# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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 2130882'
loop_
_audit_author_name
_audit_author_address
'LIANG ZHAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-12-25 deposited with the CCDC.	2022-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H43 N3 Ni O12'
_chemical_formula_weight         828.49

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/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                   18.944(10)
_cell_length_b                   26.245(14)
_cell_length_c                   7.887(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.763(12)
_cell_angle_gamma                90
_cell_volume                     3839(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9819
_cell_measurement_theta_min      2.574
_cell_measurement_theta_max      27.464

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.575
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36985
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.574
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6753
_reflns_number_gt                5244
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0958P)²+4.1084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6753
_refine_ls_number_parameters     518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.82731(2) 0.68192(2) 1.44947(7) 0.04596(18) Uani 1 1 d . . . . .
N1 N 0.39723(15) 0.68017(12) 0.8834(4) 0.0444(7) Uani 1 1 d . . . . .
O1 O 0.71852(13) 0.68470(9) 1.3463(4) 0.0469(6) Uani 1 1 d . . . . .
O2 O 0.69814(14) 0.76820(10) 1.3058(4) 0.0531(7) Uani 1 1 d . . . . .
O3 O -0.05665(14) 0.68128(10) 1.5065(4) 0.0501(6) Uani 1 1 d . . . . .
O4 O -0.12059(14) 0.68636(10) 1.2426(4) 0.0507(7) Uani 1 1 d . . . . .
O5 O 0.39887(16) 0.46146(12) -0.2627(4) 0.0618(8) Uani 1 1 d . . . . .
O6 O 0.28895(15) 0.49679(11) -0.3337(4) 0.0566(7) Uani 1 1 d . . . . .
H6 H 0.288963 0.483228 -0.430154 0.085 Uiso 1 1 calc R U . . .
O7 O 0.26229(13) 0.65096(11) 0.6845(3) 0.0511(7) Uani 1 1 d . . . . .
C1 C 0.67913(18) 0.72234(14) 1.2871(5) 0.0415(8) Uani 1 1 d . . . . .
C2 C 0.60392(18) 0.71106(13) 1.1873(5) 0.0387(8) Uani 1 1 d . . . . .
C3 C 0.56333(19) 0.74923(14) 1.0921(5) 0.0442(8) Uani 1 1 d . . . . .
H3 H 0.582519 0.782718 1.094056 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4956(2) 0.73942(14) 0.9947(5) 0.0470(9) Uani 1 1 d . . . . .
H4 H 0.468647 0.765955 0.929686 0.056 Uiso 1 1 calc R U . . .
C5 C 0.46696(19) 0.69076(14) 0.9919(5) 0.0417(8) Uani 1 1 d . . . . .
C6 C 0.50624(19) 0.65261(14) 1.0902(5) 0.0439(8) Uani 1 1 d . . . . .
H6A H 0.486172 0.619466 1.091236 0.053 Uiso 1 1 calc R U . . .
C7 C 0.57453(19) 0.66244(14) 1.1868(5) 0.0433(8) Uani 1 1 d . . . . .
H7 H 0.601309 0.635994 1.252855 0.052 Uiso 1 1 calc R U . . .
C8 C 0.33412(18) 0.68586(13) 0.9493(5) 0.0413(8) Uani 1 1 d . . . . .
C9 C 0.33318(19) 0.70582(14) 1.1112(5) 0.0447(9) Uani 1 1 d . . . . .
H9 H 0.376884 0.717704 1.181467 0.054 Uiso 1 1 calc R U . . .
C10 C 0.26993(19) 0.70886(14) 1.1731(5) 0.0443(8) Uani 1 1 d . . . . .
H10 H 0.271364 0.723118 1.284511 0.053 Uiso 1 1 calc R U . . .
C11 C 0.20425(19) 0.69163(13) 1.0770(5) 0.0435(8) Uani 1 1 d . . . . .
C12 C 0.20504(19) 0.67264(14) 0.9108(5) 0.0438(8) Uani 1 1 d . . . . .
H12 H 0.161278 0.661370 0.839231 0.053 Uiso 1 1 calc R U . . .
C13 C 0.26779(18) 0.67006(14) 0.8500(5) 0.0404(8) Uani 1 1 d . . . . .
C14 C 0.13672(19) 0.69166(13) 1.1450(5) 0.0426(8) Uani 1 1 d . . . . .
C15 C 0.1389(2) 0.69008(14) 1.3234(5) 0.0472(9) Uani 1 1 d . . . . .
H15 H 0.184131 0.690200 1.401959 0.057 Uiso 1 1 calc R U . . .
C16 C 0.0760(2) 0.68834(14) 1.3871(5) 0.0475(9) Uani 1 1 d . . . . .
H16 H 0.079185 0.687452 1.508832 0.057 Uiso 1 1 calc R U . . .
C17 C 0.0086(2) 0.68786(13) 1.2782(5) 0.0455(9) Uani 1 1 d . . . . .
C18 C 0.0060(2) 0.69012(14) 1.1004(5) 0.0469(9) Uani 1 1 d . . . . .
H18 H -0.039443 0.690308 1.022677 0.056 Uiso 1 1 calc R U . . .
C19 C 0.0684(2) 0.69208(14) 1.0351(5) 0.0473(9) Uani 1 1 d . . . . .
H19 H 0.064915 0.693752 0.913374 0.057 Uiso 1 1 calc R U . . .
C20 C -0.0590(2) 0.68532(14) 1.3477(5) 0.0464(9) Uani 1 1 d . . . . .
C21 C 0.39383(19) 0.65083(14) 0.7332(5) 0.0420(8) Uani 1 1 d . . . . .
C22 C 0.45450(19) 0.63559(16) 0.6720(5) 0.0485(9) Uani 1 1 d . . . . .
H22 H 0.501111 0.644827 0.734207 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4477(2) 0.60708(16) 0.5213(5) 0.0507(9) Uani 1 1 d . . . . .
H23 H 0.489832 0.597314 0.481457 0.061 Uiso 1 1 calc R U . . .
C24 C 0.38010(19) 0.59250(14) 0.4271(5) 0.0455(9) Uani 1 1 d . . . . .
C25 C 0.31983(19) 0.60800(15) 0.4892(5) 0.0448(9) Uani 1 1 d . . . . .
H25 H 0.273166 0.598684 0.427582 0.054 Uiso 1 1 calc R U . . .
