# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2031275'
loop_
_audit_author_name
_audit_author_address
Jian-Yong
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2020-11-30 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            'C47 H38.50 N12.50 Ni2 O10.50'
_chemical_formula_weight         1063.82

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5508(6)
_cell_length_b                   13.8259(4)
_cell_length_c                   20.8220(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.7240(10)
_cell_angle_gamma                90
_cell_volume                     5046.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9743
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.816
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118241
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.323
_diffrn_reflns_theta_max         26.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9923
_reflns_number_gt                7805
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0998P)²+12.1754P] 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         9923
_refine_ls_number_parameters     693
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1929
_refine_ls_wR_factor_gt          0.1825
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.34616(3) 0.75869(3) 0.21911(2) 0.02485(15) Uani 1 1 d . . . . .
Ni2 Ni 0.47304(3) 0.74925(3) 0.09119(2) 0.02396(15) Uani 1 1 d . . . . .
O1 O 0.33269(16) 0.87675(18) 0.16535(12) 0.0320(6) Uani 1 1 d . . . . .
N7 N 0.3947(2) 0.6799(2) 0.02830(15) 0.0330(7) Uani 1 1 d . . . . .
O2 O 0.40978(15) 0.87530(17) 0.08265(12) 0.0295(6) Uani 1 1 d . . . . .
C10 C 0.2249(3) 0.7252(3) 0.1113(2) 0.0470(11) Uani 1 1 d . . . . .
H10A H 0.2275 0.7922 0.1081 0.056 Uiso 1 1 calc R U . . .
N1 N 0.26513(19) 0.6821(2) 0.15943(15) 0.0336(7) Uani 1 1 d . . . . .
N10 N 0.2240(2) 0.5795(3) -0.16093(17) 0.0433(9) Uani 1 1 d . . . . .
N5 N 0.0539(2) 0.4195(3) -0.07064(17) 0.0398(8) Uani 1 1 d . . . . .
N4 N 0.0956(2) 0.5701(3) -0.02719(16) 0.0400(8) Uani 1 1 d . . . . .
N6 N 0.1316(2) 0.4234(3) 0.02530(17) 0.0396(8) Uani 1 1 d . . . . .
N12 N 0.2562(2) 0.4315(3) -0.10827(18) 0.0433(9) Uani 1 1 d . . . . .
C12 C 0.1762(2) 0.5763(3) 0.07008(19) 0.0365(9) Uani 1 1 d . . . . .
N11 N 0.1813(2) 0.4305(3) -0.20583(18) 0.0458(9) Uani 1 1 d . . . . .
C13 C 0.2163(2) 0.5302(3) 0.1203(2) 0.0385(9) Uani 1 1 d . . . . .
H13A H 0.2140 0.4634 0.1249 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3046(3) 0.5818(3) -0.0638(2) 0.0383(9) Uani 1 1 d . . . . .
C31 C 0.3350(2) 0.5347(3) -0.0100(2) 0.0376(9) Uani 1 1 d . . . . .
H31A H 0.3261 0.4691 -0.0040 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3633(3) 0.7259(3) -0.0229(2) 0.0473(12) Uani 1 1 d . . . . .
H28A H 0.3724 0.7918 -0.0273 0.057 Uiso 1 1 calc R U . . .
C26 C 0.0577(2) 0.5165(3) -0.07089(19) 0.0370(9) Uani 1 1 d . . . . .
C1 C 0.3654(2) 0.9152(2) 0.11938(16) 0.0233(7) Uani 1 1 d . . . . .
C43 C 0.2594(3) 0.5283(3) -0.1136(2) 0.0394(10) Uani 1 1 d . . . . .
C45 C 0.2179(2) 0.3865(3) -0.1562(2) 0.0397(10) Uani 1 1 d . . . . .
C32 C 0.3788(2) 0.5864(3) 0.0346(2) 0.0360(9) Uani 1 1 d . . . . .
H32A H 0.3983 0.5543 0.0711 0.043 Uiso 1 1 calc R U . . .
C27 C 0.0913(2) 0.3769(3) -0.0213(2) 0.0381(9) Uani 1 1 d . . . . .
C25 C 0.1322(2) 0.5193(3) 0.02008(19) 0.0372(9) Uani 1 1 d . . . . .
C17 C 0.0140(2) 0.5688(3) -0.12300(19) 0.0361(9) Uani 1 1 d . . . . .
C44 C 0.1853(2) 0.5268(3) -0.2048(2) 0.0390(9) Uani 1 1 d . . . . .
C29 C 0.3184(3) 0.6803(3) -0.0694(2) 0.0513(12) Uani 1 1 d . . . . .
H29A H 0.2974 0.7149 -0.1043 0.062 Uiso 1 1 calc R U . . .
C14 C 0.2596(3) 0.5856(3) 0.1630(2) 0.0391(9) Uani 1 1 d . . . . .
H14A H 0.2865 0.5542 0.1964 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1796(3) 0.6757(3) 0.0661(2) 0.0468(11) Uani 1 1 d . . . . .
H11A H 0.1521 0.7088 0.0338 0.056 Uiso 1 1 calc R U . . .
C16 C -0.0284(3) 0.5186(3) -0.1698(2) 0.0428(10) Uani 1 1 d . . . . .
H16A H -0.0277 0.4514 -0.1707 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0128(3) 0.6690(3) -0.1250(2) 0.0424(10) Uani 1 1 d . . . . .
H18A H 0.0419 0.7049 -0.0951 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1300(4) 0.2210(4) 0.0310(3) 0.0614(15) Uani 1 1 d . . . . .
H21A H 0.1603 0.2545 0.0614 0.074 Uiso 1 1 calc R U . . .
C40 C 0.2149(3) 0.2794(4) -0.1536(2) 0.0473(11) Uani 1 1 d . . . . .
C39 C 0.2534(3) 0.2290(4) -0.1053(3) 0.0577(13) Uani 1 1 d . . . . .
H39A H 0.2827 0.2613 -0.0737 0.069 Uiso 1 1 calc R U . . .
C23 C 0.0447(4) 0.2160(4) -0.0603(3) 0.0696(17) Uani 1 1 d . . . . .
H23A H 0.0153 0.2455 -0.0931 0.084 Uiso 1 1 calc R U . . .
N3 N 0.0860(3) 0.0690(3) -0.0087(3) 0.0763(15) Uani 1 1 d . . . . .
C22 C 0.0875(3) 0.2702(3) -0.0168(2) 0.0444(10) Uani 1 1 d . . . . .
N9 N 0.2083(3) 0.0794(4) -0.1493(3) 0.0809(17) Uani 1 1 d . . . . .
C41 C 0.1738(4) 0.2275(4) -0.1998(3) 0.0626(14) Uani 1 1 d . . . . .
H41A H 0.1469 0.2589 -0.2332 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1260(4) 0.1212(4) 0.0322(3) 0.0745(18) Uani 1 1 d . . . . .
H20A H 0.1541 0.0891 0.0647 0.089 Uiso 1 1 calc R U . . .
C24 C 0.0465(5) 0.1164(4) -0.0541(4) 0.088(2) Uani 1 1 d . . . . .
H24A H 0.0178 0.0802 -0.0842 0.106 Uiso 1 1 calc R U . . .
