# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ctt06
_database_code_depnum_ccdc_archive 'CCDC 1943723'
loop_
_audit_author_name
_audit_author_address
'Su Yu CHIA'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-07-28 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H74 N10 Ni2 O7'
_chemical_formula_weight         1188.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   13.7399(12)
_cell_length_b                   13.7733(13)
_cell_length_c                   17.2885(16)
_cell_angle_alpha                81.371(4)
_cell_angle_beta                 73.997(3)
_cell_angle_gamma                86.306(4)
_cell_volume                     3108.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      43.32

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7960
_exptl_absorpt_correction_T_max  0.9128
_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            117356
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         43.41
_reflns_number_total             32060
_reflns_number_gt                22791
_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)+(0.0714P)²+2.4616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         32060
_refine_ls_number_parameters     722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1344
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.321877(13) 0.313637(13) 0.161752(10) 0.01356(4) Uani 1 1 d . . .
Ni2 Ni 0.117522(12) 0.319622(12) 0.279492(10) 0.01252(4) Uani 1 1 d . . .
O1 O 0.21081(7) 0.22017(7) 0.22398(6) 0.01443(16) Uani 1 1 d . . .
O2 O 0.21185(7) 0.42227(7) 0.20044(6) 0.01430(16) Uani 1 1 d . . .
O3 O 0.36136(8) 0.31072(8) 0.26911(6) 0.01794(18) Uani 1 1 d . . .
O4 O 0.20788(7) 0.30933(8) 0.35951(6) 0.01621(17) Uani 1 1 d . . .
O5 O 0.27069(8) 0.31642(8) 0.05799(6) 0.01974(19) Uani 1 1 d . . .
O6 O 0.41541(10) 0.28202(13) -0.03179(8) 0.0377(3) Uani 1 1 d . . .
N1 N 0.04210(9) 0.30972(8) 0.18668(7) 0.01495(19) Uani 1 1 d . . .
N2 N 0.05134(9) 0.23499(9) 0.14256(7) 0.01559(19) Uani 1 1 d . . .
N3 N 0.00164(10) 0.24688(10) 0.08547(8) 0.0213(2) Uani 1 1 d . . .
N4 N 0.04667(8) 0.44033(8) 0.33132(7) 0.01435(18) Uani 1 1 d . . .
N5 N 0.09828(8) 0.51477(8) 0.34161(7) 0.01329(18) Uani 1 1 d . . .
N6 N 0.04499(9) 0.57515(9) 0.39195(7) 0.0168(2) Uani 1 1 d . . .
N7 N 0.42241(9) 0.19370(9) 0.13614(7) 0.01598(19) Uani 1 1 d . . .
H1 H 0.4320(18) 0.1930(18) 0.0807(15) 0.030(6) Uiso 1 1 d . . .
N8 N 0.42937(9) 0.41014(9) 0.09605(7) 0.0173(2) Uani 1 1 d . . .
H2 H 0.438(2) 0.3876(19) 0.0474(16) 0.038(7) Uiso 1 1 d . . .
N9 N 0.01968(9) 0.21930(9) 0.36541(7) 0.0167(2) Uani 1 1 d . . .
N10 N -0.15779(13) 0.01231(12) 0.54379(10) 0.0340(3) Uani 1 1 d . . .
C1 C 0.20021(10) 0.15377(9) 0.17957(8) 0.0137(2) Uani 1 1 d . . .
C2 C 0.11822(10) 0.15104(10) 0.14629(8) 0.0149(2) Uani 1 1 d . . .
C3 C 0.10684(11) 0.07218(10) 0.10737(9) 0.0179(2) Uani 1 1 d . . .
H3B H 0.0489 0.0705 0.0877 0.022 Uiso 1 1 calc R . .
C4 C 0.17908(11) -0.00396(10) 0.09696(8) 0.0173(2) Uani 1 1 d . . .
C5 C 0.26751(11) 0.00610(10) 0.11993(8) 0.0168(2) Uani 1 1 d . . .
H5A H 0.3210 -0.0413 0.1082 0.020 Uiso 1 1 calc R . .
C6 C 0.27942(10) 0.08353(10) 0.15954(8) 0.0154(2) Uani 1 1 d . . .
C7 C 0.37684(11) 0.09878(10) 0.18000(9) 0.0177(2) Uani 1 1 d . . .
H7A H 0.3631 0.0988 0.2393 0.021 Uiso 1 1 calc R . .
H7B H 0.4253 0.0440 0.1646 0.021 Uiso 1 1 calc R . .
C8 C 0.52151(11) 0.20660(11) 0.15101(9) 0.0203(3) Uani 1 1 d . . .
H8A H 0.5653 0.1480 0.1383 0.024 Uiso 1 1 calc R . .
H8B H 0.5111 0.2114 0.2093 0.024 Uiso 1 1 calc R . .
C9 C 0.57543(11) 0.29834(12) 0.10002(10) 0.0222(3) Uani 1 1 d . . .
H9A H 0.6448 0.2969 0.1068 0.027 Uiso 1 1 calc R . .
H9B H 0.5820 0.2941 0.0421 0.027 Uiso 1 1 calc R . .
C10 C 0.52532(11) 0.39745(12) 0.11916(9) 0.0206(3) Uani 1 1 d . . .
H10A H 0.5121 0.4009 0.1780 0.025 Uiso 1 1 calc R . .
H10B H 0.5714 0.4510 0.0890 0.025 Uiso 1 1 calc R . .
C11 C 0.38526(11) 0.51096(11) 0.09334(8) 0.0186(2) Uani 1 1 d . . .
H11A H 0.3331 0.5158 0.0631 0.022 Uiso 1 1 calc R . .
H11B H 0.4391 0.5575 0.0630 0.022 Uiso 1 1 calc R . .
C12 C 0.33798(10) 0.54103(10) 0.17597(8) 0.0158(2) Uani 1 1 d . . .
C13 C 0.24707(9) 0.49586(9) 0.22478(7) 0.0134(2) Uani 1 1 d . . .
C14 C 0.19979(9) 0.53756(10) 0.29621(8) 0.0137(2) Uani 1 1 d . . .
C15 C 0.24570(10) 0.61064(10) 0.32159(8) 0.0150(2) Uani 1 1 d . . .
H15A H 0.2127 0.6343 0.3714 0.018 Uiso 1 1 calc R . .
C16 C 0.33776(10) 0.64900(10) 0.27591(8) 0.0155(2) Uani 1 1 d . . .
C17 C 0.38059(10) 0.61493(10) 0.20073(8) 0.0168(2) Uani 1 1 d . . .
H17A H 0.4409 0.6437 0.1658 0.020 Uiso 1 1 calc R . .
C18 C -0.01798(10) 0.37622(10) 0.15421(8) 0.0163(2) Uani 1 1 d . . .
C19 C -0.05261(12) 0.47115(11) 0.17229(9) 0.0216(3) Uani 1 1 d . . .
H19A H -0.0359 0.4987 0.2140 0.026 Uiso 1 1 calc R . .
C20 C -0.11179(14) 0.52162(12) 0.12641(11) 0.0276(3) Uani 1 1 d . . .
H20A H -0.1363 0.5857 0.1370 0.033 Uiso 1 1 calc R . .
C21 C -0.13777(15) 0.48166(13) 0.06358(12) 0.0314(4) Uani 1 1 d . . .
H21A H -0.1786 0.5197 0.0335 0.038 Uiso 1 1 calc R . .
C22 C -0.10513(14) 0.38971(13) 0.04571(11) 0.0291(3) Uani 1 1 d . . .
H22A H -0.1228 0.3627 0.0041 0.035 Uiso 1 1 calc R . .
C23 C -0.04384(12) 0.33667(11) 0.09194(9) 0.0205(3) Uani 1 1 d . . .
C24 C 0.16321(12) -0.09158(11) 0.05652(10) 0.0216(3) Uani 1 1 d . . .
C25 C 0.17104(18) -0.05350(15) -0.03373(11) 0.0347(4) Uani 1 1 d . . .
H25A H 0.2385 -0.0272 -0.0602 0.052 Uiso 1 1 calc R . .
H25B H 0.1197 -0.0015 -0.0373 0.052 Uiso 1 1 calc R . .
H25C H 0.1599 -0.1076 -0.0609 0.052 Uiso 1 1 calc R . .
C26 C 0.24609(15) -0.17155(13) 0.05814(13) 0.0317(4) Uani 1 1 d . . .
H26A H 0.2481 -0.1928 0.1144 0.048 Uiso 1 1 calc R . .
H26B H 0.3118 -0.1452 0.0262 0.048 Uiso 1 1 calc R . .
H26C H 0.2312 -0.2277 0.0349 0.048 Uiso 1 1 calc R . .
C27 C 0.05555(13) -0.13333(11) 0.09383(10) 0.0239(3) Uani 1 1 d . . .
H27A H 0.0073 -0.0773 0.0905 0.029 Uiso 1 1 calc R . .
H27B H 0.0458 -0.1780 0.0569 0.029 Uiso 1 1 calc R . .
C28 C 0.02035(15) -0.18900(13) 0.18108(12) 0.0304(3) Uani 1 1 d . . .
C29 C 0.0617(2) -0.29562(16) 0.18610(16) 0.0512(6) Uani 1 1 d . . .
H29A H 0.0306 -0.3312 0.2399 0.077 Uiso 1 1 calc R . .
H29B H 0.1354 -0.2958 0.1771 0.077 Uiso 1 1 calc R . .
H29C H 0.0457 -0.3278 0.1444 0.077 Uiso 1 1 calc R . .
C30 C -0.0948(2) -0.1933(2) 0.20159(18) 0.0542(6) Uani 1 1 d . . .
H30A H -0.1242 -0.1267 0.2035 0.081 Uiso 1 1 calc R . .
H30B H -0.1203 -0.2332 0.2546 0.081 Uiso 1 1 calc R . .
H30C H -0.1138 -0.2229 0.1599 0.081 Uiso 1 1 calc R . .
C31 C 0.0478(2) -0.13930(18) 0.24487(13) 0.0437(5) Uani 1 1 d . . .
H31A H 0.0185 -0.0725 0.2442 0.066 Uiso 1 1 calc R . .
H31B H 0.1216 -0.1365 0.2329 0.066 Uiso 1 1 calc R . .
H31C H 0.0209 -0.1769 0.2987 0.066 Uiso 1 1 calc R . .
C32 C 0.38929(11) 0.73051(10) 0.30051(9) 0.0176(2) Uani 1 1 d . . .
C33 C 0.33607(13) 0.75124(12) 0.38695(10) 0.0250(3) Uani 1 1 d . . .
H33A H 0.2668 0.7755 0.3895 0.037 Uiso 1 1 calc R . .
H33B H 0.3733 0.8009 0.4016 0.037 Uiso 1 1 calc R . .
H33C H 0.3341 0.6906 0.4250 0.037 Uiso 1 1 calc R . .
C34 C 0.37912(13) 0.82519(11) 0.24247(11) 0.0256(3) Uani 1 1 d . . .
H34A H 0.3076 0.8382 0.2443 0.038 Uiso 1 1 calc R . .
H34B H 0.4177 0.8169 0.1869 0.038 Uiso 1 1 calc R . .
H34C H 0.4056 0.8806 0.2594 0.038 Uiso 1 1 calc R . .
C35 C 0.50475(11) 0.71025(12) 0.28762(10) 0.0221(3) Uani 1 1 d . . .
H35A H 0.5326 0.6996 0.2302 0.027 Uiso 1 1 calc R . .
H35B H 0.5336 0.7721 0.2932 0.027 Uiso 1 1 calc R . .
C36 C 0.54971(13) 0.62688(14) 0.33881(11) 0.0277(3) Uani 1 1 d . . .
C37 C 0.49863(18) 0.52887(16) 0.35007(16) 0.0433(5) Uani 1 1 d . . .
H37A H 0.5328 0.4785 0.3803 0.065 Uiso 1 1 calc R . .
H37B H 0.5028 0.5100 0.2968 0.065 Uiso 1 1 calc R . .
H37C H 0.4274 0.5351 0.3804 0.065 Uiso 1 1 calc R . .
C38 C 0.66117(16) 0.6152(2) 0.29375(17) 0.0543(7) Uani 1 1 d . . .
H38A H 0.6943 0.5668 0.3265 0.081 Uiso 1 1 calc R . .
H38B H 0.6942 0.6785 0.2844 0.081 Uiso 1 1 calc R . .
H38C H 0.6667 0.5928 0.2415 0.081 Uiso 1 1 calc R . .
C39 C 0.5448(2) 0.6528(2) 0.42312(16) 0.0567(7) Uani 1 1 d . . .
H39A H 0.5848 0.6042 0.4498 0.085 Uiso 1 1 calc R . .
H39B H 0.4742 0.6525 0.4561 0.085 Uiso 1 1 calc R . .
H39C H 0.5723 0.7182 0.4174 0.085 Uiso 1 1 calc R . .
C40 C -0.04858(9) 0.45412(10) 0.37833(8) 0.0146(2) Uani 1 1 d . . .
C41 C -0.13755(11) 0.40252(11) 0.38887(9) 0.0194(2) Uani 1 1 d . . .
H41A H -0.1379 0.3471 0.3622 0.023 Uiso 1 1 calc R . .
C42 C -0.22387(11) 0.43703(12) 0.43994(9) 0.0209(3) Uani 1 1 d . . .
H42A H -0.2859 0.4053 0.4478 0.025 Uiso 1 1 calc R . .
C43 C -0.22349(11) 0.51840(12) 0.48138(9) 0.0223(3) Uani 1 1 d . . .
H43A H -0.2847 0.5377 0.5177 0.027 Uiso 1 1 calc R . .
C44 C -0.13791(11) 0.56982(12) 0.47071(9) 0.0217(3) Uani 1 1 d . . .
H44A H -0.1383 0.6246 0.4982 0.026 Uiso 1 1 calc R . .
C45 C -0.04889(10) 0.53725(10) 0.41665(8) 0.0163(2) Uani 1 1 d . . .
C46 C 0.30328(10) 0.30254(10) 0.34010(8) 0.0147(2) Uani 1 1 d . . .
C47 C 0.35495(12) 0.28217(12) 0.40817(9) 0.0217(3) Uani 1 1 d . . .
H47A H 0.3968 0.2219 0.4022 0.033 Uiso 1 1 calc R . .
H47B H 0.3036 0.2741 0.4606 0.033 Uiso 1 1 calc R . .
H47C H 0.3979 0.3373 0.4056 0.033 Uiso 1 1 calc R . .
C48 C 0.32029(12) 0.28655(11) -0.00740(8) 0.0202(2) Uani 1 1 d . . .
C49 C 0.25955(15) 0.25152(15) -0.05856(10) 0.0302(3) Uani 1 1 d . . .
H49A H 0.2875 0.2787 -0.1157 0.045 Uiso 1 1 calc R . .
H49B H 0.1888 0.2736 -0.0401 0.045 Uiso 1 1 calc R . .
H49C H 0.2631 0.1796 -0.0530 0.045 Uiso 1 1 calc R . .
C50 C 0.00665(12) 0.21978(11) 0.44564(9) 0.0218(3) Uani 1 1 d . . .
H50A H 0.0407 0.2683 0.4612 0.026 Uiso 1 1 calc R . .
C51 C -0.05235(13) 0.15518(12) 0.50669(9) 0.0235(3) Uani 1 1 d . . .
H51A H -0.0587 0.1608 0.5620 0.028 Uiso 1 1 calc R . .
C52 C -0.10311(11) 0.08085(12) 0.48689(10) 0.0225(3) Uani 1 1 d . . .
C53 C -0.09224(14) 0.08214(13) 0.40327(10) 0.0286(3) Uani 1 1 d . . .
H53A H -0.1267 0.0358 0.3856 0.034 Uiso 1 1 calc R . .
C54 C -0.03172(12) 0.15060(12) 0.34690(9) 0.0227(3) Uani 1 1 d . . .
H54A H -0.0261 0.1489 0.2911 0.027 Uiso 1 1 calc R . .
C55 C -0.2120(2) -0.0608(2) 0.52108(18) 0.0614(8) Uani 1 1 d . . .
H55A H -0.1670 -0.0903 0.4756 0.092 Uiso 1 1 calc R . .
H55B H -0.2707 -0.0296 0.5047 0.092 Uiso 1 1 calc R . .
H55C H -0.2350 -0.1120 0.5675 0.092 Uiso 1 1 calc R . .
C56 C -0.16848(17) 0.00961(15) 0.62997(12) 0.0375(4) Uani 1 1 d . . .
H56A H -0.1041 0.0264 0.6380 0.056 Uiso 1 1 calc R . .
H56B H -0.1872 -0.0565 0.6581 0.056 Uiso 1 1 calc R . .
H56C H -0.2213 0.0571 0.6519 0.056 Uiso 1 1 calc R . .
O1S O 0.5194(3) 0.9129(3) 0.0483(2) 0.1325(17) Uani 1 1 d . . .
C1S C -0.3051(4) 0.3152(4) 0.2755(3) 0.0932(12) Uiso 1 1 d . . .
C2S C -0.2608(4) 0.2170(4) 0.2529(3) 0.0901(12) Uiso 1 1 d . . .
C3S C -0.3306(4) 0.1371(4) 0.3180(3) 0.1011(14) Uiso 1 1 d . . .
C4S C -0.2996(8) 0.0412(8) 0.2852(6) 0.191(4) Uiso 1 1 d . . .
C5S C -0.3595(11) -0.0503(10) 0.3478(8) 0.244(5) Uiso 1 1 d . . .
C6S C -0.4759(13) -0.0286(12) 0.3895(10) 0.300(7) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0189(10) . ?
Ni1 N8 2.0281(12) . ?
Ni1 O3 2.0666(10) . ?
Ni1 O5 2.0942(11) . ?
Ni1 N7 2.1027(12) . ?
Ni1 O2 2.1031(10) . ?
Ni1 Ni2 2.9838(3) . ?
Ni2 O1 1.9825(10) . ?
Ni2 O2 2.0557(9) . ?
Ni2 N4 2.0669(12) . ?
Ni2 O4 2.0835(10) . ?
Ni2 N9 2.1084(11) . ?
Ni2 N1 2.1606(11) . ?
O1 C1 1.3178(16) . ?
O2 C13 1.3197(16) . ?
O3 C46 1.2594(17) . ?
O4 C46 1.2611(16) . ?
O5 C48 1.2611(18) . ?
O6 C48 1.258(2) . ?
N1 N2 1.3500(16) . ?
N1 C18 1.3562(17) . ?
N2 N3 1.3327(16) . ?
N2 C2 1.4348(17) . ?
N3 C23 1.3548(19) . ?
N4 N5 1.3430(15) . ?
N4 C40 1.3555(17) . ?
N5 N6 1.3314(16) . ?
N5 C14 1.4278(16) . ?
N6 C45 1.3545(17) . ?
N7 C8 1.4798(18) . ?
N7 C7 1.4908(18) . ?
N7 H1 0.93(2) . ?
N8 C10 1.4723(19) . ?
N8 C11 1.4783(19) . ?
N8 H2 0.91(3) . ?
N9 C54 1.3409(18) . ?
N9 C50 1.3498(18) . ?
N10 C52 1.352(2) . ?
N10 C56 1.451(3) . ?
N10 C55 1.449(3) . ?
C1 C2 1.4038(18) . ?
C1 C6 1.4133(18) . ?
C2 C3 1.3986(18) . ?
C3 C4 1.3934(19) . ?
C3 H3B 0.9500 . ?
C4 C5 1.3992(19) . ?
C4 C24 1.5375(19) . ?
C5 C6 1.3916(19) . ?
C5 H5A 0.9500 . ?
C6 C7 1.5102(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.533(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.528(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5052(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.3813(19) . ?
C12 C13 1.4215(17) . ?
C13 C14 1.4141(18) . ?
C14 C15 1.4037(18) . ?
C15 C16 1.3832(18) . ?
C15 H15A 0.9500 . ?
C16 C17 1.4076(19) . ?
C16 C32 1.5344(18) . ?
C17 H17A 0.9500 . ?
C18 C19 1.412(2) . ?
C18 C23 1.4121(19) . ?
C19 C20 1.375(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.424(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.367(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.414(2) . ?
C22 H22A 0.9500 . ?
C24 C26 1.535(2) . ?
C24 C25 1.546(2) . ?
C24 C27 1.551(2) . ?
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 1.548(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.522(3) . ?
C28 C30 1.526(3) . ?
C28 C29 1.539(3) . ?
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 C33 1.532(2) . ?
C32 C34 1.545(2) . ?
C32 C35 1.553(2) . ?
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 1.546(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.523(3) . ?
C36 C38 1.525(3) . ?
C36 C39 1.535(3) . ?
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 1.4055(19) . ?
C40 C41 1.4082(18) . ?
C41 C42 1.374(2) . ?
C41 H41A 0.9500 . ?
C42 C43 1.419(2) . ?
C42 H42A 0.9500 . ?
C43 C44 1.366(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.4127(19) . ?
C44 H44A 0.9500 . ?
C46 C47 1.5178(18) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.516(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.379(2) . ?
C50 H50A 0.9500 . ?
C51 C52 1.407(2) . ?
C51 H51A 0.9500 . ?
C52 C53 1.409(2) . ?
C53 C54 1.382(2) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C1S C2S 1.509(7) . ?
C2S C3S 1.603(7) . ?
C3S C4S 1.505(11) . ?
C4S C5S 1.634(14) . ?
C5S C6S 1.591(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N8 177.42(5) . . ?
O1 Ni1 O3 87.33(4) . . ?
N8 Ni1 O3 94.86(5) . . ?
O1 Ni1 O5 89.36(4) . . ?
N8 Ni1 O5 88.40(5) . . ?
O3 Ni1 O5 175.78(4) . . ?
O1 Ni1 N7 89.93(4) . . ?
N8 Ni1 N7 91.49(5) . . ?
O3 Ni1 N7 88.47(4) . . ?
O5 Ni1 N7 94.13(4) . . ?
O1 Ni1 O2 83.76(4) . . ?
N8 Ni1 O2 94.94(5) . . ?
O3 Ni1 O2 87.94(4) . . ?
O5 Ni1 O2 89.11(4) . . ?
N7 Ni1 O2 172.88(4) . . ?
O1 Ni1 Ni2 41.32(3) . . ?
N8 Ni1 Ni2 137.79(4) . . ?
O3 Ni1 Ni2 79.35(3) . . ?
O5 Ni1 Ni2 96.44(3) . . ?
N7 Ni1 Ni2 129.63(3) . . ?
O2 Ni1 Ni2 43.52(3) . . ?
O1 Ni2 O2 85.92(4) . . ?
O1 Ni2 N4 168.21(4) . . ?
O2 Ni2 N4 83.91(4) . . ?
O1 Ni2 O4 86.76(4) . . ?
O2 Ni2 O4 90.42(4) . . ?
N4 Ni2 O4 87.36(4) . . ?
O1 Ni2 N9 96.55(4) . . ?
O2 Ni2 N9 176.93(4) . . ?
N4 Ni2 N9 93.43(5) . . ?
O4 Ni2 N9 87.90(4) . . ?
O1 Ni2 N1 82.82(4) . . ?
O2 Ni2 N1 89.28(4) . . ?
N4 Ni2 N1 102.97(4) . . ?
O4 Ni2 N1 169.58(4) . . ?
N9 Ni2 N1 92.83(5) . . ?
O1 Ni2 Ni1 42.25(3) . . ?
O2 Ni2 Ni1 44.79(3) . . ?
N4 Ni2 Ni1 126.49(3) . . ?
O4 Ni2 Ni1 80.28(3) . . ?
N9 Ni2 Ni1 137.25(3) . . ?
N1 Ni2 Ni1 92.23(3) . . ?
C1 O1 Ni2 133.45(9) . . ?
C1 O1 Ni1 111.06(8) . . ?
Ni2 O1 Ni1 96.43(4) . . ?
C13 O2 Ni2 122.64(8) . . ?
C13 O2 Ni1 113.89(8) . . ?
Ni2 O2 Ni1 91.69(4) . . ?
C46 O3 Ni1 127.49(9) . . ?
C46 O4 Ni2 125.60(9) . . ?
C48 O5 Ni1 125.66(10) . . ?
N2 N1 C18 103.31(10) . . ?