C26 C 0.32631(18) 0.63631(14) 0.6370(5) 0.0424(8) Uani 1 1 d . . . . .
C27 C 0.37182(19) 0.56369(14) 0.2626(5) 0.0433(8) Uani 1 1 d . . . . .
C28 C 0.4238(2) 0.52903(15) 0.2328(5) 0.0490(9) Uani 1 1 d . . . . .
H28 H 0.464653 0.522167 0.321856 0.059 Uiso 1 1 calc R U . . .
C29 C 0.4166(2) 0.50456(15) 0.0748(5) 0.0481(9) Uani 1 1 d . . . . .
H29 H 0.452777 0.481424 0.056036 0.058 Uiso 1 1 calc R U . . .
C30 C 0.3569(2) 0.51344(14) -0.0568(5) 0.0444(8) Uani 1 1 d . . . . .
C31 C 0.3041(2) 0.54689(14) -0.0261(5) 0.0481(9) Uani 1 1 d . . . . .
H31 H 0.262491 0.552816 -0.113847 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3117(2) 0.57155(14) 0.1310(5) 0.0475(9) Uani 1 1 d . . . . .
H32 H 0.275124 0.594369 0.149730 0.057 Uiso 1 1 calc R U . . .
C33 C 0.3516(2) 0.48800(14) -0.2274(5) 0.0485(9) Uani 1 1 d . . . . .
O01 O -0.05585(15) 0.56268(12) 0.3587(5) 0.0663(8) Uani 1 1 d . . . . .
N01 N 0.0629(2) 0.55457(17) 0.4052(11) 0.114(2) Uani 1 1 d . . . . .
C01 C 0.0123(4) 0.5697(2) 0.6532(8) 0.0952(19) Uani 1 1 d . . . . .
H01A H 0.063501 0.567714 0.708483 0.143 Uiso 1 1 calc R U . . .
H01B H -0.006671 0.603199 0.675567 0.143 Uiso 1 1 calc R U . . .
H01C H -0.014377 0.543093 0.700744 0.143 Uiso 1 1 calc R U . . .
C02 C 0.0036(3) 0.56182(17) 0.4556(9) 0.0832(17) Uani 1 1 d . . . . .
C03 C 0.1345(3) 0.5495(3) 0.5206(13) 0.141(4) Uani 1 1 d . . . . .
H03A H 0.171149 0.544231 0.450763 0.211 Uiso 1 1 calc R U . . .
H03B H 0.145625 0.580683 0.589442 0.211 Uiso 1 1 calc R U . . .
H03C H 0.134279 0.520388 0.598115 0.211 Uiso 1 1 calc R U . . .
C04 C 0.0573(4) 0.5524(2) 0.2126(11) 0.108(2) Uani 1 1 d . . . . .
H04A H 0.105216 0.546765 0.187460 0.161 Uiso 1 1 calc R U . . .
H04B H 0.025217 0.524409 0.164138 0.161 Uiso 1 1 calc R U . . .
H04C H 0.037683 0.584676 0.160656 0.161 Uiso 1 1 calc R U . . .
O02 O 0.24659(16) 0.45397(11) 0.3609(4) 0.0574(7) Uani 1 1 d . . . . .
N02 N 0.2484(2) 0.41945(14) 0.1035(5) 0.0599(9) Uani 1 1 d . . . . .
C05 C 0.3512(2) 0.40395(17) 0.3378(6) 0.0609(11) Uani 1 1 d . . . . .
H05A H 0.367731 0.384982 0.246242 0.091 Uiso 1 1 calc R U . . .
H05B H 0.385968 0.430863 0.381749 0.091 Uiso 1 1 calc R U . . .
H05C H 0.346900 0.380705 0.432429 0.091 Uiso 1 1 calc R U . . .
C06 C 0.2789(2) 0.42743(15) 0.2658(6) 0.0546(10) Uani 1 1 d . . . . .
C07 C 0.1769(3) 0.4409(2) 0.0338(6) 0.0770(14) Uani 1 1 d . . . . .
H07A H 0.161862 0.431456 -0.088495 0.116 Uiso 1 1 calc R U . . .
H07B H 0.142124 0.427396 0.098900 0.116 Uiso 1 1 calc R U . . .
H07C H 0.178885 0.478072 0.044363 0.116 Uiso 1 1 calc R U . . .
C08 C 0.2809(3) 0.38721(17) -0.0115(6) 0.0678(13) Uani 1 1 d . . . . .
H08A H 0.249416 0.386377 -0.126636 0.102 Uiso 1 1 calc R U . . .
H08B H 0.328036 0.401123 -0.020416 0.102 Uiso 1 1 calc R U . . .
H08C H 0.287060 0.352576 0.035612 0.102 Uiso 1 1 calc R U . . .
O1W O 0.80398(15) 0.67519(11) 1.6893(4) 0.0554(7) Uani 1 1 d . . . . .
H1WA H 0.831126 0.696013 1.760700 0.083 Uiso 1 1 d R U . . .
H1WB H 0.816601 0.644964 1.730685 0.083 Uiso 1 1 d R U . . .
O2W O 0.82393(14) 0.60478(10) 1.4239(4) 0.0534(7) Uani 1 1 d . . . . .
H2WA H 0.865495 0.593836 1.408399 0.080 Uiso 1 1 d R U . . .
H2WB H 0.819050 0.591106 1.521388 0.080 Uiso 1 1 d R U . . .
O3W O 0.83106(14) 0.76003(10) 1.4669(4) 0.0510(6) Uani 1 1 d . . . . .
H3WA H 0.788093 0.772412 1.429096 0.077 Uiso 1 1 d R U . . .
H3WB H 0.841662 0.768892 1.575560 0.077 Uiso 1 1 d 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 O2W 2.034(3) . ?
Ni1 O1W 2.036(3) . ?
Ni1 O3W 2.055(3) . ?
Ni1 O1 2.057(3) . ?
Ni1 O4 2.075(3) 1_655 ?
Ni1 O3 2.152(3) 1_655 ?
Ni1 C20 2.449(4) 1_655 ?
N1 C21 1.403(5) . ?
N1 C8 1.405(5) . ?
N1 C5 1.447(5) . ?
O1 C1 1.268(4) . ?
O2 C1 1.257(4) . ?
O3 C20 1.249(5) . ?
O4 C20 1.287(5) . ?
O5 C33 1.210(5) . ?
O6 C33 1.327(5) . ?
O6 H6 0.8400 . ?
O7 C13 1.382(4) . ?