C38 C 0.2476(4) 0.1285(4) -0.1048(4) 0.0723(17) Uani 1 1 d . . . . .
H38A H 0.2726 0.0945 -0.0715 0.087 Uiso 1 1 calc R U . . .
C42 C 0.1731(4) 0.1275(4) -0.1955(4) 0.0743(18) Uani 1 1 d . . . . .
H42A H 0.1460 0.0929 -0.2273 0.089 Uiso 1 1 calc R U . . .
C19 C -0.0328(3) 0.7152(3) -0.1724(2) 0.0408(10) Uani 1 1 d . . . . .
H19A H -0.0338 0.7825 -0.1731 0.049 Uiso 1 1 calc R U . . .
N2 N -0.07527(19) 0.6671(2) -0.21701(15) 0.0329(7) Uani 1 1 d . . . . .
C15 C -0.0722(3) 0.5704(3) -0.2154(2) 0.0400(10) Uani 1 1 d . . . . .
H15A H -0.1009 0.5360 -0.2464 0.048 Uiso 1 1 calc R U . . .
C35 C 0.1411(2) 0.5798(3) -0.2559(2) 0.0390(10) Uani 1 1 d . . . . .
C36 C 0.1326(3) 0.6790(3) -0.2525(2) 0.0405(10) Uani 1 1 d . . . . .
H36A H 0.1575 0.7139 -0.2196 0.049 Uiso 1 1 calc R U . . .
C34 C 0.1058(3) 0.5317(3) -0.3076(2) 0.0440(10) Uani 1 1 d . . . . .
H34A H 0.1117 0.4652 -0.3120 0.053 Uiso 1 1 calc R U . . .
C33 C 0.0620(3) 0.5831(3) -0.3523(2) 0.0394(10) Uani 1 1 d . . . . .
H33A H 0.0393 0.5502 -0.3871 0.047 Uiso 1 1 calc R U . . .
C37 C 0.0871(3) 0.7257(3) -0.2984(2) 0.0384(9) Uani 1 1 d . . . . .
H37A H 0.0811 0.7923 -0.2954 0.046 Uiso 1 1 calc R U . . .
N8 N 0.05083(19) 0.6786(2) -0.34758(16) 0.0342(7) Uani 1 1 d . . . . .
O7 O 0.42562(13) 0.69594(15) 0.17021(10) 0.0176(5) Uani 1 1 d . . . . .
O8 O 0.54391(19) 0.6276(2) 0.09546(15) 0.0394(7) Uani 1 1 d D . . . .
C4 C 0.3778(2) 1.1765(3) 0.06462(17) 0.0285(8) Uani 1 1 d . . . . .
C7 C 0.2965(2) 1.0655(3) 0.14835(17) 0.0265(7) Uani 1 1 d . . . . .
H7A H 0.2685 1.0281 0.1760 0.032 Uiso 1 1 calc R U . . .
C2 C 0.3493(2) 1.0213(2) 0.11013(16) 0.0242(7) Uani 1 1 d . . . . .
C3 C 0.3896(2) 1.0771(3) 0.06781(16) 0.0260(7) Uani 1 1 d . . . . .
H3A H 0.4244 1.0480 0.0416 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2851(2) 1.1645(3) 0.14572(17) 0.0282(8) Uani 1 1 d . . . . .
C9 C 0.2305(2) 1.2091(3) 0.19053(17) 0.0288(8) Uani 1 1 d . . . . .
C5 C 0.3267(2) 1.2202(3) 0.10421(18) 0.0312(8) Uani 1 1 d . . . . .
H5A H 0.3203 1.2870 0.1030 0.037 Uiso 1 1 calc R U . . .
O6 O 0.17519(15) 1.15760(19) 0.20856(12) 0.0304(6) Uani 1 1 d . . . . .
O5 O 0.24207(17) 1.2921(2) 0.21273(14) 0.0368(6) Uani 1 1 d . . . . .
C8 C 0.4212(2) 1.2382(3) 0.01836(19) 0.0314(9) Uani 1 1 d . . . . .
O3 O 0.46828(16) 1.19586(19) -0.01488(13) 0.0338(6) Uani 1 1 d . . . . .
O4 O 0.4067(2) 1.3262(2) 0.01691(19) 0.0699(13) Uani 1 1 d . . . . .
O9 O 0.5018(5) 0.4347(4) 0.1077(5) 0.165(3) Uani 1 1 d . . . . .
O10 O 0.1215(8) 0.8603(7) -0.0388(7) 0.130(5) Uani 0.5 1 d . . P . .
O11 O 0.2024(16) 0.8786(8) -0.1611(7) 0.255(14) Uani 0.5 1 d . . P . .
C47 C -0.0166(8) 0.9815(11) -0.2459(8) 0.093(4) Uani 0.5 1 d . . P . .
H47A H -0.0462 0.9335 -0.2250 0.139 Uiso 0.5 1 calc R U P . .
H47B H -0.0175 0.9687 -0.2912 0.139 Uiso 0.5 1 calc R U P . .
H47C H 0.0350 0.9796 -0.2286 0.139 Uiso 0.5 1 calc R U P . .
C48 C -0.0257(11) 1.1712(13) -0.2558(9) 0.097(5) Uani 0.5 1 d . . P . .
C49 C -0.0588(11) 1.2640(12) -0.2383(8) 0.112(7) Uani 0.5 1 d . . P . .
H49A H -0.0991 1.2533 -0.2095 0.168 Uiso 0.5 1 calc R U P . .
H49B H -0.0202 1.3038 -0.2176 0.168 Uiso 0.5 1 calc R U P . .
H49C H -0.0790 1.2959 -0.2764 0.168 Uiso 0.5 1 calc R U P . .
C46 C -0.1168(10) 1.0796(18) -0.1884(11) 0.167(11) Uani 0.5 1 d . . P . .
H46A H -0.1244 1.0119 -0.1808 0.250 Uiso 0.5 1 calc R U P . .
H46B H -0.1035 1.1113 -0.1483 0.250 Uiso 0.5 1 calc R U P . .
H46C H -0.1629 1.1073 -0.2070 0.250 Uiso 0.5 1 calc R U P . .
N13 N -0.0541(10) 1.0926(12) -0.2332(7) 0.132(7) Uani 0.5 1 d . . P . .
O12 O 0.0268(7) 1.1673(8) -0.2923(6) 0.108(4) Uani 0.5 1 d . . P . .
H8A H 0.570(3) 0.633(5) 0.0613(19) 0.08(2) Uiso 1 1 d D . . . .
H8B H 0.531(4) 0.578(5) 0.103(3) 0.09(2) 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 O7 1.967(2) . ?
Ni1 O1 1.987(2) . ?
Ni1 O6 2.101(3) 2_545 ?
Ni1 N1 2.126(3) . ?
Ni1 N2 2.133(3) 4_676 ?
Ni1 O5 2.199(3) 2_545 ?
Ni1 C9 2.462(3) 2_545 ?
Ni2 O7 2.018(2) . ?
Ni2 O2 2.070(2) . ?
Ni2 O3 2.078(2) 3_675 ?
Ni2 N8 2.078(3) 4_676 ?
Ni2 N7 2.086(3) . ?
Ni2 O8 2.091(3) . ?
O1 C1 1.257(4) . ?
N7 C32 1.330(5) . ?