N2 N1 Ni2 126.27(9) . . ?
C18 N1 Ni2 130.26(9) . . ?
N3 N2 N1 115.93(11) . . ?
N3 N2 C2 118.40(11) . . ?
N1 N2 C2 125.27(11) . . ?
N2 N3 C23 103.67(11) . . ?
N5 N4 C40 104.04(11) . . ?
N5 N4 Ni2 122.59(8) . . ?
C40 N4 Ni2 131.41(9) . . ?
N6 N5 N4 115.45(10) . . ?
N6 N5 C14 119.89(11) . . ?
N4 N5 C14 124.29(11) . . ?
N5 N6 C45 103.70(11) . . ?
C8 N7 C7 111.31(11) . . ?
C8 N7 Ni1 112.70(9) . . ?
C7 N7 Ni1 111.98(9) . . ?
C8 N7 H1 108.8(15) . . ?
C7 N7 H1 107.9(15) . . ?
Ni1 N7 H1 103.7(15) . . ?
C10 N8 C11 115.44(12) . . ?
C10 N8 Ni1 114.04(9) . . ?
C11 N8 Ni1 109.66(8) . . ?
C10 N8 H2 109.2(16) . . ?
C11 N8 H2 110.6(17) . . ?
Ni1 N8 H2 96.3(16) . . ?
C54 N9 C50 114.99(12) . . ?
C54 N9 Ni2 124.74(10) . . ?
C50 N9 Ni2 120.25(9) . . ?
C52 N10 C56 122.58(17) . . ?
C52 N10 C55 120.83(17) . . ?
C56 N10 C55 116.55(17) . . ?
O1 C1 C2 124.65(12) . . ?
O1 C1 C6 118.18(11) . . ?
C2 C1 C6 117.06(12) . . ?
C3 C2 C1 121.11(12) . . ?
C3 C2 N2 118.22(11) . . ?
C1 C2 N2 120.21(11) . . ?
C4 C3 C2 121.05(12) . . ?
C4 C3 H3B 119.5 . . ?
C2 C3 H3B 119.5 . . ?
C3 C4 C5 117.43(12) . . ?
C3 C4 C24 120.11(12) . . ?
C5 C4 C24 122.34(13) . . ?
C6 C5 C4 121.89(13) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C1 120.26(12) . . ?
C5 C6 C7 122.41(12) . . ?
C1 C6 C7 117.29(12) . . ?
N7 C7 C6 110.61(11) . . ?
N7 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
N7 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N7 C8 C9 112.63(12) . . ?
N7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 116.61(12) . . ?
C10 C9 H9A 108.1 . . ?
C8 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
N8 C10 C9 110.08(12) . . ?
N8 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N8 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
N8 C11 C12 113.64(11) . . ?
N8 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N8 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C17 C12 C13 121.68(12) . . ?
C17 C12 C11 119.52(12) . . ?
C13 C12 C11 118.71(12) . . ?
O2 C13 C14 125.22(11) . . ?
O2 C13 C12 119.52(12) . . ?
C14 C13 C12 115.23(11) . . ?
C15 C14 C13 122.01(11) . . ?
C15 C14 N5 116.33(12) . . ?
C13 C14 N5 121.35(11) . . ?
C16 C15 C14 121.62(12) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 116.74(12) . . ?
C15 C16 C32 123.24(12) . . ?
C17 C16 C32 119.86(12) . . ?
C12 C17 C16 122.25(12) . . ?
C12 C17 H17A 118.9 . . ?
C16 C17 H17A 118.9 . . ?
N1 C18 C19 130.85(13) . . ?
N1 C18 C23 108.41(12) . . ?
C19 C18 C23 120.74(13) . . ?
C20 C19 C18 116.58(14) . . ?
C20 C19 H19A 121.7 . . ?
C18 C19 H19A 121.7 . . ?
C19 C20 C21 122.62(15) . . ?
C19 C20 H20A 118.7 . . ?
C21 C20 H20A 118.7 . . ?
C22 C21 C20 121.38(15) . . ?
C22 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C21 C22 C23 116.94(15) . . ?
C21 C22 H22A 121.5 . . ?
C23 C22 H22A 121.5 . . ?
N3 C23 C18 108.68(12) . . ?
N3 C23 C22 129.55(14) . . ?
C18 C23 C22 121.74(14) . . ?
C26 C24 C4 111.82(12) . . ?
C26 C24 C25 107.08(15) . . ?
C4 C24 C25 107.61(13) . . ?
C26 C24 C27 111.89(14) . . ?
C4 C24 C27 111.61(13) . . ?
C25 C24 C27 106.48(13) . . ?
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 . . ?
C28 C27 C24 123.20(13) . . ?
C28 C27 H27A 106.5 . . ?
C24 C27 H27A 106.5 . . ?
C28 C27 H27B 106.5 . . ?
C24 C27 H27B 106.5 . . ?
H27A C27 H27B 106.5 . . ?
C31 C28 C30 108.4(2) . . ?
C31 C28 C29 108.88(18) . . ?
C30 C28 C29 107.21(19) . . ?
C31 C28 C27 113.91(15) . . ?
C30 C28 C27 106.39(17) . . ?
C29 C28 C27 111.73(17) . . ?
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 . . ?
C33 C32 C16 111.84(11) . . ?
C33 C32 C34 107.07(13) . . ?
C16 C32 C34 106.90(11) . . ?
C33 C32 C35 112.34(12) . . ?
C16 C32 C35 112.30(12) . . ?
C34 C32 C35 105.91(12) . . ?
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 . . ?
C36 C35 C32 123.52(12) . . ?
C36 C35 H35A 106.4 . . ?
C32 C35 H35A 106.4 . . ?
C36 C35 H35B 106.4 . . ?
C32 C35 H35B 106.4 . . ?
H35A C35 H35B 106.5 . . ?
C37 C36 C38 108.8(2) . . ?
C37 C36 C39 108.23(19) . . ?
C38 C36 C39 107.59(19) . . ?
C37 C36 C35 113.43(14) . . ?
C38 C36 C35 106.66(15) . . ?
C39 C36 C35 111.93(17) . . ?
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 107.84(11) . . ?
N4 C40 C41 130.39(13) . . ?
C45 C40 C41 121.72(12) . . ?
C42 C41 C40 116.11(13) . . ?
C42 C41 H41A 121.9 . . ?
C40 C41 H41A 121.9 . . ?
C41 C42 C43 122.25(13) . . ?
C41 C42 H42A 118.9 . . ?
C43 C42 H42A 118.9 . . ?
C44 C43 C42 122.10(14) . . ?
C44 C43 H43A 119.0 . . ?
C42 C43 H43A 119.0 . . ?
C43 C44 C45 116.55(14) . . ?
C43 C44 H44A 121.7 . . ?
C45 C44 H44A 121.7 . . ?
N6 C45 C40 108.97(12) . . ?
N6 C45 C44 129.83(13) . . ?
C40 C45 C44 121.19(12) . . ?
O3 C46 O4 126.57(12) . . ?
O3 C46 C47 115.68(12) . . ?
O4 C46 C47 117.75(12) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O6 C48 O5 124.80(14) . . ?
O6 C48 C49 118.42(14) . . ?
O5 C48 C49 116.76(14) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N9 C50 C51 124.97(14) . . ?
N9 C50 H50A 117.5 . . ?
C51 C50 H50A 117.5 . . ?
C50 C51 C52 119.84(14) . . ?
C50 C51 H51A 120.1 . . ?
C52 C51 H51A 120.1 . . ?
N10 C52 C51 122.58(15) . . ?
N10 C52 C53 122.14(15) . . ?
C51 C52 C53 115.28(13) . . ?
C54 C53 C52 120.26(14) . . ?
C54 C53 H53A 119.9 . . ?
C52 C53 H53A 119.9 . . ?
N9 C54 C53 124.59(14) . . ?
N9 C54 H54A 117.7 . . ?
C53 C54 H54A 117.7 . . ?
N10 C55 H55A 109.5 . . ?
N10 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N10 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N10 C56 H56A 109.5 . . ?
N10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C1S C2S C3S 105.2(4) . . ?
C4S C3S C2S 104.6(5) . . ?
C3S C4S C5S 111.1(8) . . ?
C6S C5S C4S 115.1(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 Ni1 Ni2 O1 176.37(7) . . . . ?
O3 Ni1 Ni2 O1 -98.17(5) . . . . ?
O5 Ni1 Ni2 O1 81.64(5) . . . . ?
N7 Ni1 Ni2 O1 -19.18(6) . . . . ?
O2 Ni1 Ni2 O1 163.50(6) . . . . ?
O1 Ni1 Ni2 O2 -163.50(6) . . . . ?
N8 Ni1 Ni2 O2 12.87(6) . . . . ?
O3 Ni1 Ni2 O2 98.33(5) . . . . ?
O5 Ni1 Ni2 O2 -81.87(5) . . . . ?
N7 Ni1 Ni2 O2 177.32(6) . . . . ?
O1 Ni1 Ni2 N4 175.28(6) . . . . ?
N8 Ni1 Ni2 N4 -8.35(7) . . . . ?
O3 Ni1 Ni2 N4 77.11(5) . . . . ?
O5 Ni1 Ni2 N4 -103.08(5) . . . . ?
N7 Ni1 Ni2 N4 156.10(6) . . . . ?
O2 Ni1 Ni2 N4 -21.21(6) . . . . ?
O1 Ni1 Ni2 O4 95.94(5) . . . . ?
N8 Ni1 Ni2 O4 -87.69(6) . . . . ?
O3 Ni1 Ni2 O4 -2.23(4) . . . . ?
O5 Ni1 Ni2 O4 177.58(4) . . . . ?
N7 Ni1 Ni2 O4 76.76(5) . . . . ?
O2 Ni1 Ni2 O4 -100.56(5) . . . . ?
O1 Ni1 Ni2 N9 19.82(6) . . . . ?
N8 Ni1 Ni2 N9 -163.81(7) . . . . ?
O3 Ni1 Ni2 N9 -78.35(6) . . . . ?
O5 Ni1 Ni2 N9 101.46(6) . . . . ?
N7 Ni1 Ni2 N9 0.64(7) . . . . ?
O2 Ni1 Ni2 N9 -176.67(6) . . . . ?
O1 Ni1 Ni2 N1 -76.77(5) . . . . ?
N8 Ni1 Ni2 N1 99.60(6) . . . . ?
O3 Ni1 Ni2 N1 -174.94(4) . . . . ?
O5 Ni1 Ni2 N1 4.86(4) . . . . ?
N7 Ni1 Ni2 N1 -95.95(5) . . . . ?
O2 Ni1 Ni2 N1 86.73(5) . . . . ?
O2 Ni2 O1 C1 -115.66(12) . . . . ?
N4 Ni2 O1 C1 -146.12(19) . . . . ?
O4 Ni2 O1 C1 153.68(12) . . . . ?
N9 Ni2 O1 C1 66.17(12) . . . . ?
N1 Ni2 O1 C1 -25.88(11) . . . . ?
Ni1 Ni2 O1 C1 -127.23(13) . . . . ?
O2 Ni2 O1 Ni1 11.57(4) . . . . ?
N4 Ni2 O1 Ni1 -18.9(2) . . . . ?
O4 Ni2 O1 Ni1 -79.09(4) . . . . ?
N9 Ni2 O1 Ni1 -166.60(4) . . . . ?
N1 Ni2 O1 Ni1 101.36(4) . . . . ?
N8 Ni1 O1 C1 70.6(10) . . . . ?
O3 Ni1 O1 C1 -141.40(9) . . . . ?
O5 Ni1 O1 C1 41.21(9) . . . . ?
N7 Ni1 O1 C1 -52.93(9) . . . . ?
O2 Ni1 O1 C1 130.39(9) . . . . ?
Ni2 Ni1 O1 C1 141.73(10) . . . . ?
N8 Ni1 O1 Ni2 -71.1(10) . . . . ?
O3 Ni1 O1 Ni2 76.87(4) . . . . ?
O5 Ni1 O1 Ni2 -100.52(4) . . . . ?
N7 Ni1 O1 Ni2 165.34(4) . . . . ?
O2 Ni1 O1 Ni2 -11.34(4) . . . . ?
O1 Ni2 O2 C13 -131.04(10) . . . . ?
N4 Ni2 O2 C13 42.98(10) . . . . ?
O4 Ni2 O2 C13 -44.31(10) . . . . ?
N9 Ni2 O2 C13 12.7(9) . . . . ?
N1 Ni2 O2 C13 146.11(10) . . . . ?
Ni1 Ni2 O2 C13 -120.01(11) . . . . ?
O1 Ni2 O2 Ni1 -11.03(4) . . . . ?
N4 Ni2 O2 Ni1 162.99(4) . . . . ?
O4 Ni2 O2 Ni1 75.69(4) . . . . ?
N9 Ni2 O2 Ni1 132.7(8) . . . . ?
N1 Ni2 O2 Ni1 -93.89(4) . . . . ?
O1 Ni1 O2 C13 137.97(9) . . . . ?
N8 Ni1 O2 C13 -44.26(9) . . . . ?
O3 Ni1 O2 C13 50.44(9) . . . . ?
O5 Ni1 O2 C13 -132.58(9) . . . . ?
N7 Ni1 O2 C13 110.2(3) . . . . ?
Ni2 Ni1 O2 C13 127.10(10) . . . . ?
O1 Ni1 O2 Ni2 10.87(4) . . . . ?
N8 Ni1 O2 Ni2 -171.36(4) . . . . ?
O3 Ni1 O2 Ni2 -76.66(4) . . . . ?
O5 Ni1 O2 Ni2 100.32(4) . . . . ?
N7 Ni1 O2 Ni2 -16.9(3) . . . . ?
O1 Ni1 O3 C46 -33.51(12) . . . . ?
N8 Ni1 O3 C46 145.12(12) . . . . ?
O5 Ni1 O3 C46 4.7(6) . . . . ?
N7 Ni1 O3 C46 -123.51(12) . . . . ?
O2 Ni1 O3 C46 50.34(12) . . . . ?
Ni2 Ni1 O3 C46 7.35(11) . . . . ?
O1 Ni2 O4 C46 40.57(11) . . . . ?
O2 Ni2 O4 C46 -45.32(11) . . . . ?
N4 Ni2 O4 C46 -129.21(11) . . . . ?
N9 Ni2 O4 C46 137.26(11) . . . . ?
N1 Ni2 O4 C46 43.0(3) . . . . ?
Ni1 Ni2 O4 C46 -1.48(10) . . . . ?
O1 Ni1 O5 C48 -116.70(12) . . . . ?
N8 Ni1 O5 C48 64.56(13) . . . . ?
O3 Ni1 O5 C48 -154.9(5) . . . . ?
N7 Ni1 O5 C48 -26.82(13) . . . . ?
O2 Ni1 O5 C48 159.52(12) . . . . ?
Ni2 Ni1 O5 C48 -157.49(12) . . . . ?
O1 Ni2 N1 N2 19.96(11) . . . . ?
O2 Ni2 N1 N2 105.94(11) . . . . ?
N4 Ni2 N1 N2 -170.48(10) . . . . ?
O4 Ni2 N1 N2 17.5(3) . . . . ?
N9 Ni2 N1 N2 -76.30(11) . . . . ?
Ni1 Ni2 N1 N2 61.23(11) . . . . ?
O1 Ni2 N1 C18 -154.63(12) . . . . ?
O2 Ni2 N1 C18 -68.65(12) . . . . ?
N4 Ni2 N1 C18 14.94(13) . . . . ?
O4 Ni2 N1 C18 -157.07(19) . . . . ?
N9 Ni2 N1 C18 109.12(12) . . . . ?
Ni1 Ni2 N1 C18 -113.35(12) . . . . ?
C18 N1 N2 N3 -0.85(16) . . . . ?
Ni2 N1 N2 N3 -176.60(10) . . . . ?
C18 N1 N2 C2 171.75(13) . . . . ?
Ni2 N1 N2 C2 -4.00(19) . . . . ?
N1 N2 N3 C23 0.26(17) . . . . ?
C2 N2 N3 C23 -172.88(13) . . . . ?
O1 Ni2 N4 N5 -10.6(3) . . . . ?
O2 Ni2 N4 N5 -41.14(10) . . . . ?
O4 Ni2 N4 N5 49.56(10) . . . . ?
N9 Ni2 N4 N5 137.30(10) . . . . ?
N1 Ni2 N4 N5 -128.99(10) . . . . ?
Ni1 Ni2 N4 N5 -26.29(11) . . . . ?
O1 Ni2 N4 C40 -171.93(17) . . . . ?
O2 Ni2 N4 C40 157.51(12) . . . . ?
O4 Ni2 N4 C40 -111.78(12) . . . . ?
N9 Ni2 N4 C40 -24.04(12) . . . . ?
N1 Ni2 N4 C40 69.66(12) . . . . ?
Ni1 Ni2 N4 C40 172.37(10) . . . . ?
C40 N4 N5 N6 0.69(15) . . . . ?
Ni2 N4 N5 N6 -164.99(9) . . . . ?
C40 N4 N5 C14 -172.20(12) . . . . ?
Ni2 N4 N5 C14 22.12(16) . . . . ?
N4 N5 N6 C45 0.05(15) . . . . ?
C14 N5 N6 C45 173.28(11) . . . . ?
O1 Ni1 N7 C8 -133.21(9) . . . . ?
N8 Ni1 N7 C8 48.93(10) . . . . ?
O3 Ni1 N7 C8 -45.89(9) . . . . ?
O5 Ni1 N7 C8 137.43(9) . . . . ?
O2 Ni1 N7 C8 -105.6(3) . . . . ?
Ni2 Ni1 N7 C8 -120.69(8) . . . . ?
O1 Ni1 N7 C7 -6.80(9) . . . . ?
N8 Ni1 N7 C7 175.35(9) . . . . ?
O3 Ni1 N7 C7 80.53(9) . . . . ?
O5 Ni1 N7 C7 -96.15(9) . . . . ?
O2 Ni1 N7 C7 20.8(4) . . . . ?
Ni2 Ni1 N7 C7 5.73(10) . . . . ?
O1 Ni1 N8 C10 -176.2(10) . . . . ?
O3 Ni1 N8 C10 35.91(10) . . . . ?
O5 Ni1 N8 C10 -146.78(10) . . . . ?
N7 Ni1 N8 C10 -52.68(10) . . . . ?
O2 Ni1 N8 C10 124.25(10) . . . . ?
Ni2 Ni1 N8 C10 115.40(9) . . . . ?
O1 Ni1 N8 C11 52.6(10) . . . . ?
O3 Ni1 N8 C11 -95.30(9) . . . . ?
O5 Ni1 N8 C11 82.02(9) . . . . ?
N7 Ni1 N8 C11 176.11(9) . . . . ?
O2 Ni1 N8 C11 -6.95(9) . . . . ?
Ni2 Ni1 N8 C11 -15.81(12) . . . . ?
O1 Ni2 N9 C54 -58.59(13) . . . . ?
O2 Ni2 N9 C54 157.8(8) . . . . ?
N4 Ni2 N9 C54 127.69(13) . . . . ?
O4 Ni2 N9 C54 -145.09(13) . . . . ?
N1 Ni2 N9 C54 24.51(13) . . . . ?
Ni1 Ni2 N9 C54 -71.85(14) . . . . ?
O1 Ni2 N9 C50 119.99(12) . . . . ?
O2 Ni2 N9 C50 -23.6(9) . . . . ?
N4 Ni2 N9 C50 -53.73(12) . . . . ?
O4 Ni2 N9 C50 33.49(12) . . . . ?
N1 Ni2 N9 C50 -156.92(12) . . . . ?
Ni1 Ni2 N9 C50 106.72(12) . . . . ?
Ni2 O1 C1 C2 13.83(19) . . . . ?
Ni1 O1 C1 C2 -108.19(13) . . . . ?
Ni2 O1 C1 C6 -170.21(9) . . . . ?
Ni1 O1 C1 C6 67.77(13) . . . . ?
O1 C1 C2 C3 -172.91(13) . . . . ?
C6 C1 C2 C3 11.09(19) . . . . ?
O1 C1 C2 N2 14.9(2) . . . . ?
C6 C1 C2 N2 -161.06(12) . . . . ?
N3 N2 C2 C3 -18.27(19) . . . . ?
N1 N2 C2 C3 169.30(13) . . . . ?
N3 N2 C2 C1 154.10(13) . . . . ?
N1 N2 C2 C1 -18.3(2) . . . . ?
C1 C2 C3 C4 -3.1(2) . . . . ?
N2 C2 C3 C4 169.20(13) . . . . ?
C2 C3 C4 C5 -5.9(2) . . . . ?
C2 C3 C4 C24 177.97(13) . . . . ?
C3 C4 C5 C6 6.6(2) . . . . ?
C24 C4 C5 C6 -177.28(13) . . . . ?
C4 C5 C6 C1 1.5(2) . . . . ?
C4 C5 C6 C7 -176.10(13) . . . . ?
O1 C1 C6 C5 173.46(12) . . . . ?
C2 C1 C6 C5 -10.27(19) . . . . ?
O1 C1 C6 C7 -8.79(18) . . . . ?
C2 C1 C6 C7 167.48(12) . . . . ?
C8 N7 C7 C6 -176.05(11) . . . . ?
Ni1 N7 C7 C6 56.79(13) . . . . ?
C5 C6 C7 N7 116.83(14) . . . . ?
C1 C6 C7 N7 -60.87(16) . . . . ?
C7 N7 C8 C9 174.15(12) . . . . ?
Ni1 N7 C8 C9 -59.08(14) . . . . ?
N7 C8 C9 C10 66.27(17) . . . . ?
C11 N8 C10 C9 -166.35(11) . . . . ?
Ni1 N8 C10 C9 65.33(13) . . . . ?
C8 C9 C10 N8 -68.01(16) . . . . ?
C10 N8 C11 C12 -74.14(15) . . . . ?
Ni1 N8 C11 C12 56.33(13) . . . . ?
N8 C11 C12 C17 113.56(14) . . . . ?
N8 C11 C12 C13 -69.79(16) . . . . ?
Ni2 O2 C13 C14 -25.64(17) . . . . ?
Ni1 O2 C13 C14 -134.42(11) . . . . ?
Ni2 O2 C13 C12 156.39(9) . . . . ?
Ni1 O2 C13 C12 47.61(14) . . . . ?
C17 C12 C13 O2 -176.69(12) . . . . ?
C11 C12 C13 O2 6.74(19) . . . . ?
C17 C12 C13 C14 5.14(19) . . . . ?
C11 C12 C13 C14 -171.44(12) . . . . ?
O2 C13 C14 C15 174.85(12) . . . . ?
C12 C13 C14 C15 -7.09(18) . . . . ?
O2 C13 C14 N5 -11.8(2) . . . . ?
C12 C13 C14 N5 166.24(12) . . . . ?
N6 N5 C14 C15 14.60(18) . . . . ?
N4 N5 C14 C15 -172.81(12) . . . . ?
N6 N5 C14 C13 -159.09(12) . . . . ?
N4 N5 C14 C13 13.50(19) . . . . ?
C13 C14 C15 C16 3.1(2) . . . . ?
N5 C14 C15 C16 -170.60(12) . . . . ?
C14 C15 C16 C17 3.23(19) . . . . ?
C14 C15 C16 C32 178.57(12) . . . . ?
C13 C12 C17 C16 0.9(2) . . . . ?
C11 C12 C17 C16 177.48(13) . . . . ?
C15 C16 C17 C12 -5.2(2) . . . . ?
C32 C16 C17 C12 179.28(13) . . . . ?
N2 N1 C18 C19 -177.72(15) . . . . ?
Ni2 N1 C18 C19 -2.2(2) . . . . ?
N2 N1 C18 C23 1.05(15) . . . . ?
Ni2 N1 C18 C23 176.57(10) . . . . ?
N1 C18 C19 C20 178.60(16) . . . . ?
C23 C18 C19 C20 0.0(2) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
N2 N3 C23 C18 0.44(17) . . . . ?
N2 N3 C23 C22 178.40(18) . . . . ?
N1 C18 C23 N3 -0.98(18) . . . . ?
C19 C18 C23 N3 177.94(14) . . . . ?
N1 C18 C23 C22 -179.13(16) . . . . ?