O7 C26 1.394(4) . ?
C1 C2 1.510(5) . ?
C2 C3 1.387(5) . ?
C2 C7 1.392(5) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(5) . ?
C6 C7 1.385(5) . ?
C6 H6A 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.384(5) . ?
C8 C13 1.401(5) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(5) . ?
C11 C14 1.485(5) . ?
C12 C13 1.371(5) . ?
C12 H12 0.9500 . ?
C14 C15 1.400(6) . ?
C14 C19 1.404(5) . ?
C15 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(6) . ?
C17 C20 1.494(5) . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.393(5) . ?
C21 C26 1.401(5) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(5) . ?
C24 C27 1.482(5) . ?
C25 C26 1.366(5) . ?
C25 H25 0.9500 . ?
C27 C32 1.391(5) . ?
C27 C28 1.396(5) . ?
C28 C29 1.383(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(5) . ?
C30 C33 1.487(5) . ?
C31 C32 1.379(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
O01 C02 1.226(6) . ?
N01 C02 1.278(7) . ?
N01 C03 1.478(8) . ?
N01 C04 1.502(9) . ?
C01 C02 1.547(9) . ?
C01 H01A 0.9800 . ?
C01 H01B 0.9800 . ?
C01 H01C 0.9800 . ?
C03 H03A 0.9800 . ?
C03 H03B 0.9800 . ?
C03 H03C 0.9800 . ?
C04 H04A 0.9800 . ?
C04 H04B 0.9800 . ?
C04 H04C 0.9800 . ?
O02 C06 1.270(5) . ?
N02 C06 1.309(6) . ?
N02 C08 1.465(5) . ?
N02 C07 1.466(6) . ?
C05 C06 1.502(6) . ?
C05 H05A 0.9800 . ?
C05 H05B 0.9800 . ?
C05 H05C 0.9800 . ?
C07 H07A 0.9800 . ?
C07 H07B 0.9800 . ?
C07 H07C 0.9800 . ?
C08 H08A 0.9800 . ?
C08 H08B 0.9800 . ?
C08 H08C 0.9800 . ?
O1W H1WA 0.8727 . ?
O1W H1WB 0.8724 . ?
O2W H2WA 0.8700 . ?
O2W H2WB 0.8702 . ?
O3W H3WA 0.8707 . ?
O3W H3WB 0.8710 . ?

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
O2W Ni1 O1W 89.85(12) . . ?
O2W Ni1 O3W 178.11(12) . . ?
O1W Ni1 O3W 92.03(11) . . ?
O2W Ni1 O1 89.27(10) . . ?
O1W Ni1 O1 88.91(12) . . ?
O3W Ni1 O1 90.53(10) . . ?
O2W Ni1 O4 89.34(11) . 1_655 ?
O1W Ni1 O4 164.46(11) . 1_655 ?
O3W Ni1 O4 88.91(11) . 1_655 ?
O1 Ni1 O4 106.60(12) . 1_655 ?
O2W Ni1 O3 91.33(10) . 1_655 ?
O1W Ni1 O3 102.19(12) . 1_655 ?
O3W Ni1 O3 88.50(10) . 1_655 ?
O1 Ni1 O3 168.89(11) . 1_655 ?
O4 Ni1 O3 62.32(11) 1_655 1_655 ?
O2W Ni1 C20 90.91(12) . 1_655 ?
O1W Ni1 C20 132.82(13) . 1_655 ?
O3W Ni1 C20 87.98(11) . 1_655 ?
O1 Ni1 C20 138.27(13) . 1_655 ?
O4 Ni1 C20 31.70(12) 1_655 1_655 ?
O3 Ni1 C20 30.63(12) 1_655 1_655 ?
C21 N1 C8 118.3(3) . . ?
C21 N1 C5 118.9(3) . . ?
C8 N1 C5 120.3(3) . . ?
C1 O1 Ni1 129.8(2) . . ?
C20 O3 Ni1 87.9(2) . 1_455 ?
C20 O4 Ni1 90.4(2) . 1_455 ?
C33 O6 H6 109.5 . . ?
C13 O7 C26 116.8(3) . . ?
O2 C1 O1 124.8(3) . . ?
O2 C1 C2 117.8(3) . . ?
O1 C1 C2 117.5(3) . . ?
C3 C2 C7 118.9(3) . . ?
C3 C2 C1 120.1(3) . . ?
C7 C2 C1 121.0(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 N1 119.6(3) . . ?
C6 C5 N1 120.9(3) . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C6 C7 C2 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C13 116.7(3) . . ?
C9 C8 N1 123.6(3) . . ?
C13 C8 N1 119.7(3) . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 122.0(4) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 116.4(3) . . ?
C10 C11 C14 122.8(4) . . ?
C12 C11 C14 120.7(3) . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 O7 116.4(3) . . ?
C12 C13 C8 122.2(3) . . ?
O7 C13 C8 121.4(3) . . ?
C15 C14 C19 117.1(3) . . ?
C15 C14 C11 120.9(3) . . ?
C19 C14 C11 122.1(4) . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 121.8(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 117.5(4) . . ?
C16 C17 C20 121.6(4) . . ?
C18 C17 C20 120.9(4) . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 121.3(4) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
O3 C20 O4 119.3(4) . . ?
O3 C20 C17 120.9(4) . . ?
O4 C20 C17 119.7(4) . . ?
O3 C20 Ni1 61.4(2) . 1_455 ?
O4 C20 Ni1 57.9(2) . 1_455 ?
C17 C20 Ni1 177.6(3) . 1_455 ?
C22 C21 C26 117.5(3) . . ?
C22 C21 N1 123.4(3) . . ?
C26 C21 N1 119.1(3) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 117.5(4) . . ?
C25 C24 C27 120.6(3) . . ?
C23 C24 C27 121.8(3) . . ?
C26 C25 C24 121.5(3) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 O7 116.6(3) . . ?
C25 C26 C21 121.6(3) . . ?
O7 C26 C21 121.9(3) . . ?
C32 C27 C28 118.0(3) . . ?
C32 C27 C24 120.1(3) . . ?
C28 C27 C24 121.8(3) . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 118.8(4) . . ?
C31 C30 C33 121.6(3) . . ?
C29 C30 C33 119.7(3) . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 121.4(4) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
O5 C33 O6 124.3(4) . . ?
O5 C33 C30 123.4(4) . . ?
O6 C33 C30 112.4(3) . . ?