N7 C28 1.338(5) . ?
O2 C1 1.246(4) . ?
C10 N1 1.338(6) . ?
C10 C11 1.384(7) . ?
N1 C14 1.341(5) . ?
N10 C44 1.330(6) . ?
N10 C43 1.340(6) . ?
N5 C27 1.330(5) . ?
N5 C26 1.342(6) . ?
N4 C26 1.327(5) . ?
N4 C25 1.347(5) . ?
N6 C25 1.331(6) . ?
N6 C27 1.338(5) . ?
N12 C45 1.330(6) . ?
N12 C43 1.345(6) . ?
C12 C11 1.379(6) . ?
C12 C13 1.387(6) . ?
C12 C25 1.491(6) . ?
N11 C44 1.333(6) . ?
N11 C45 1.337(6) . ?
C13 C14 1.375(6) . ?
C30 C31 1.381(6) . ?
C30 C29 1.389(6) . ?
C30 C43 1.475(6) . ?
C31 C32 1.377(6) . ?
C28 C29 1.373(6) . ?
C26 C17 1.487(6) . ?
C1 C2 1.505(5) . ?
C45 C40 1.484(7) . ?
C27 C22 1.481(6) . ?
C17 C16 1.384(6) . ?
C17 C18 1.386(6) . ?
C44 C35 1.481(6) . ?
C16 C15 1.391(6) . ?
C18 C19 1.397(6) . ?
C21 C20 1.382(8) . ?
C21 C22 1.392(7) . ?
C40 C39 1.374(7) . ?
C40 C41 1.376(7) . ?
C39 C38 1.394(8) . ?
C23 C22 1.372(7) . ?
C23 C24 1.384(8) . ?
N3 C20 1.298(8) . ?
N3 C24 1.320(8) . ?
N9 C42 1.301(9) . ?
N9 C38 1.317(9) . ?
C41 C42 1.385(8) . ?
C19 N2 1.339(5) . ?
N2 C15 1.339(5) . ?
N2 Ni1 2.133(3) 4_575 ?
C35 C36 1.381(6) . ?
C35 C34 1.386(6) . ?
C36 C37 1.377(6) . ?
C34 C33 1.376(6) . ?
C33 N8 1.339(5) . ?
C37 N8 1.347(5) . ?
N8 Ni2 2.078(3) 4_575 ?
C4 C5 1.385(5) . ?
C4 C3 1.391(5) . ?
C4 C8 1.519(5) . ?
C7 C6 1.384(5) . ?
C7 C2 1.392(5) . ?
C2 C3 1.389(5) . ?
C6 C5 1.391(5) . ?
C6 C9 1.501(5) . ?
C9 O5 1.251(5) . ?
C9 O6 1.275(5) . ?
C9 Ni1 2.462(3) 2 ?
O6 Ni1 2.101(3) 2 ?
O5 Ni1 2.199(3) 2 ?
C8 O4 1.244(5) . ?
C8 O3 1.248(5) . ?
O3 Ni2 2.078(2) 3_675 ?
C47 N13 1.70(2) . ?
C48 O12 1.22(2) . ?
C48 N13 1.29(2) . ?
C48 C49 1.46(2) . ?
C46 N13 1.49(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
O7 Ni1 O1 97.98(10) . . ?
O7 Ni1 O6 103.45(9) . 2_545 ?
O1 Ni1 O6 158.39(11) . 2_545 ?
O7 Ni1 N1 87.07(11) . . ?
O1 Ni1 N1 91.22(12) . . ?
O6 Ni1 N1 87.17(11) 2_545 . ?
O7 Ni1 N2 94.68(11) . 4_676 ?
O1 Ni1 N2 90.71(12) . 4_676 ?
O6 Ni1 N2 90.28(11) 2_545 4_676 ?
N1 Ni1 N2 177.19(12) . 4_676 ?
O7 Ni1 O5 164.85(10) . 2_545 ?
O1 Ni1 O5 97.02(10) . 2_545 ?
O6 Ni1 O5 61.47(10) 2_545 2_545 ?
N1 Ni1 O5 90.57(12) . 2_545 ?
N2 Ni1 O5 87.17(12) 4_676 2_545 ?
O7 Ni1 C9 134.38(11) . 2_545 ?
O1 Ni1 C9 127.21(12) . 2_545 ?
O6 Ni1 C9 31.18(12) 2_545 2_545 ?
N1 Ni1 C9 86.17(12) . 2_545 ?
N2 Ni1 C9 91.04(12) 4_676 2_545 ?
O5 Ni1 C9 30.48(12) 2_545 2_545 ?
O7 Ni2 O2 97.89(9) . . ?
O7 Ni2 O3 174.54(11) . 3_675 ?
O2 Ni2 O3 84.84(10) . 3_675 ?
O7 Ni2 N8 87.68(11) . 4_676 ?
O2 Ni2 N8 89.00(12) . 4_676 ?
O3 Ni2 N8 87.63(12) 3_675 4_676 ?
O7 Ni2 N7 93.37(11) . . ?
O2 Ni2 N7 89.89(12) . . ?
O3 Ni2 N7 91.36(12) 3_675 . ?
N8 Ni2 N7 178.56(13) 4_676 . ?
O7 Ni2 O8 86.51(11) . . ?
O2 Ni2 O8 175.23(12) . . ?
O3 Ni2 O8 90.63(11) 3_675 . ?
N8 Ni2 O8 89.32(14) 4_676 . ?
N7 Ni2 O8 91.73(13) . . ?
C1 O1 Ni1 136.9(2) . . ?
C32 N7 C28 117.4(4) . . ?
C32 N7 Ni2 121.3(3) . . ?
C28 N7 Ni2 121.1(3) . . ?
C1 O2 Ni2 131.9(2) . . ?
N1 C10 C11 123.7(4) . . ?
C10 N1 C14 116.6(4) . . ?
C10 N1 Ni1 122.1(3) . . ?
C14 N1 Ni1 120.8(3) . . ?
C44 N10 C43 114.8(4) . . ?
C27 N5 C26 115.0(4) . . ?
C26 N4 C25 114.5(4) . . ?
C25 N6 C27 115.1(4) . . ?
C45 N12 C43 115.1(4) . . ?
C11 C12 C13 118.7(4) . . ?
C11 C12 C25 120.5(4) . . ?
C13 C12 C25 120.7(4) . . ?
C44 N11 C45 114.8(4) . . ?
C14 C13 C12 118.5(4) . . ?
C31 C30 C29 118.0(4) . . ?
C31 C30 C43 120.6(4) . . ?
C29 C30 C43 121.4(4) . . ?
C32 C31 C30 119.0(4) . . ?
N7 C28 C29 123.0(4) . . ?
N4 C26 N5 125.4(4) . . ?
N4 C26 C17 116.9(4) . . ?
N5 C26 C17 117.7(4) . . ?
O2 C1 O1 127.0(3) . . ?
O2 C1 C2 118.2(3) . . ?
O1 C1 C2 114.8(3) . . ?
N10 C43 N12 124.5(4) . . ?
N10 C43 C30 117.9(4) . . ?
N12 C43 C30 117.6(4) . . ?
N12 C45 N11 125.0(4) . . ?
N12 C45 C40 117.3(4) . . ?
N11 C45 C40 117.7(4) . . ?