C19 C18 C23 C22 -0.2(2) . . . . ?
C21 C22 C23 N3 -177.23(19) . . . . ?
C21 C22 C23 C18 0.5(3) . . . . ?
C3 C4 C24 C26 -174.63(15) . . . . ?
C5 C4 C24 C26 9.4(2) . . . . ?
C3 C4 C24 C25 68.05(19) . . . . ?
C5 C4 C24 C25 -107.93(17) . . . . ?
C3 C4 C24 C27 -48.43(18) . . . . ?
C5 C4 C24 C27 135.59(14) . . . . ?
C26 C24 C27 C28 56.57(19) . . . . ?
C4 C24 C27 C28 -69.59(18) . . . . ?
C25 C24 C27 C28 173.24(15) . . . . ?
C24 C27 C28 C31 46.0(2) . . . . ?
C24 C27 C28 C30 165.43(17) . . . . ?
C24 C27 C28 C29 -77.9(2) . . . . ?
C15 C16 C32 C33 9.47(19) . . . . ?
C17 C16 C32 C33 -175.32(13) . . . . ?
C15 C16 C32 C34 -107.42(15) . . . . ?
C17 C16 C32 C34 67.79(16) . . . . ?
C15 C16 C32 C35 136.83(13) . . . . ?
C17 C16 C32 C35 -47.96(17) . . . . ?
C33 C32 C35 C36 58.21(19) . . . . ?
C16 C32 C35 C36 -68.89(19) . . . . ?
C34 C32 C35 C36 174.77(15) . . . . ?
C32 C35 C36 C37 45.9(2) . . . . ?
C32 C35 C36 C38 165.65(19) . . . . ?
C32 C35 C36 C39 -76.9(2) . . . . ?
N5 N4 C40 C45 -1.11(14) . . . . ?
Ni2 N4 C40 C45 162.76(10) . . . . ?
N5 N4 C40 C41 176.17(14) . . . . ?
Ni2 N4 C40 C41 -20.0(2) . . . . ?
N4 C40 C41 C42 -178.22(14) . . . . ?
C45 C40 C41 C42 -1.3(2) . . . . ?
C40 C41 C42 C43 -1.5(2) . . . . ?
C41 C42 C43 C44 2.5(2) . . . . ?
C42 C43 C44 C45 -0.6(2) . . . . ?
N5 N6 C45 C40 -0.76(15) . . . . ?
N5 N6 C45 C44 179.82(15) . . . . ?
N4 C40 C45 N6 1.22(15) . . . . ?
C41 C40 C45 N6 -176.35(13) . . . . ?
N4 C40 C45 C44 -179.30(13) . . . . ?
C41 C40 C45 C44 3.1(2) . . . . ?
C43 C44 C45 N6 177.26(15) . . . . ?
C43 C44 C45 C40 -2.1(2) . . . . ?
Ni1 O3 C46 O4 -11.6(2) . . . . ?
Ni1 O3 C46 C47 168.24(10) . . . . ?
Ni2 O4 C46 O3 7.8(2) . . . . ?
Ni2 O4 C46 C47 -172.05(9) . . . . ?
Ni1 O5 C48 O6 -25.5(2) . . . . ?
Ni1 O5 C48 C49 152.90(11) . . . . ?
C54 N9 C50 C51 1.3(2) . . . . ?
Ni2 N9 C50 C51 -177.42(13) . . . . ?
N9 C50 C51 C52 1.1(3) . . . . ?
C56 N10 C52 C51 -0.1(3) . . . . ?
C55 N10 C52 C51 177.7(2) . . . . ?
C56 N10 C52 C53 179.25(18) . . . . ?
C55 N10 C52 C53 -2.9(3) . . . . ?
C50 C51 C52 N10 176.53(17) . . . . ?
C50 C51 C52 C53 -2.9(2) . . . . ?
N10 C52 C53 C54 -176.88(18) . . . . ?
C51 C52 C53 C54 2.5(3) . . . . ?
C50 N9 C54 C53 -1.7(2) . . . . ?
Ni2 N9 C54 C53 176.97(14) . . . . ?
C52 C53 C54 N9 -0.3(3) . . . . ?
C1S C2S C3S C4S 168.9(5) . . . . ?
C2S C3S C4S C5S 176.7(7) . . . . ?
C3S C4S C5S C6S 40.5(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.681
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_c83c
_database_code_depnum_ccdc_archive 'CCDC 1943724'
loop_
_audit_author_name
_audit_author_address
'Su Yu CHIA'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-07-28 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H72 N8 Ni2 O8'
_chemical_formula_weight         1042.59

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/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   27.590(2)
_cell_length_b                   11.4039(9)
_cell_length_c                   17.0846(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.680(4)
_cell_angle_gamma                90.00
_cell_volume                     5264.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9778
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2216
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8276
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_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  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0690
_diffrn_reflns_number            128026
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         26.45
_reflns_number_total             10812
_reflns_number_gt                8454
_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    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (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)+(0.0888P)²+20.5646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10812
_refine_ls_number_parameters     654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1855
_refine_ls_wR_factor_gt          0.1688
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.267390(18) -0.22642(4) 0.23729(3) 0.02044(14) Uani 1 1 d . . .
Ni2 Ni 0.262425(18) 0.01433(4) 0.17117(3) 0.01945(14) Uani 1 1 d . A .
O1 O 0.23665(10) -0.0713(2) 0.25419(16) 0.0211(6) Uani 1 1 d . . .
O2 O 0.28191(10) -0.1453(2) 0.13226(17) 0.0212(6) Uani 1 1 d . . .
O3 O 0.33307(10) -0.1582(3) 0.29866(17) 0.0249(6) Uani 1 1 d . . .
O4 O 0.32857(10) 0.0261(3) 0.24943(18) 0.0255(6) Uani 1 1 d . . .
O5 O 0.19900(11) -0.2777(3) 0.17288(18) 0.0281(7) Uani 1 1 d . . .
O6 O 0.19624(12) -0.4686(3) 0.2015(2) 0.0351(8) Uani 1 1 d . . .
O7 O 0.24480(12) 0.1779(3) 0.2131(2) 0.0297(7) Uani 1 1 d . . .
H1 H 0.218(3) 0.217(7) 0.196(5) 0.08(3) Uiso 1 1 d . . .
N1 N 0.18932(12) 0.0030(3) 0.1040(2) 0.0207(7) Uani 1 1 d . . .
N2 N 0.14880(12) -0.0160(3) 0.1349(2) 0.0217(7) Uani 1 1 d . A .
N3 N 0.10642(13) -0.0236(3) 0.0820(2) 0.0253(7) Uani 1 1 d . . .
N4 N 0.29729(12) 0.0849(3) 0.0877(2) 0.0219(7) Uani 1 1 d . . .
N5 N 0.33968(12) 0.0390(3) 0.0741(2) 0.0207(7) Uani 1 1 d . A .
N6 N 0.36452(14) 0.1064(3) 0.0328(2) 0.0322(9) Uani 1 1 d . . .
N7 N 0.25161(12) -0.2841(3) 0.3466(2) 0.0240(7) Uani 1 1 d . . .
H7C H 0.2279 -0.3392 0.3349 0.029 Uiso 1 1 d R . .
N8 N 0.29823(13) -0.3822(3) 0.2169(2) 0.0271(8) Uani 1 1 d . . .
H8C H 0.2736 -0.4352 0.2116 0.033 Uiso 1 1 d R . .
C1 C 0.19172(14) -0.0785(3) 0.2688(2) 0.0205(8) Uani 1 1 d . A .
C2 C 0.14868(15) -0.0417(3) 0.2172(2) 0.0215(8) Uani 1 1 d . . .
C3 C 0.10284(15) -0.0430(4) 0.2401(3) 0.0248(9) Uani 1 1 d . A .
H3B H 0.0745 -0.0136 0.2045 0.030 Uiso 1 1 calc R . .
C4 C 0.09815(15) -0.0865(4) 0.3139(3) 0.0256(9) Uani 1 1 d . . .
C5 C 0.14031(16) -0.1354(4) 0.3620(3) 0.0273(9) Uani 1 1 d . A .
H5A H 0.1374 -0.1716 0.4110 0.033 Uiso 1 1 calc R . .
C6 C 0.18609(15) -0.1329(4) 0.3407(2) 0.0238(8) Uani 1 1 d . . .
C7 C 0.23151(15) -0.1888(4) 0.3909(2) 0.0238(8) Uani 1 1 d . A .
H7A H 0.2573 -0.1281 0.4071 0.029 Uiso 1 1 calc R . .
H7B H 0.2230 -0.2216 0.4401 0.029 Uiso 1 1 calc R . .
C8 C 0.29548(16) -0.3410(4) 0.3978(3) 0.0303(10) Uani 1 1 d . . .
H8A H 0.2867 -0.3658 0.4487 0.036 Uiso 1 1 calc R . .
H8B H 0.3226 -0.2829 0.4106 0.036 Uiso 1 1 calc R . .
C9 C 0.31372(18) -0.4466(4) 0.3584(3) 0.0365(11) Uani 1 1 d . . .
H9A H 0.2856 -0.5014 0.3427 0.044 Uiso 1 1 calc R . .
H9B H 0.3389 -0.4871 0.3989 0.044 Uiso 1 1 calc R . .
C10 C 0.33620(17) -0.4236(4) 0.2847(3) 0.0345(10) Uani 1 1 d . . .
H10A H 0.3627 -0.3639 0.2979 0.041 Uiso 1 1 calc R . .
H10B H 0.3513 -0.4967 0.2695 0.041 Uiso 1 1 calc R . .
C11 C 0.31370(17) -0.3800(4) 0.1390(3) 0.0292(9) Uani 1 1 d . . .
H11A H 0.2836 -0.3769 0.0962 0.035 Uiso 1 1 calc R . .
H11B H 0.3310 -0.4544 0.1328 0.035 Uiso 1 1 calc R . .
C12 C 0.34703(16) -0.2797(4) 0.1271(2) 0.0249(9) Uani 1 1 d . . .
C13 C 0.32680(14) -0.1639(4) 0.1198(2) 0.0210(8) Uani 1 1 d . A .
C14 C 0.35747(14) -0.0776(3) 0.0961(2) 0.0205(8) Uani 1 1 d . . .
C15 C 0.40584(15) -0.1011(4) 0.0876(2) 0.0248(9) Uani 1 1 d . A .
H15A H 0.4254 -0.0392 0.0733 0.030 Uiso 1 1 calc R . .
C16 C 0.42593(16) -0.2120(4) 0.0995(3) 0.0284(9) Uani 1 1 d . . .
C17 C 0.39475(16) -0.3006(4) 0.1176(3) 0.0285(9) Uani 1 1 d . A .
H17A H 0.4070 -0.3786 0.1236 0.034 Uiso 1 1 calc R . .
C18 C 0.17140(15) 0.0054(3) 0.0242(2) 0.0224(8) Uani 1 1 d . A .
C19 C 0.19590(17) 0.0181(4) -0.0401(3) 0.0285(9) Uani 1 1 d . . .
H19A H 0.2307 0.0286 -0.0317 0.034 Uiso 1 1 calc R A .
C20 C 0.16690(18) 0.0145(4) -0.1152(3) 0.0324(10) Uani 1 1 d . A .
H20A H 0.1821 0.0233 -0.1600 0.039 Uiso 1 1 calc R . .
C21 C 0.11478(19) -0.0019(4) -0.1284(3) 0.0343(11) Uani 1 1 d . . .
H21A H 0.0963 -0.0048 -0.1817 0.041 Uiso 1 1 calc R A .
C22 C 0.09056(18) -0.0136(4) -0.0668(3) 0.0329(10) Uani 1 1 d . A .
H22A H 0.0557 -0.0239 -0.0757 0.039 Uiso 1 1 calc R . .
C23 C 0.12006(16) -0.0096(4) 0.0113(3) 0.0253(9) Uani 1 1 d . A .
C24 C 0.04905(16) -0.0837(4) 0.3421(3) 0.0292(9) Uani 1 1 d . A .
C25 C 0.03700(19) -0.2089(4) 0.3665(3) 0.0385(11) Uani 1 1 d . . .
H25A H 0.0354 -0.2619 0.3209 0.058 Uiso 1 1 calc R A .
H25B H 0.0050 -0.2088 0.3832 0.058 Uiso 1 1 calc R . .
H25C H 0.0629 -0.2356 0.4109 0.058 Uiso 1 1 calc R . .
C26 C 0.00581(17) -0.0455(5) 0.2754(3) 0.0387(11) Uani 1 1 d . . .
H26A H 0.0015 -0.1025 0.2317 0.058 Uiso 1 1 calc R A .
H26B H 0.0129 0.0319 0.2555 0.058 Uiso 1 1 calc R . .
H26C H -0.0246 -0.0414 0.2967 0.058 Uiso 1 1 calc R . .
C27 C 0.05223(17) -0.0052(4) 0.4172(3) 0.0302(10) Uani 1 1 d . . .
H27A H 0.0189 -0.0063 0.4305 0.036 Uiso 1 1 calc R A .
H27B H 0.0746 -0.0460 0.4615 0.036 Uiso 1 1 calc R . .
C28 C 0.06883(18) 0.1246(4) 0.4215(3) 0.0351(11) Uani 1 1 d . A .
C29 C 0.0574(3) 0.1766(6) 0.4960(4) 0.072(2) Uani 1 1 d . . .
H29A H 0.0215 0.1750 0.4930 0.108 Uiso 1 1 calc R A .
H29B H 0.0691 0.2578 0.5015 0.108 Uiso 1 1 calc R . .
H29C H 0.0740 0.1309 0.5424 0.108 Uiso 1 1 calc R . .
C30 C 0.0461(3) 0.1988(5) 0.3482(4) 0.0588(16) Uani 1 1 d . . .
H30A H 0.0099 0.1963 0.3403 0.088 Uiso 1 1 calc R A .
H30B H 0.0564 0.1674 0.3008 0.088 Uiso 1 1 calc R . .
H30C H 0.0574 0.2801 0.3569 0.088 Uiso 1 1 calc R . .
C31 C 0.1261(2) 0.1329(6) 0.4299(4) 0.0569(16) Uani 1 1 d . . .
H31A H 0.1368 0.2141 0.4417 0.085 Uiso 1 1 calc R A .
H31B H 0.1351 0.1081 0.3798 0.085 Uiso 1 1 calc R . .
H31C H 0.1424 0.0818 0.4734 0.085 Uiso 1 1 calc R . .
C32 C 0.47921(17) -0.2388(4) 0.0907(3) 0.0346(10) Uani 1 1 d . A .
C33 C 0.4782(2) -0.3307(7) 0.0281(5) 0.073(2) Uani 1 1 d . . .
H33A H 0.4531 -0.3103 -0.0193 0.109 Uiso 1 1 calc R A .
H33B H 0.4700 -0.4067 0.0489 0.109 Uiso 1 1 calc R . .
H33C H 0.5107 -0.3353 0.0136 0.109 Uiso 1 1 calc R . .
C34 C 0.5053(2) -0.1288(7) 0.0663(5) 0.074(2) Uani 1 1 d . . .
H34A H 0.4901 -0.1069 0.0113 0.111 Uiso 1 1 calc R A .
H34B H 0.5405 -0.1458 0.0697 0.111 Uiso 1 1 calc R . .
H34C H 0.5019 -0.0639 0.1024 0.111 Uiso 1 1 calc R . .
C35 C 0.5110(2) -0.2920(6) 0.1691(4) 0.0577(16) Uani 1 1 d . . .
H35A H 0.4946 -0.3663 0.1787 0.069 Uiso 1 1 calc R A .
H35B H 0.5431 -0.3140 0.1560 0.069 Uiso 1 1 calc R . .
C36 C 0.5232(2) -0.2293(5) 0.2494(3) 0.0456(13) Uani 1 1 d . A .
C37 C 0.5610(8) -0.1354(16) 0.2560(9) 0.251(12) Uani 1 1 d . . .
H37A H 0.5781 -0.1275 0.3119 0.376 Uiso 1 1 calc R A .
H37B H 0.5449 -0.0611 0.2374 0.376 Uiso 1 1 calc R . .
H37C H 0.5851 -0.1557 0.2231 0.376 Uiso 1 1 calc R . .
C38 C 0.5504(5) -0.3190(11) 0.3078(7) 0.153(6) Uani 1 1 d . . .
H38A H 0.5723 -0.2785 0.3518 0.229 Uiso 1 1 calc R A .
H38B H 0.5701 -0.3701 0.2802 0.229 Uiso 1 1 calc R . .
H38C H 0.5264 -0.3663 0.3291 0.229 Uiso 1 1 calc R . .
C39 C 0.4806(3) -0.1887(15) 0.2781(5) 0.165(7) Uani 1 1 d . . .
H39A H 0.4914 -0.1487 0.3294 0.248 Uiso 1 1 calc R A .
H39B H 0.4597 -0.2558 0.2852 0.248 Uiso 1 1 calc R . .
H39C H 0.4617 -0.1341 0.2393 0.248 Uiso 1 1 calc R . .
C40 C 0.29456(15) 0.1917(4) 0.0520(3) 0.0242(8) Uani 1 1 d . A .
C41 C 0.25747(17) 0.2786(4) 0.0429(3) 0.0325(10) Uani 1 1 d . . .
H41A H 0.2288 0.2698 0.0650 0.039 Uiso 1 1 calc R A .
C42 C 0.2650(2) 0.3751(5) 0.0008(4) 0.0503(15) Uani 1 1 d . A .
H42A H 0.2402 0.4342 -0.0084 0.060 Uiso 1 1 calc R . .
C43 C 0.3087(3) 0.3910(6) -0.0298(5) 0.073(2) Uani 1 1 d . . .
H43A H 0.3129 0.4619 -0.0568 0.088 Uiso 1 1 calc R A .
C44 C 0.3445(3) 0.3075(6) -0.0215(5) 0.072(2) Uani 1 1 d . A .
H44A H 0.3736 0.3184 -0.0424 0.087 Uiso 1 1 calc R . .
C45 C 0.33664(18) 0.2039(4) 0.0195(3) 0.0344(11) Uani 1 1 d . A .
C46 C 0.34778(15) -0.0532(4) 0.2972(2) 0.0235(8) Uani 1 1 d . . .
C47 C 0.39337(18) -0.0221(4) 0.3586(3) 0.0381(11) Uani 1 1 d . . .
H47A H 0.3964 0.0633 0.3631 0.057 Uiso 1 1 calc R . .
H47B H 0.4227 -0.0543 0.3422 0.057 Uiso 1 1 calc R . .
H47C H 0.3907 -0.0553 0.4105 0.057 Uiso 1 1 calc R . .
C48 C 0.17653(16) -0.3736(4) 0.1729(2) 0.0263(9) Uani 1 1 d . . .
C49 C 0.1218(2) -0.3717(5) 0.1379(4) 0.0556(16) Uani 1 1 d . . .
H49A H 0.1154 -0.3195 0.0914 0.083 Uiso 1 1 calc R . .
H49B H 0.1039 -0.3432 0.1782 0.083 Uiso 1 1 calc R . .
H49C H 0.1106 -0.4511 0.1214 0.083 Uiso 1 1 calc R . .
C50 C 0.2801(4) 0.2634(9) 0.2510(7) 0.038(2) Uani 0.50 1 d P A 1
H50A H 0.2646 0.3146 0.2850 0.058 Uiso 0.50 1 calc PR A 1
H50B H 0.2913 0.3105 0.2101 0.058 Uiso 0.50 1 calc PR A 1
H50C H 0.3086 0.2233 0.2839 0.058 Uiso 0.50 1 calc PR A 1
C50' C 0.2616(7) 0.2193(16) 0.2915(9) 0.094(7) Uani 0.50 1 d P A 2
H50D H 0.2887 0.2750 0.2922 0.141 Uiso 0.50 1 calc PR A 2
H50E H 0.2733 0.1532 0.3269 0.141 Uiso 0.50 1 calc PR A 2
H50F H 0.2343 0.2586 0.3099 0.141 Uiso 0.50 1 calc PR A 2
O1S O 0.16677(13) -0.6866(3) 0.1644(2) 0.0367(8) Uani 1 1 d . . .
H2 H 0.175(2) -0.622(6) 0.170(4) 0.06(2) Uiso 1 1 d . . .
C1S C 0.12826(19) -0.7172(4) 0.2043(3) 0.0397(12) Uani 1 1 d . . .
H1SA H 0.1091 -0.7823 0.1760 0.060 Uiso 1 1 calc R . .
H1SB H 0.1065 -0.6495 0.2052 0.060 Uiso 1 1 calc R . .
H1SC H 0.1426 -0.7411 0.2592 0.060 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 O1 2.008(3) . ?
Ni1 N8 2.030(4) . ?
Ni1 O3 2.054(3) . ?
Ni1 O5 2.067(3) . ?
Ni1 N7 2.106(4) . ?
Ni1 O2 2.128(3) . ?
Ni1 Ni2 2.9614(7) . ?
Ni2 O1 1.970(3) . ?
Ni2 O4 2.037(3) . ?
Ni2 N4 2.040(3) . ?
Ni2 O2 2.047(3) . ?
Ni2 O7 2.090(3) . ?
Ni2 N1 2.113(3) . ?
O1 C1 1.316(5) . ?
O2 C13 1.316(5) . ?
O3 C46 1.266(5) . ?
O4 C46 1.261(5) . ?
O5 C48 1.257(5) . ?
O6 C48 1.265(5) . ?
O7 C50' 1.407(12) . ?
O7 C50 1.437(11) . ?
O7 H1 0.86(8) . ?
N1 N2 1.347(5) . ?
N1 C18 1.353(5) . ?
N2 N3 1.328(5) . ?
N2 C2 1.438(5) . ?
N3 C23 1.344(6) . ?
N4 N5 1.344(5) . ?
N4 C40 1.358(5) . ?
N5 N6 1.325(5) . ?
N5 C14 1.441(5) . ?
N6 C45 1.345(6) . ?
N7 C8 1.491(5) . ?
N7 C7 1.495(5) . ?
N7 H7C 0.9000 . ?
N8 C10 1.474(6) . ?
N8 C11 1.477(6) . ?
N8 H8C 0.8999 . ?
C1 C2 1.392(6) . ?
C1 C6 1.413(6) . ?
C2 C3 1.397(6) . ?
C3 C4 1.385(6) . ?
C3 H3B 0.9500 . ?
C4 C5 1.398(6) . ?
C4 C24 1.528(6) . ?
C5 C6 1.384(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.509(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.514(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.535(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.507(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.379(6) . ?
C12 C13 1.429(6) . ?
C13 C14 1.409(6) . ?
C14 C15 1.397(6) . ?
C15 C16 1.379(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.401(7) . ?
C16 C32 1.538(6) . ?
C17 H17A 0.9500 . ?
C18 C23 1.399(6) . ?
C18 C19 1.408(6) . ?
C19 C20 1.368(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.422(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.363(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.416(6) . ?
C22 H22A 0.9500 . ?
C24 C26 1.537(7) . ?
C24 C25 1.542(6) . ?
C24 C27 1.553(6) . ?
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 1.547(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.495(8) . ?
C28 C30 1.535(8) . ?
C28 C31 1.561(7) . ?
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 C33 1.494(8) . ?
C32 C34 1.545(8) . ?
C32 C35 1.566(8) . ?
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 1.523(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C39 1.439(9) . ?
C36 C37 1.484(13) . ?
C36 C38 1.516(11) . ?
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 1.391(6) . ?
C40 C41 1.410(6) . ?
C41 C42 1.353(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.419(8) . ?
C42 H42A 0.9500 . ?
C43 C44 1.360(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.413(7) . ?
C44 H44A 0.9500 . ?
C46 C47 1.508(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.507(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
O1S C1S 1.417(6) . ?
O1S H2 0.77(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 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
O1 Ni1 N8 178.39(13) . . ?
O1 Ni1 O3 86.99(11) . . ?
N8 Ni1 O3 93.55(13) . . ?
O1 Ni1 O5 87.66(12) . . ?
N8 Ni1 O5 91.73(14) . . ?
O3 Ni1 O5 174.17(12) . . ?
O1 Ni1 N7 88.78(12) . . ?
N8 Ni1 N7 92.74(14) . . ?
O3 Ni1 N7 89.15(12) . . ?