C02 N01 C03 125.2(8) . . ?
C02 N01 C04 115.8(6) . . ?
C03 N01 C04 119.1(7) . . ?
C02 C01 H01A 109.5 . . ?
C02 C01 H01B 109.5 . . ?
H01A C01 H01B 109.5 . . ?
C02 C01 H01C 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
O01 C02 N01 124.2(7) . . ?
O01 C02 C01 121.4(5) . . ?
N01 C02 C01 114.4(6) . . ?
N01 C03 H03A 109.5 . . ?
N01 C03 H03B 109.5 . . ?
H03A C03 H03B 109.5 . . ?
N01 C03 H03C 109.5 . . ?
H03A C03 H03C 109.5 . . ?
H03B C03 H03C 109.5 . . ?
N01 C04 H04A 109.5 . . ?
N01 C04 H04B 109.5 . . ?
H04A C04 H04B 109.5 . . ?
N01 C04 H04C 109.5 . . ?
H04A C04 H04C 109.5 . . ?
H04B C04 H04C 109.5 . . ?
C06 N02 C08 122.7(4) . . ?
C06 N02 C07 119.7(4) . . ?
C08 N02 C07 117.5(4) . . ?
C06 C05 H05A 109.5 . . ?
C06 C05 H05B 109.5 . . ?
H05A C05 H05B 109.5 . . ?
C06 C05 H05C 109.5 . . ?
H05A C05 H05C 109.5 . . ?
H05B C05 H05C 109.5 . . ?
O02 C06 N02 119.7(4) . . ?
O02 C06 C05 120.9(4) . . ?
N02 C06 C05 119.4(4) . . ?
N02 C07 H07A 109.5 . . ?
N02 C07 H07B 109.5 . . ?
H07A C07 H07B 109.5 . . ?
N02 C07 H07C 109.5 . . ?
H07A C07 H07C 109.5 . . ?
H07B C07 H07C 109.5 . . ?
N02 C08 H08A 109.5 . . ?
N02 C08 H08B 109.5 . . ?
H08A C08 H08B 109.5 . . ?
N02 C08 H08C 109.5 . . ?
H08A C08 H08C 109.5 . . ?
H08B C08 H08C 109.5 . . ?
Ni1 O1W H1WA 109.5 . . ?
Ni1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 104.4 . . ?
Ni1 O2W H2WA 109.3 . . ?
Ni1 O2W H2WB 109.2 . . ?
H2WA O2W H2WB 104.5 . . ?
Ni1 O3W H3WA 109.4 . . ?
Ni1 O3W H3WB 109.3 . . ?
H3WA O3W H3WB 104.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 O2 -12.1(6) . . . . ?
Ni1 O1 C1 C2 168.0(2) . . . . ?
O2 C1 C2 C3 12.3(5) . . . . ?
O1 C1 C2 C3 -167.8(3) . . . . ?
O2 C1 C2 C7 -168.6(3) . . . . ?
O1 C1 C2 C7 11.3(5) . . . . ?
C7 C2 C3 C4 -1.6(6) . . . . ?
C1 C2 C3 C4 177.5(3) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 C6 1.3(6) . . . . ?
C3 C4 C5 N1 -177.3(3) . . . . ?
C21 N1 C5 C4 107.6(4) . . . . ?
C8 N1 C5 C4 -90.5(4) . . . . ?
C21 N1 C5 C6 -70.9(5) . . . . ?
C8 N1 C5 C6 90.9(4) . . . . ?
C4 C5 C6 C7 -1.9(6) . . . . ?
N1 C5 C6 C7 176.7(3) . . . . ?
C5 C6 C7 C2 0.7(6) . . . . ?
C3 C2 C7 C6 1.0(5) . . . . ?
C1 C2 C7 C6 -178.1(3) . . . . ?
C21 N1 C8 C9 168.0(3) . . . . ?
C5 N1 C8 C9 6.1(5) . . . . ?
C21 N1 C8 C13 -10.9(5) . . . . ?
C5 N1 C8 C13 -172.8(3) . . . . ?
C13 C8 C9 C10 1.4(5) . . . . ?
N1 C8 C9 C10 -177.5(3) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 C12 -2.2(6) . . . . ?
C9 C10 C11 C14 176.2(3) . . . . ?
C10 C11 C12 C13 1.8(5) . . . . ?
C14 C11 C12 C13 -176.7(3) . . . . ?
C11 C12 C13 O7 -179.7(3) . . . . ?
C11 C12 C13 C8 0.3(6) . . . . ?
C26 O7 C13 C12 -164.6(3) . . . . ?
C26 O7 C13 C8 15.5(5) . . . . ?
C9 C8 C13 C12 -1.9(5) . . . . ?
N1 C8 C13 C12 177.1(3) . . . . ?
C9 C8 C13 O7 178.1(3) . . . . ?
N1 C8 C13 O7 -3.0(5) . . . . ?
C10 C11 C14 C15 -24.7(5) . . . . ?
C12 C11 C14 C15 153.6(4) . . . . ?
C10 C11 C14 C19 156.8(4) . . . . ?
C12 C11 C14 C19 -24.9(5) . . . . ?
C19 C14 C15 C16 0.8(5) . . . . ?
C11 C14 C15 C16 -177.8(3) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C15 C16 C17 C20 179.2(3) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C20 C17 C18 C19 -179.5(3) . . . . ?
C17 C18 C19 C14 0.3(6) . . . . ?
C15 C14 C19 C18 -1.1(5) . . . . ?
C11 C14 C19 C18 177.5(3) . . . . ?
Ni1 O3 C20 O4 -1.6(3) 1_455 . . . ?
Ni1 O3 C20 C17 179.7(3) 1_455 . . . ?
Ni1 O4 C20 O3 1.7(4) 1_455 . . . ?
Ni1 O4 C20 C17 -179.6(3) 1_455 . . . ?
C16 C17 C20 O3 -3.2(5) . . . . ?
C18 C17 C20 O3 177.2(3) . . . . ?
C16 C17 C20 O4 178.1(3) . . . . ?
C18 C17 C20 O4 -1.6(5) . . . . ?
C8 N1 C21 C22 -169.2(4) . . . . ?
C5 N1 C21 C22 -7.0(5) . . . . ?
C8 N1 C21 C26 11.7(5) . . . . ?
C5 N1 C21 C26 173.8(3) . . . . ?
C26 C21 C22 C23 0.0(6) . . . . ?