N7 C32 C31 123.4(4) . . ?
N5 C27 N6 124.9(4) . . ?
N5 C27 C22 118.0(4) . . ?
N6 C27 C22 117.1(4) . . ?
N6 C25 N4 125.0(4) . . ?
N6 C25 C12 118.3(4) . . ?
N4 C25 C12 116.6(4) . . ?
C16 C17 C18 118.2(4) . . ?
C16 C17 C26 120.8(4) . . ?
C18 C17 C26 121.0(4) . . ?
N10 C44 N11 125.6(4) . . ?
N10 C44 C35 117.1(4) . . ?
N11 C44 C35 117.3(4) . . ?
C28 C29 C30 119.2(4) . . ?
N1 C14 C13 123.9(4) . . ?
C12 C11 C10 118.5(4) . . ?
C17 C16 C15 119.0(4) . . ?
C17 C18 C19 119.1(4) . . ?
C20 C21 C22 118.3(5) . . ?
C39 C40 C41 118.1(5) . . ?
C39 C40 C45 121.0(5) . . ?
C41 C40 C45 120.9(5) . . ?
C40 C39 C38 118.6(6) . . ?
C22 C23 C24 118.2(5) . . ?
C20 N3 C24 116.4(5) . . ?
C23 C22 C21 117.7(5) . . ?
C23 C22 C27 121.7(5) . . ?
C21 C22 C27 120.5(4) . . ?
C42 N9 C38 118.2(6) . . ?
C40 C41 C42 118.7(6) . . ?
N3 C20 C21 124.7(6) . . ?
N3 C24 C23 124.7(6) . . ?
N9 C38 C39 122.9(6) . . ?
N9 C42 C41 123.6(6) . . ?
N2 C19 C18 123.0(4) . . ?
C15 N2 C19 117.3(4) . . ?
C15 N2 Ni1 121.3(3) . 4_575 ?
C19 N2 Ni1 121.0(3) . 4_575 ?
N2 C15 C16 123.4(4) . . ?
C36 C35 C34 118.1(4) . . ?
C36 C35 C44 120.6(4) . . ?
C34 C35 C44 121.2(4) . . ?
C37 C36 C35 119.4(4) . . ?
C33 C34 C35 119.4(4) . . ?
N8 C33 C34 122.6(4) . . ?
N8 C37 C36 122.6(4) . . ?
C33 N8 C37 117.8(4) . . ?
C33 N8 Ni2 121.5(3) . 4_575 ?
C37 N8 Ni2 120.4(3) . 4_575 ?
Ni1 O7 Ni2 126.22(11) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 C8 119.4(3) . . ?
C3 C4 C8 120.5(3) . . ?
C6 C7 C2 120.7(3) . . ?
C3 C2 C7 119.5(3) . . ?
C3 C2 C1 121.6(3) . . ?
C7 C2 C1 118.7(3) . . ?
C2 C3 C4 120.0(3) . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 C9 118.5(3) . . ?
C5 C6 C9 121.9(3) . . ?
O5 C9 O6 121.1(3) . . ?
O5 C9 C6 120.6(3) . . ?
O6 C9 C6 118.1(3) . . ?
O5 C9 Ni1 63.05(18) . 2 ?
O6 C9 Ni1 58.59(17) . 2 ?
C6 C9 Ni1 167.8(3) . 2 ?
C4 C5 C6 120.1(3) . . ?
C9 O6 Ni1 90.2(2) . 2 ?
C9 O5 Ni1 86.5(2) . 2 ?
O4 C8 O3 125.8(4) . . ?
O4 C8 C4 117.2(3) . . ?
O3 C8 C4 117.0(3) . . ?
C8 O3 Ni2 128.2(2) . 3_675 ?
O12 C48 N13 120(2) . . ?
O12 C48 C49 120.9(17) . . ?
N13 C48 C49 119(2) . . ?
C48 N13 C46 130(2) . . ?
C48 N13 C47 123.0(18) . . ?
C46 N13 C47 107.0(14) . . ?

_refine_diff_density_max         0.885
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_sq3
_database_code_depnum_ccdc_archive 'CCDC 2031276'
loop_
_audit_author_name
_audit_author_address
Jian-Yong
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2020-11-30 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            'C54 H45 N12 Ni3 O19.50'
_chemical_formula_weight         1350.15

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.144(2)
_cell_length_b                   26.077(5)
_cell_length_c                   15.602(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.362(7)
_cell_angle_gamma                90
_cell_volume                     4046.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.43

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             1386
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.753
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83056
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.346
_diffrn_reflns_theta_max         26.006
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7969
_reflns_number_gt                6645
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0876P)²+0.9682P] 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         7969
_refine_ls_number_parameters     418
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.154 0.345 0.008 1667 375 ' '
_platon_squeeze_details          
;
;

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 0.20617(3) 0.19090(2) 0.79684(2) 0.02812(12) Uani 1 1 d . . . . .
Ni2 Ni 0.0000 0.0000 0.0000 0.03731(15) Uani 1 2 d S . P . .
O2 O 0.00731(19) 0.18623(7) 0.81498(12) 0.0360(4) Uani 1 1 d . . . . .
O1 O 0.05260(19) 0.22796(7) 0.70267(11) 0.0347(4) Uani 1 1 d . . . . .
O7 O 0.3028(2) 0.15050(8) 0.90359(13) 0.0404(4) Uani 1 1 d D . . . .
N1 N 0.1904(2) 0.12498(8) 0.71928(14) 0.0359(5) Uani 1 1 d . . . . .
C1 C -0.1728(3) 0.23136(10) 0.72630(17) 0.0326(5) Uani 1 1 d . . . . .
N4 N 0.1589(3) 0.00595(8) 0.46271(15) 0.0399(6) Uani 1 1 d . . . . .
O6 O -0.2901(2) 0.35646(8) 0.55738(14) 0.0514(5) Uani 1 1 d . . . . .
C26 C 0.1592(3) -0.03545(10) 0.41217(17) 0.0358(6) Uani 1 1 d . . . . .
N5 N 0.1826(3) -0.08310(8) 0.44159(14) 0.0396(5) Uani 1 1 d . . . . .
N6 N 0.2066(3) -0.04942(8) 0.58457(15) 0.0434(6) Uani 1 1 d . . . . .
O9 O -0.1126(3) 0.06269(8) 0.01918(15) 0.0500(5) Uani 1 1 d D . . . .
C7 C -0.0306(3) 0.21380(9) 0.74941(16) 0.0310(5) Uani 1 1 d . . . . .
C6 C -0.2085(3) 0.27243(10) 0.66841(17) 0.0351(6) Uani 1 1 d . . . . .
H6A H -0.1437 0.2880 0.6425 0.042 Uiso 1 1 calc R U . . .
N2 N 0.0536(3) -0.01205(9) 0.13617(15) 0.0440(6) Uani 1 1 d . . . . .
O5 O -0.4965(3) 0.35179(9) 0.58224(19) 0.0697(7) Uani 1 1 d . . . . .
C4 C -0.4373(3) 0.26554(10) 0.68675(18) 0.0384(6) Uani 1 1 d . . . . .
H4A H -0.5262 0.2765 0.6730 0.046 Uiso 1 1 calc R U . . .
C17 C 0.1264(3) -0.02736(10) 0.31618(17) 0.0377(6) Uani 1 1 d . . . . .
