
H10D H 0.4761 0.3142 0.0245 0.306 Uiso 1 1 calc R . .
H10E H 0.5154 0.4217 0.0480 0.306 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N7 2.021(6) . ?
Ni1 O2 2.027(5) . ?
Ni1 N8 2.029(6) . ?
Ni1 O1 2.067(5) . ?
Ni1 O13 2.090(5) . ?
Ni1 O3 2.111(5) . ?
Ni2 O2 2.005(5) . ?
Ni2 O1 2.048(5) . ?
Ni2 O14 2.065(5) . ?
Ni2 N4 2.069(6) . ?
Ni2 N1 2.071(6) . ?
Ni2 O15 2.079(5) . ?
O1 C1 1.322(8) . ?
O2 C13 1.300(8) . ?
O3 C46 1.274(9) . ?
O4 N9 1.216(9) . ?
O5 N9 1.229(9) . ?
O6 N10 1.245(13) . ?
O7 N10 1.206(12) . ?
O8 C52 1.282(9) . ?
O9 N11 1.237(8) . ?
O10 N11 1.230(8) . ?
O11 N12 1.233(10) . ?
O12 N12 1.215(10) . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8500 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8498 . ?
O15 H15B 0.8500 . ?
O15 H15C 0.8500 . ?
N1 N2 1.340(8) . ?
N1 C18 1.360(9) . ?
N2 N3 1.331(8) . ?
N2 C2 1.424(9) . ?
N3 C23 1.348(10) . ?
N4 N5 1.350(8) . ?
N4 C40 1.358(10) . ?
N5 N6 1.330(8) . ?
N5 C14 1.453(9) . ?
N6 C45 1.350(10) . ?
N7 C7 1.298(10) . ?
N7 C8 1.463(9) . ?
N8 C11 1.269(10) . ?
N8 C10 1.477(9) . ?
N9 C47 1.460(10) . ?
N10 C49 1.440(11) . ?
N11 C53 1.455(10) . ?
N12 C55 1.464(10) . ?
C1 C6 1.411(10) . ?
C1 C2 1.412(10) . ?
C2 C3 1.403(10) . ?
C3 C4 1.383(11) . ?
C3 H3B 0.9500 . ?
C4 C5 1.397(11) . ?
C4 C24 1.548(10) . ?
C5 C6 1.399(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.465(11) . ?
C7 H7A 0.9500 . ?
C8 C9 1.537(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.512(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.460(10) . ?
C11 H11A 0.9500 . ?
C12 C17 1.407(10) . ?
C12 C13 1.417(10) . ?
C13 C14 1.421(10) . ?
C14 C15 1.387(10) . ?
C15 C16 1.370(11) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(11) . ?
C16 C32 1.545(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(11) . ?
C18 C23 1.414(10) . ?
C19 C20 1.355(12) . ?
C19 H19A 0.9500 . ?
C20 C21 1.438(12) . ?
C20 H20A 0.9500 . ?
C21 C22 1.359(13) . ?
C21 H21A 0.9500 . ?
C22 C23 1.417(11) . ?
C22 H22A 0.9500 . ?
C24 C26 1.519(12) . ?
C24 C25 1.532(12) . ?
C24 C27 1.551(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.555(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.527(11) . ?
C28 C31 1.533(12) . ?
C28 C29 1.537(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.540(12) . ?
C32 C33 1.542(12) . ?
C32 C35 1.550(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.551(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.537(13) . ?
C36 C39 1.543(14) . ?
C36 C38 1.545(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.400(11) . ?
C40 C41 1.408(10) . ?
C41 C42 1.365(12) . ?
C41 H41A 0.9500 . ?
C42 C43 1.420(12) . ?
C42 H42A 0.9500 . ?
C43 C44 1.364(12) . ?
C43 H43A 0.9500 . ?
C44 C45 1.419(10) . ?
C44 H44A 0.9500 . ?
C46 C47 1.417(11) . ?
C46 C51 1.441(12) . ?
C47 C48 1.378(11) . ?
C48 C49 1.365(13) . ?
C48 H48A 0.9500 . ?
C49 C50 1.417(13) . ?
C50 C51 1.367(12) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C53 1.425(11) . ?
C52 C57 1.437(11) . ?
C53 C54 1.381(11) . ?
C54 C55 1.376(11) . ?
C54 H54A 0.9500 . ?
C55 C56 1.391(11) . ?
C56 C57 1.355(11) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
O1S C4S 1.397(12) . ?
O1S C1S 1.433(11) . ?