N1 C21 C22 C23 -179.2(4) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C22 C23 C24 C27 177.7(4) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C27 C24 C25 C26 -177.4(4) . . . . ?
C24 C25 C26 O7 178.2(3) . . . . ?
C24 C25 C26 C21 -0.3(6) . . . . ?
C13 O7 C26 C25 166.8(3) . . . . ?
C13 O7 C26 C21 -14.6(5) . . . . ?
C22 C21 C26 C25 0.4(6) . . . . ?
N1 C21 C26 C25 179.6(3) . . . . ?
C22 C21 C26 O7 -178.0(3) . . . . ?
N1 C21 C26 O7 1.2(5) . . . . ?
C25 C24 C27 C32 30.4(5) . . . . ?
C23 C24 C27 C32 -146.7(4) . . . . ?
C25 C24 C27 C28 -150.9(4) . . . . ?
C23 C24 C27 C28 32.0(6) . . . . ?
C32 C27 C28 C29 2.0(6) . . . . ?
C24 C27 C28 C29 -176.7(4) . . . . ?
C27 C28 C29 C30 -0.8(6) . . . . ?
C28 C29 C30 C31 -0.8(6) . . . . ?
C28 C29 C30 C33 177.9(4) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
C33 C30 C31 C32 -177.4(4) . . . . ?
C30 C31 C32 C27 -0.2(6) . . . . ?
C28 C27 C32 C31 -1.5(6) . . . . ?
C24 C27 C32 C31 177.2(4) . . . . ?
C31 C30 C33 O5 174.7(4) . . . . ?
C29 C30 C33 O5 -4.0(6) . . . . ?
C31 C30 C33 O6 -6.8(5) . . . . ?
C29 C30 C33 O6 174.5(3) . . . . ?
C03 N01 C02 O01 -175.2(5) . . . . ?
C04 N01 C02 O01 6.3(8) . . . . ?
C03 N01 C02 C01 4.8(7) . . . . ?
C04 N01 C02 C01 -173.7(5) . . . . ?
C08 N02 C06 O02 -176.9(4) . . . . ?
C07 N02 C06 O02 -0.5(6) . . . . ?
C08 N02 C06 C05 1.6(6) . . . . ?
C07 N02 C06 C05 178.0(4) . . . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2130883'
loop_
_audit_author_name
_audit_author_address
'LIANG ZHAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-12-25 deposited with the CCDC.	2022-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 N2 Ni4 O19'
_chemical_formula_weight         1107.57

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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

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

_cell_length_a                   53.975(5)
_cell_length_b                   16.2783(16)
_cell_length_c                   18.3050(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16083(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9749
_cell_measurement_theta_min      2.4965
_cell_measurement_theta_max      27.393

_exptl_crystal_description       bolck
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.915
_exptl_crystal_F_000             4528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.967
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            120702
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14126
_reflns_number_gt                13357
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+4.2219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.347(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14126
_refine_ls_number_parameters     610
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.104
_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 0.34628(2) 0.66096(4) 0.51215(3) 0.02487(14) Uani 1 1 d . . . . .
Ni2 Ni 0.38280(2) 0.52664(5) 0.55360(3) 0.03768(18) Uani 1 1 d . . . . .
Ni3 Ni 0.38491(2) 0.18139(4) -0.15262(3) 0.03180(16) Uani 1 1 d . . . . .
Ni4 Ni 0.15344(2) 0.55180(4) 0.88799(3) 0.02835(15) Uani 1 1 d . . . . .
N1 N 0.30725(6) 0.6099(2) 0.9430(2) 0.0244(7) Uani 1 1 d . U . . .
N2 N 0.46794(7) 0.3460(3) 0.2061(2) 0.0483(13) Uani 1 1 d . . . . .
O1 O 0.34017(6) 0.64923(18) 0.61568(16) 0.0259(7) Uani 1 1 d . . . . .
O2 O 0.36636(6) 0.5467(2) 0.64821(17) 0.0444(10) Uani 1 1 d . . . . .
O3 O 0.19110(5) 0.5631(2) 0.89723(17) 0.0325(7) Uani 1 1 d . . . . .
O4 O 0.19040(5) 0.6519(2) 0.99160(15) 0.0299(8) Uani 1 1 d . . . . .
O5 O 0.34020(6) 0.5669(2) 1.27561(17) 0.0355(8) Uani 1 1 d . . . . .
O6 O 0.36980(5) 0.6580(2) 1.24380(16) 0.0412(10) Uani 1 1 d . . . . .
O7 O 0.40327(6) 0.4970(3) 0.46255(18) 0.0494(10) Uani 1 1 d . . . . .
O8 O 0.38501(6) 0.5511(2) 0.36758(18) 0.0374(9) Uani 1 1 d . . . . .
O9 O 0.40396(5) 0.2140(2) -0.06586(16) 0.0373(9) Uani 1 1 d . . . . .
O10 O 0.38462(5) 0.1532(2) 0.02647(15) 0.0279(7) Uani 1 1 d . . . . .
O11 O 0.57534(10) 0.1964(4) 0.2590(4) 0.123(3) Uani 1 1 d . . . . .
O12 O 0.58113(6) 0.3224(2) 0.29592(19) 0.0394(9) Uani 1 1 d . . . . .
C1 C 0.35036(8) 0.5970(3) 0.6637(2) 0.0297(11) Uani 1 1 d . . . . .
C2 C 0.34093(8) 0.6039(3) 0.7429(2) 0.0237(9) Uani 1 1 d . U . . .
C3 C 0.32166(9) 0.6597(3) 0.7576(3) 0.0385(13) Uani 1 1 d . . . . .
H3 H 0.316529 0.698598 0.722001 0.046 Uiso 1 1 calc R U . . .
C4 C 0.31094(8) 0.6562(3) 0.8222(2) 0.0336(12) Uani 1 1 d . . . . .
H4 H 0.296369 0.687577 0.830638 0.040 Uiso 1 1 calc R U . . .
C5 C 0.32005(7) 0.6096(3) 0.8765(2) 0.0254(10) Uani 1 1 d . . . . .
C6 C 0.34135(9) 0.5681(3) 0.8652(3) 0.0330(11) Uani 1 1 d . . . . .
H6 H 0.349884 0.543785 0.905081 0.040 Uiso 1 1 calc R U . . .
C7 C 0.35036(8) 0.5616(3) 0.7971(3) 0.0349(12) Uani 1 1 d . . . . .