C27 C 0.2046(3) -0.08794(10) 0.52821(17) 0.0376(6) Uani 1 1 d . . . . .
O8 O 0.1677(3) 0.04526(9) 0.00503(17) 0.0562(6) Uani 1 1 d D . . . .
C5 C -0.3404(3) 0.28995(10) 0.64956(17) 0.0337(6) Uani 1 1 d . . . . .
C12 C 0.1866(3) 0.04128(10) 0.60784(17) 0.0374(6) Uani 1 1 d . . . . .
C2 C -0.2699(3) 0.20823(10) 0.76441(18) 0.0369(6) Uani 1 1 d . . . . .
H2A H -0.2460 0.1814 0.8037 0.044 Uiso 1 1 calc R U . . .
C3 C -0.4023(3) 0.22467(11) 0.74455(19) 0.0381(6) Uani 1 1 d . . . . .
C13 C 0.2183(4) 0.03527(10) 0.69785(19) 0.0458(7) Uani 1 1 d . . . . .
H13A H 0.2385 0.0030 0.7223 0.055 Uiso 1 1 calc R U . . .
C25 C 0.1845(3) -0.00341(10) 0.54849(17) 0.0377(6) Uani 1 1 d . . . . .
C16 C 0.1069(3) -0.06815(10) 0.25864(18) 0.0418(7) Uani 1 1 d . . . . .
H16A H 0.1194 -0.1016 0.2794 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0690(4) -0.05901(10) 0.17077(19) 0.0454(7) Uani 1 1 d . . . . .
H15A H 0.0533 -0.0870 0.1332 0.054 Uiso 1 1 calc R U . . .
C9 C -0.3792(3) 0.33610(11) 0.59113(18) 0.0411(6) Uani 1 1 d . . . . .
C11 C 0.1573(4) 0.09024(11) 0.57463(18) 0.0451(7) Uani 1 1 d . . . . .
H11A H 0.1368 0.0958 0.5146 0.054 Uiso 1 1 calc R U . . .
C10 C 0.1590(4) 0.13035(10) 0.63179(19) 0.0456(7) Uani 1 1 d . . . . .
H10A H 0.1374 0.1629 0.6089 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1094(4) 0.02188(11) 0.28154(18) 0.0504(8) Uani 1 1 d . . . . .
H18A H 0.1215 0.0504 0.3179 0.060 Uiso 1 1 calc R U . . .
C21 C 0.2357(4) -0.14822(11) 0.65448(19) 0.0568(9) Uani 1 1 d . . . . .
H21A H 0.2283 -0.1208 0.6913 0.068 Uiso 1 1 calc R U . . .
C22 C 0.2271(3) -0.14016(10) 0.56592(17) 0.0392(6) Uani 1 1 d . . . . .
C14 C 0.2196(3) 0.07786(11) 0.75086(19) 0.0442(7) Uani 1 1 d . . . . .
H14A H 0.2417 0.0735 0.8111 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0742(4) 0.02744(11) 0.19218(19) 0.0549(9) Uani 1 1 d . . . . .
H19A H 0.0642 0.0605 0.1694 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2405(4) -0.18264(11) 0.5154(2) 0.0561(9) Uani 1 1 d . . . . .
H23A H 0.2359 -0.1791 0.4555 0.067 Uiso 1 1 calc R U . . .
C24 C 0.2605(4) -0.22994(11) 0.55373(19) 0.0517(8) Uani 1 1 d . . . . .
H24A H 0.2685 -0.2580 0.5184 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2553(4) -0.19703(11) 0.68760(19) 0.0550(9) Uani 1 1 d . . . . .
H20A H 0.2590 -0.2018 0.7471 0.066 Uiso 1 1 calc R U . . .
N3 N 0.2691(2) -0.23789(8) 0.63902(14) 0.0348(5) Uani 1 1 d . . . . .
C8 C -0.5083(3) 0.19982(11) 0.7868(2) 0.0445(7) Uani 1 1 d . . . . .
O3 O -0.4707(3) 0.17375(14) 0.8533(2) 0.0983(12) Uani 1 1 d . . . . .
O4 O -0.62684(19) 0.20885(7) 0.75104(13) 0.0402(4) Uani 1 1 d . . . . .
H9A H -0.083(4) 0.0908(9) 0.037(3) 0.104(17) Uiso 1 1 d D . . . .
H7A H 0.381(2) 0.1546(17) 0.917(3) 0.076(14) Uiso 1 1 d D . . . .
H9B H -0.1923(19) 0.0637(16) -0.005(3) 0.097(17) Uiso 1 1 d D . . . .
H7B H 0.264(3) 0.1501(14) 0.9460(17) 0.059(11) Uiso 1 1 d D . . . .
H8B H 0.234(4) 0.037(2) -0.013(5) 0.18(3) Uiso 1 1 d D . . . .
H8A H 0.160(6) 0.0752(8) 0.016(4) 0.13(2) Uiso 1 1 d 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 O4 2.0190(19) 1_655 ?
Ni1 O7 2.050(2) . ?
Ni1 N1 2.090(2) . ?
Ni1 O2 2.095(2) . ?
Ni1 N3 2.101(2) 2_556 ?
Ni1 O1 2.1489(19) . ?
Ni1 C7 2.444(3) . ?
Ni2 O9 2.049(2) . ?
Ni2 O9 2.050(2) 3 ?
Ni2 O8 2.059(2) . ?
Ni2 O8 2.059(2) 3 ?
Ni2 N2 2.110(2) . ?
Ni2 N2 2.110(2) 3 ?
O2 C7 1.247(3) . ?
O1 C7 1.274(3) . ?
N1 C14 1.335(4) . ?
N1 C10 1.346(4) . ?
C1 C2 1.385(4) . ?
C1 C6 1.402(4) . ?
C1 C7 1.489(4) . ?
N4 C25 1.335(4) . ?
N4 C26 1.337(3) . ?
O6 C9 1.250(4) . ?
C26 N5 1.330(3) . ?
C26 C17 1.484(4) . ?
N5 C27 1.332(3) . ?
N6 C25 1.325(3) . ?
N6 C27 1.333(3) . ?
C6 C5 1.389(4) . ?
N2 C15 1.335(4) . ?
N2 C19 1.340(4) . ?
O5 C9 1.239(4) . ?
C4 C5 1.390(4) . ?
C4 C3 1.396(4) . ?
C17 C16 1.381(4) . ?
C17 C18 1.391(4) . ?
C27 C22 1.483(4) . ?
C5 C9 1.514(4) . ?
C12 C11 1.388(4) . ?
C12 C13 1.386(4) . ?
C12 C25 1.486(4) . ?
C2 C3 1.386(4) . ?
C3 C8 1.514(4) . ?
C13 C14 1.383(4) . ?
C16 C15 1.370(4) . ?
C11 C10 1.372(4) . ?
C18 C19 1.377(4) . ?
C21 C20 1.373(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.382(4) . ?
C23 C24 1.368(4) . ?
C24 N3 1.332(4) . ?
C20 N3 1.331(4) . ?
N3 Ni1 2.101(2) 2_546 ?
C8 O3 1.236(4) . ?
C8 O4 1.244(4) . ?
O4 Ni1 2.0190(19) 1_455 ?