C1S C2S 1.511(13) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.516(13) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.522(13) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.48(2) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S C7S 1.45(2) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.54(3) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S C9S 1.42(3) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9S C10S 1.45(3) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S H10C 0.9800 . ?
C10S H10D 0.9800 . ?
C10S H10E 0.9800 . ?

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
N7 Ni1 O2 168.3(2) . . ?
N7 Ni1 N8 98.6(2) . . ?
O2 Ni1 N8 91.6(2) . . ?
N7 Ni1 O1 89.7(2) . . ?
O2 Ni1 O1 81.53(19) . . ?
N8 Ni1 O1 165.4(2) . . ?
N7 Ni1 O13 93.9(2) . . ?
O2 Ni1 O13 93.0(2) . . ?
N8 Ni1 O13 82.5(2) . . ?
O1 Ni1 O13 85.01(19) . . ?
N7 Ni1 O3 89.6(2) . . ?
O2 Ni1 O3 83.3(2) . . ?
N8 Ni1 O3 98.5(2) . . ?
O1 Ni1 O3 93.5(2) . . ?
O13 Ni1 O3 176.2(2) . . ?
O2 Ni2 O1 82.53(19) . . ?
O2 Ni2 O14 91.5(2) . . ?
O1 Ni2 O14 86.4(2) . . ?
O2 Ni2 N4 87.2(2) . . ?
O1 Ni2 N4 167.3(2) . . ?
O14 Ni2 N4 86.4(2) . . ?
O2 Ni2 N1 166.2(2) . . ?
O1 Ni2 N1 86.4(2) . . ?
O14 Ni2 N1 95.9(2) . . ?
N4 Ni2 N1 104.8(2) . . ?
O2 Ni2 O15 88.3(2) . . ?
O1 Ni2 O15 95.2(2) . . ?
O14 Ni2 O15 178.3(2) . . ?
N4 Ni2 O15 91.9(2) . . ?
N1 Ni2 O15 84.6(2) . . ?
C1 O1 Ni2 121.5(4) . . ?
C1 O1 Ni1 124.7(4) . . ?
Ni2 O1 Ni1 96.38(19) . . ?
C13 O2 Ni2 131.4(4) . . ?
C13 O2 Ni1 128.6(4) . . ?
Ni2 O2 Ni1 99.0(2) . . ?
C46 O3 Ni1 120.6(5) . . ?
Ni1 O13 H13A 120.3 . . ?
Ni1 O13 H13B 119.7 . . ?
H13A O13 H13B 120.0 . . ?
Ni2 O14 H14A 119.7 . . ?
Ni2 O14 H14B 119.0 . . ?
H14A O14 H14B 117.1 . . ?
Ni2 O15 H15B 120.0 . . ?
Ni2 O15 H15C 120.0 . . ?
H15B O15 H15C 120.0 . . ?
N2 N1 C18 104.3(6) . . ?
N2 N1 Ni2 122.1(4) . . ?
C18 N1 Ni2 131.9(5) . . ?
N3 N2 N1 115.8(6) . . ?
N3 N2 C2 119.3(6) . . ?
N1 N2 C2 124.8(6) . . ?
N2 N3 C23 103.3(6) . . ?
N5 N4 C40 103.2(6) . . ?
N5 N4 Ni2 124.7(5) . . ?
C40 N4 Ni2 131.1(5) . . ?
N6 N5 N4 116.0(6) . . ?
N6 N5 C14 117.9(6) . . ?
N4 N5 C14 126.1(6) . . ?
N5 N6 C45 103.2(6) . . ?
C7 N7 C8 116.5(6) . . ?
C7 N7 Ni1 122.9(5) . . ?
C8 N7 Ni1 119.8(5) . . ?
C11 N8 C10 116.2(6) . . ?
C11 N8 Ni1 122.0(5) . . ?
C10 N8 Ni1 120.5(5) . . ?
O4 N9 O5 123.5(7) . . ?
O4 N9 C47 118.9(7) . . ?
O5 N9 C47 117.6(7) . . ?
O7 N10 O6 122.2(9) . . ?
O7 N10 C49 119.4(10) . . ?
O6 N10 C49 118.4(9) . . ?
O10 N11 O9 122.2(6) . . ?
O10 N11 C53 118.5(6) . . ?
O9 N11 C53 119.2(6) . . ?
O12 N12 O11 123.6(7) . . ?
O12 N12 C55 118.2(7) . . ?
O11 N12 C55 118.2(7) . . ?
O1 C1 C6 122.5(6) . . ?
O1 C1 C2 122.4(6) . . ?
C6 C1 C2 115.1(6) . . ?
C3 C2 C1 122.3(7) . . ?