H7 H 0.363867 0.525650 0.788056 0.042 Uiso 1 1 calc R U . . .
C8 C 0.20177(7) 0.6089(3) 0.9480(2) 0.0243(8) Uani 1 1 d . U . . .
C9 C 0.22961(7) 0.6083(3) 0.9451(2) 0.0240(9) Uani 1 1 d . . . . .
C10 C 0.24232(8) 0.6547(3) 0.9935(2) 0.0310(11) Uani 1 1 d . . . . .
H10 H 0.233194 0.685443 1.028472 0.037 Uiso 1 1 calc R U . . .
C11 C 0.26859(8) 0.6600(3) 0.9950(2) 0.0291(11) Uani 1 1 d . . . . .
H11 H 0.276996 0.695235 1.028161 0.035 Uiso 1 1 calc R U . . .
C12 C 0.28160(7) 0.6101(3) 0.9445(2) 0.0245(9) Uani 1 1 d . . . . .
C13 C 0.26776(9) 0.5614(4) 0.8975(3) 0.0408(13) Uani 1 1 d . . . . .
H13 H 0.276365 0.527008 0.864159 0.049 Uiso 1 1 calc R U . . .
C14 C 0.24349(8) 0.5602(3) 0.8966(3) 0.0338(11) Uani 1 1 d . . . . .
H14 H 0.235151 0.526011 0.862473 0.041 Uiso 1 1 calc R U . . .
C15 C 0.35072(9) 0.6045(3) 1.2288(3) 0.0313(11) Uani 1 1 d . U . . .
C16 C 0.34128(8) 0.6023(3) 1.1569(2) 0.0280(10) Uani 1 1 d . U . . .
C17 C 0.35262(8) 0.6537(3) 1.0990(2) 0.0260(10) Uani 1 1 d . U . . .
H17 H 0.367594 0.682785 1.107699 0.031 Uiso 1 1 calc R U . . .
C18 C 0.34026(9) 0.6587(3) 1.0283(2) 0.0308(11) Uani 1 1 d . . . . .
H18 H 0.345500 0.697711 0.992920 0.037 Uiso 1 1 calc R U . . .
C19 C 0.32009(8) 0.6039(3) 1.0125(2) 0.0320(11) Uani 1 1 d . . . . .
C20 C 0.31058(9) 0.5554(3) 1.0697(3) 0.0346(11) Uani 1 1 d . . . . .
H20 H 0.296640 0.520952 1.061735 0.041 Uiso 1 1 calc R U . . .
C21 C 0.32191(8) 0.5586(3) 1.1383(2) 0.0357(13) Uani 1 1 d . . . . .
H21 H 0.314785 0.525414 1.175492 0.043 Uiso 1 1 calc R U . . .
C22 C 0.40245(8) 0.5133(3) 0.3950(3) 0.0361(12) Uani 1 1 d . . . . .
C23 C 0.42099(9) 0.4794(4) 0.3453(3) 0.0420(14) Uani 1 1 d . . . . .
C24 C 0.44006(8) 0.4275(3) 0.3773(2) 0.0366(12) Uani 1 1 d . . . . .
H24 H 0.441371 0.420388 0.428679 0.044 Uiso 1 1 calc R U . . .
C25 C 0.45660(9) 0.3880(4) 0.3285(3) 0.0446(14) Uani 1 1 d . . . . .
H25 H 0.470361 0.358655 0.347646 0.053 Uiso 1 1 calc R U . . .
C26 C 0.45331(8) 0.3910(4) 0.2555(3) 0.0386(13) Uani 1 1 d . . . . .
C27 C 0.43568(9) 0.4452(3) 0.2269(3) 0.0363(11) Uani 1 1 d . U . . .
H27 H 0.435396 0.459090 0.176511 0.044 Uiso 1 1 calc R U . . .
C28 C 0.41839(9) 0.4780(4) 0.2765(3) 0.0430(14) Uani 1 1 d . . . . .
H28 H 0.403637 0.500966 0.256916 0.052 Uiso 1 1 calc R U . . .
C29 C 0.40126(8) 0.1968(3) -0.0010(3) 0.0316(11) Uani 1 1 d . U . . .
C30 C 0.42002(8) 0.2313(3) 0.0522(3) 0.0384(12) Uani 1 1 d . . . . .
C31 C 0.41474(9) 0.2194(3) 0.1294(3) 0.0371(12) Uani 1 1 d . . . . .
H31 H 0.401439 0.186831 0.147253 0.044 Uiso 1 1 calc R U . . .
C32 C 0.43133(10) 0.2610(4) 0.1742(3) 0.0553(17) Uani 1 1 d . . . . .
H32 H 0.427510 0.262143 0.224875 0.066 Uiso 1 1 calc R U . . .
C33 C 0.45189(8) 0.2993(4) 0.1540(3) 0.0396(13) Uani 1 1 d . . . . .
C34 C 0.45750(10) 0.3009(4) 0.0779(3) 0.0557(17) Uani 1 1 d . . . . .
H34 H 0.472075 0.327474 0.060960 0.067 Uiso 1 1 calc R U . . .
C35 C 0.44299(9) 0.2668(4) 0.0332(3) 0.0501(15) Uani 1 1 d . . . . .
H35 H 0.447866 0.264761 -0.016597 0.060 Uiso 1 1 calc R U . . .
C36 C 0.56779(11) 0.2668(4) 0.2692(3) 0.0529(16) Uani 1 1 d . . . . .
C37 C 0.54233(10) 0.2868(4) 0.2473(3) 0.0522(15) Uani 1 1 d . . . . .
C38 C 0.52614(10) 0.2274(4) 0.2132(3) 0.062(2) Uani 1 1 d . . . . .
H38 H 0.531748 0.173147 0.203408 0.074 Uiso 1 1 calc R U . . .
C39 C 0.50296(10) 0.2504(4) 0.1956(3) 0.063(2) Uani 1 1 d . . . . .
H39 H 0.493757 0.215676 0.163956 0.075 Uiso 1 1 calc R U . . .
C40 C 0.49154(8) 0.3217(3) 0.2206(3) 0.0411(13) Uani 1 1 d . . . . .
C41 C 0.50803(8) 0.3789(3) 0.2576(3) 0.0382(12) Uani 1 1 d . . . . .
H41 H 0.501718 0.430960 0.271949 0.046 Uiso 1 1 calc R U . . .