O5 Ni1 N7 93.05(13) . . ?
O1 Ni1 O2 83.99(11) . . ?
N8 Ni1 O2 94.51(13) . . ?
O3 Ni1 O2 88.19(11) . . ?
O5 Ni1 O2 88.94(11) . . ?
N7 Ni1 O2 172.42(12) . . ?
O1 Ni1 Ni2 41.39(8) . . ?
N8 Ni1 Ni2 137.26(10) . . ?
O3 Ni1 Ni2 79.13(8) . . ?
O5 Ni1 Ni2 95.30(9) . . ?
N7 Ni1 Ni2 128.75(10) . . ?
O2 Ni1 Ni2 43.72(7) . . ?
O1 Ni2 O4 88.05(11) . . ?
O1 Ni2 N4 171.49(12) . . ?
O4 Ni2 N4 86.91(13) . . ?
O1 Ni2 O2 87.12(11) . . ?
O4 Ni2 O2 90.71(11) . . ?
N4 Ni2 O2 86.10(12) . . ?
O1 Ni2 O7 93.02(12) . . ?
O4 Ni2 O7 87.48(13) . . ?
N4 Ni2 O7 93.60(13) . . ?
O2 Ni2 O7 178.17(12) . . ?
O1 Ni2 N1 85.23(12) . . ?
O4 Ni2 N1 172.11(12) . . ?
N4 Ni2 N1 100.25(13) . . ?
O2 Ni2 N1 93.07(12) . . ?
O7 Ni2 N1 88.76(13) . . ?
O1 Ni2 Ni1 42.37(8) . . ?
O4 Ni2 Ni1 81.05(8) . . ?
N4 Ni2 Ni1 129.83(10) . . ?
O2 Ni2 Ni1 45.93(8) . . ?
O7 Ni2 Ni1 133.83(9) . . ?
N1 Ni2 Ni1 96.64(9) . . ?
C1 O1 Ni2 131.2(2) . . ?
C1 O1 Ni1 114.5(2) . . ?
Ni2 O1 Ni1 96.24(12) . . ?
C13 O2 Ni2 120.9(2) . . ?
C13 O2 Ni1 114.3(2) . . ?
Ni2 O2 Ni1 90.35(11) . . ?
C46 O3 Ni1 127.0(3) . . ?
C46 O4 Ni2 125.5(3) . . ?
C48 O5 Ni1 130.0(3) . . ?
C50' O7 C50 44.0(10) . . ?
C50' O7 Ni2 124.9(6) . . ?
C50 O7 Ni2 125.2(5) . . ?
C50' O7 H1 104(5) . . ?
C50 O7 H1 105(5) . . ?
Ni2 O7 H1 126(5) . . ?
N2 N1 C18 103.6(3) . . ?
N2 N1 Ni2 125.0(3) . . ?
C18 N1 Ni2 131.3(3) . . ?
N3 N2 N1 115.4(3) . . ?
N3 N2 C2 118.5(3) . . ?
N1 N2 C2 125.7(3) . . ?
N2 N3 C23 103.6(3) . . ?
N5 N4 C40 104.0(3) . . ?
N5 N4 Ni2 121.2(2) . . ?
C40 N4 Ni2 132.6(3) . . ?
N6 N5 N4 115.4(3) . . ?
N6 N5 C14 119.3(3) . . ?
N4 N5 C14 125.2(3) . . ?
N5 N6 C45 103.3(3) . . ?
C8 N7 C7 111.1(3) . . ?
C8 N7 Ni1 111.6(3) . . ?
C7 N7 Ni1 112.7(2) . . ?
C8 N7 H7C 107.1 . . ?
C7 N7 H7C 107.0 . . ?
Ni1 N7 H7C 107.0 . . ?
C10 N8 C11 115.1(4) . . ?
C10 N8 Ni1 113.7(3) . . ?
C11 N8 Ni1 110.3(3) . . ?
C10 N8 H8C 105.4 . . ?
C11 N8 H8C 105.7 . . ?
Ni1 N8 H8C 105.7 . . ?
O1 C1 C2 125.2(4) . . ?
O1 C1 C6 117.8(3) . . ?
C2 C1 C6 116.9(4) . . ?
C1 C2 C3 121.6(4) . . ?
C1 C2 N2 120.6(4) . . ?
C3 C2 N2 117.2(4) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3B 119.5 . . ?
C2 C3 H3B 119.5 . . ?
C3 C4 C5 117.3(4) . . ?
C3 C4 C24 122.2(4) . . ?
C5 C4 C24 120.5(4) . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 122.6(4) . . ?
C1 C6 C7 117.1(4) . . ?
N7 C7 C6 111.7(3) . . ?
N7 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N7 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N7 C8 C9 112.9(4) . . ?
N7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 117.0(4) . . ?
C8 C9 H9A 108.0 . . ?
C10 C9 H9A 108.0 . . ?
C8 C9 H9B 108.0 . . ?
C10 C9 H9B 108.0 . . ?
H9A C9 H9B 107.3 . . ?
N8 C10 C9 111.0(4) . . ?
N8 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N8 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N8 C11 C12 115.5(4) . . ?
N8 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
N8 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C17 C12 C13 121.0(4) . . ?
C17 C12 C11 120.5(4) . . ?
C13 C12 C11 118.3(4) . . ?
O2 C13 C14 125.0(4) . . ?
O2 C13 C12 119.9(4) . . ?
C14 C13 C12 115.1(4) . . ?
C15 C14 C13 122.5(4) . . ?
C15 C14 N5 115.6(4) . . ?
C13 C14 N5 121.8(3) . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 116.6(4) . . ?
C15 C16 C32 122.1(4) . . ?
C17 C16 C32 121.3(4) . . ?
C12 C17 C16 123.0(4) . . ?
C12 C17 H17A 118.5 . . ?
C16 C17 H17A 118.5 . . ?
N1 C18 C23 107.9(4) . . ?
N1 C18 C19 130.7(4) . . ?
C23 C18 C19 121.4(4) . . ?
C20 C19 C18 116.5(4) . . ?
C20 C19 H19A 121.8 . . ?
C18 C19 H19A 121.8 . . ?
C19 C20 C21 122.3(4) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C21 C22 C23 116.5(4) . . ?
C21 C22 H22A 121.7 . . ?
C23 C22 H22A 121.7 . . ?
N3 C23 C18 109.4(4) . . ?
N3 C23 C22 129.1(4) . . ?
C18 C23 C22 121.5(4) . . ?
C4 C24 C26 112.1(4) . . ?
C4 C24 C25 108.6(4) . . ?
C26 C24 C25 106.6(4) . . ?
C4 C24 C27 111.6(4) . . ?
C26 C24 C27 110.8(4) . . ?
C25 C24 C27 106.9(4) . . ?
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 . . ?
C28 C27 C24 123.9(4) . . ?
C28 C27 H27A 106.4 . . ?
C24 C27 H27A 106.4 . . ?
C28 C27 H27B 106.4 . . ?
C24 C27 H27B 106.4 . . ?
H27A C27 H27B 106.4 . . ?
C29 C28 C30 110.7(5) . . ?
C29 C28 C27 107.9(4) . . ?
C30 C28 C27 114.9(4) . . ?
C29 C28 C31 106.4(5) . . ?
C30 C28 C31 106.3(5) . . ?
C27 C28 C31 110.3(4) . . ?
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 . . ?
C33 C32 C16 109.2(4) . . ?
C33 C32 C34 108.6(6) . . ?
C16 C32 C34 111.8(4) . . ?
C33 C32 C35 105.5(5) . . ?
C16 C32 C35 112.0(4) . . ?
C34 C32 C35 109.5(5) . . ?
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 . . ?
C36 C35 C32 124.9(5) . . ?
C36 C35 H35A 106.1 . . ?
C32 C35 H35A 106.1 . . ?
C36 C35 H35B 106.1 . . ?
C32 C35 H35B 106.1 . . ?
H35A C35 H35B 106.3 . . ?
C39 C36 C37 110.6(11) . . ?
C39 C36 C38 108.8(9) . . ?
C37 C36 C38 100.9(10) . . ?
C39 C36 C35 114.3(6) . . ?
C37 C36 C35 115.5(8) . . ?
C38 C36 C35 105.4(6) . . ?
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 107.1(4) . . ?
N4 C40 C41 130.7(4) . . ?
C45 C40 C41 122.1(4) . . ?
C42 C41 C40 116.4(4) . . ?
C42 C41 H41A 121.8 . . ?
C40 C41 H41A 121.8 . . ?
C41 C42 C43 122.2(5) . . ?
C41 C42 H42A 118.9 . . ?
C43 C42 H42A 118.9 . . ?
C44 C43 C42 121.8(5) . . ?
C44 C43 H43A 119.1 . . ?
C42 C43 H43A 119.1 . . ?
C43 C44 C45 117.1(5) . . ?
C43 C44 H44A 121.5 . . ?
C45 C44 H44A 121.5 . . ?
N6 C45 C40 110.2(4) . . ?
N6 C45 C44 129.4(4) . . ?
C40 C45 C44 120.4(4) . . ?
O4 C46 O3 126.6(4) . . ?
O4 C46 C47 117.7(4) . . ?
O3 C46 C47 115.7(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O5 C48 O6 124.9(4) . . ?
O5 C48 C49 116.2(4) . . ?
O6 C48 C49 118.9(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O7 C50 H50A 109.5 . . ?
O7 C50 H50B 109.5 . . ?
O7 C50 H50C 109.5 . . ?
O7 C50' H50D 109.5 . . ?
O7 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
O7 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C1S O1S H2 114(5) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_t07
_database_code_depnum_ccdc_archive 'CCDC 1943726'
loop_
_audit_author_name
_audit_author_address
'Su Yu CHIA'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-07-28 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H80 Cl2 N10 Ni2 O6'
_chemical_formula_weight         1285.71

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                   13.8204(7)
_cell_length_b                   14.0460(8)
_cell_length_c                   17.8074(10)
_cell_angle_alpha                98.3638(19)
_cell_angle_beta                 99.7094(18)
_cell_angle_gamma                99.0951(19)
_cell_volume                     3311.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4096
_cell_measurement_theta_min      0.9016
_cell_measurement_theta_max      1.0000

_exptl_crystal_description       cubic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1356
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_T_max  0.8717
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0690
_diffrn_reflns_number            69634
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         26.53
_reflns_number_total             13644
_reflns_number_gt                10109
_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    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (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)+(0.0880P)²+5.5468P] 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         13644
_refine_ls_number_parameters     782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1661
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.13114(3) 0.19724(3) 0.18509(2) 0.01421(12) Uani 1 1 d . . .
Ni2 Ni 0.16246(3) 0.39567(3) 0.28323(2) 0.01407(12) Uani 1 1 d . . .
O1 O 0.04175(16) 0.30135(16) 0.21169(13) 0.0153(5) Uani 1 1 d . . .
O2 O 0.24515(16) 0.30663(16) 0.23989(12) 0.0152(5) Uani 1 1 d . . .
O3 O 0.12363(17) 0.16234(17) 0.29331(13) 0.0185(5) Uani 1 1 d . . .
O4 O 0.15158(16) 0.31101(17) 0.36830(13) 0.0172(5) Uani 1 1 d . . .
O5 O 0.13996(17) 0.24736(18) 0.08161(13) 0.0216(5) Uani 1 1 d . . .
O6 O 0.1695(3) 0.1148(2) 0.01107(16) 0.0435(8) Uani 1 1 d . . .
N1 N 0.0542(2) 0.4622(2) 0.32432(16) 0.0174(6) Uani 1 1 d . . .
N2 N -0.02535(19) 0.4081(2) 0.34204(15) 0.0160(6) Uani 1 1 d . . .
N3 N -0.0728(2) 0.4562(2) 0.38932(17) 0.0222(6) Uani 1 1 d . . .
N4 N 0.18872(19) 0.4682(2) 0.18867(16) 0.0156(6) Uani 1 1 d . . .
N5 N 0.26248(19) 0.4610(2) 0.14868(16) 0.0159(6) Uani 1 1 d . . .
N6 N 0.2592(2) 0.5063(2) 0.08790(17) 0.0207(6) Uani 1 1 d . . .
N7 N 0.0149(2) 0.0891(2) 0.12984(16) 0.0180(6) Uani 1 1 d . . .
H7C H 0.0249 0.0718 0.0815 0.022 Uiso 1 1 d R . .
N8 N 0.2318(2) 0.10227(19) 0.17353(16) 0.0162(6) Uani 1 1 d . . .
H8C H 0.2324 0.0866 0.1228 0.019 Uiso 1 1 d R . .
N9 N 0.2792(2) 0.4903(2) 0.36325(16) 0.0183(6) Uani 1 1 d . . .
N10 N 0.5221(2) 0.6503(3) 0.53296(19) 0.0324(8) Uani 1 1 d . . .
C1 C -0.0369(2) 0.2651(2) 0.23911(18) 0.0141(6) Uani 1 1 d . . .
C2 C -0.0667(2) 0.3084(2) 0.30564(19) 0.0159(7) Uani 1 1 d . . .
C3 C -0.1448(2) 0.2610(2) 0.33552(19) 0.0173(7) Uani 1 1 d . . .
H3B H -0.1593 0.2913 0.3826 0.021 Uiso 1 1 calc R . .
C4 C -0.2009(2) 0.1720(2) 0.29840(19) 0.0172(7) Uani 1 1 d . . .
C5 C -0.1777(2) 0.1319(2) 0.22839(19) 0.0178(7) Uani 1 1 d . . .
H5A H -0.2181 0.0724 0.1997 0.021 Uiso 1 1 calc R . .
C6 C -0.0987(2) 0.1750(2) 0.19931(19) 0.0169(7) Uani 1 1 d . . .
C7 C -0.0789(2) 0.1287(3) 0.12270(19) 0.0198(7) Uani 1 1 d . . .
H7A H -0.1356 0.0749 0.0977 0.024 Uiso 1 1 calc R . .
H7B H -0.0756 0.1783 0.0885 0.024 Uiso 1 1 calc R . .
C8 C 0.0101(2) -0.0006(2) 0.1646(2) 0.0200(7) Uani 1 1 d . . .
H8A H -0.0520 -0.0470 0.1384 0.024 Uiso 1 1 calc R . .
H8B H 0.0062 0.0169 0.2197 0.024 Uiso 1 1 calc R . .
C9 C 0.0991(3) -0.0525(3) 0.1596(2) 0.0218(7) Uani 1 1 d . . .
C10 C 0.2012(3) 0.0094(2) 0.20128(19) 0.0195(7) Uani 1 1 d . . .
H10A H 0.2001 0.0253 0.2571 0.023 Uiso 1 1 calc R . .
H10B H 0.2529 -0.0312 0.1960 0.023 Uiso 1 1 calc R . .
C11 C 0.3360(2) 0.1492(2) 0.21337(19) 0.0174(7) Uani 1 1 d . . .
H11A H 0.3816 0.1034 0.2030 0.021 Uiso 1 1 calc R . .
H11B H 0.3390 0.1627 0.2699 0.021 Uiso 1 1 calc R . .
C12 C 0.3706(2) 0.2437(2) 0.18659(18) 0.0162(7) Uani 1 1 d . . .
C13 C 0.3149(2) 0.3182(2) 0.19823(17) 0.0142(6) Uani 1 1 d . . .
C14 C 0.3342(2) 0.3981(2) 0.16032(19) 0.0167(7) Uani 1 1 d . . .
C15 C 0.4162(2) 0.4112(3) 0.12457(19) 0.0190(7) Uani 1 1 d . . .
H15A H 0.4296 0.4677 0.1017 0.023 Uiso 1 1 calc R . .
C16 C 0.4790(2) 0.3431(3) 0.1217(2) 0.0200(7) Uani 1 1 d . . .
C17 C 0.4510(2) 0.2573(3) 0.14966(19) 0.0184(7) Uani 1 1 d . . .
H17A H 0.4883 0.2064 0.1432 0.022 Uiso 1 1 calc R . .
C18 C 0.0573(2) 0.5535(3) 0.3623(2) 0.0197(7) Uani 1 1 d . . .
C19 C 0.1204(3) 0.6427(3) 0.3624(2) 0.0246(8) Uani 1 1 d . . .
H19A H 0.1737 0.6457 0.3349 0.029 Uiso 1 1 calc R . .
C20 C 0.1010(3) 0.7245(3) 0.4041(2) 0.0317(9) Uani 1 1 d . . .
H20A H 0.1412 0.7863 0.4050 0.038 Uiso 1 1 calc R . .
C21 C 0.0220(3) 0.7197(3) 0.4463(3) 0.0390(10) Uani 1 1 d . . .
H21A H 0.0117 0.7786 0.4748 0.047 Uiso 1 1 calc R . .
C22 C -0.0387(3) 0.6346(3) 0.4474(2) 0.0338(9) Uani 1 1 d . . .
H22A H -0.0906 0.6324 0.4763 0.041 Uiso 1 1 calc R . .
C23 C -0.0211(3) 0.5492(3) 0.4033(2) 0.0232(8) Uani 1 1 d . . .
C24 C -0.2901(2) 0.1205(3) 0.3276(2) 0.0214(7) Uani 1 1 d . . .
C25 C -0.2992(3) 0.1740(3) 0.4067(2) 0.0287(8) Uani 1 1 d . . .
H25A H -0.3122 0.2397 0.4020 0.043 Uiso 1 1 calc R . .
H25B H -0.2367 0.1793 0.4438 0.043 Uiso 1 1 calc R . .
H25C H -0.3544 0.1371 0.4248 0.043 Uiso 1 1 calc R . .
C26 C -0.3851(3) 0.1261(3) 0.2702(2) 0.0298(9) Uani 1 1 d . . .
H26A H -0.3895 0.1949 0.2694 0.045 Uiso 1 1 calc R . .
H26B H -0.4440 0.0933 0.2866 0.045 Uiso 1 1 calc R . .
H26C H -0.3820 0.0937 0.2183 0.045 Uiso 1 1 calc R . .
C27 C -0.2925(3) 0.0092(3) 0.3267(2) 0.0264(8) Uani 1 1 d . . .
H27A H -0.3519 -0.0150 0.3475 0.032 Uiso 1 1 calc R . .
H27B H -0.3060 -0.0222 0.2716 0.032 Uiso 1 1 calc R . .
C28 C -0.2054(3) -0.0334(3) 0.3679(2) 0.0297(9) Uani 1 1 d . . .
C29 C -0.1206(4) -0.0354(4) 0.3226(3) 0.0505(13) Uani 1 1 d . . .
H29A H -0.0881 0.0319 0.3226 0.076 Uiso 1 1 calc R . .
H29B H -0.1480 -0.0688 0.2692 0.076 Uiso 1 1 calc R . .
H29C H -0.0716 -0.0704 0.3471 0.076 Uiso 1 1 calc R . .
C30 C -0.2494(4) -0.1405(3) 0.3706(3) 0.0460(11) Uani 1 1 d . . .
H30A H -0.1959 -0.1729 0.3918 0.069 Uiso 1 1 calc R . .
H30B H -0.2809 -0.1749 0.3181 0.069 Uiso 1 1 calc R . .
H30C H -0.2995 -0.1417 0.4035 0.069 Uiso 1 1 calc R . .
C31 C -0.1601(3) 0.0196(3) 0.4502(3) 0.0426(11) Uani 1 1 d . . .
H31A H -0.1296 0.0872 0.4492 0.064 Uiso 1 1 calc R . .
H31B H -0.1089 -0.0141 0.4735 0.064 Uiso 1 1 calc R . .
H31C H -0.2126 0.0199 0.4810 0.064 Uiso 1 1 calc R . .
C32 C 0.0814(3) -0.1390(3) 0.2022(2) 0.0303(9) Uani 1 1 d . . .
H32A H 0.0158 -0.1797 0.1793 0.045 Uiso 1 1 calc R . .
H32B H 0.0837 -0.1143 0.2570 0.045 Uiso 1 1 calc R . .
H32C H 0.1335 -0.1783 0.1976 0.045 Uiso 1 1 calc R . .
C33 C 0.1017(3) -0.0920(3) 0.0756(2) 0.0270(8) Uani 1 1 d . . .
H33A H 0.0377 -0.1346 0.0509 0.041 Uiso 1 1 calc R . .
H33B H 0.1556 -0.1295 0.0741 0.041 Uiso 1 1 calc R . .
H33C H 0.1135 -0.0372 0.0479 0.041 Uiso 1 1 calc R . .
C34 C 0.5699(3) 0.3611(3) 0.0830(2) 0.0253(8) Uani 1 1 d . . .
C35 C 0.6320(3) 0.2798(3) 0.0889(3) 0.0376(10) Uani 1 1 d . . .
H35A H 0.5916 0.2172 0.0605 0.056 Uiso 1 1 calc R . .
H35B H 0.6527 0.2749 0.1434 0.056 Uiso 1 1 calc R . .
H35C H 0.6914 0.2956 0.0664 0.056 Uiso 1 1 calc R . .
C36 C 0.5296(3) 0.3569(3) -0.0038(2) 0.0356(10) Uani 1 1 d . . .
H36A H 0.4893 0.2920 -0.0263 0.053 Uiso 1 1 calc R . .
H36B H 0.5857 0.3694 -0.0304 0.053 Uiso 1 1 calc R . .
H36C H 0.4881 0.4069 -0.0101 0.053 Uiso 1 1 calc R . .
C37 C 0.6334(3) 0.4652(3) 0.1140(2) 0.0270(8) Uani 1 1 d . . .
H37A H 0.6787 0.4774 0.0776 0.032 Uiso 1 1 calc R . .
H37B H 0.5867 0.5116 0.1090 0.032 Uiso 1 1 calc R . .
C38 C 0.6983(3) 0.4961(3) 0.1963(2) 0.0354(10) Uani 1 1 d . . .
C39 C 0.7276(4) 0.6076(4) 0.2101(3) 0.0586(14) Uani 1 1 d . . .
H39A H 0.6675 0.6365 0.2098 0.088 Uiso 1 1 calc R . .
H39B H 0.7612 0.6275 0.1690 0.088 Uiso 1 1 calc R . .
H39C H 0.7729 0.6305 0.2603 0.088 Uiso 1 1 calc R . .
C40 C 0.7961(3) 0.4548(5) 0.2011(3) 0.0590(15) Uani 1 1 d . . .
H40A H 0.8437 0.4889 0.2481 0.088 Uiso 1 1 calc R . .
H40B H 0.8250 0.4646 0.1556 0.088 Uiso 1 1 calc R . .
H40C H 0.7815 0.3846 0.2028 0.088 Uiso 1 1 calc R . .
C41 C 0.6448(4) 0.4656(4) 0.2592(3) 0.0525(14) Uani 1 1 d . . .
H41A H 0.5830 0.4920 0.2565 0.079 Uiso 1 1 calc R . .
H41B H 0.6881 0.4911 0.3100 0.079 Uiso 1 1 calc R . .
H41C H 0.6286 0.3939 0.2517 0.079 Uiso 1 1 calc R . .
C42 C 0.1319(2) 0.5221(2) 0.14912(19) 0.0166(7) Uani 1 1 d . . .
C43 C 0.0416(3) 0.5509(3) 0.1599(2) 0.0215(7) Uani 1 1 d . . .
H43A H 0.0107 0.5350 0.2014 0.026 Uiso 1 1 calc R . .
C44 C 0.0004(3) 0.6027(3) 0.1078(2) 0.0236(8) Uani 1 1 d . . .
H44A H -0.0607 0.6231 0.1136 0.028 Uiso 1 1 calc R . .
C45 C 0.0449(3) 0.6274(3) 0.0453(2) 0.0245(8) Uani 1 1 d . . .
H45A H 0.0131 0.6634 0.0105 0.029 Uiso 1 1 calc R . .
C46 C 0.1330(3) 0.6002(3) 0.0345(2) 0.0236(8) Uani 1 1 d . . .
H46A H 0.1636 0.6171 -0.0069 0.028 Uiso 1 1 calc R . .
C47 C 0.1764(2) 0.5459(2) 0.0875(2) 0.0190(7) Uani 1 1 d . . .
C48 C 0.1370(2) 0.2186(2) 0.35709(18) 0.0157(7) Uani 1 1 d . . .