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
O4 Ni1 O7 96.11(9) 1_655 . ?
O4 Ni1 N1 87.70(9) 1_655 . ?
O7 Ni1 N1 91.01(9) . . ?
O4 Ni1 O2 163.46(8) 1_655 . ?
O7 Ni1 O2 100.34(8) . . ?
N1 Ni1 O2 93.68(8) . . ?
O4 Ni1 N3 86.21(9) 1_655 2_556 ?
O7 Ni1 N3 94.25(9) . 2_556 ?
N1 Ni1 N3 172.34(9) . 2_556 ?
O2 Ni1 N3 90.85(8) . 2_556 ?
O4 Ni1 O1 101.51(7) 1_655 . ?
O7 Ni1 O1 162.36(8) . . ?
N1 Ni1 O1 90.65(8) . . ?
O2 Ni1 O1 62.02(7) . . ?
N3 Ni1 O1 86.02(8) 2_556 . ?
O4 Ni1 C7 132.78(8) 1_655 . ?
O7 Ni1 C7 130.98(9) . . ?
N1 Ni1 C7 93.84(9) . . ?
O2 Ni1 C7 30.70(8) . . ?
N3 Ni1 C7 86.91(9) 2_556 . ?
O1 Ni1 C7 31.37(8) . . ?
O9 Ni2 O9 180.0 . 3 ?
O9 Ni2 O8 90.98(10) . . ?
O9 Ni2 O8 89.03(10) 3 . ?
O9 Ni2 O8 89.03(10) . 3 ?
O9 Ni2 O8 90.97(10) 3 3 ?
O8 Ni2 O8 180.0 . 3 ?
O9 Ni2 N2 90.70(10) . . ?
O9 Ni2 N2 89.30(10) 3 . ?
O8 Ni2 N2 90.00(10) . . ?
O8 Ni2 N2 90.00(10) 3 . ?
O9 Ni2 N2 89.30(10) . 3 ?
O9 Ni2 N2 90.70(10) 3 3 ?
O8 Ni2 N2 90.00(10) . 3 ?
O8 Ni2 N2 90.00(10) 3 3 ?
N2 Ni2 N2 180.0 . 3 ?
C7 O2 Ni1 90.28(16) . . ?
C7 O1 Ni1 87.19(15) . . ?
C14 N1 C10 117.4(2) . . ?
C14 N1 Ni1 123.85(18) . . ?
C10 N1 Ni1 118.50(17) . . ?
C2 C1 C6 119.6(2) . . ?
C2 C1 C7 120.0(2) . . ?
C6 C1 C7 120.4(2) . . ?
C25 N4 C26 114.9(2) . . ?
N5 C26 N4 124.9(2) . . ?
N5 C26 C17 118.1(2) . . ?
N4 C26 C17 117.0(2) . . ?
C27 N5 C26 114.9(2) . . ?
C25 N6 C27 115.0(2) . . ?
O2 C7 O1 120.3(2) . . ?
O2 C7 C1 120.2(2) . . ?
O1 C7 C1 119.5(2) . . ?
O2 C7 Ni1 59.02(13) . . ?
O1 C7 Ni1 61.44(13) . . ?
C1 C7 Ni1 175.03(18) . . ?
C5 C6 C1 120.2(2) . . ?
C15 N2 C19 116.8(2) . . ?
C15 N2 Ni2 122.02(19) . . ?
C19 N2 Ni2 121.22(19) . . ?
C5 C4 C3 120.5(3) . . ?
C16 C17 C18 117.9(2) . . ?
C16 C17 C26 121.4(2) . . ?
C18 C17 C26 120.6(2) . . ?
N5 C27 N6 125.2(2) . . ?
N5 C27 C22 118.1(2) . . ?
N6 C27 C22 116.7(2) . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 C9 119.6(2) . . ?
C6 C5 C9 120.9(2) . . ?
C11 C12 C13 118.2(2) . . ?
C11 C12 C25 120.9(2) . . ?
C13 C12 C25 121.0(2) . . ?
C3 C2 C1 120.6(2) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 C8 120.7(2) . . ?
C4 C3 C8 119.7(2) . . ?
C14 C13 C12 119.2(3) . . ?
N6 C25 N4 125.1(2) . . ?
N6 C25 C12 117.7(2) . . ?
N4 C25 C12 117.2(2) . . ?
C15 C16 C17 119.5(2) . . ?
N2 C15 C16 123.5(3) . . ?
O5 C9 O6 124.8(3) . . ?
O5 C9 C5 117.4(3) . . ?
O6 C9 C5 117.9(3) . . ?
C10 C11 C12 119.0(3) . . ?
N1 C10 C11 123.3(3) . . ?
C19 C18 C17 118.6(3) . . ?
C20 C21 C22 119.5(3) . . ?
C23 C22 C21 117.0(3) . . ?
C23 C22 C27 122.3(2) . . ?
C21 C22 C27 120.7(2) . . ?
N1 C14 C13 122.9(3) . . ?
N2 C19 C18 123.7(3) . . ?
C24 C23 C22 119.7(3) . . ?
N3 C24 C23 123.5(3) . . ?
N3 C20 C21 123.5(3) . . ?
C24 N3 C20 116.8(2) . . ?
C24 N3 Ni1 126.25(18) . 2_546 ?
C20 N3 Ni1 116.90(18) . 2_546 ?
O3 C8 O4 126.3(3) . . ?
O3 C8 C3 118.2(3) . . ?
O4 C8 C3 115.5(2) . . ?
C8 O4 Ni1 126.96(19) . 1_455 ?

_refine_diff_density_max         0.858
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2031277'
loop_
_audit_author_name
_audit_author_address
' jianyong'
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2020-11-10 deposited with the CCDC.	2020-11-30 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            'C54 H45 N12 Ni3 O19.50'
_chemical_formula_weight         1350.15

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.144(2)
_cell_length_b                   26.077(5)
_cell_length_c                   15.602(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.362(7)
_cell_angle_gamma                90
_cell_volume                     4046.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.43

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             1386
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.753
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83056
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.346
_diffrn_reflns_theta_max         26.006
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7969
_reflns_number_gt                6645
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1617P)²+15.2976P] 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         7969
_refine_ls_number_parameters     418
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1593
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   0.591
_refine_ls_restrained_S_all      0.591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.154 0.345 0.008 1667 375 ' '
_platon_squeeze_details          
;
;


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 0.20616(3) 0.19089(2) 0.79684(2) 0.02806(13) Uani 1 1 d . . . . .
Ni2 Ni 0.0000 0.0000 0.0000 0.03725(16) Uani 1 2 d S . P . .
O2 O 0.0074(2) 0.18620(8) 0.81493(14) 0.0362(5) Uani 1 1 d . . . . .
O1 O 0.0526(2) 0.22797(8) 0.70267(13) 0.0348(4) Uani 1 1 d . . . . .
O7 O 0.3027(2) 0.15047(9) 0.90355(15) 0.0403(5) Uani 1 1 d D . . . .
N1 N 0.1904(3) 0.12499(9) 0.71927(17) 0.0357(5) Uani 1 1 d . . . . .
C1 C -0.1728(3) 0.23138(11) 0.7263(2) 0.0327(6) Uani 1 1 d . . . . .