C42 C 0.53182(9) 0.3610(3) 0.2723(3) 0.0416(13) Uani 1 1 d . . . . .
H42 H 0.541601 0.398557 0.299674 0.050 Uiso 1 1 calc R U . . .
O1H O 0.35260(6) 0.6746(2) 0.39971(17) 0.0334(8) Uani 1 1 d . . . . .
H1H H 0.339449 0.708201 0.375491 0.050 Uiso 1 1 calc R U . . .
O2H O 0.35107(5) 0.53882(19) 0.49401(15) 0.0249(7) Uani 1 1 d . U . . .
H2H H 0.337254 0.506139 0.515900 0.037 Uiso 1 1 calc R U . . .
O1W O 0.34490(7) 0.7857(2) 0.52342(19) 0.0481(10) Uani 1 1 d . . . . .
H1WA H 0.350492 0.815712 0.560597 0.072 Uiso 1 1 d R U . . .
H1WB H 0.338510 0.822425 0.492678 0.072 Uiso 1 1 d R U . . .
O2W O 0.37770(8) 0.3992(3) 0.5734(2) 0.0578(11) Uani 1 1 d . . . . .
H2WA H 0.387113 0.366546 0.599896 0.087 Uiso 1 1 d R U . . .
H2WB H 0.365737 0.367143 0.557382 0.087 Uiso 1 1 d R U . . .
O3W O 0.41674(6) 0.5255(3) 0.6069(2) 0.0522(11) Uani 1 1 d . . . . .
H3WA H 0.419895 0.541504 0.651497 0.078 Uiso 1 1 d R U . . .
H3WB H 0.431039 0.509065 0.590072 0.078 Uiso 1 1 d R U . . .
O4W O 0.38123(7) 0.3063(3) -0.1771(2) 0.0507(10) Uani 1 1 d . . . . .
H4WA H 0.394488 0.323484 -0.199503 0.076 Uiso 1 1 d R U . . .
H4WB H 0.380969 0.334092 -0.136443 0.076 Uiso 1 1 d R U . . .
O5W O 0.15595(7) 0.4263(2) 0.86639(18) 0.0427(9) Uani 1 1 d . . . . .
H5WA H 0.169723 0.396796 0.857340 0.064 Uiso 1 1 d R U . . .
H5WB H 0.143668 0.389107 0.864736 0.064 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.933(3) . ?
Ni1 O4 2.020(3) 8_544 ?
Ni1 O2H 2.032(3) . ?
Ni1 O1W 2.042(4) . ?
Ni1 O10 2.090(3) 5 ?
Ni1 O1H 2.098(3) . ?
Ni1 Ni4 2.8849(7) 8_544 ?
Ni2 O2 1.973(3) . ?
Ni2 O2H 2.040(3) . ?
Ni2 O7 2.057(3) . ?
Ni2 O3W 2.076(3) . ?
Ni2 O10 2.121(3) 5 ?
Ni2 O2W 2.124(4) . ?
Ni3 O9 1.965(3) . ?
Ni3 O1H 1.993(3) 5_544 ?
Ni3 O12 2.062(3) 6_654 ?
Ni3 O4W 2.092(4) . ?
Ni3 O6 2.099(3) 5_543 ?
Ni3 O8 2.153(4) 5_544 ?
Ni4 O2H 1.967(3) 8_545 ?
Ni4 O1H 2.036(4) 8_545 ?
Ni4 O3 2.048(3) . ?
Ni4 O5W 2.086(4) . ?
Ni4 O5 2.100(3) 8_544 ?
Ni4 O8 2.109(3) 8_545 ?
N1 C12 1.385(5) . ?
N1 C5 1.400(5) . ?
N1 C19 1.452(6) . ?
N2 C40 1.360(6) . ?
N2 C26 1.407(6) . ?
N2 C33 1.496(6) . ?
O1 C1 1.340(6) . ?
O2 C1 1.224(5) . ?
O3 C8 1.323(6) . ?
O4 C8 1.226(5) . ?
O5 C15 1.195(6) . ?
O6 C15 1.376(6) . ?
O7 C22 1.265(6) . ?
O8 C22 1.232(6) . ?
O9 C29 1.228(6) . ?
O10 C29 1.251(6) . ?
O11 C36 1.230(8) . ?
O12 C36 1.256(7) . ?
C1 C2 1.542(6) . ?
C2 C7 1.310(7) . ?
C2 C3 1.406(7) . ?
C3 C4 1.318(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.343(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.349(6) . ?
C6 C7 1.342(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.504(5) . ?
C9 C10 1.352(6) . ?
C9 C14 1.400(6) . ?
C10 C11 1.420(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.417(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(7) . ?
C13 C14 1.310(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.412(7) . ?
C16 C21 1.310(6) . ?
C16 C17 1.484(6) . ?
C17 C18 1.458(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.436(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(6) . ?
C20 C21 1.398(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.462(6) . ?
C23 C28 1.266(7) . ?
C23 C24 1.455(6) . ?
C24 C25 1.418(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.348(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(7) . ?
C27 C28 1.408(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.513(6) . ?
C30 C35 1.411(7) . ?
C30 C31 1.455(7) . ?
C31 C32 1.390(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.326(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.426(7) . ?
C34 C35 1.261(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.468(8) . ?
C37 C42 1.412(7) . ?
C37 C38 1.445(8) . ?
C38 C39 1.346(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.456(6) . ?
C41 C42 1.344(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O1H H1H 1.0000 . ?
O2H H2H 1.0000 . ?
O1W H1WA 0.8909 . ?
O1W H1WB 0.8910 . ?
O2W H2WA 0.8806 . ?
O2W H2WB 0.8801 . ?
O3W H3WA 0.8733 . ?
O3W H3WB 0.8732 . ?
O4W H4WA 0.8709 . ?
O4W H4WB 0.8705 . ?
O5W H5WA 0.9001 . ?
O5W H5WB 0.8980 . ?

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 O4 90.47(12) . 8_544 ?
O1 Ni1 O2H 94.89(12) . . ?
O4 Ni1 O2H 91.31(13) 8_544 . ?
O1 Ni1 O1W 89.59(13) . . ?
O4 Ni1 O1W 93.18(15) 8_544 . ?
O2H Ni1 O1W 173.63(14) . . ?
O1 Ni1 O10 92.30(12) . 5 ?
O4 Ni1 O10 171.55(13) 8_544 5 ?