C3 C2 N2 115.9(6) . . ?
C1 C2 N2 121.6(6) . . ?
C4 C3 C2 121.6(7) . . ?
C4 C3 H3B 119.2 . . ?
C2 C3 H3B 119.2 . . ?
C3 C4 C5 116.4(6) . . ?
C3 C4 C24 122.9(7) . . ?
C5 C4 C24 120.7(7) . . ?
C4 C5 C6 122.5(7) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C5 C6 C1 121.3(7) . . ?
C5 C6 C7 114.7(6) . . ?
C1 C6 C7 124.0(6) . . ?
N7 C7 C6 127.7(6) . . ?
N7 C7 H7A 116.1 . . ?
C6 C7 H7A 116.1 . . ?
N7 C8 C9 112.0(6) . . ?
N7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 113.1(7) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N8 C10 C9 114.3(6) . . ?
N8 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
N8 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N8 C11 C12 129.6(7) . . ?
N8 C11 H11A 115.2 . . ?
C12 C11 H11A 115.2 . . ?
C17 C12 C13 121.1(6) . . ?
C17 C12 C11 115.0(6) . . ?
C13 C12 C11 123.9(6) . . ?
O2 C13 C12 122.6(6) . . ?
O2 C13 C14 122.8(6) . . ?
C12 C13 C14 114.6(6) . . ?
C15 C14 C13 122.6(7) . . ?
C15 C14 N5 116.0(6) . . ?
C13 C14 N5 121.2(6) . . ?
C16 C15 C14 122.0(7) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 117.2(7) . . ?
C15 C16 C32 119.7(7) . . ?
C17 C16 C32 123.1(7) . . ?
C16 C17 C12 122.4(7) . . ?
C16 C17 H17A 118.8 . . ?
C12 C17 H17A 118.8 . . ?
N1 C18 C19 131.1(7) . . ?
N1 C18 C23 106.9(7) . . ?
C19 C18 C23 122.1(7) . . ?
C20 C19 C18 116.8(7) . . ?
C20 C19 H19A 121.6 . . ?
C18 C19 H19A 121.6 . . ?
C19 C20 C21 122.2(8) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C22 C21 C20 121.5(8) . . ?
C22 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C21 C22 C23 116.9(8) . . ?
C21 C22 H22A 121.6 . . ?
C23 C22 H22A 121.6 . . ?
N3 C23 C18 109.6(7) . . ?
N3 C23 C22 129.5(7) . . ?
C18 C23 C22 120.5(7) . . ?
C26 C24 C25 108.3(7) . . ?
C26 C24 C4 107.1(7) . . ?
C25 C24 C4 110.7(7) . . ?
C26 C24 C27 114.7(7) . . ?
C25 C24 C27 110.0(7) . . ?
C4 C24 C27 106.0(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 C28 123.8(6) . . ?
C24 C27 H27A 106.4 . . ?
C28 C27 H27A 106.4 . . ?
C24 C27 H27B 106.4 . . ?
C28 C27 H27B 106.4 . . ?
H27A C27 H27B 106.5 . . ?
C30 C28 C31 108.8(7) . . ?
C30 C28 C29 106.4(7) . . ?
C31 C28 C29 109.7(7) . . ?
C30 C28 C27 106.8(6) . . ?
C31 C28 C27 114.1(7) . . ?
C29 C28 C27 110.8(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 106.5(8) . . ?
C34 C32 C16 108.5(7) . . ?
C33 C32 C16 111.8(7) . . ?
C34 C32 C35 105.8(7) . . ?
C33 C32 C35 112.7(7) . . ?
C16 C32 C35 111.2(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 C36 123.8(7) . . ?
C32 C35 H35A 106.4 . . ?
C36 C35 H35A 106.4 . . ?
C32 C35 H35B 106.4 . . ?
C36 C35 H35B 106.4 . . ?
H35A C35 H35B 106.4 . . ?
C37 C36 C39 108.4(9) . . ?
C37 C36 C38 106.9(9) . . ?
C39 C36 C38 109.5(9) . . ?
C37 C36 C35 113.2(7) . . ?
C39 C36 C35 112.8(8) . . ?
C38 C36 C35 105.8(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C45 108.1(6) . . ?
N4 C40 C41 130.5(7) . . ?
C45 C40 C41 121.4(7) . . ?
C42 C41 C40 116.1(8) . . ?
C42 C41 H41A 121.9 . . ?
C40 C41 H41A 121.9 . . ?
C41 C42 C43 122.8(8) . . ?
C41 C42 H42A 118.6 . . ?