N4 N 0.1588(3) 0.00603(10) 0.46276(17) 0.0401(6) Uani 1 1 d . . . . .
O6 O -0.2903(3) 0.35649(9) 0.55732(17) 0.0513(6) Uani 1 1 d . . . . .
C26 C 0.1593(3) -0.03546(11) 0.41224(19) 0.0358(6) Uani 1 1 d . . . . .
N5 N 0.1825(3) -0.08313(10) 0.44163(17) 0.0397(6) Uani 1 1 d . . . . .
N6 N 0.2067(3) -0.04941(10) 0.58462(17) 0.0432(6) Uani 1 1 d . . . . .
O9 O -0.1124(3) 0.06271(9) 0.01923(18) 0.0497(6) Uani 1 1 d D . . . .
C7 C -0.0306(3) 0.21377(11) 0.74939(19) 0.0310(6) Uani 1 1 d . . . . .
C6 C -0.2085(3) 0.27240(11) 0.6684(2) 0.0351(6) Uani 1 1 d . . . . .
H6A H -0.1437 0.2879 0.6425 0.042 Uiso 1 1 calc R U . . .
N2 N 0.0535(3) -0.01202(10) 0.13614(17) 0.0438(7) Uani 1 1 d . . . . .
O5 O -0.4964(3) 0.35181(11) 0.5822(2) 0.0700(9) Uani 1 1 d . . . . .
C4 C -0.4373(3) 0.26560(12) 0.6867(2) 0.0386(7) Uani 1 1 d . . . . .
H4A H -0.5261 0.2766 0.6731 0.046 Uiso 1 1 calc R U . . .
C17 C 0.1265(3) -0.02741(11) 0.3162(2) 0.0378(7) Uani 1 1 d . . . . .
C27 C 0.2048(3) -0.08800(11) 0.5281(2) 0.0376(7) Uani 1 1 d . . . . .
O8 O 0.1679(3) 0.04526(10) 0.0051(2) 0.0561(7) Uani 1 1 d D . . . .
C5 C -0.3404(3) 0.28994(11) 0.64953(19) 0.0338(6) Uani 1 1 d . . . . .
C12 C 0.1865(3) 0.04125(11) 0.6077(2) 0.0373(7) Uani 1 1 d . . . . .
C2 C -0.2698(3) 0.20824(12) 0.7645(2) 0.0371(7) Uani 1 1 d . . . . .
H2A H -0.2459 0.1815 0.8040 0.045 Uiso 1 1 calc R U . . .
C3 C -0.4022(3) 0.22466(12) 0.7445(2) 0.0378(7) Uani 1 1 d . . . . .
C13 C 0.2182(4) 0.03527(12) 0.6978(2) 0.0456(8) Uani 1 1 d . . . . .
H13A H 0.2386 0.0030 0.7223 0.055 Uiso 1 1 calc R U . . .
C25 C 0.1846(3) -0.00340(11) 0.5484(2) 0.0376(7) Uani 1 1 d . . . . .
C16 C 0.1070(4) -0.06815(12) 0.2587(2) 0.0418(7) Uani 1 1 d . . . . .
H16A H 0.1195 -0.1016 0.2794 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0690(4) -0.05905(12) 0.1707(2) 0.0454(8) Uani 1 1 d . . . . .
H15A H 0.0532 -0.0870 0.1331 0.055 Uiso 1 1 calc R U . . .
C9 C -0.3794(3) 0.33606(12) 0.5911(2) 0.0410(7) Uani 1 1 d . . . . .
C11 C 0.1570(4) 0.09024(12) 0.5746(2) 0.0452(8) Uani 1 1 d . . . . .
H11A H 0.1362 0.0958 0.5146 0.054 Uiso 1 1 calc R U . . .
C10 C 0.1591(4) 0.13042(12) 0.6317(2) 0.0457(8) Uani 1 1 d . . . . .
H10A H 0.1379 0.1630 0.6089 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1092(4) 0.02189(13) 0.2815(2) 0.0503(9) Uani 1 1 d . . . . .
H18A H 0.1212 0.0504 0.3180 0.060 Uiso 1 1 calc R U . . .
C21 C 0.2353(5) -0.14823(13) 0.6546(2) 0.0571(10) Uani 1 1 d . . . . .
H21A H 0.2274 -0.1208 0.6914 0.068 Uiso 1 1 calc R U . . .
C22 C 0.2271(4) -0.14018(11) 0.5660(2) 0.0395(7) Uani 1 1 d . . . . .
C14 C 0.2193(4) 0.07788(12) 0.7510(2) 0.0444(8) Uani 1 1 d . . . . .
H14A H 0.2410 0.0735 0.8113 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0740(5) 0.02746(13) 0.1922(2) 0.0547(10) Uani 1 1 d . . . . .
H19A H 0.0638 0.0605 0.1694 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2401(5) -0.18260(13) 0.5153(2) 0.0561(10) Uani 1 1 d . . . . .
H23A H 0.2352 -0.1790 0.4554 0.067 Uiso 1 1 calc R U . . .
C24 C 0.2604(5) -0.22995(12) 0.5537(2) 0.0521(9) Uani 1 1 d . . . . .
H24A H 0.2684 -0.2580 0.5184 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2553(5) -0.19701(13) 0.6877(2) 0.0547(10) Uani 1 1 d . . . . .
H20A H 0.2594 -0.2018 0.7473 0.066 Uiso 1 1 calc R U . . .
N3 N 0.2692(3) -0.23789(9) 0.63887(16) 0.0350(5) Uani 1 1 d . . . . .
C8 C -0.5082(3) 0.19983(13) 0.7867(2) 0.0443(8) Uani 1 1 d . . . . .
O3 O -0.4708(3) 0.17372(17) 0.8533(3) 0.0983(14) Uani 1 1 d . . . . .
O4 O -0.6269(2) 0.20888(9) 0.75101(15) 0.0403(5) Uani 1 1 d . . . . .
H9A H -0.081(6) 0.0897(13) 0.037(4) 0.095(19) Uiso 1 1 d D . . . .
H7A H 0.381(2) 0.1565(16) 0.915(3) 0.054(12) Uiso 1 1 d D . . . .
H9B H -0.191(2) 0.060(2) -0.002(4) 0.10(2) Uiso 1 1 d D . . . .
H7B H 0.263(4) 0.1507(17) 0.945(2) 0.058(12) Uiso 1 1 d D . . . .
H8B H 0.234(5) 0.037(3) -0.009(6) 0.17(4) Uiso 1 1 d D . . . .
H8A H 0.152(7) 0.0739(11) 0.013(5) 0.14(3) Uiso 1 1 d 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 O4 2.019(2) 1_655 ?
Ni1 O7 2.049(2) . ?
Ni1 N1 2.090(2) . ?
Ni1 O2 2.094(2) . ?
Ni1 N3 2.102(2) 2_556 ?
Ni1 O1 2.149(2) . ?
Ni1 C7 2.443(3) . ?
Ni2 O9 2.049(3) . ?
Ni2 O9 2.049(3) 3 ?
Ni2 O8 2.061(3) . ?
Ni2 O8 2.061(3) 3 ?
Ni2 N2 2.109(3) . ?
Ni2 N2 2.109(3) 3 ?
O2 C7 1.247(4) . ?
O1 C7 1.274(3) . ?