C49 C 0.1334(3) 0.1694(3) 0.4265(2) 0.0269(8) Uani 1 1 d . . .
H49A H 0.1764 0.1202 0.4258 0.040 Uiso 1 1 calc R . .
H49B H 0.0646 0.1374 0.4250 0.040 Uiso 1 1 calc R . .
H49C H 0.1570 0.2184 0.4739 0.040 Uiso 1 1 calc R . .
C50 C 0.1681(3) 0.2039(3) 0.0249(2) 0.0229(8) Uani 1 1 d . . .
C51 C 0.2043(3) 0.2664(3) -0.0317(2) 0.0315(9) Uani 1 1 d . . .
H51A H 0.1683 0.2376 -0.0844 0.047 Uiso 1 1 calc R . .
H51B H 0.2761 0.2687 -0.0289 0.047 Uiso 1 1 calc R . .
H51C H 0.1919 0.3329 -0.0182 0.047 Uiso 1 1 calc R . .
C52 C 0.3644(3) 0.5340(3) 0.3460(2) 0.0234(8) Uani 1 1 d . . .
H52A H 0.3691 0.5272 0.2929 0.028 Uiso 1 1 calc R . .
C53 C 0.4451(3) 0.5875(3) 0.3992(2) 0.0271(8) Uani 1 1 d . . .
H53A H 0.5029 0.6157 0.3824 0.032 Uiso 1 1 calc R . .
C54 C 0.4427(3) 0.6007(3) 0.4785(2) 0.0229(7) Uani 1 1 d . . .
C55 C 0.3525(3) 0.5583(3) 0.4971(2) 0.0242(8) Uani 1 1 d . . .
H55A H 0.3444 0.5664 0.5494 0.029 Uiso 1 1 calc R . .
C56 C 0.2762(3) 0.5054(3) 0.4394(2) 0.0226(7) Uani 1 1 d . . .
H56A H 0.2167 0.4772 0.4542 0.027 Uiso 1 1 calc R . .
C57 C 0.6116(3) 0.6973(4) 0.5102(3) 0.0472(12) Uani 1 1 d . . .
H57A H 0.6364 0.6487 0.4769 0.071 Uiso 1 1 calc R . .
H57B H 0.6630 0.7255 0.5565 0.071 Uiso 1 1 calc R . .
H57C H 0.5955 0.7494 0.4818 0.071 Uiso 1 1 calc R . .
C58 C 0.5203(3) 0.6644(3) 0.6144(2) 0.0357(10) Uani 1 1 d . . .
H58A H 0.4864 0.6038 0.6271 0.054 Uiso 1 1 calc R . .
H58B H 0.4843 0.7174 0.6273 0.054 Uiso 1 1 calc R . .
H58C H 0.5889 0.6816 0.6442 0.054 Uiso 1 1 calc R . .
C1S C -0.3554(13) -0.0745(9) 0.0318(13) 0.300(14) Uani 1 1 d . . .
H1SA H -0.3823 -0.1375 -0.0040 0.359 Uiso 1 1 calc R . .
H1SB H -0.2828 -0.0713 0.0491 0.359 Uiso 1 1 calc R . .
Cl1S Cl -0.4004(5) -0.0740(5) 0.0961(4) 0.376(6) Uani 1 1 d . . .
Cl2S Cl -0.3737(5) 0.0290(3) -0.0230(6) 0.409(6) Uani 1 1 d . . .
C2S C 0.3989(7) 0.0402(7) 0.4276(5) 0.109(3) Uani 1 1 d . . .
C3S C 0.3535(7) -0.0684(8) 0.3941(5) 0.115(3) Uani 1 1 d . . .
C4S C 0.4021(6) -0.1087(6) 0.3296(5) 0.091(2) Uani 1 1 d . . .
C5S C 0.3570(7) -0.2114(6) 0.2933(8) 0.131(4) Uani 1 1 d . . .
C6S C 0.3811(11) -0.2354(14) 0.1919(15) 0.317(16) Uani 1 1 d . . .
C7S C 0.4671(17) -0.2668(13) 0.2234(9) 0.222(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 2.019(2) . ?
Ni1 N7 2.029(3) . ?
Ni1 O3 2.072(2) . ?
Ni1 O5 2.081(2) . ?
Ni1 N8 2.089(3) . ?
Ni1 O1 2.111(2) . ?
Ni1 Ni2 2.9926(6) . ?
Ni2 O2 1.983(2) . ?
Ni2 O1 2.063(2) . ?
Ni2 N1 2.064(3) . ?
Ni2 O4 2.068(2) . ?
Ni2 N9 2.096(3) . ?
Ni2 N4 2.143(3) . ?
O1 C1 1.325(4) . ?
O2 C13 1.317(4) . ?
O3 C48 1.253(4) . ?
O4 C48 1.262(4) . ?
O5 C50 1.254(4) . ?
O6 C50 1.244(5) . ?
N1 N2 1.345(4) . ?
N1 C18 1.350(4) . ?
N2 N3 1.325(4) . ?
N2 C2 1.437(4) . ?
N3 C23 1.352(5) . ?
N4 N5 1.347(4) . ?
N4 C42 1.356(4) . ?
N5 N6 1.331(4) . ?
N5 C14 1.438(4) . ?
N6 C47 1.348(4) . ?
N7 C8 1.479(4) . ?
N7 C7 1.483(4) . ?
N8 C10 1.486(4) . ?
N8 C11 1.493(4) . ?
N9 C52 1.345(4) . ?
N9 C56 1.351(4) . ?
N10 C54 1.353(5) . ?
N10 C58 1.440(5) . ?
N10 C57 1.456(5) . ?
C1 C2 1.407(4) . ?
C1 C6 1.424(4) . ?
C2 C3 1.400(4) . ?
C3 C4 1.372(5) . ?
C4 C5 1.401(5) . ?
C4 C24 1.535(4) . ?
C5 C6 1.379(5) . ?
C6 C7 1.511(5) . ?
C8 C9 1.534(5) . ?
C9 C33 1.526(5) . ?
C9 C32 1.532(5) . ?
C9 C10 1.540(5) . ?
C11 C12 1.509(4) . ?
C12 C17 1.386(4) . ?
C12 C13 1.404(5) . ?
C13 C14 1.405(5) . ?
C14 C15 1.391(4) . ?
C15 C16 1.390(5) . ?
C16 C17 1.395(5) . ?
C16 C34 1.536(4) . ?
C18 C23 1.403(5) . ?
C18 C19 1.408(5) . ?
C19 C20 1.364(5) . ?
C20 C21 1.424(6) . ?
C21 C22 1.353(6) . ?
C22 C23 1.414(5) . ?
C24 C25 1.531(5) . ?
C24 C26 1.541(5) . ?
C24 C27 1.556(5) . ?
C27 C28 1.550(5) . ?
C28 C31 1.523(6) . ?
C28 C29 1.531(6) . ?
C28 C30 1.542(6) . ?
C34 C35 1.538(5) . ?
C34 C36 1.542(5) . ?
C34 C37 1.552(5) . ?
C37 C38 1.545(6) . ?
C38 C41 1.519(6) . ?
C38 C39 1.527(7) . ?
C38 C40 1.548(6) . ?
C42 C47 1.401(5) . ?
C42 C43 1.407(5) . ?
C43 C44 1.366(5) . ?
C44 C45 1.418(5) . ?
C45 C46 1.368(5) . ?
C46 C47 1.413(5) . ?
C48 C49 1.506(5) . ?
C50 C51 1.524(5) . ?
C52 C53 1.370(5) . ?
C53 C54 1.404(5) . ?
C54 C55 1.408(5) . ?
C55 C56 1.373(5) . ?
C1S Cl1S 1.392(14) . ?
C1S Cl2S 1.891(19) . ?
C2S C3S 1.544(13) . ?
C3S C4S 1.511(11) . ?
C4S C5S 1.483(12) . ?
C5S C6S 1.88(3) . ?
C6S C7S 1.39(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni1 N7 178.95(10) . . ?
O2 Ni1 O3 86.50(9) . . ?
N7 Ni1 O3 93.73(10) . . ?
O2 Ni1 O5 89.29(9) . . ?
N7 Ni1 O5 90.40(10) . . ?
O3 Ni1 O5 174.07(9) . . ?
O2 Ni1 N8 90.04(10) . . ?
N7 Ni1 N8 90.99(11) . . ?
O3 Ni1 N8 88.65(10) . . ?
O5 Ni1 N8 95.53(10) . . ?
O2 Ni1 O1 83.77(9) . . ?
N7 Ni1 O1 95.23(10) . . ?
O3 Ni1 O1 86.25(9) . . ?
O5 Ni1 O1 89.15(9) . . ?
N8 Ni1 O1 172.20(10) . . ?
O2 Ni1 Ni2 41.16(6) . . ?
N7 Ni1 Ni2 137.91(8) . . ?
O3 Ni1 Ni2 78.19(6) . . ?
O5 Ni1 Ni2 95.90(7) . . ?
N8 Ni1 Ni2 129.43(7) . . ?
O1 Ni1 Ni2 43.55(6) . . ?
O2 Ni2 O1 85.93(9) . . ?
O2 Ni2 N1 168.09(10) . . ?
O1 Ni2 N1 83.82(10) . . ?
O2 Ni2 O4 87.74(9) . . ?
O1 Ni2 O4 89.77(9) . . ?
N1 Ni2 O4 86.18(10) . . ?
O2 Ni2 N9 96.86(10) . . ?
O1 Ni2 N9 175.43(10) . . ?
N1 Ni2 N9 93.00(11) . . ?
O4 Ni2 N9 86.72(10) . . ?
O2 Ni2 N4 83.15(10) . . ?
O1 Ni2 N4 89.97(9) . . ?
N1 Ni2 N4 102.85(11) . . ?
O4 Ni2 N4 170.88(10) . . ?
N9 Ni2 N4 93.96(11) . . ?
O2 Ni2 Ni1 42.06(6) . . ?
O1 Ni2 Ni1 44.84(6) . . ?
N1 Ni2 Ni1 126.62(8) . . ?
O4 Ni2 Ni1 81.05(6) . . ?
N9 Ni2 Ni1 137.12(8) . . ?
N4 Ni2 Ni1 92.37(7) . . ?
C1 O1 Ni2 121.01(19) . . ?
C1 O1 Ni1 113.15(19) . . ?
Ni2 O1 Ni1 91.61(8) . . ?
C13 O2 Ni2 133.1(2) . . ?
C13 O2 Ni1 110.96(19) . . ?
Ni2 O2 Ni1 96.79(9) . . ?
C48 O3 Ni1 128.9(2) . . ?
C48 O4 Ni2 125.1(2) . . ?
C50 O5 Ni1 125.9(2) . . ?
N2 N1 C18 104.1(3) . . ?
N2 N1 Ni2 120.3(2) . . ?
C18 N1 Ni2 131.9(2) . . ?
N3 N2 N1 115.4(3) . . ?
N3 N2 C2 120.2(3) . . ?
N1 N2 C2 124.0(3) . . ?
N2 N3 C23 103.7(3) . . ?
N5 N4 C42 103.1(3) . . ?
N5 N4 Ni2 126.6(2) . . ?
C42 N4 Ni2 129.9(2) . . ?
N6 N5 N4 116.1(3) . . ?
N6 N5 C14 118.5(3) . . ?
N4 N5 C14 124.8(3) . . ?
N5 N6 C47 103.3(3) . . ?
C8 N7 C7 113.8(3) . . ?
C8 N7 Ni1 113.3(2) . . ?
C7 N7 Ni1 109.3(2) . . ?
C10 N8 C11 110.0(2) . . ?
C10 N8 Ni1 112.2(2) . . ?
C11 N8 Ni1 112.2(2) . . ?
C52 N9 C56 114.6(3) . . ?
C52 N9 Ni2 124.7(2) . . ?
C56 N9 Ni2 120.5(2) . . ?
C54 N10 C58 122.5(3) . . ?
C54 N10 C57 120.3(3) . . ?
C58 N10 C57 117.1(3) . . ?
O1 C1 C2 125.6(3) . . ?
O1 C1 C6 119.2(3) . . ?
C2 C1 C6 115.3(3) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 N2 116.0(3) . . ?
C1 C2 N2 121.4(3) . . ?
C4 C3 C2 121.5(3) . . ?
C3 C4 C5 116.8(3) . . ?
C3 C4 C24 122.8(3) . . ?
C5 C4 C24 120.3(3) . . ?
C6 C5 C4 122.8(3) . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 C7 120.1(3) . . ?
C1 C6 C7 119.0(3) . . ?
N7 C7 C6 113.5(3) . . ?
N7 C8 C9 114.5(3) . . ?
C33 C9 C32 108.8(3) . . ?
C33 C9 C8 111.0(3) . . ?
C32 C9 C8 105.5(3) . . ?
C33 C9 C10 110.5(3) . . ?
C32 C9 C10 105.9(3) . . ?
C8 C9 C10 114.7(3) . . ?
N8 C10 C9 115.9(3) . . ?
N8 C11 C12 111.9(3) . . ?
C17 C12 C13 120.3(3) . . ?
C17 C12 C11 122.8(3) . . ?
C13 C12 C11 116.9(3) . . ?
O2 C13 C12 118.7(3) . . ?
O2 C13 C14 124.3(3) . . ?
C12 C13 C14 116.9(3) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 N5 118.0(3) . . ?
C13 C14 N5 120.5(3) . . ?
C16 C15 C14 121.2(3) . . ?
C15 C16 C17 117.1(3) . . ?
C15 C16 C34 119.7(3) . . ?
C17 C16 C34 123.0(3) . . ?
C12 C17 C16 122.2(3) . . ?
N1 C18 C23 107.8(3) . . ?
N1 C18 C19 130.6(3) . . ?
C23 C18 C19 121.6(3) . . ?
C20 C19 C18 116.5(3) . . ?
C19 C20 C21 121.7(4) . . ?
C22 C21 C20 122.6(4) . . ?
C21 C22 C23 116.6(4) . . ?
N3 C23 C18 109.0(3) . . ?
N3 C23 C22 129.9(3) . . ?
C18 C23 C22 121.0(3) . . ?
C25 C24 C4 111.7(3) . . ?
C25 C24 C26 106.5(3) . . ?
C4 C24 C26 106.9(3) . . ?
C25 C24 C27 111.9(3) . . ?
C4 C24 C27 114.0(3) . . ?
C26 C24 C27 105.2(3) . . ?
C28 C27 C24 124.1(3) . . ?
C31 C28 C29 107.9(4) . . ?
C31 C28 C30 108.7(3) . . ?
C29 C28 C30 107.3(4) . . ?
C31 C28 C27 114.3(3) . . ?
C29 C28 C27 112.3(3) . . ?
C30 C28 C27 106.1(3) . . ?
C16 C34 C35 111.7(3) . . ?
C16 C34 C36 107.1(3) . . ?
C35 C34 C36 106.9(3) . . ?
C16 C34 C37 111.6(3) . . ?
C35 C34 C37 112.7(3) . . ?
C36 C34 C37 106.4(3) . . ?
C38 C37 C34 123.3(3) . . ?
C41 C38 C39 109.4(4) . . ?
C41 C38 C37 113.5(3) . . ?
C39 C38 C37 106.4(4) . . ?
C41 C38 C40 109.3(4) . . ?
C39 C38 C40 107.2(4) . . ?
C37 C38 C40 110.8(4) . . ?
N4 C42 C47 108.2(3) . . ?
N4 C42 C43 130.9(3) . . ?
C47 C42 C43 120.9(3) . . ?
C44 C43 C42 116.8(3) . . ?
C43 C44 C45 122.8(3) . . ?
C46 C45 C44 121.0(3) . . ?
C45 C46 C47 117.0(3) . . ?
N6 C47 C42 109.3(3) . . ?
N6 C47 C46 129.1(3) . . ?
C42 C47 C46 121.5(3) . . ?
O3 C48 O4 126.6(3) . . ?
O3 C48 C49 115.7(3) . . ?
O4 C48 C49 117.7(3) . . ?
O6 C50 O5 125.8(3) . . ?
O6 C50 C51 117.4(3) . . ?
O5 C50 C51 116.8(3) . . ?
N9 C52 C53 124.9(3) . . ?
C52 C53 C54 120.4(3) . . ?
N10 C54 C53 122.1(3) . . ?
N10 C54 C55 122.7(3) . . ?
C53 C54 C55 115.2(3) . . ?
C56 C55 C54 119.9(3) . . ?
N9 C56 C55 125.0(3) . . ?
Cl1S C1S Cl2S 114.8(9) . . ?
C4S C3S C2S 112.0(7) . . ?
C5S C4S C3S 113.5(7) . . ?
C4S C5S C6S 109.3(8) . . ?
C7S C6S C5S 86.9(18) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_su68
_database_code_depnum_ccdc_archive 'CCDC 1943727'
loop_
_audit_author_name
_audit_author_address
'Su Yu CHIA'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-07-28 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H76 N8 Ni2 O8'
_chemical_formula_weight         1058.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   16.442(3)
_cell_length_b                   28.884(5)
_cell_length_c                   11.4674(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.553(6)
_cell_angle_gamma                90
_cell_volume                     5163.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      26.56

_exptl_crystal_description       cubic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.790
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137484
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.821
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9541
_reflns_number_gt                6755
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+14.7788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9541
_refine_ls_number_parameters     644
_refine_ls_number_restraints     3036
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.73270(4) -0.02932(2) 0.56066(5) 0.00909(15) Uani 1 1 d . . . . .
Ni2 Ni 0.72460(4) 0.02449(2) 0.33333(5) 0.00881(15) Uani 1 1 d . . . . .
N1 N 0.8066(2) 0.07919(12) 0.3287(3) 0.0110(8) Uani 1 1 d . . . . .
N2 N 0.8317(2) 0.11199(11) 0.4164(3) 0.0096(8) Uani 1 1 d . . . . .
N3 N 0.8902(2) 0.14200(12) 0.4021(3) 0.0135(8) Uani 1 1 d . . . . .
N4 N 0.6702(2) 0.00906(11) 0.1513(3) 0.0092(8) Uani 1 1 d . . . . .
N5 N 0.6444(2) -0.03355(11) 0.1087(3) 0.0102(8) Uani 1 1 d . . . . .
N6 N 0.5961(2) -0.03614(12) -0.0098(3) 0.0115(8) Uani 1 1 d . . . . .
N7 N 0.7803(2) -0.00682(12) 0.7467(3) 0.0103(8) Uani 1 1 d . . . . .
N8 N 0.7201(2) -0.10131(12) 0.5907(3) 0.0137(8) Uani 1 1 d . . . . .
O1 O 0.7574(2) 0.03558(9) 0.5134(3) 0.0118(7) Uani 1 1 d . . . . .
O2 O 0.66811(18) -0.03435(9) 0.3710(3) 0.0089(6) Uani 1 1 d . . . . .
O3 O 0.85048(19) -0.04306(10) 0.5406(3) 0.0133(7) Uani 1 1 d . . . . .
O4 O 0.83241(19) -0.01733(10) 0.3486(3) 0.0124(7) Uani 1 1 d . . . . .
O5 O 0.6298(2) 0.07277(10) 0.3087(3) 0.0158(7) Uani 1 1 d . . . . .
O6 O 0.5328(2) 0.05385(11) 0.4005(3) 0.0249(8) Uani 1 1 d . . . . .
O7 O 0.6105(2) -0.01197(12) 0.5667(3) 0.0174(8) Uani 1 1 d . . . . .
H7A H 0.587(3) 0.0059(19) 0.508(5) 0.026 Uiso 1 1 d . U . . .
H7B H 0.574(4) -0.0278(19) 0.569(5) 0.026 Uiso 1 1 d . U . . .
C1 C 0.7770(3) 0.07506(15) 0.5733(4) 0.0124(8) Uani 1 1 d . U . . .
C2 C 0.8067(3) 0.11438(14) 0.5254(4) 0.0118(8) Uani 1 1 d . U . . .
C3 C 0.8185(3) 0.15722(15) 0.5853(4) 0.0129(8) Uani 1 1 d . U . . .
H3A H 0.8354 0.1832 0.5476 0.016 Uiso 1 1 calc R U . . .
C4 C 0.8061(3) 0.16249(15) 0.6980(4) 0.0141(8) Uani 1 1 d . U . . .
C5 C 0.7859(3) 0.12249(15) 0.7522(4) 0.0146(9) Uani 1 1 d . U . . .
H5 H 0.7816 0.1245 0.8327 0.018 Uiso 1 1 calc R U . . .
C6 C 0.7721(3) 0.08020(14) 0.6929(4) 0.0122(8) Uani 1 1 d . U . . .
C7 C 0.7441(3) 0.04047(14) 0.7563(4) 0.0145(8) Uani 1 1 d . U . . .
H7C H 0.7590 0.0483 0.8447 0.017 Uiso 1 1 calc R U . . .
H7D H 0.6808 0.0383 0.7231 0.017 Uiso 1 1 calc R U . . .
C8 C 0.7502(3) -0.03649(15) 0.8308(4) 0.0155(9) Uani 1 1 d . U . . .
H8A H 0.6885 -0.0302 0.8156 0.019 Uiso 1 1 calc R U . . .
H8B H 0.7812 -0.0271 0.9165 0.019 Uiso 1 1 calc R U . . .
C9 C 0.7616(3) -0.08831(15) 0.8203(4) 0.0174(9) Uani 1 1 d . U . . .
H9A H 0.7543 -0.1037 0.8935 0.021 Uiso 1 1 calc R U . . .
H9B H 0.8208 -0.0945 0.8202 0.021 Uiso 1 1 calc R U . . .
C10 C 0.6987(3) -0.10952(15) 0.7050(4) 0.0172(9) Uani 1 1 d . U . . .
H10A H 0.6962 -0.1433 0.7175 0.021 Uiso 1 1 calc R U . . .
H10B H 0.6409 -0.0968 0.6942 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6457(3) -0.11800(15) 0.4862(4) 0.0160(8) Uani 1 1 d . U . . .
H11A H 0.5949 -0.0989 0.4826 0.019 Uiso 1 1 calc R U . . .
H11B H 0.6328 -0.1503 0.5032 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6591(3) -0.11646(15) 0.3621(4) 0.0133(8) Uani 1 1 d . U . . .
C13 C 0.6643(3) -0.07290(15) 0.3074(4) 0.0132(8) Uani 1 1 d . U . . .
C14 C 0.6597(3) -0.07479(15) 0.1829(4) 0.0133(8) Uani 1 1 d . U . . .
C15 C 0.6615(3) -0.11606(15) 0.1217(4) 0.0154(8) Uani 1 1 d . U . . .
H15 H 0.6605 -0.1152 0.0384 0.019 Uiso 1 1 calc R U . . .
C16 C 0.6648(3) -0.15865(15) 0.1798(4) 0.0161(9) Uani 1 1 d . U . . .
C17 C 0.6602(3) -0.15739(15) 0.2994(4) 0.0170(9) Uani 1 1 d . U . . .
H17 H 0.6579 -0.1859 0.3396 0.020 Uiso 1 1 calc R U . . .
C18 C 0.8541(3) 0.08811(14) 0.2532(4) 0.0118(8) Uani 1 1 d . U . . .
C19 C 0.8587(3) 0.06472(16) 0.1474(4) 0.0171(8) Uani 1 1 d . U . . .
H19 H 0.8247 0.0382 0.1156 0.021 Uiso 1 1 calc R U . . .
C20 C 0.9152(3) 0.08265(16) 0.0933(4) 0.0184(9) Uani 1 1 d . U . . .
H20 H 0.9199 0.0680 0.0216 0.022 Uiso 1 1 calc R U . . .
C21 C 0.9667(3) 0.12204(16) 0.1394(4) 0.0180(9) Uani 1 1 d . U . . .
H21 H 1.0051 0.1327 0.0985 0.022 Uiso 1 1 calc R U . . .
C22 C 0.9624(3) 0.14502(15) 0.2412(4) 0.0162(9) Uani 1 1 d . U . . .
H22 H 0.9967 0.1715 0.2720 0.019 Uiso 1 1 calc R U . . .
C23 C 0.9045(3) 0.12743(14) 0.2988(4) 0.0118(8) Uani 1 1 d . U . . .
C24 C 0.8135(3) 0.20967(15) 0.7633(4) 0.0167(9) Uani 1 1 d . U . . .