C43 C42 H42A 118.6 . . ?
C44 C43 C42 121.8(8) . . ?
C44 C43 H43A 119.1 . . ?
C42 C43 H43A 119.1 . . ?
C43 C44 C45 116.2(8) . . ?
C43 C44 H44A 121.9 . . ?
C45 C44 H44A 121.9 . . ?
N6 C45 C40 109.5(6) . . ?
N6 C45 C44 128.9(7) . . ?
C40 C45 C44 121.6(7) . . ?
O3 C46 C47 124.4(7) . . ?
O3 C46 C51 121.6(7) . . ?
C47 C46 C51 113.9(7) . . ?
C48 C47 C46 124.3(8) . . ?
C48 C47 N9 116.6(7) . . ?
C46 C47 N9 119.1(7) . . ?
C49 C48 C47 118.6(8) . . ?
C49 C48 H48A 120.7 . . ?
C47 C48 H48A 120.7 . . ?
C48 C49 C50 121.1(8) . . ?
C48 C49 N10 119.4(9) . . ?
C50 C49 N10 119.6(9) . . ?
C51 C50 C49 119.2(8) . . ?
C51 C50 H50A 120.4 . . ?
C49 C50 H50A 120.4 . . ?
C50 C51 C46 122.5(8) . . ?
C50 C51 H51A 118.7 . . ?
C46 C51 H51A 118.7 . . ?
O8 C52 C53 125.0(7) . . ?
O8 C52 C57 120.7(7) . . ?
C53 C52 C57 114.3(7) . . ?
C54 C53 C52 123.5(7) . . ?
C54 C53 N11 116.7(7) . . ?
C52 C53 N11 119.7(7) . . ?
C55 C54 C53 118.1(7) . . ?
C55 C54 H54A 120.9 . . ?
C53 C54 H54A 120.9 . . ?
C54 C55 C56 121.8(7) . . ?
C54 C55 N12 119.1(7) . . ?
C56 C55 N12 119.1(7) . . ?
C57 C56 C55 119.6(7) . . ?
C57 C56 H56A 120.2 . . ?
C55 C56 H56A 120.2 . . ?
C56 C57 C52 122.7(7) . . ?
C56 C57 H57A 118.7 . . ?
C52 C57 H57A 118.7 . . ?
C4S O1S C1S 111.0(7) . . ?
O1S C1S C2S 105.6(7) . . ?
O1S C1S H1SA 110.6 . . ?
C2S C1S H1SA 110.6 . . ?
O1S C1S H1SB 110.6 . . ?
C2S C1S H1SB 110.6 . . ?
H1SA C1S H1SB 108.8 . . ?
C1S C2S C3S 102.7(7) . . ?
C1S C2S H2SA 111.2 . . ?
C3S C2S H2SA 111.2 . . ?
C1S C2S H2SB 111.2 . . ?
C3S C2S H2SB 111.2 . . ?
H2SA C2S H2SB 109.1 . . ?
C2S C3S C4S 101.8(8) . . ?
C2S C3S H3SA 111.4 . . ?
C4S C3S H3SA 111.4 . . ?
C2S C3S H3SB 111.4 . . ?
C4S C3S H3SB 111.4 . . ?
H3SA C3S H3SB 109.3 . . ?
O1S C4S C3S 106.5(8) . . ?
O1S C4S H4SA 110.4 . . ?
C3S C4S H4SA 110.4 . . ?
O1S C4S H4SB 110.4 . . ?
C3S C4S H4SB 110.4 . . ?
H4SA C4S H4SB 108.6 . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C6S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C7S C6S C5S 116.0(16) . . ?
C7S C6S H6SA 108.3 . . ?
C5S C6S H6SA 108.3 . . ?
C7S C6S H6SB 108.3 . . ?
C5S C6S H6SB 108.3 . . ?
H6SA C6S H6SB 107.4 . . ?
C6S C7S C8S 116.6(16) . . ?
C6S C7S H7SA 108.1 . . ?
C8S C7S H7SA 108.1 . . ?
C6S C7S H7SB 108.1 . . ?
C8S C7S H7SB 108.1 . . ?
H7SA C7S H7SB 107.3 . . ?
C9S C8S C7S 119.1(18) . . ?
C9S C8S H8SA 107.6 . . ?
C7S C8S H8SA 107.6 . . ?
C9S C8S H8SB 107.6 . . ?
C7S C8S H8SB 107.6 . . ?
H8SA C8S H8SB 107.0 . . ?
C8S C9S C10S 117(2) . . ?
C8S C9S H9SA 108.1 . . ?