N1 C14 1.335(4) . ?
N1 C10 1.347(4) . ?
C1 C2 1.386(4) . ?
C1 C6 1.401(4) . ?
C1 C7 1.489(4) . ?
N4 C25 1.333(4) . ?
N4 C26 1.339(4) . ?
O6 C9 1.252(4) . ?
C26 N5 1.330(4) . ?
C26 C17 1.484(4) . ?
N5 C27 1.330(4) . ?
N6 C25 1.326(4) . ?
N6 C27 1.335(4) . ?
C6 C5 1.390(4) . ?
N2 C15 1.336(4) . ?
N2 C19 1.340(4) . ?
O5 C9 1.238(4) . ?
C4 C5 1.389(4) . ?
C4 C3 1.397(4) . ?
C17 C16 1.380(4) . ?
C17 C18 1.392(4) . ?
C27 C22 1.483(4) . ?
C5 C9 1.514(4) . ?
C12 C11 1.388(4) . ?
C12 C13 1.388(5) . ?
C12 C25 1.485(4) . ?
C2 C3 1.385(4) . ?
C3 C8 1.513(4) . ?
C13 C14 1.385(4) . ?
C16 C15 1.372(5) . ?
C11 C10 1.372(5) . ?
C18 C19 1.377(5) . ?
C21 C20 1.373(5) . ?
C21 C22 1.384(5) . ?
C22 C23 1.382(5) . ?
C23 C24 1.371(5) . ?
C24 N3 1.330(4) . ?
C20 N3 1.334(4) . ?
N3 Ni1 2.102(2) 2_546 ?
C8 O3 1.238(4) . ?
C8 O4 1.245(4) . ?
O4 Ni1 2.019(2) 1_455 ?

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
O4 Ni1 O7 96.15(9) 1_655 . ?
O4 Ni1 N1 87.70(10) 1_655 . ?
O7 Ni1 N1 90.99(10) . . ?
O4 Ni1 O2 163.44(9) 1_655 . ?
O7 Ni1 O2 100.33(9) . . ?
N1 Ni1 O2 93.67(9) . . ?
O4 Ni1 N3 86.24(10) 1_655 2_556 ?
O7 Ni1 N3 94.24(10) . 2_556 ?
N1 Ni1 N3 172.39(10) . 2_556 ?
O2 Ni1 N3 90.84(9) . 2_556 ?
O4 Ni1 O1 101.48(8) 1_655 . ?
O7 Ni1 O1 162.34(9) . . ?
N1 Ni1 O1 90.66(9) . . ?
O2 Ni1 O1 62.02(8) . . ?
N3 Ni1 O1 86.04(9) 2_556 . ?
O4 Ni1 C7 132.76(9) 1_655 . ?
O7 Ni1 C7 130.97(10) . . ?
N1 Ni1 C7 93.83(10) . . ?
O2 Ni1 C7 30.69(9) . . ?
N3 Ni1 C7 86.93(10) 2_556 . ?
O1 Ni1 C7 31.37(9) . . ?
O9 Ni2 O9 180.0 . 3 ?
O9 Ni2 O8 90.96(12) . . ?
O9 Ni2 O8 89.04(12) 3 . ?
O9 Ni2 O8 89.04(12) . 3 ?
O9 Ni2 O8 90.96(12) 3 3 ?
O8 Ni2 O8 180.0 . 3 ?
O9 Ni2 N2 90.64(11) . . ?
O9 Ni2 N2 89.36(11) 3 . ?
O8 Ni2 N2 89.98(12) . . ?
O8 Ni2 N2 90.02(12) 3 . ?
O9 Ni2 N2 89.36(11) . 3 ?
O9 Ni2 N2 90.64(11) 3 3 ?
O8 Ni2 N2 90.02(12) . 3 ?
O8 Ni2 N2 89.98(12) 3 3 ?
N2 Ni2 N2 180.0 . 3 ?
C7 O2 Ni1 90.33(17) . . ?
C7 O1 Ni1 87.16(17) . . ?
C14 N1 C10 117.6(3) . . ?
C14 N1 Ni1 123.8(2) . . ?
C10 N1 Ni1 118.5(2) . . ?
C2 C1 C6 119.7(3) . . ?
C2 C1 C7 119.9(3) . . ?
C6 C1 C7 120.4(3) . . ?
C25 N4 C26 114.7(3) . . ?
N5 C26 N4 125.0(3) . . ?
N5 C26 C17 118.0(3) . . ?
N4 C26 C17 117.0(3) . . ?
C27 N5 C26 115.0(3) . . ?
C25 N6 C27 114.9(3) . . ?
O2 C7 O1 120.3(3) . . ?
O2 C7 C1 120.3(3) . . ?
O1 C7 C1 119.4(3) . . ?
O2 C7 Ni1 58.98(15) . . ?
O1 C7 Ni1 61.46(15) . . ?
C1 C7 Ni1 175.0(2) . . ?
C5 C6 C1 120.2(3) . . ?
C15 N2 C19 116.8(3) . . ?
C15 N2 Ni2 121.9(2) . . ?
C19 N2 Ni2 121.3(2) . . ?
C5 C4 C3 120.5(3) . . ?
C16 C17 C18 117.9(3) . . ?
C16 C17 C26 121.5(3) . . ?
C18 C17 C26 120.6(3) . . ?
N5 C27 N6 125.1(3) . . ?
N5 C27 C22 118.3(3) . . ?
N6 C27 C22 116.5(3) . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 C9 119.5(3) . . ?
C6 C5 C9 121.0(3) . . ?
C11 C12 C13 118.0(3) . . ?
C11 C12 C25 121.0(3) . . ?
C13 C12 C25 121.0(3) . . ?
C3 C2 C1 120.5(3) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 C8 120.7(3) . . ?
C4 C3 C8 119.7(3) . . ?
C14 C13 C12 119.3(3) . . ?
N6 C25 N4 125.2(3) . . ?
N6 C25 C12 117.6(3) . . ?
N4 C25 C12 117.1(3) . . ?
C15 C16 C17 119.6(3) . . ?
N2 C15 C16 123.4(3) . . ?
O5 C9 O6 124.6(3) . . ?
O5 C9 C5 117.5(3) . . ?
O6 C9 C5 117.8(3) . . ?
C10 C11 C12 119.1(3) . . ?
N1 C10 C11 123.2(3) . . ?
C19 C18 C17 118.6(3) . . ?
C20 C21 C22 119.5(3) . . ?
C23 C22 C21 117.2(3) . . ?
C23 C22 C27 122.0(3) . . ?
C21 C22 C27 120.8(3) . . ?
N1 C14 C13 122.8(3) . . ?
N2 C19 C18 123.7(3) . . ?
C24 C23 C22 119.6(3) . . ?
N3 C24 C23 123.5(3) . . ?
N3 C20 C21 123.3(3) . . ?
C24 N3 C20 116.9(3) . . ?
C24 N3 Ni1 126.3(2) . 2_546 ?
C20 N3 Ni1 116.7(2) . 2_546 ?
O3 C8 O4 126.1(3) . . ?
O3 C8 C3 118.3(3) . . ?
O4 C8 C3 115.6(3) . . ?
C8 O4 Ni1 127.0(2) . 1_455 ?

_refine_diff_density_max         0.852
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.083