C25 C 0.8420(3) 0.24804(16) 0.6931(5) 0.0241(11) Uani 1 1 d . U . . .
H25A H 0.8996 0.2411 0.6898 0.036 Uiso 1 1 calc R U . . .
H25B H 0.8430 0.2777 0.7352 0.036 Uiso 1 1 calc R U . . .
H25C H 0.8018 0.2500 0.6093 0.036 Uiso 1 1 calc R U . . .
C26 C 0.8823(3) 0.20596(18) 0.8907(5) 0.0285(12) Uani 1 1 d . U . . .
H26A H 0.8626 0.1846 0.9424 0.043 Uiso 1 1 calc R U . . .
H26B H 0.8922 0.2366 0.9295 0.043 Uiso 1 1 calc R U . . .
H26C H 0.9359 0.1944 0.8812 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7285(3) 0.22232(15) 0.7885(4) 0.0162(9) Uani 1 1 d . U . . .
H27A H 0.7138 0.1955 0.8317 0.019 Uiso 1 1 calc R U . . .
H27B H 0.7421 0.2482 0.8480 0.019 Uiso 1 1 calc R U . . .
C28 C 0.6453(3) 0.23601(16) 0.6854(4) 0.0200(9) Uani 1 1 d . U . . .
C29 C 0.6493(4) 0.28572(18) 0.6375(6) 0.0360(13) Uani 1 1 d . U . . .
H29A H 0.6706 0.3069 0.7074 0.054 Uiso 1 1 calc R U . . .
H29B H 0.5917 0.2954 0.5869 0.054 Uiso 1 1 calc R U . . .
H29C H 0.6880 0.2864 0.5879 0.054 Uiso 1 1 calc R U . . .
C30 C 0.5735(3) 0.23528(19) 0.7436(5) 0.0309(12) Uani 1 1 d . U . . .
H30A H 0.5663 0.2037 0.7701 0.046 Uiso 1 1 calc R U . . .
H30B H 0.5198 0.2456 0.6831 0.046 Uiso 1 1 calc R U . . .
H30C H 0.5883 0.2560 0.8149 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6214(4) 0.20201(19) 0.5771(5) 0.0337(13) Uani 1 1 d . U . . .
H31A H 0.6644 0.2037 0.5345 0.051 Uiso 1 1 calc R U . . .
H31B H 0.5649 0.2102 0.5199 0.051 Uiso 1 1 calc R U . . .
H31C H 0.6196 0.1705 0.6078 0.051 Uiso 1 1 calc R U . . .
C32 C 0.8745(3) -0.00469(16) 0.7897(4) 0.0172(10) Uani 1 1 d . U . . .
H32A H 0.8979 -0.0355 0.7840 0.026 Uiso 1 1 calc R U . . .
H32B H 0.8947 0.0058 0.8755 0.026 Uiso 1 1 calc R U . . .
H32C H 0.8939 0.0171 0.7385 0.026 Uiso 1 1 calc R U . . .
C33 C 0.7965(3) -0.12970(16) 0.5948(4) 0.0187(10) Uani 1 1 d . U . . .
H33A H 0.8073 -0.1275 0.5157 0.028 Uiso 1 1 calc R U . . .
H33B H 0.7859 -0.1621 0.6110 0.028 Uiso 1 1 calc R U . . .
H33C H 0.8466 -0.1183 0.6605 0.028 Uiso 1 1 calc R U . . .
C34 C 0.6716(3) -0.20471(16) 0.1179(5) 0.0208(9) Uani 1 1 d . U . . .
C35 C 0.5954(3) -0.23533(17) 0.1187(5) 0.0271(11) Uani 1 1 d . U . . .
H35A H 0.5996 -0.2428 0.2038 0.041 Uiso 1 1 calc R U . . .
H35B H 0.5963 -0.2640 0.0734 0.041 Uiso 1 1 calc R U . . .
H35C H 0.5417 -0.2187 0.0793 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6662(4) -0.19846(18) -0.0164(5) 0.0377(13) Uani 1 1 d . U . . .
H36A H 0.6107 -0.1847 -0.0622 0.057 Uiso 1 1 calc R U . . .
H36B H 0.6719 -0.2287 -0.0521 0.057 Uiso 1 1 calc R U . . .
H36C H 0.7125 -0.1780 -0.0214 0.057 Uiso 1 1 calc R U . . .
C37 C 0.7527(3) -0.23228(17) 0.1912(5) 0.0264(10) Uani 1 1 d . U . . .
H37A H 0.7451 -0.2402 0.2711 0.032 Uiso 1 1 calc R U . . .
H37B H 0.7505 -0.2619 0.1468 0.032 Uiso 1 1 calc R U . . .
C38 C 0.8449(4) -0.21403(18) 0.2207(5) 0.0374(11) Uani 1 1 d D U . . .
C42 C 0.6353(3) 0.03715(15) 0.0526(4) 0.0124(8) Uani 1 1 d . U . . .
C43 C 0.6386(3) 0.08562(15) 0.0411(4) 0.0164(8) Uani 1 1 d . U . . .
H43 H 0.6685 0.1048 0.1085 0.020 Uiso 1 1 calc R U . . .
C44 C 0.5962(3) 0.10351(16) -0.0724(4) 0.0193(9) Uani 1 1 d . U . . .
H44 H 0.5971 0.1360 -0.0840 0.023 Uiso 1 1 calc R U . . .
C45 C 0.5510(3) 0.07521(16) -0.1738(4) 0.0188(9) Uani 1 1 d . U . . .
H45 H 0.5234 0.0894 -0.2510 0.023 Uiso 1 1 calc R U . . .
C46 C 0.5461(3) 0.02825(16) -0.1636(4) 0.0157(9) Uani 1 1 d . U . . .
H46 H 0.5148 0.0096 -0.2312 0.019 Uiso 1 1 calc R U . . .
C47 C 0.5900(3) 0.00890(15) -0.0473(4) 0.0116(8) Uani 1 1 d . U . . .
C48 C 0.8750(3) -0.03704(14) 0.4485(4) 0.0132(8) Uani 1 1 d . U . . .
C49 C 0.9625(3) -0.05586(16) 0.4576(4) 0.0191(10) Uani 1 1 d . U . . .
H49A H 1.0013 -0.0520 0.5418 0.029 Uiso 1 1 calc R U . . .
H49B H 0.9854 -0.0390 0.4007 0.029 Uiso 1 1 calc R U . . .
H49C H 0.9577 -0.0888 0.4361 0.029 Uiso 1 1 calc R U . . .
C50 C 0.5640(3) 0.08025(15) 0.3383(4) 0.0155(8) Uani 1 1 d . U . . .
C51 C 0.5180(4) 0.12489(18) 0.2897(6) 0.0345(12) Uani 1 1 d . U . . .
H51A H 0.5584 0.1469 0.2735 0.052 Uiso 1 1 calc R U . . .
H51B H 0.4942 0.1380 0.3508 0.052 Uiso 1 1 calc R U . . .
H51C H 0.4713 0.1188 0.2133 0.052 Uiso 1 1 calc R U . . .
C39 C 0.8708(9) -0.1693(3) 0.2719(12) 0.0379(10) Uani 0.453(6) 1 d D U P A 1
H39A H 0.8407 -0.1455 0.2132 0.057 Uiso 0.453(6) 1 calc R U P A 1
H39B H 0.9329 -0.1658 0.2895 0.057 Uiso 0.453(6) 1 calc R U P A 1
H39C H 0.8567 -0.1659 0.3483 0.057 Uiso 0.453(6) 1 calc R U P A 1
C40 C 0.8978(8) -0.2525(4) 0.3249(11) 0.0379(10) Uani 0.453(6) 1 d D U P A 1
H40A H 0.8814 -0.2491 0.3994 0.057 Uiso 0.453(6) 1 calc R U P A 1
H40B H 0.9597 -0.2473 0.3449 0.057 Uiso 0.453(6) 1 calc R U P A 1
H40C H 0.8837 -0.2838 0.2917 0.057 Uiso 0.453(6) 1 calc R U P A 1
C41 C 0.8779(8) -0.2288(4) 0.1149(10) 0.0379(10) Uani 0.453(6) 1 d D U P A 1
H41A H 0.8537 -0.2591 0.0835 0.057 Uiso 0.453(6) 1 calc R U P A 1
H41B H 0.9407 -0.2310 0.1452 0.057 Uiso 0.453(6) 1 calc R U P A 1
H41C H 0.8605 -0.2059 0.0486 0.057 Uiso 0.453(6) 1 calc R U P A 1
C39A C 0.8620(8) -0.1769(3) 0.3269(10) 0.0379(10) Uani 0.547(6) 1 d D U P A 2
H39D H 0.8266 -0.1494 0.2963 0.057 Uiso 0.547(6) 1 calc R U P A 2
H39E H 0.9228 -0.1681 0.3539 0.057 Uiso 0.547(6) 1 calc R U P A 2
H39F H 0.8473 -0.1900 0.3964 0.057 Uiso 0.547(6) 1 calc R U P A 2
C40A C 0.9091(6) -0.2499(3) 0.2516(10) 0.0379(10) Uani 0.547(6) 1 d D U P A 2
H40D H 0.8995 -0.2701 0.3145 0.057 Uiso 0.547(6) 1 calc R U P A 2
H40E H 0.9662 -0.2358 0.2833 0.057 Uiso 0.547(6) 1 calc R U P A 2
H40F H 0.9053 -0.2681 0.1780 0.057 Uiso 0.547(6) 1 calc R U P A 2
C41A C 0.8597(7) -0.1834(3) 0.1116(8) 0.0379(10) Uani 0.547(6) 1 d D U P A 2
H41D H 0.8403 -0.2008 0.0343 0.057 Uiso 0.547(6) 1 calc R U P A 2
H41E H 0.9209 -0.1762 0.1314 0.057 Uiso 0.547(6) 1 calc R U P A 2
H41F H 0.8269 -0.1545 0.1027 0.057 Uiso 0.547(6) 1 calc R U P A 2
O8 O 0.1575(2) 0.44153(13) 0.3702(3) 0.0322(9) Uiso 1 1 d . . . . .
H8 H 0.1599 0.4580 0.3109 0.048 Uiso 1 1 calc R U . . .
C52 C 0.0723(4) 0.4401(2) 0.3723(5) 0.0356(14) Uiso 1 1 d . . . . .
H52A H 0.0391 0.4181 0.3104 0.053 Uiso 1 1 calc R U . . .
H52B H 0.0466 0.4710 0.3542 0.053 Uiso 1 1 calc R U . . .
H52C H 0.0719 0.4303 0.4540 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.028(3) . ?
Ni1 O3 2.060(3) . ?
Ni1 O7 2.094(3) . ?
Ni1 O2 2.100(3) . ?
Ni1 N8 2.128(4) . ?
Ni1 N7 2.126(4) . ?
Ni2 O1 1.987(3) . ?
Ni2 N4 2.041(3) . ?
Ni2 O5 2.044(3) . ?
Ni2 O2 2.047(3) . ?
Ni2 N1 2.089(4) . ?
Ni2 O4 2.106(3) . ?
N1 N2 1.347(5) . ?
N1 C18 1.363(5) . ?
N2 N3 1.343(5) . ?
N2 C2 1.436(5) . ?
N3 C23 1.347(5) . ?
N4 N5 1.342(5) . ?
N4 C42 1.363(5) . ?
N5 N6 1.340(5) . ?
N5 C14 1.439(5) . ?
N6 C47 1.364(5) . ?
N7 C32 1.470(6) . ?
N7 C8 1.488(5) . ?
N7 C7 1.508(5) . ?
N8 C10 1.481(6) . ?
N8 C33 1.488(6) . ?
N8 C11 1.494(6) . ?
O1 C1 1.317(5) . ?
O2 C13 1.321(5) . ?
O3 C48 1.256(5) . ?
O4 C48 1.271(5) . ?
O5 C50 1.251(5) . ?
O6 C50 1.259(5) . ?
O7 H7A 0.84(6) . ?
O7 H7B 0.76(6) . ?
C1 C6 1.407(6) . ?
C1 C2 1.415(6) . ?
C2 C3 1.399(6) . ?
C3 C4 1.379(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.401(6) . ?
C4 C24 1.542(6) . ?
C5 C6 1.381(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.508(6) . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C8 C9 1.518(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.524(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.507(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.387(6) . ?
C12 C13 1.421(6) . ?
C13 C14 1.407(6) . ?
C14 C15 1.389(6) . ?
C15 C16 1.392(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(6) . ?
C16 C34 1.529(6) . ?
C17 H17 0.9500 . ?
C18 C23 1.405(6) . ?
C18 C19 1.411(6) . ?
C19 C20 1.372(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.417(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.364(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.415(6) . ?
C22 H22 0.9500 . ?
C24 C25 1.529(6) . ?
C24 C26 1.540(7) . ?
C24 C27 1.558(6) . ?
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 1.547(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.530(7) . ?
C28 C31 1.533(7) . ?
C28 C29 1.546(7) . ?
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 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.525(7) . ?
C34 C35 1.536(7) . ?
C34 C37 1.551(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.538(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.427(10) . ?
C38 C40A 1.440(9) . ?
C38 C41 1.539(10) . ?
C38 C39A 1.580(9) . ?
C38 C41A 1.614(9) . ?
C38 C40 1.661(10) . ?
C42 C43 1.409(6) . ?
C42 C47 1.411(6) . ?
C43 C44 1.368(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.422(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.366(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.414(6) . ?
C46 H46 0.9500 . ?
C48 C49 1.512(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.509(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
O8 C52 1.410(7) . ?
O8 H8 0.8400 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
O1 Ni1 O3 82.70(12) . . ?
O1 Ni1 O7 93.63(13) . . ?
O3 Ni1 O7 174.95(13) . . ?
O1 Ni1 O2 82.26(11) . . ?
O3 Ni1 O2 93.12(11) . . ?
O7 Ni1 O2 82.91(12) . . ?
O1 Ni1 N8 169.82(13) . . ?
O3 Ni1 N8 88.45(13) . . ?
O7 Ni1 N8 94.87(14) . . ?
O2 Ni1 N8 93.26(12) . . ?
O1 Ni1 N7 86.81(12) . . ?
O3 Ni1 N7 96.42(13) . . ?
O7 Ni1 N7 86.82(13) . . ?
O2 Ni1 N7 164.46(12) . . ?
N8 Ni1 N7 99.22(13) . . ?
O1 Ni2 N4 169.57(13) . . ?
O1 Ni2 O5 88.64(12) . . ?
N4 Ni2 O5 86.62(13) . . ?
O1 Ni2 O2 84.61(11) . . ?
N4 Ni2 O2 87.36(12) . . ?
O5 Ni2 O2 102.61(12) . . ?
O1 Ni2 N1 86.59(13) . . ?
N4 Ni2 N1 102.44(14) . . ?
O5 Ni2 N1 87.17(13) . . ?
O2 Ni2 N1 166.66(13) . . ?
O1 Ni2 O4 93.63(12) . . ?
N4 Ni2 O4 92.46(13) . . ?
O5 Ni2 O4 171.14(12) . . ?
O2 Ni2 O4 86.15(11) . . ?
N1 Ni2 O4 84.42(13) . . ?
N2 N1 C18 103.9(3) . . ?
N2 N1 Ni2 124.1(3) . . ?
C18 N1 Ni2 131.6(3) . . ?
N3 N2 N1 115.1(3) . . ?
N3 N2 C2 119.3(3) . . ?
N1 N2 C2 125.4(3) . . ?
N2 N3 C23 103.7(3) . . ?
N5 N4 C42 104.0(3) . . ?
N5 N4 Ni2 123.9(3) . . ?
C42 N4 Ni2 130.7(3) . . ?
N6 N5 N4 115.9(3) . . ?
N6 N5 C14 119.3(3) . . ?
N4 N5 C14 124.6(3) . . ?
N5 N6 C47 103.1(3) . . ?
C32 N7 C8 109.8(3) . . ?
C32 N7 C7 109.6(3) . . ?
C8 N7 C7 104.7(3) . . ?
C32 N7 Ni1 111.2(3) . . ?
C8 N7 Ni1 112.5(3) . . ?
C7 N7 Ni1 108.8(3) . . ?
C10 N8 C33 108.6(3) . . ?
C10 N8 C11 107.1(3) . . ?
C33 N8 C11 108.4(3) . . ?
C10 N8 Ni1 111.2(3) . . ?
C33 N8 Ni1 114.8(3) . . ?
C11 N8 Ni1 106.4(3) . . ?
C1 O1 Ni2 128.5(3) . . ?
C1 O1 Ni1 134.2(3) . . ?
Ni2 O1 Ni1 96.75(12) . . ?
C13 O2 Ni2 121.9(3) . . ?
C13 O2 Ni1 123.3(3) . . ?
Ni2 O2 Ni1 92.70(11) . . ?
C48 O3 Ni1 129.1(3) . . ?
C48 O4 Ni2 122.6(3) . . ?
C50 O5 Ni2 140.2(3) . . ?
Ni1 O7 H7A 109(4) . . ?
Ni1 O7 H7B 129(4) . . ?
H7A O7 H7B 103(5) . . ?
O1 C1 C6 121.3(4) . . ?
O1 C1 C2 123.4(4) . . ?
C6 C1 C2 115.3(4) . . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 N2 115.9(4) . . ?
C1 C2 N2 122.0(4) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 116.8(4) . . ?
C3 C4 C24 122.7(4) . . ?
C5 C4 C24 120.4(4) . . ?
C6 C5 C4 122.4(4) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 121.5(4) . . ?
C5 C6 C7 117.6(4) . . ?
C1 C6 C7 120.8(4) . . ?
N7 C7 C6 117.7(4) . . ?
N7 C7 H7C 107.9 . . ?
C6 C7 H7C 107.9 . . ?
N7 C7 H7D 107.9 . . ?
C6 C7 H7D 107.9 . . ?
H7C C7 H7D 107.2 . . ?
N7 C8 C9 116.2(4) . . ?
N7 C8 H8A 108.2 . . ?
C9 C8 H8A 108.2 . . ?
N7 C8 H8B 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 C10 113.5(4) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N8 C10 C9 114.6(4) . . ?
N8 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
N8 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N8 C11 C12 114.8(4) . . ?
N8 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N8 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
C17 C12 C13 120.9(4) . . ?
C17 C12 C11 119.6(4) . . ?
C13 C12 C11 119.3(4) . . ?
O2 C13 C14 124.8(4) . . ?
O2 C13 C12 120.1(4) . . ?
C14 C13 C12 115.0(4) . . ?
C15 C14 C13 122.9(4) . . ?
C15 C14 N5 116.1(4) . . ?
C13 C14 N5 120.8(4) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 116.1(4) . . ?
C15 C16 C34 123.0(4) . . ?
C17 C16 C34 120.9(4) . . ?
C12 C17 C16 123.0(4) . . ?
C12 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N1 C18 C23 107.8(4) . . ?
N1 C18 C19 130.8(4) . . ?
C23 C18 C19 121.4(4) . . ?
C20 C19 C18 115.9(4) . . ?
C20 C19 H19 122.0 . . ?
C18 C19 H19 122.0 . . ?
C19 C20 C21 123.0(4) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 121.5(4) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 116.8(4) . . ?
C21 C22 H22 121.6 . . ?
C23 C22 H22 121.6 . . ?
N3 C23 C18 109.4(4) . . ?
N3 C23 C22 129.1(4) . . ?
C18 C23 C22 121.4(4) . . ?
C25 C24 C26 107.1(4) . . ?
C25 C24 C4 112.0(4) . . ?
C26 C24 C4 108.7(4) . . ?
C25 C24 C27 111.8(4) . . ?
C26 C24 C27 105.8(4) . . ?
C4 C24 C27 111.2(4) . . ?
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 . . ?
C28 C27 C24 123.1(4) . . ?
C28 C27 H27A 106.6 . . ?
C24 C27 H27A 106.6 . . ?
C28 C27 H27B 106.6 . . ?
C24 C27 H27B 106.6 . . ?
H27A C27 H27B 106.5 . . ?
C30 C28 C31 108.0(4) . . ?
C30 C28 C29 107.1(4) . . ?
C31 C28 C29 109.6(4) . . ?
C30 C28 C27 106.3(4) . . ?
C31 C28 C27 113.0(4) . . ?
C29 C28 C27 112.4(4) . . ?
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 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C16 112.1(4) . . ?
C36 C34 C35 106.8(4) . . ?
C16 C34 C35 108.5(4) . . ?
C36 C34 C37 111.8(4) . . ?
C16 C34 C37 111.9(4) . . ?
C35 C34 C37 105.3(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C34 124.1(4) . . ?
C38 C37 H37A 106.3 . . ?
C34 C37 H37A 106.3 . . ?
C38 C37 H37B 106.3 . . ?
C34 C37 H37B 106.3 . . ?
H37A C37 H37B 106.4 . . ?
C39 C38 C37 123.0(7) . . ?
C40A C38 C37 113.7(6) . . ?
C39 C38 C41 116.2(7) . . ?
C37 C38 C41 107.6(6) . . ?
C40A C38 C39A 111.2(6) . . ?
C37 C38 C39A 108.9(6) . . ?
C40A C38 C41A 107.8(6) . . ?
C37 C38 C41A 113.5(5) . . ?
C39A C38 C41A 101.0(6) . . ?
C39 C38 C40 106.9(7) . . ?
C37 C38 C40 100.5(6) . . ?
C41 C38 C40 98.4(6) . . ?
N4 C42 C43 130.6(4) . . ?
N4 C42 C47 107.7(4) . . ?
C43 C42 C47 121.7(4) . . ?
C44 C43 C42 116.2(4) . . ?
C44 C43 H43 121.9 . . ?
C42 C43 H43 121.9 . . ?
C43 C44 C45 122.4(4) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C46 C45 C44 122.1(4) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C45 C46 C47 116.5(4) . . ?
C45 C46 H46 121.7 . . ?
C47 C46 H46 121.7 . . ?
N6 C47 C42 109.2(4) . . ?
N6 C47 C46 129.7(4) . . ?
C42 C47 C46 121.1(4) . . ?
O3 C48 O4 126.0(4) . . ?
O3 C48 C49 116.4(4) . . ?
O4 C48 C49 117.5(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O5 C50 O6 126.3(4) . . ?
O5 C50 C51 115.0(4) . . ?
O6 C50 C51 118.6(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C39A H39D 109.5 . . ?
C38 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38 C40A H40D 109.5 . . ?
C38 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C38 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C38 C41A H41D 109.5 . . ?
C38 C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C38 C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C52 O8 H8 109.5 . . ?
O8 C52 H52A 109.5 . . ?
O8 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O8 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_cui02
_database_code_depnum_ccdc_archive 'CCDC 1943725'
loop_
_audit_author_name
_audit_author_address
'Su Yu CHIA'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-07-28 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H84 N8 Ni2 O10'
_chemical_formula_weight         1134.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   13.3819(4)
_cell_length_b                   22.5315(7)
_cell_length_c                   19.0121(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.058(3)
_cell_angle_gamma                90.00
_cell_volume                     5710.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8935
_cell_measurement_theta_min      3.0550
_cell_measurement_theta_max      28.4800

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8691
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_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  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0690
_diffrn_reflns_number            47943
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         27.00
_reflns_number_total             12400
_reflns_number_gt                7275
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXS-97 (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)+(0.0461P)²+0.7811P] 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         12400
_refine_ls_number_parameters     694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.85461(4) 0.17219(2) 0.37153(3) 0.01775(13) Uani 1 1 d . . .
Ni2 Ni 0.63673(4) 0.16426(2) 0.39177(3) 0.01709(13) Uani 1 1 d . . .
O1 O 0.73240(19) 0.22435(11) 0.36285(14) 0.0193(6) Uani 1 1 d . . .
O2 O 0.76156(18) 0.11484(10) 0.42641(13) 0.0170(6) Uani 1 1 d . . .
O3 O 0.8000(2) 0.13079(11) 0.27886(14) 0.0222(6) Uani 1 1 d . . .
O4 O 0.6342(2) 0.12751(11) 0.29330(14) 0.0206(6) Uani 1 1 d . . .
O5 O 0.8927(2) 0.21277(12) 0.46864(14) 0.0252(7) Uani 1 1 d . . .