C10S C9S H9SA 108.1 . . ?
C8S C9S H9SB 108.1 . . ?
C10S C9S H9SB 108.1 . . ?
H9SA C9S H9SB 107.3 . . ?
C9S C10S H10C 109.5 . . ?
C9S C10S H10D 109.5 . . ?
H10C C10S H10D 109.5 . . ?
C9S C10S H10E 109.5 . . ?
H10C C10S H10E 109.5 . . ?
H10D C10S H10E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ni2 O1 C1 -143.1(5) . . . . ?
O14 Ni2 O1 C1 -51.1(5) . . . . ?
N4 Ni2 O1 C1 -106.8(10) . . . . ?
N1 Ni2 O1 C1 45.1(5) . . . . ?
O15 Ni2 O1 C1 129.3(5) . . . . ?
O2 Ni2 O1 Ni1 -5.38(19) . . . . ?
O14 Ni2 O1 Ni1 86.6(2) . . . . ?
N4 Ni2 O1 Ni1 30.9(10) . . . . ?
N1 Ni2 O1 Ni1 -177.2(2) . . . . ?
O15 Ni2 O1 Ni1 -93.0(2) . . . . ?
N7 Ni1 O1 C1 -31.1(5) . . . . ?
O2 Ni1 O1 C1 141.2(5) . . . . ?
N8 Ni1 O1 C1 -156.1(8) . . . . ?
O13 Ni1 O1 C1 -125.1(5) . . . . ?
O3 Ni1 O1 C1 58.5(5) . . . . ?
N7 Ni1 O1 Ni2 -167.0(2) . . . . ?
O2 Ni1 O1 Ni2 5.33(19) . . . . ?
N8 Ni1 O1 Ni2 68.1(9) . . . . ?
O13 Ni1 O1 Ni2 99.1(2) . . . . ?
O3 Ni1 O1 Ni2 -77.4(2) . . . . ?
O1 Ni2 O2 C13 -164.0(6) . . . . ?
O14 Ni2 O2 C13 109.8(6) . . . . ?
N4 Ni2 O2 C13 23.5(6) . . . . ?
N1 Ni2 O2 C13 -127.3(9) . . . . ?
O15 Ni2 O2 C13 -68.5(6) . . . . ?
O1 Ni2 O2 Ni1 5.5(2) . . . . ?
O14 Ni2 O2 Ni1 -80.7(2) . . . . ?
N4 Ni2 O2 Ni1 -167.0(2) . . . . ?
N1 Ni2 O2 Ni1 42.2(10) . . . . ?
O15 Ni2 O2 Ni1 101.0(2) . . . . ?
N7 Ni1 O2 C13 -154.0(10) . . . . ?
N8 Ni1 O2 C13 -2.6(6) . . . . ?
O1 Ni1 O2 C13 164.5(6) . . . . ?
O13 Ni1 O2 C13 80.0(6) . . . . ?
O3 Ni1 O2 C13 -101.0(6) . . . . ?
N7 Ni1 O2 Ni2 36.0(12) . . . . ?
N8 Ni1 O2 Ni2 -172.6(2) . . . . ?
O1 Ni1 O2 Ni2 -5.5(2) . . . . ?
O13 Ni1 O2 Ni2 -90.0(2) . . . . ?
O3 Ni1 O2 Ni2 89.1(2) . . . . ?
N7 Ni1 O3 C46 -52.6(6) . . . . ?
O2 Ni1 O3 C46 136.7(6) . . . . ?
N8 Ni1 O3 C46 46.0(6) . . . . ?
O1 Ni1 O3 C46 -142.2(6) . . . . ?
O13 Ni1 O3 C46 151(3) . . . . ?
O2 Ni2 N1 N2 -60.6(11) . . . . ?
O1 Ni2 N1 N2 -24.2(5) . . . . ?
O14 Ni2 N1 N2 61.8(5) . . . . ?
N4 Ni2 N1 N2 149.6(5) . . . . ?
O15 Ni2 N1 N2 -119.9(5) . . . . ?
O2 Ni2 N1 C18 101.8(10) . . . . ?
O1 Ni2 N1 C18 138.2(7) . . . . ?
O14 Ni2 N1 C18 -135.8(7) . . . . ?
N4 Ni2 N1 C18 -47.9(7) . . . . ?
O15 Ni2 N1 C18 42.6(7) . . . . ?
C18 N1 N2 N3 1.5(8) . . . . ?
Ni2 N1 N2 N3 168.1(5) . . . . ?
C18 N1 N2 C2 -174.2(7) . . . . ?
Ni2 N1 N2 C2 -7.6(9) . . . . ?
N1 N2 N3 C23 0.3(9) . . . . ?
C2 N2 N3 C23 176.3(6) . . . . ?
O2 Ni2 N4 N5 -8.3(5) . . . . ?
O1 Ni2 N4 N5 -44.3(13) . . . . ?
O14 Ni2 N4 N5 -100.0(5) . . . . ?
N1 Ni2 N4 N5 164.8(5) . . . . ?
O15 Ni2 N4 N5 79.9(5) . . . . ?
O2 Ni2 N4 C40 157.8(6) . . . . ?
O1 Ni2 N4 C40 121.8(10) . . . . ?
O14 Ni2 N4 C40 66.1(6) . . . . ?
N1 Ni2 N4 C40 -29.1(7) . . . . ?
O15 Ni2 N4 C40 -114.0(6) . . . . ?
C40 N4 N5 N6 -0.2(8) . . . . ?
Ni2 N4 N5 N6 169.0(5) . . . . ?
C40 N4 N5 C14 179.3(6) . . . . ?
Ni2 N4 N5 C14 -11.4(9) . . . . ?
N4 N5 N6 C45 1.1(8) . . . . ?
C14 N5 N6 C45 -178.5(6) . . . . ?
O2 Ni1 N7 C7 -18.7(15) . . . . ?
N8 Ni1 N7 C7 -169.7(6) . . . . ?
O1 Ni1 N7 C7 22.3(6) . . . . ?
O13 Ni1 N7 C7 107.3(6) . . . . ?
O3 Ni1 N7 C7 -71.2(6) . . . . ?
O2 Ni1 N7 C8 151.3(10) . . . . ?
N8 Ni1 N7 C8 0.2(6) . . . . ?
O1 Ni1 N7 C8 -167.7(6) . . . . ?
O13 Ni1 N7 C8 -82.8(6) . . . . ?
O3 Ni1 N7 C8 98.8(6) . . . . ?
N7 Ni1 N8 C11 -173.8(6) . . . . ?
O2 Ni1 N8 C11 11.8(6) . . . . ?
O1 Ni1 N8 C11 -49.8(12) . . . . ?
O13 Ni1 N8 C11 -81.0(6) . . . . ?
O3 Ni1 N8 C11 95.3(6) . . . . ?
N7 Ni1 N8 C10 -7.2(6) . . . . ?
O2 Ni1 N8 C10 178.5(6) . . . . ?
O1 Ni1 N8 C10 116.9(9) . . . . ?
O13 Ni1 N8 C10 85.7(6) . . . . ?
O3 Ni1 N8 C10 -98.0(6) . . . . ?
Ni2 O1 C1 C6 148.1(5) . . . . ?
Ni1 O1 C1 C6 22.4(9) . . . . ?
Ni2 O1 C1 C2 -34.4(8) . . . . ?
Ni1 O1 C1 C2 -160.1(5) . . . . ?
O1 C1 C2 C3 173.6(7) . . . . ?
C6 C1 C2 C3 -8.7(10) . . . . ?
O1 C1 C2 N2 -11.6(10) . . . . ?
C6 C1 C2 N2 166.1(6) . . . . ?
N3 N2 C2 C3 34.5(10) . . . . ?
N1 N2 C2 C3 -150.0(7) . . . . ?
N3 N2 C2 C1 -140.6(7) . . . . ?
N1 N2 C2 C1 34.9(10) . . . . ?
C1 C2 C3 C4 3.4(11) . . . . ?
N2 C2 C3 C4 -171.6(7) . . . . ?
C2 C3 C4 C5 4.5(11) . . . . ?
C2 C3 C4 C24 -174.9(7) . . . . ?
C3 C4 C5 C6 -7.0(11) . . . . ?
C24 C4 C5 C6 172.5(7) . . . . ?
C4 C5 C6 C1 1.6(11) . . . . ?
C4 C5 C6 C7 -179.0(7) . . . . ?
O1 C1 C6 C5 -176.1(6) . . . . ?
C2 C1 C6 C5 6.2(10) . . . . ?
O1 C1 C6 C7 4.5(11) . . . . ?
C2 C1 C6 C7 -173.2(7) . . . . ?
C8 N7 C7 C6 -176.5(7) . . . . ?
Ni1 N7 C7 C6 -6.2(11) . . . . ?
C5 C6 C7 N7 166.8(7) . . . . ?
C1 C6 C7 N7 -13.8(12) . . . . ?
C7 N7 C8 C9 -153.3(7) . . . . ?
Ni1 N7 C8 C9 36.1(8) . . . . ?