O6 O 1.0495(2) 0.24174(14) 0.45668(16) 0.0393(8) Uani 1 1 d . . .
O7 O 0.51161(19) 0.21574(11) 0.35293(15) 0.0251(7) Uani 1 1 d . . .
H7SA H 0.5022 0.2527 0.3755 0.030 Uiso 1 1 d R . .
N1 N 0.6365(2) 0.21451(13) 0.48627(17) 0.0200(7) Uani 1 1 d . . .
N2 N 0.6711(2) 0.27080(13) 0.49471(17) 0.0188(7) Uani 1 1 d . . .
N3 N 0.6709(3) 0.29289(14) 0.55969(17) 0.0246(8) Uani 1 1 d . . .
N4 N 0.5559(2) 0.09146(13) 0.41709(17) 0.0187(7) Uani 1 1 d . . .
N5 N 0.5870(2) 0.03626(13) 0.40226(16) 0.0174(7) Uani 1 1 d . . .
N6 N 0.5157(2) -0.00548(13) 0.40107(18) 0.0224(8) Uani 1 1 d . . .
N7 N 0.9306(2) 0.23423(13) 0.31371(16) 0.0187(7) Uani 1 1 d . . .
H7C H 0.9814 0.2510 0.3439 0.022 Uiso 1 1 d R . .
N8 N 0.9780(2) 0.11961(14) 0.38291(19) 0.0256(8) Uani 1 1 d . . .
H8C H 1.0271 0.1421 0.4084 0.031 Uiso 1 1 d R . .
C1 C 0.7490(3) 0.27951(16) 0.3825(2) 0.0184(9) Uani 1 1 d . . .
C2 C 0.7128(3) 0.30575(16) 0.4417(2) 0.0192(9) Uani 1 1 d . . .
C3 C 0.7266(3) 0.36634(16) 0.4558(2) 0.0214(9) Uani 1 1 d . . .
H3B H 0.6991 0.3831 0.4957 0.026 Uiso 1 1 calc R . .
C4 C 0.7791(3) 0.40243(17) 0.4134(2) 0.0222(9) Uani 1 1 d . . .
C5 C 0.8235(3) 0.37418(17) 0.3574(2) 0.0221(9) Uani 1 1 d . . .
H5A H 0.8635 0.3973 0.3288 0.026 Uiso 1 1 calc R . .
C6 C 0.8112(3) 0.31450(17) 0.3425(2) 0.0207(9) Uani 1 1 d . . .
C7 C 0.8621(3) 0.28360(16) 0.2853(2) 0.0220(9) Uani 1 1 d . . .
H7A H 0.9017 0.3129 0.2607 0.026 Uiso 1 1 calc R . .
H7B H 0.8104 0.2670 0.2503 0.026 Uiso 1 1 calc R . .
C8 C 0.9776(3) 0.20494(17) 0.2548(2) 0.0231(9) Uani 1 1 d . . .
H8A H 1.0079 0.2360 0.2266 0.028 Uiso 1 1 calc R . .
H8B H 0.9241 0.1854 0.2237 0.028 Uiso 1 1 calc R . .
C9 C 1.0584(3) 0.15865(18) 0.2767(2) 0.0257(10) Uani 1 1 d . . .
C10 C 1.0194(3) 0.10482(18) 0.3178(2) 0.0302(10) Uani 1 1 d . . .
H10A H 0.9673 0.0841 0.2867 0.036 Uiso 1 1 calc R . .
H10B H 1.0756 0.0767 0.3283 0.036 Uiso 1 1 calc R . .
C11 C 0.9598(3) 0.06784(16) 0.4285(2) 0.0196(9) Uani 1 1 d . . .
H11A H 0.9539 0.0822 0.4772 0.024 Uiso 1 1 calc R . .
H11B H 1.0188 0.0412 0.4300 0.024 Uiso 1 1 calc R . .
C12 C 0.8671(3) 0.03235(16) 0.4050(2) 0.0178(9) Uani 1 1 d . . .
C13 C 0.7703(3) 0.05796(16) 0.4078(2) 0.0180(9) Uani 1 1 d . . .
C14 C 0.6877(3) 0.01977(16) 0.3919(2) 0.0169(8) Uani 1 1 d . . .
C15 C 0.7011(3) -0.03865(17) 0.3688(2) 0.0233(9) Uani 1 1 d . . .
H15A H 0.6436 -0.0626 0.3569 0.028 Uiso 1 1 calc R . .
C16 C 0.7953(3) -0.06236(16) 0.3627(2) 0.0214(9) Uani 1 1 d . . .
C17 C 0.8775(3) -0.02537(16) 0.3831(2) 0.0207(9) Uani 1 1 d . . .
H17A H 0.9433 -0.0410 0.3817 0.025 Uiso 1 1 calc R . .
C18 C 0.6104(3) 0.19988(16) 0.5513(2) 0.0175(8) Uani 1 1 d . . .
C19 C 0.5714(3) 0.14698(17) 0.5780(2) 0.0223(9) Uani 1 1 d . . .
H19A H 0.5564 0.1136 0.5483 0.027 Uiso 1 1 calc R . .
C20 C 0.5560(3) 0.14570(18) 0.6476(2) 0.0242(10) Uani 1 1 d . . .
H20A H 0.5289 0.1107 0.6664 0.029 Uiso 1 1 calc R . .
C21 C 0.5789(3) 0.19452(18) 0.6936(2) 0.0284(10) Uani 1 1 d . . .
H21A H 0.5682 0.1911 0.7422 0.034 Uiso 1 1 calc R . .
C22 C 0.6160(3) 0.24629(18) 0.6689(2) 0.0289(10) Uani 1 1 d . . .
H22A H 0.6302 0.2794 0.6990 0.035 Uiso 1 1 calc R . .
C23 C 0.6322(3) 0.24830(16) 0.5967(2) 0.0209(9) Uani 1 1 d . . .
C24 C 0.7908(3) 0.46916(17) 0.4261(2) 0.0259(10) Uani 1 1 d . . .
C25 C 0.9031(3) 0.4853(2) 0.4249(3) 0.0439(14) Uani 1 1 d . . .
H25A H 0.9431 0.4617 0.4603 0.066 Uiso 1 1 calc R . .
H25B H 0.9126 0.5276 0.4355 0.066 Uiso 1 1 calc R . .
H25C H 0.9247 0.4768 0.3780 0.066 Uiso 1 1 calc R . .
C26 C 0.7613(4) 0.48774(19) 0.4985(2) 0.0420(13) Uani 1 1 d . . .
H26A H 0.8063 0.4688 0.5353 0.063 Uiso 1 1 calc R . .
H26B H 0.6920 0.4755 0.5036 0.063 Uiso 1 1 calc R . .
H26C H 0.7666 0.5310 0.5033 0.063 Uiso 1 1 calc R . .
C27 C 0.7366(3) 0.50653(17) 0.3659(2) 0.0292(11) Uani 1 1 d . . .
H27A H 0.7481 0.5487 0.3789 0.035 Uiso 1 1 calc R . .
H27B H 0.7728 0.4994 0.3235 0.035 Uiso 1 1 calc R . .
C28 C 0.6236(4) 0.5007(2) 0.3419(3) 0.0372(12) Uani 1 1 d . . .
C29 C 0.5975(4) 0.4424(2) 0.3036(3) 0.0481(14) Uani 1 1 d . . .
H29A H 0.5269 0.4430 0.2849 0.072 Uiso 1 1 calc R . .
H29B H 0.6088 0.4092 0.3366 0.072 Uiso 1 1 calc R . .
H29C H 0.6400 0.4376 0.2646 0.072 Uiso 1 1 calc R . .
C30 C 0.5545(4) 0.5060(3) 0.4022(3) 0.0595(16) Uani 1 1 d . . .
H30A H 0.4843 0.5068 0.3824 0.089 Uiso 1 1 calc R . .
H30B H 0.5699 0.5428 0.4285 0.089 Uiso 1 1 calc R . .
H30C H 0.5652 0.4720 0.4340 0.089 Uiso 1 1 calc R . .
C31 C 0.5998(5) 0.5514(2) 0.2896(3) 0.0683(19) Uani 1 1 d . . .
H31A H 0.5298 0.5483 0.2699 0.103 Uiso 1 1 calc R . .
H31B H 0.6442 0.5488 0.2514 0.103 Uiso 1 1 calc R . .
H31C H 0.6101 0.5895 0.3141 0.103 Uiso 1 1 calc R . .
C32 C 1.1503(3) 0.1869(2) 0.3149(3) 0.0390(12) Uani 1 1 d . . .
H32A H 1.1740 0.2192 0.2861 0.059 Uiso 1 1 calc R . .
H32B H 1.2033 0.1571 0.3231 0.059 Uiso 1 1 calc R . .
H32C H 1.1332 0.2029 0.3603 0.059 Uiso 1 1 calc R . .
C33 C 1.0888(4) 0.1311(2) 0.2073(3) 0.0407(12) Uani 1 1 d . . .
H33A H 1.1119 0.1625 0.1769 0.061 Uiso 1 1 calc R . .
H33B H 1.0309 0.1109 0.1830 0.061 Uiso 1 1 calc R . .
H33C H 1.1431 0.1024 0.2181 0.061 Uiso 1 1 calc R . .
C34 C 0.8114(3) -0.12594(17) 0.3370(2) 0.0254(10) Uani 1 1 d . . .
C35 C 0.7123(3) -0.16138(17) 0.3289(3) 0.0313(11) Uani 1 1 d . . .
H35A H 0.6839 -0.1634 0.3746 0.047 Uiso 1 1 calc R . .
H35B H 0.7255 -0.2016 0.3126 0.047 Uiso 1 1 calc R . .
H35C H 0.6647 -0.1416 0.2945 0.047 Uiso 1 1 calc R . .
C36 C 0.8808(3) -0.15924(18) 0.3933(2) 0.0312(11) Uani 1 1 d . . .
H36A H 0.8469 -0.1632 0.4367 0.047 Uiso 1 1 calc R . .
H36B H 0.9432 -0.1369 0.4032 0.047 Uiso 1 1 calc R . .
H36C H 0.8960 -0.1988 0.3756 0.047 Uiso 1 1 calc R . .
C37 C 0.8649(3) -0.12846(18) 0.2679(2) 0.0294(11) Uani 1 1 d . . .
H37A H 0.9366 -0.1198 0.2816 0.035 Uiso 1 1 calc R . .
H37B H 0.8617 -0.1704 0.2522 0.035 Uiso 1 1 calc R . .
C38 C 0.8353(3) -0.09057(19) 0.2015(2) 0.0311(11) Uani 1 1 d . . .
C39 C 0.8782(4) -0.02815(18) 0.2090(2) 0.0359(12) Uani 1 1 d . . .
H39A H 0.8640 -0.0067 0.1644 0.054 Uiso 1 1 calc R . .
H39B H 0.9509 -0.0304 0.2206 0.054 Uiso 1 1 calc R . .
H39C H 0.8474 -0.0072 0.2467 0.054 Uiso 1 1 calc R . .
C40 C 0.7212(3) -0.0857(2) 0.1828(3) 0.0406(12) Uani 1 1 d . . .
H40A H 0.7082 -0.0649 0.1376 0.061 Uiso 1 1 calc R . .
H40B H 0.6910 -0.0635 0.2198 0.061 Uiso 1 1 calc R . .
H40C H 0.6919 -0.1255 0.1789 0.061 Uiso 1 1 calc R . .
C41 C 0.8810(4) -0.1215(2) 0.1397(2) 0.0430(13) Uani 1 1 d . . .
H41A H 0.8688 -0.0973 0.0969 0.065 Uiso 1 1 calc R . .
H41B H 0.8498 -0.1606 0.1316 0.065 Uiso 1 1 calc R . .
H41C H 0.9534 -0.1264 0.1510 0.065 Uiso 1 1 calc R . .
C42 C 0.4575(3) 0.08481(17) 0.4272(2) 0.0187(9) Uani 1 1 d . . .
C43 C 0.3862(3) 0.12643(18) 0.4475(2) 0.0237(9) Uani 1 1 d . . .
H43A H 0.4025 0.1671 0.4548 0.028 Uiso 1 1 calc R . .
C44 C 0.2937(3) 0.10516(19) 0.4560(2) 0.0273(10) Uani 1 1 d . . .
H44A H 0.2442 0.1316 0.4705 0.033 Uiso 1 1 calc R . .
C45 C 0.2677(3) 0.04492(19) 0.4441(2) 0.0307(11) Uani 1 1 d . . .
H45A H 0.2010 0.0326 0.4498 0.037 Uiso 1 1 calc R . .
C46 C 0.3348(3) 0.00425(18) 0.4249(2) 0.0283(10) Uani 1 1 d . . .
H46A H 0.3167 -0.0362 0.4172 0.034 Uiso 1 1 calc R . .
C47 C 0.4325(3) 0.02472(17) 0.4168(2) 0.0221(9) Uani 1 1 d . . .
C48 C 0.7092(3) 0.11924(16) 0.2585(2) 0.0207(9) Uani 1 1 d . . .
C49 C 0.6890(3) 0.09275(18) 0.1855(2) 0.0286(10) Uani 1 1 d . . .
H49A H 0.6263 0.1090 0.1628 0.043 Uiso 1 1 calc R . .
H49B H 0.6832 0.0495 0.1893 0.043 Uiso 1 1 calc R . .
H49C H 0.7444 0.1025 0.1571 0.043 Uiso 1 1 calc R . .
C50 C 0.9692(3) 0.24553(17) 0.4850(2) 0.0236(10) Uani 1 1 d . . .
C51 C 0.9585(4) 0.2912(2) 0.5417(3) 0.0445(13) Uani 1 1 d . . .
H51A H 1.0247 0.3000 0.5657 0.067 Uiso 1 1 calc R . .
H51B H 0.9145 0.2758 0.5760 0.067 Uiso 1 1 calc R . .
H51C H 0.9295 0.3276 0.5203 0.067 Uiso 1 1 calc R . .
C52 C 0.4403(3) 0.1999(2) 0.2961(2) 0.0325(11) Uani 1 1 d . . .
H52A H 0.4082 0.2359 0.2757 0.049 Uiso 1 1 calc R . .
H52B H 0.3892 0.1740 0.3135 0.049 Uiso 1 1 calc R . .
H52C H 0.4743 0.1791 0.2598 0.049 Uiso 1 1 calc R . .
O1S O 0.8405(3) 0.40285(15) 0.07002(17) 0.0500(10) Uani 1 1 d . . .
H1SD H 0.8120 0.3860 0.0336 0.075 Uiso 1 1 d R . .
C1S C 0.8406(4) 0.3647(3) 0.1275(3) 0.0549(16) Uani 1 1 d . . .
H1SA H 0.8727 0.3843 0.1697 0.082 Uiso 1 1 calc R . .
H1SB H 0.8779 0.3285 0.1180 0.082 Uiso 1 1 calc R . .
H1SC H 0.7714 0.3543 0.1355 0.082 Uiso 1 1 calc R . .
O2S O 0.2399(2) 0.22788(14) -0.00363(17) 0.0442(9) Uani 1 1 d . . .
H2SD H 0.1814 0.2241 -0.0244 0.066 Uiso 1 1 d R . .
C2S C 0.2462(4) 0.1929(3) 0.0574(3) 0.0590(16) Uani 1 1 d . . .
H2SA H 0.2175 0.1537 0.0461 0.088 Uiso 1 1 calc R . .
H2SB H 0.2087 0.2120 0.0932 0.088 Uiso 1 1 calc R . .
H2SC H 0.3166 0.1886 0.0756 0.088 Uiso 1 1 calc R . .
O3S O 0.4087(3) 0.28661(14) 0.4328(2) 0.0571(11) Uani 1 1 d . . .
H3SD H 0.3454 0.2867 0.4342 0.086 Uiso 1 1 d R . .
C3S C 0.4464(4) 0.3419(2) 0.4574(3) 0.0482(14) Uani 1 1 d . . .
H3SA H 0.3926 0.3716 0.4527 0.072 Uiso 1 1 calc R . .
H3SB H 0.5010 0.3543 0.4296 0.072 Uiso 1 1 calc R . .
H3SC H 0.4718 0.3384 0.5072 0.072 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 O1 2.009(2) . ?
Ni1 N8 2.029(3) . ?
Ni1 O3 2.069(3) . ?
Ni1 O5 2.083(3) . ?
Ni1 N7 2.096(3) . ?
Ni1 O2 2.130(3) . ?
Ni1 Ni2 2.9797(7) . ?
Ni2 O1 1.974(3) . ?
Ni2 O4 2.045(3) . ?
Ni2 N4 2.045(3) . ?
Ni2 O2 2.066(2) . ?
Ni2 O7 2.116(3) . ?
Ni2 N1 2.124(3) . ?
O1 C1 1.311(4) . ?
O2 C13 1.338(4) . ?
O3 C48 1.270(4) . ?
O4 C48 1.263(5) . ?
O5 C50 1.277(5) . ?
O6 C50 1.248(5) . ?
O7 C52 1.423(5) . ?
O7 H7SA 0.9504 . ?
N1 N2 1.355(4) . ?
N1 C18 1.355(5) . ?
N2 N3 1.332(4) . ?
N2 C2 1.430(5) . ?
N3 C23 1.355(5) . ?
N4 N5 1.349(4) . ?
N4 C42 1.355(5) . ?
N5 N6 1.338(4) . ?
N5 C14 1.428(5) . ?
N6 C47 1.361(5) . ?
N7 C8 1.487(5) . ?
N7 C7 1.510(5) . ?
N7 H7C 0.9300 . ?
N8 C10 1.440(5) . ?
N8 C11 1.487(5) . ?
N8 H8C 0.9298 . ?
C1 C2 1.396(5) . ?
C1 C6 1.415(5) . ?
C2 C3 1.401(5) . ?
C3 C4 1.380(5) . ?
C3 H3B 0.9500 . ?
C4 C5 1.416(6) . ?
C4 C24 1.528(5) . ?
C5 C6 1.381(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.504(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.533(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C32 1.513(6) . ?
C9 C33 1.545(6) . ?
C9 C10 1.557(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.510(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.376(5) . ?
C12 C13 1.423(5) . ?
C13 C14 1.412(5) . ?
C14 C15 1.404(5) . ?
C15 C16 1.384(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.408(5) . ?
C16 C34 1.535(5) . ?
C17 H17A 0.9500 . ?
C18 C23 1.406(5) . ?
C18 C19 1.413(5) . ?
C19 C20 1.359(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.422(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.367(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.409(6) . ?
C22 H22A 0.9500 . ?
C24 C26 1.524(6) . ?
C24 C25 1.549(6) . ?
C24 C27 1.549(5) . ?
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 1.546(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.527(6) . ?
C28 C31 1.529(6) . ?
C28 C30 1.539(7) . ?
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 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.544(5) . ?
C34 C36 1.548(5) . ?
C34 C37 1.551(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.546(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.521(6) . ?
C38 C40 1.540(6) . ?
C38 C41 1.540(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.404(5) . ?
C42 C43 1.416(5) . ?
C43 C44 1.350(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.414(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.356(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.408(6) . ?
C46 H46A 0.9500 . ?
C48 C49 1.514(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.507(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O1S C1S 1.391(5) . ?
O1S H1SD 0.8500 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O2S C2S 1.398(5) . ?
O2S H2SD 0.8499 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O3S C3S 1.410(5) . ?
O3S H3SD 0.8500 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 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
O1 Ni1 N8 178.59(13) . . ?
O1 Ni1 O3 88.29(10) . . ?
N8 Ni1 O3 92.90(13) . . ?
O1 Ni1 O5 87.13(11) . . ?
N8 Ni1 O5 91.62(13) . . ?
O3 Ni1 O5 173.29(11) . . ?
O1 Ni1 N7 89.75(11) . . ?
N8 Ni1 N7 91.01(13) . . ?
O3 Ni1 N7 90.30(12) . . ?
O5 Ni1 N7 94.58(12) . . ?
O1 Ni1 O2 83.58(10) . . ?
N8 Ni1 O2 95.69(11) . . ?
O3 Ni1 O2 88.05(10) . . ?
O5 Ni1 O2 86.57(10) . . ?
N7 Ni1 O2 173.17(11) . . ?
O1 Ni1 Ni2 41.14(7) . . ?
N8 Ni1 Ni2 138.41(9) . . ?
O3 Ni1 Ni2 78.87(8) . . ?
O5 Ni1 Ni2 94.46(8) . . ?
N7 Ni1 Ni2 129.27(9) . . ?
O2 Ni1 Ni2 43.90(7) . . ?
O1 Ni2 O4 88.95(11) . . ?
O1 Ni2 N4 169.96(12) . . ?
O4 Ni2 N4 85.66(12) . . ?
O1 Ni2 O2 86.13(10) . . ?
O4 Ni2 O2 91.23(10) . . ?
N4 Ni2 O2 85.53(11) . . ?
O1 Ni2 O7 92.26(10) . . ?
O4 Ni2 O7 87.34(10) . . ?
N4 Ni2 O7 95.93(11) . . ?
O2 Ni2 O7 177.87(11) . . ?
O1 Ni2 N1 85.38(11) . . ?
O4 Ni2 N1 171.61(11) . . ?
N4 Ni2 N1 100.85(12) . . ?
O2 Ni2 N1 94.54(11) . . ?
O7 Ni2 N1 86.72(11) . . ?
O1 Ni2 Ni1 42.02(7) . . ?
O4 Ni2 Ni1 81.00(8) . . ?
N4 Ni2 Ni1 128.47(9) . . ?
O2 Ni2 Ni1 45.63(7) . . ?
O7 Ni2 Ni1 132.48(8) . . ?
N1 Ni2 Ni1 98.73(9) . . ?
C1 O1 Ni2 132.0(2) . . ?
C1 O1 Ni1 114.5(2) . . ?
Ni2 O1 Ni1 96.84(11) . . ?
C13 O2 Ni2 121.3(2) . . ?
C13 O2 Ni1 112.5(2) . . ?
Ni2 O2 Ni1 90.46(10) . . ?
C48 O3 Ni1 127.5(3) . . ?
C48 O4 Ni2 126.1(2) . . ?
C50 O5 Ni1 126.7(3) . . ?
C52 O7 Ni2 125.8(2) . . ?
C52 O7 H7SA 117.1 . . ?
Ni2 O7 H7SA 117.1 . . ?
N2 N1 C18 103.4(3) . . ?
N2 N1 Ni2 125.0(2) . . ?
C18 N1 Ni2 131.5(3) . . ?
N3 N2 N1 115.5(3) . . ?
N3 N2 C2 118.7(3) . . ?
N1 N2 C2 125.6(3) . . ?
N2 N3 C23 103.7(3) . . ?
N5 N4 C42 104.4(3) . . ?
N5 N4 Ni2 120.7(2) . . ?
C42 N4 Ni2 131.5(3) . . ?
N6 N5 N4 114.8(3) . . ?
N6 N5 C14 119.6(3) . . ?
N4 N5 C14 125.5(3) . . ?
N5 N6 C47 103.9(3) . . ?
C8 N7 C7 110.0(3) . . ?
C8 N7 Ni1 110.9(2) . . ?
C7 N7 Ni1 111.8(2) . . ?
C8 N7 H7C 108.0 . . ?
C7 N7 H7C 108.0 . . ?
Ni1 N7 H7C 108.0 . . ?
C10 N8 C11 114.6(3) . . ?
C10 N8 Ni1 114.5(3) . . ?
C11 N8 Ni1 110.3(2) . . ?
C10 N8 H8C 105.5 . . ?
C11 N8 H8C 105.5 . . ?
Ni1 N8 H8C 105.5 . . ?
O1 C1 C2 124.7(4) . . ?
O1 C1 C6 117.9(4) . . ?
C2 C1 C6 117.3(3) . . ?
C1 C2 C3 121.2(4) . . ?
C1 C2 N2 121.3(3) . . ?
C3 C2 N2 117.1(3) . . ?
C4 C3 C2 121.9(4) . . ?
C4 C3 H3B 119.1 . . ?
C2 C3 H3B 119.1 . . ?
C3 C4 C5 116.3(4) . . ?
C3 C4 C24 122.5(4) . . ?
C5 C4 C24 121.1(4) . . ?
C6 C5 C4 122.8(4) . . ?