N7 C8 C9 C10 -76.4(8) . . . . ?
C11 N8 C10 C9 143.9(7) . . . . ?
Ni1 N8 C10 C9 -23.5(9) . . . . ?
C8 C9 C10 N8 68.9(9) . . . . ?
C10 N8 C11 C12 177.3(7) . . . . ?
Ni1 N8 C11 C12 -15.5(11) . . . . ?
N8 C11 C12 C17 -171.7(8) . . . . ?
N8 C11 C12 C13 6.2(12) . . . . ?
Ni2 O2 C13 C12 162.1(5) . . . . ?
Ni1 O2 C13 C12 -4.7(9) . . . . ?
Ni2 O2 C13 C14 -17.7(10) . . . . ?
Ni1 O2 C13 C14 175.6(5) . . . . ?
C17 C12 C13 O2 -176.9(6) . . . . ?
C11 C12 C13 O2 5.2(11) . . . . ?
C17 C12 C13 C14 2.8(10) . . . . ?
C11 C12 C13 C14 -175.0(7) . . . . ?
O2 C13 C14 C15 175.4(7) . . . . ?
C12 C13 C14 C15 -4.4(10) . . . . ?
O2 C13 C14 N5 -10.0(10) . . . . ?
C12 C13 C14 N5 170.3(6) . . . . ?
N6 N5 C14 C15 19.4(9) . . . . ?
N4 N5 C14 C15 -160.2(7) . . . . ?
N6 N5 C14 C13 -155.6(7) . . . . ?
N4 N5 C14 C13 24.9(10) . . . . ?
C13 C14 C15 C16 3.6(11) . . . . ?
N5 C14 C15 C16 -171.3(7) . . . . ?
C14 C15 C16 C17 -0.9(11) . . . . ?
C14 C15 C16 C32 176.8(7) . . . . ?
C15 C16 C17 C12 -0.6(11) . . . . ?
C32 C16 C17 C12 -178.3(7) . . . . ?
C13 C12 C17 C16 -0.4(11) . . . . ?
C11 C12 C17 C16 177.6(7) . . . . ?
N2 N1 C18 C19 176.4(8) . . . . ?
Ni2 N1 C18 C19 11.7(12) . . . . ?
N2 N1 C18 C23 -2.6(8) . . . . ?
Ni2 N1 C18 C23 -167.3(5) . . . . ?
N1 C18 C19 C20 -177.7(8) . . . . ?
C23 C18 C19 C20 1.2(12) . . . . ?
C18 C19 C20 C21 0.1(13) . . . . ?
C19 C20 C21 C22 -0.6(16) . . . . ?
C20 C21 C22 C23 -0.2(15) . . . . ?
N2 N3 C23 C18 -2.0(8) . . . . ?
N2 N3 C23 C22 -175.4(9) . . . . ?
N1 C18 C23 N3 3.0(9) . . . . ?
C19 C18 C23 N3 -176.1(7) . . . . ?
N1 C18 C23 C22 177.1(8) . . . . ?
C19 C18 C23 C22 -2.0(12) . . . . ?
C21 C22 C23 N3 174.3(9) . . . . ?
C21 C22 C23 C18 1.5(13) . . . . ?
C3 C4 C24 C26 123.8(8) . . . . ?
C5 C4 C24 C26 -55.6(9) . . . . ?
C3 C4 C24 C25 6.0(11) . . . . ?
C5 C4 C24 C25 -173.4(7) . . . . ?
C3 C4 C24 C27 -113.3(8) . . . . ?
C5 C4 C24 C27 67.3(9) . . . . ?
C26 C24 C27 C28 -44.4(11) . . . . ?
C25 C24 C27 C28 78.0(10) . . . . ?
C4 C24 C27 C28 -162.3(7) . . . . ?
C24 C27 C28 C30 -169.2(8) . . . . ?
C24 C27 C28 C31 -49.0(11) . . . . ?
C24 C27 C28 C29 75.3(10) . . . . ?
C15 C16 C32 C34 54.0(9) . . . . ?
C17 C16 C32 C34 -128.4(8) . . . . ?
C15 C16 C32 C33 171.2(8) . . . . ?
C17 C16 C32 C33 -11.2(11) . . . . ?
C15 C16 C32 C35 -61.9(9) . . . . ?
C17 C16 C32 C35 115.7(8) . . . . ?
C34 C32 C35 C36 -170.9(8) . . . . ?
C33 C32 C35 C36 73.2(10) . . . . ?
C16 C32 C35 C36 -53.3(10) . . . . ?
C32 C35 C36 C37 73.7(11) . . . . ?