C6 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 C7 123.1(4) . . ?
C1 C6 C7 117.1(3) . . ?
C6 C7 N7 112.4(3) . . ?
C6 C7 H7A 109.1 . . ?
N7 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
N7 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N7 C8 C9 115.7(3) . . ?
N7 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
N7 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C32 C9 C8 111.6(3) . . ?
C32 C9 C33 108.4(4) . . ?
C8 C9 C33 106.0(3) . . ?
C32 C9 C10 112.4(4) . . ?
C8 C9 C10 114.0(3) . . ?
C33 C9 C10 103.9(3) . . ?
N8 C10 C9 115.0(3) . . ?
N8 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
N8 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N8 C11 C12 114.5(3) . . ?
N8 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N8 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C17 C12 C13 120.8(3) . . ?
C17 C12 C11 119.1(3) . . ?
C13 C12 C11 120.0(3) . . ?
O2 C13 C14 123.7(3) . . ?
O2 C13 C12 120.0(3) . . ?
C14 C13 C12 116.3(3) . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 N5 115.8(3) . . ?
C13 C14 N5 122.9(3) . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 116.4(3) . . ?
C15 C16 C34 122.8(4) . . ?
C17 C16 C34 120.8(4) . . ?
C12 C17 C16 123.0(4) . . ?
C12 C17 H17A 118.5 . . ?
C16 C17 H17A 118.5 . . ?
N1 C18 C23 108.4(3) . . ?
N1 C18 C19 131.7(4) . . ?
C23 C18 C19 119.9(4) . . ?
C20 C19 C18 117.4(4) . . ?
C20 C19 H19A 121.3 . . ?
C18 C19 H19A 121.3 . . ?
C19 C20 C21 122.7(4) . . ?
C19 C20 H20A 118.6 . . ?
C21 C20 H20A 118.6 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 117.0(4) . . ?
C21 C22 H22A 121.5 . . ?
C23 C22 H22A 121.5 . . ?
N3 C23 C18 108.9(3) . . ?
N3 C23 C22 128.9(4) . . ?
C18 C23 C22 122.1(4) . . ?
C26 C24 C4 112.4(3) . . ?
C26 C24 C25 106.2(4) . . ?
C4 C24 C25 108.3(3) . . ?
C26 C24 C27 112.1(4) . . ?
C4 C24 C27 112.5(3) . . ?
C25 C24 C27 104.6(3) . . ?
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 . . ?
C28 C27 C24 123.6(4) . . ?
C28 C27 H27A 106.4 . . ?
C24 C27 H27A 106.4 . . ?
C28 C27 H27B 106.4 . . ?
C24 C27 H27B 106.4 . . ?
H27A C27 H27B 106.5 . . ?
C29 C28 C31 107.8(4) . . ?
C29 C28 C30 107.2(4) . . ?
C31 C28 C30 108.7(4) . . ?
C29 C28 C27 113.0(4) . . ?
C31 C28 C27 105.7(4) . . ?
C30 C28 C27 114.2(4) . . ?
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 . . ?
C9 C32 H32A 109.5 . . ?
C9 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C9 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C33 H33A 109.5 . . ?
C9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C34 C35 111.7(3) . . ?
C16 C34 C36 108.9(3) . . ?
C35 C34 C36 106.0(3) . . ?
C16 C34 C37 113.1(3) . . ?
C35 C34 C37 110.7(4) . . ?
C36 C34 C37 105.9(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C34 124.5(4) . . ?
C38 C37 H37A 106.2 . . ?
C34 C37 H37A 106.2 . . ?
C38 C37 H37B 106.2 . . ?
C34 C37 H37B 106.2 . . ?
H37A C37 H37B 106.4 . . ?
C39 C38 C40 108.3(4) . . ?
C39 C38 C41 108.5(4) . . ?
C40 C38 C41 107.9(4) . . ?
C39 C38 C37 111.5(4) . . ?
C40 C38 C37 114.0(4) . . ?
C41 C38 C37 106.4(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 C47 108.0(3) . . ?
N4 C42 C43 130.7(4) . . ?
C47 C42 C43 121.2(4) . . ?
C44 C43 C42 116.4(4) . . ?
C44 C43 H43A 121.8 . . ?
C42 C43 H43A 121.8 . . ?
C43 C44 C45 122.5(4) . . ?
C43 C44 H44A 118.8 . . ?
C45 C44 H44A 118.8 . . ?
C46 C45 C44 122.1(4) . . ?
C46 C45 H45A 118.9 . . ?
C44 C45 H45A 118.9 . . ?
C45 C46 C47 116.9(4) . . ?
C45 C46 H46A 121.6 . . ?
C47 C46 H46A 121.6 . . ?
N6 C47 C42 108.9(3) . . ?
N6 C47 C46 130.3(4) . . ?
C42 C47 C46 120.9(4) . . ?
O4 C48 O3 126.5(4) . . ?
O4 C48 C49 116.9(3) . . ?
O3 C48 C49 116.7(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O6 C50 O5 123.9(4) . . ?
O6 C50 C51 119.7(4) . . ?
O5 C50 C51 116.4(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O7 C52 H52A 109.5 . . ?
O7 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O7 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C1S O1S H1SD 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S O2S H2SD 108.3 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C3S O3S H3SD 108.4 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 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
N8 Ni1 Ni2 O1 177.97(19) . . . . ?
O3 Ni1 Ni2 O1 -100.31(13) . . . . ?
O5 Ni1 Ni2 O1 80.47(13) . . . . ?
N7 Ni1 Ni2 O1 -19.17(16) . . . . ?
O2 Ni1 Ni2 O1 160.81(15) . . . . ?
O1 Ni1 Ni2 O4 98.51(13) . . . . ?
N8 Ni1 Ni2 O4 -83.52(17) . . . . ?
O3 Ni1 Ni2 O4 -1.80(10) . . . . ?
O5 Ni1 Ni2 O4 178.98(10) . . . . ?
N7 Ni1 Ni2 O4 79.34(13) . . . . ?
O2 Ni1 Ni2 O4 -100.68(12) . . . . ?
O1 Ni1 Ni2 N4 175.58(16) . . . . ?
N8 Ni1 Ni2 N4 -6.4(2) . . . . ?
O3 Ni1 Ni2 N4 75.27(14) . . . . ?
O5 Ni1 Ni2 N4 -103.95(14) . . . . ?
N7 Ni1 Ni2 N4 156.41(16) . . . . ?
O2 Ni1 Ni2 N4 -23.61(15) . . . . ?
O1 Ni1 Ni2 O2 -160.81(15) . . . . ?
N8 Ni1 Ni2 O2 17.16(18) . . . . ?
O3 Ni1 Ni2 O2 98.88(12) . . . . ?
O5 Ni1 Ni2 O2 -80.35(12) . . . . ?
N7 Ni1 Ni2 O2 -179.98(15) . . . . ?
O1 Ni1 Ni2 O7 20.56(15) . . . . ?
N8 Ni1 Ni2 O7 -161.47(19) . . . . ?
O3 Ni1 Ni2 O7 -79.75(13) . . . . ?
O5 Ni1 Ni2 O7 101.03(13) . . . . ?
N7 Ni1 Ni2 O7 1.39(16) . . . . ?
O2 Ni1 Ni2 O7 -178.63(14) . . . . ?
O1 Ni1 Ni2 N1 -73.01(14) . . . . ?
N8 Ni1 Ni2 N1 104.97(18) . . . . ?
O3 Ni1 Ni2 N1 -173.31(11) . . . . ?
O5 Ni1 Ni2 N1 7.46(11) . . . . ?
N7 Ni1 Ni2 N1 -92.17(14) . . . . ?
O2 Ni1 Ni2 N1 87.81(13) . . . . ?
O4 Ni2 O1 C1 150.2(3) . . . . ?
N4 Ni2 O1 C1 -152.3(6) . . . . ?
O2 Ni2 O1 C1 -118.5(3) . . . . ?
O7 Ni2 O1 C1 62.9(3) . . . . ?
N1 Ni2 O1 C1 -23.6(3) . . . . ?
Ni1 Ni2 O1 C1 -132.1(4) . . . . ?
O4 Ni2 O1 Ni1 -77.68(11) . . . . ?
N4 Ni2 O1 Ni1 -20.3(7) . . . . ?
O2 Ni2 O1 Ni1 13.62(11) . . . . ?
O7 Ni2 O1 Ni1 -164.98(11) . . . . ?
N1 Ni2 O1 Ni1 108.50(12) . . . . ?
N8 Ni1 O1 C1 70(5) . . . . ?
O3 Ni1 O1 C1 -142.4(3) . . . . ?
O5 Ni1 O1 C1 42.5(3) . . . . ?
N7 Ni1 O1 C1 -52.1(3) . . . . ?
O2 Ni1 O1 C1 129.4(3) . . . . ?
Ni2 Ni1 O1 C1 142.7(3) . . . . ?
N8 Ni1 O1 Ni2 -72(5) . . . . ?
O3 Ni1 O1 Ni2 74.97(11) . . . . ?
O5 Ni1 O1 Ni2 -100.12(11) . . . . ?
N7 Ni1 O1 Ni2 165.27(12) . . . . ?
O2 Ni1 O1 Ni2 -13.26(10) . . . . ?
O1 Ni2 O2 C13 -129.6(3) . . . . ?
O4 Ni2 O2 C13 -40.8(3) . . . . ?
N4 Ni2 O2 C13 44.8(3) . . . . ?
O7 Ni2 O2 C13 -89(3) . . . . ?
N1 Ni2 O2 C13 145.3(3) . . . . ?
Ni1 Ni2 O2 C13 -116.9(3) . . . . ?
O1 Ni2 O2 Ni1 -12.74(10) . . . . ?
O4 Ni2 O2 Ni1 76.12(10) . . . . ?
N4 Ni2 O2 Ni1 161.67(12) . . . . ?
O7 Ni2 O2 Ni1 28(3) . . . . ?
N1 Ni2 O2 Ni1 -97.78(11) . . . . ?
O1 Ni1 O2 C13 137.0(2) . . . . ?
N8 Ni1 O2 C13 -44.2(3) . . . . ?
O3 Ni1 O2 C13 48.5(2) . . . . ?
O5 Ni1 O2 C13 -135.5(2) . . . . ?
N7 Ni1 O2 C13 124.5(9) . . . . ?
Ni2 Ni1 O2 C13 124.4(3) . . . . ?
O1 Ni1 O2 Ni2 12.57(10) . . . . ?
N8 Ni1 O2 Ni2 -168.65(12) . . . . ?
O3 Ni1 O2 Ni2 -75.93(10) . . . . ?
O5 Ni1 O2 Ni2 100.06(10) . . . . ?
N7 Ni1 O2 Ni2 0.1(10) . . . . ?
O1 Ni1 O3 C48 -36.5(3) . . . . ?
N8 Ni1 O3 C48 142.7(3) . . . . ?
O5 Ni1 O3 C48 10.5(11) . . . . ?
N7 Ni1 O3 C48 -126.3(3) . . . . ?
O2 Ni1 O3 C48 47.1(3) . . . . ?
Ni2 Ni1 O3 C48 3.8(3) . . . . ?
O1 Ni2 O4 C48 42.2(3) . . . . ?
N4 Ni2 O4 C48 -129.3(3) . . . . ?
O2 Ni2 O4 C48 -43.9(3) . . . . ?
O7 Ni2 O4 C48 134.6(3) . . . . ?
N1 Ni2 O4 C48 89.6(8) . . . . ?
Ni1 Ni2 O4 C48 0.8(3) . . . . ?
O1 Ni1 O5 C50 -115.2(3) . . . . ?
N8 Ni1 O5 C50 65.5(3) . . . . ?
O3 Ni1 O5 C50 -162.2(8) . . . . ?
N7 Ni1 O5 C50 -25.6(3) . . . . ?
O2 Ni1 O5 C50 161.1(3) . . . . ?
Ni2 Ni1 O5 C50 -155.7(3) . . . . ?
O1 Ni2 O7 C52 115.2(3) . . . . ?
O4 Ni2 O7 C52 26.4(3) . . . . ?
N4 Ni2 O7 C52 -59.0(3) . . . . ?
O2 Ni2 O7 C52 74(3) . . . . ?
N1 Ni2 O7 C52 -159.6(3) . . . . ?
Ni1 Ni2 O7 C52 101.6(3) . . . . ?
O1 Ni2 N1 N2 15.8(3) . . . . ?
O4 Ni2 N1 N2 -31.7(10) . . . . ?
N4 Ni2 N1 N2 -172.2(3) . . . . ?
O2 Ni2 N1 N2 101.5(3) . . . . ?
O7 Ni2 N1 N2 -76.7(3) . . . . ?
Ni1 Ni2 N1 N2 55.8(3) . . . . ?
O1 Ni2 N1 C18 -159.6(4) . . . . ?
O4 Ni2 N1 C18 152.9(7) . . . . ?
N4 Ni2 N1 C18 12.5(4) . . . . ?
O2 Ni2 N1 C18 -73.8(3) . . . . ?
O7 Ni2 N1 C18 107.9(3) . . . . ?
Ni1 Ni2 N1 C18 -119.6(3) . . . . ?
C18 N1 N2 N3 1.1(4) . . . . ?
Ni2 N1 N2 N3 -175.3(2) . . . . ?
C18 N1 N2 C2 176.8(3) . . . . ?
Ni2 N1 N2 C2 0.3(5) . . . . ?
N1 N2 N3 C23 -0.8(4) . . . . ?
C2 N2 N3 C23 -176.8(3) . . . . ?
O1 Ni2 N4 N5 -7.2(8) . . . . ?
O4 Ni2 N4 N5 50.5(3) . . . . ?
O2 Ni2 N4 N5 -41.1(3) . . . . ?
O7 Ni2 N4 N5 137.3(3) . . . . ?
N1 Ni2 N4 N5 -134.9(3) . . . . ?
Ni1 Ni2 N4 N5 -24.4(3) . . . . ?
O1 Ni2 N4 C42 -162.9(6) . . . . ?
O4 Ni2 N4 C42 -105.3(3) . . . . ?
O2 Ni2 N4 C42 163.2(3) . . . . ?
O7 Ni2 N4 C42 -18.4(4) . . . . ?
N1 Ni2 N4 C42 69.4(4) . . . . ?
Ni1 Ni2 N4 C42 179.8(3) . . . . ?
C42 N4 N5 N6 0.8(4) . . . . ?
Ni2 N4 N5 N6 -160.6(2) . . . . ?
C42 N4 N5 C14 -175.8(3) . . . . ?
Ni2 N4 N5 C14 22.7(5) . . . . ?
N4 N5 N6 C47 -0.5(4) . . . . ?
C14 N5 N6 C47 176.3(3) . . . . ?
O1 Ni1 N7 C8 -129.6(2) . . . . ?
N8 Ni1 N7 C8 51.6(3) . . . . ?
O3 Ni1 N7 C8 -41.3(2) . . . . ?
O5 Ni1 N7 C8 143.3(2) . . . . ?
O2 Ni1 N7 C8 -117.2(9) . . . . ?
Ni2 Ni1 N7 C8 -117.1(2) . . . . ?
O1 Ni1 N7 C7 -6.4(2) . . . . ?
N8 Ni1 N7 C7 174.8(3) . . . . ?
O3 Ni1 N7 C7 81.8(2) . . . . ?
O5 Ni1 N7 C7 -93.5(2) . . . . ?
O2 Ni1 N7 C7 5.9(11) . . . . ?
Ni2 Ni1 N7 C7 6.0(3) . . . . ?
O1 Ni1 N8 C10 -176(100) . . . . ?
O3 Ni1 N8 C10 37.2(3) . . . . ?
O5 Ni1 N8 C10 -147.8(3) . . . . ?
N7 Ni1 N8 C10 -53.2(3) . . . . ?
O2 Ni1 N8 C10 125.5(3) . . . . ?
Ni2 Ni1 N8 C10 113.6(3) . . . . ?
O1 Ni1 N8 C11 53(5) . . . . ?
O3 Ni1 N8 C11 -93.8(3) . . . . ?
O5 Ni1 N8 C11 81.3(3) . . . . ?
N7 Ni1 N8 C11 175.9(3) . . . . ?
O2 Ni1 N8 C11 -5.5(3) . . . . ?
Ni2 Ni1 N8 C11 -17.3(3) . . . . ?
Ni2 O1 C1 C2 13.7(6) . . . . ?
Ni1 O1 C1 C2 -112.2(4) . . . . ?
Ni2 O1 C1 C6 -168.9(2) . . . . ?
Ni1 O1 C1 C6 65.2(4) . . . . ?
O1 C1 C2 C3 -174.5(4) . . . . ?
C6 C1 C2 C3 8.1(6) . . . . ?
O1 C1 C2 N2 13.1(6) . . . . ?
C6 C1 C2 N2 -164.3(3) . . . . ?
N3 N2 C2 C1 156.3(4) . . . . ?
N1 N2 C2 C1 -19.2(6) . . . . ?
N3 N2 C2 C3 -16.4(5) . . . . ?
N1 N2 C2 C3 168.1(3) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
N2 C2 C3 C4 170.6(4) . . . . ?
C2 C3 C4 C5 -3.8(6) . . . . ?
C2 C3 C4 C24 177.1(4) . . . . ?
C3 C4 C5 C6 3.6(6) . . . . ?
C24 C4 C5 C6 -177.3(4) . . . . ?
C4 C5 C6 C1 2.4(6) . . . . ?
C4 C5 C6 C7 -177.0(4) . . . . ?
O1 C1 C6 C5 174.3(3) . . . . ?
C2 C1 C6 C5 -8.2(6) . . . . ?
O1 C1 C6 C7 -6.3(5) . . . . ?
C2 C1 C6 C7 171.3(3) . . . . ?
C5 C6 C7 N7 119.2(4) . . . . ?
C1 C6 C7 N7 -60.2(5) . . . . ?
C8 N7 C7 C6 179.3(3) . . . . ?
Ni1 N7 C7 C6 55.7(4) . . . . ?
C7 N7 C8 C9 173.2(3) . . . . ?
Ni1 N7 C8 C9 -62.6(4) . . . . ?
N7 C8 C9 C32 -67.0(5) . . . . ?
N7 C8 C9 C33 175.3(3) . . . . ?
N7 C8 C9 C10 61.7(5) . . . . ?
C11 N8 C10 C9 -168.5(3) . . . . ?
Ni1 N8 C10 C9 62.7(4) . . . . ?
C32 C9 C10 N8 68.0(5) . . . . ?
C8 C9 C10 N8 -60.2(5) . . . . ?
C33 C9 C10 N8 -175.0(4) . . . . ?
C10 N8 C11 C12 -77.3(4) . . . . ?
Ni1 N8 C11 C12 53.6(4) . . . . ?
N8 C11 C12 C17 115.1(4) . . . . ?
N8 C11 C12 C13 -67.1(5) . . . . ?
Ni2 O2 C13 C14 -28.8(5) . . . . ?
Ni1 O2 C13 C14 -133.9(3) . . . . ?
Ni2 O2 C13 C12 153.0(3) . . . . ?
Ni1 O2 C13 C12 47.9(4) . . . . ?
C17 C12 C13 O2 -177.3(3) . . . . ?
C11 C12 C13 O2 4.8(5) . . . . ?
C17 C12 C13 C14 4.4(5) . . . . ?
C11 C12 C13 C14 -173.5(3) . . . . ?
O2 C13 C14 C15 176.4(3) . . . . ?
C12 C13 C14 C15 -5.4(6) . . . . ?
O2 C13 C14 N5 -7.6(6) . . . . ?
C12 C13 C14 N5 170.7(3) . . . . ?
N6 N5 C14 C15 10.8(5) . . . . ?
N4 N5 C14 C15 -172.7(3) . . . . ?
N6 N5 C14 C13 -165.5(3) . . . . ?
N4 N5 C14 C13 11.0(6) . . . . ?
C13 C14 C15 C16 2.3(6) . . . . ?
N5 C14 C15 C16 -174.0(4) . . . . ?
C14 C15 C16 C17 1.9(6) . . . . ?
C14 C15 C16 C34 -179.5(4) . . . . ?
C13 C12 C17 C16 -0.2(6) . . . . ?
C11 C12 C17 C16 177.6(4) . . . . ?
C15 C16 C17 C12 -3.0(6) . . . . ?
C34 C16 C17 C12 178.5(4) . . . . ?
N2 N1 C18 C23 -1.0(4) . . . . ?
Ni2 N1 C18 C23 175.1(3) . . . . ?
N2 N1 C18 C19 -178.5(4) . . . . ?
Ni2 N1 C18 C19 -2.4(6) . . . . ?
N1 C18 C19 C20 177.7(4) . . . . ?
C23 C18 C19 C20 0.4(6) . . . . ?
C18 C19 C20 C21 -0.9(6) . . . . ?
C19 C20 C21 C22 1.4(7) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
N2 N3 C23 C18 0.1(4) . . . . ?
N2 N3 C23 C22 178.8(4) . . . . ?
N1 C18 C23 N3 0.5(5) . . . . ?
C19 C18 C23 N3 178.4(3) . . . . ?
N1 C18 C23 C22 -178.2(4) . . . . ?
C19 C18 C23 C22 -0.3(6) . . . . ?
C21 C22 C23 N3 -177.7(4) . . . . ?
C21 C22 C23 C18 0.8(6) . . . . ?
C3 C4 C24 C26 13.8(6) . . . . ?
C5 C4 C24 C26 -165.2(4) . . . . ?
C3 C4 C24 C25 130.8(4) . . . . ?
C5 C4 C24 C25 -48.2(5) . . . . ?
C3 C4 C24 C27 -114.0(4) . . . . ?
C5 C4 C24 C27 66.9(5) . . . . ?
C26 C24 C27 C28 -71.6(5) . . . . ?
C4 C24 C27 C28 56.4(6) . . . . ?
C25 C24 C27 C28 173.8(4) . . . . ?
C24 C27 C28 C29 -70.3(6) . . . . ?
C24 C27 C28 C31 172.0(4) . . . . ?
C24 C27 C28 C30 52.5(6) . . . . ?
C15 C16 C34 C35 -7.6(6) . . . . ?
C17 C16 C34 C35 170.9(4) . . . . ?
C15 C16 C34 C36 -124.4(4) . . . . ?
C17 C16 C34 C36 54.1(5) . . . . ?
C15 C16 C34 C37 118.1(4) . . . . ?
C17 C16 C34 C37 -63.4(5) . . . . ?
C16 C34 C37 C38 -47.7(5) . . . . ?
C35 C34 C37 C38 78.6(5) . . . . ?
C36 C34 C37 C38 -166.9(4) . . . . ?
C34 C37 C38 C39 80.9(5) . . . . ?
C34 C37 C38 C40 -42.1(6) . . . . ?
C34 C37 C38 C41 -161.0(4) . . . . ?
N5 N4 C42 C47 -0.8(4) . . . . ?
Ni2 N4 C42 C47 157.8(3) . . . . ?
N5 N4 C42 C43 176.5(4) . . . . ?
Ni2 N4 C42 C43 -24.9(6) . . . . ?
N4 C42 C43 C44 -177.2(4) . . . . ?
C47 C42 C43 C44 -0.2(6) . . . . ?
C42 C43 C44 C45 -1.2(6) . . . . ?
C43 C44 C45 C46 1.5(7) . . . . ?
C44 C45 C46 C47 -0.3(6) . . . . ?
N5 N6 C47 C42 0.0(4) . . . . ?
N5 N6 C47 C46 -178.3(4) . . . . ?
N4 C42 C47 N6 0.5(4) . . . . ?
C43 C42 C47 N6 -177.1(3) . . . . ?
N4 C42 C47 C46 179.0(4) . . . . ?
C43 C42 C47 C46 1.4(6) . . . . ?
C45 C46 C47 N6 177.0(4) . . . . ?
C45 C46 C47 C42 -1.1(6) . . . . ?
Ni2 O4 C48 O3 1.9(5) . . . . ?
Ni2 O4 C48 C49 -178.3(2) . . . . ?
Ni1 O3 C48 O4 -4.8(6) . . . . ?
Ni1 O3 C48 C49 175.4(2) . . . . ?
Ni1 O5 C50 O6 -27.0(5) . . . . ?
Ni1 O5 C50 C51 152.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.098