C32 C35 C36 C39 -49.8(11) . . . . ?
C32 C35 C36 C38 -169.6(9) . . . . ?
N5 N4 C40 C45 -0.7(7) . . . . ?
Ni2 N4 C40 C45 -169.0(5) . . . . ?
N5 N4 C40 C41 179.9(7) . . . . ?
Ni2 N4 C40 C41 11.6(11) . . . . ?
N4 C40 C41 C42 176.5(7) . . . . ?
C45 C40 C41 C42 -2.9(11) . . . . ?
C40 C41 C42 C43 0.8(12) . . . . ?
C41 C42 C43 C44 1.5(14) . . . . ?
C42 C43 C44 C45 -1.7(12) . . . . ?
N5 N6 C45 C40 -1.5(8) . . . . ?
N5 N6 C45 C44 176.6(8) . . . . ?
N4 C40 C45 N6 1.5(8) . . . . ?
C41 C40 C45 N6 -179.1(7) . . . . ?
N4 C40 C45 C44 -176.8(7) . . . . ?
C41 C40 C45 C44 2.7(11) . . . . ?
C43 C44 C45 N6 -178.2(8) . . . . ?
C43 C44 C45 C40 -0.3(11) . . . . ?
Ni1 O3 C46 C47 105.9(8) . . . . ?
Ni1 O3 C46 C51 -73.1(9) . . . . ?
O3 C46 C47 C48 -172.0(8) . . . . ?
C51 C46 C47 C48 7.0(11) . . . . ?
O3 C46 C47 N9 6.7(12) . . . . ?
C51 C46 C47 N9 -174.3(7) . . . . ?
O4 N9 C47 C48 -143.0(8) . . . . ?
O5 N9 C47 C48 36.2(10) . . . . ?
O4 N9 C47 C46 38.1(10) . . . . ?
O5 N9 C47 C46 -142.6(7) . . . . ?
C46 C47 C48 C49 -5.0(13) . . . . ?
N9 C47 C48 C49 176.2(8) . . . . ?
C47 C48 C49 C50 0.0(14) . . . . ?
C47 C48 C49 N10 -179.0(8) . . . . ?
O7 N10 C49 C48 -177.8(10) . . . . ?
O6 N10 C49 C48 0.0(16) . . . . ?
O7 N10 C49 C50 3.2(16) . . . . ?
O6 N10 C49 C50 -179.1(11) . . . . ?
C48 C49 C50 C51 2.3(14) . . . . ?
N10 C49 C50 C51 -178.7(9) . . . . ?
C49 C50 C51 C46 0.1(14) . . . . ?
O3 C46 C51 C50 174.6(8) . . . . ?
C47 C46 C51 C50 -4.5(12) . . . . ?
O8 C52 C53 C54 176.5(7) . . . . ?
C57 C52 C53 C54 -2.6(11) . . . . ?
O8 C52 C53 N11 0.3(11) . . . . ?
C57 C52 C53 N11 -178.7(6) . . . . ?
O10 N11 C53 C54 -25.8(10) . . . . ?
O9 N11 C53 C54 153.8(7) . . . . ?
O10 N11 C53 C52 150.6(7) . . . . ?
O9 N11 C53 C52 -29.8(10) . . . . ?
C52 C53 C54 C55 1.7(12) . . . . ?
N11 C53 C54 C55 177.9(7) . . . . ?
C53 C54 C55 C56 -0.6(11) . . . . ?
C53 C54 C55 N12 -176.9(7) . . . . ?
O12 N12 C55 C54 -178.8(8) . . . . ?
O11 N12 C55 C54 2.2(11) . . . . ?
O12 N12 C55 C56 4.9(11) . . . . ?
O11 N12 C55 C56 -174.2(8) . . . . ?
C54 C55 C56 C57 0.7(12) . . . . ?
N12 C55 C56 C57 177.0(7) . . . . ?
C55 C56 C57 C52 -1.8(12) . . . . ?
O8 C52 C57 C56 -176.5(7) . . . . ?
C53 C52 C57 C56 2.7(11) . . . . ?
C4S O1S C1S C2S -10.7(11) . . . . ?
O1S C1S C2S C3S 28.7(9) . . . . ?
C1S C2S C3S C4S -34.7(9) . . . . ?
C1S O1S C4S C3S -12.1(12) . . . . ?
C2S C3S C4S O1S 29.4(11) . . . . ?
C5S C6S C7S C8S -180.0(18) . . . . ?
C6S C7S C8S C9S -174(3) . . . . ?
C7S C8S C9S C10S -178(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.51
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.158