O2H Ni1 O10 80.50(12) . 5 ?
O1W Ni1 O10 94.82(14) . 5 ?
O1 Ni1 O1H 179.39(14) . . ?
O4 Ni1 O1H 89.09(12) 8_544 . ?
O2H Ni1 O1H 85.54(12) . . ?
O1W Ni1 O1H 90.01(14) . . ?
O10 Ni1 O1H 88.20(12) 5 . ?
O1 Ni1 Ni4 135.43(9) . 8_544 ?
O4 Ni1 Ni4 79.25(9) 8_544 8_544 ?
O2H Ni1 Ni4 42.95(8) . 8_544 ?
O1W Ni1 Ni4 133.80(10) . 8_544 ?
O10 Ni1 Ni4 93.22(8) 5 8_544 ?
O1H Ni1 Ni4 44.87(10) . 8_544 ?
O2 Ni2 O2H 94.36(13) . . ?
O2 Ni2 O7 172.51(14) . . ?
O2H Ni2 O7 92.32(12) . . ?
O2 Ni2 O3W 89.16(14) . . ?
O2H Ni2 O3W 173.28(15) . . ?
O7 Ni2 O3W 84.54(13) . . ?
O2 Ni2 O10 93.78(14) . 5 ?
O2H Ni2 O10 79.59(12) . 5 ?
O7 Ni2 O10 90.76(15) . 5 ?
O3W Ni2 O10 94.48(15) . 5 ?
O2 Ni2 O2W 87.34(15) . . ?
O2H Ni2 O2W 94.44(15) . . ?
O7 Ni2 O2W 88.76(16) . . ?
O3W Ni2 O2W 91.44(17) . . ?
O10 Ni2 O2W 173.99(15) 5 . ?
O9 Ni3 O1H 94.85(13) . 5_544 ?
O9 Ni3 O12 84.96(13) . 6_654 ?
O1H Ni3 O12 174.84(15) 5_544 6_654 ?
O9 Ni3 O4W 87.69(15) . . ?
O1H Ni3 O4W 94.24(15) 5_544 . ?
O12 Ni3 O4W 90.90(15) 6_654 . ?
O9 Ni3 O6 169.25(13) . 5_543 ?
O1H Ni3 O6 94.82(13) 5_544 5_543 ?
O12 Ni3 O6 85.83(13) 6_654 5_543 ?
O4W Ni3 O6 86.93(15) . 5_543 ?
O9 Ni3 O8 97.25(15) . 5_544 ?
O1H Ni3 O8 82.22(13) 5_544 5_544 ?
O12 Ni3 O8 92.68(13) 6_654 5_544 ?
O4W Ni3 O8 174.13(13) . 5_544 ?
O6 Ni3 O8 88.70(15) 5_543 5_544 ?
O2H Ni4 O1H 88.95(13) 8_545 8_545 ?
O2H Ni4 O3 92.92(13) 8_545 . ?
O1H Ni4 O3 93.53(13) 8_545 . ?
O2H Ni4 O5W 95.16(13) 8_545 . ?
O1H Ni4 O5W 172.72(14) 8_545 . ?
O3 Ni4 O5W 92.25(14) . . ?
O2H Ni4 O5 177.62(13) 8_545 8_544 ?
O1H Ni4 O5 90.82(14) 8_545 8_544 ?
O3 Ni4 O5 84.73(13) . 8_544 ?
O5W Ni4 O5 85.32(14) . 8_544 ?
O2H Ni4 O8 93.01(13) 8_545 8_545 ?
O1H Ni4 O8 82.33(14) 8_545 8_545 ?
O3 Ni4 O8 172.70(14) . 8_545 ?
O5W Ni4 O8 91.45(15) . 8_545 ?
O5 Ni4 O8 89.30(13) 8_544 8_545 ?
O2H Ni4 Ni1 44.73(9) 8_545 8_545 ?
O1H Ni4 Ni1 46.63(9) 8_545 8_545 ?
O3 Ni4 Ni1 82.78(9) . 8_545 ?
O5W Ni4 Ni1 138.81(9) . 8_545 ?
O5 Ni4 Ni1 134.32(11) 8_544 8_545 ?
O8 Ni4 Ni1 98.51(10) 8_545 8_545 ?
C12 N1 C5 120.7(3) . . ?
C12 N1 C19 117.3(3) . . ?
C5 N1 C19 121.8(3) . . ?
C40 N2 C26 123.5(4) . . ?
C40 N2 C33 121.2(4) . . ?
C26 N2 C33 110.5(3) . . ?
C1 O1 Ni1 129.4(3) . . ?
C1 O2 Ni2 129.1(3) . . ?
C8 O3 Ni4 122.7(3) . . ?
C8 O4 Ni1 130.8(3) . 8_545 ?
C15 O5 Ni4 133.1(3) . 8_545 ?
C15 O6 Ni3 125.8(3) . 5_556 ?
C22 O7 Ni2 136.4(3) . . ?
C22 O8 Ni4 133.0(3) . 8_544 ?
C22 O8 Ni3 124.4(4) . 5 ?
Ni4 O8 Ni3 91.30(13) 8_544 5 ?
C29 O9 Ni3 131.1(3) . . ?
C29 O10 Ni1 128.7(3) . 5_544 ?
C29 O10 Ni2 132.8(3) . 5_544 ?
Ni1 O10 Ni2 92.43(12) 5_544 5_544 ?
C36 O12 Ni3 131.7(4) . 6_655 ?
O2 C1 O1 124.3(4) . . ?
O2 C1 C2 119.9(4) . . ?
O1 C1 C2 115.8(3) . . ?
C7 C2 C3 118.8(4) . . ?
C7 C2 C1 123.1(4) . . ?
C3 C2 C1 118.0(4) . . ?
C4 C3 C2 117.9(4) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 121.8(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 N1 117.4(4) . . ?
C6 C5 N1 123.7(4) . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C2 C7 C6 121.4(4) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
O4 C8 O3 124.1(4) . . ?
O4 C8 C9 121.8(4) . . ?
O3 C8 C9 114.0(4) . . ?
C10 C9 C14 117.2(4) . . ?
C10 C9 C8 118.7(4) . . ?
C14 C9 C8 124.1(4) . . ?
C9 C10 C11 123.6(4) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C12 C11 C10 116.6(4) . . ?
C12 C11 H11 121.7 . . ?
C10 C11 H11 121.7 . . ?
N1 C12 C13 121.6(4) . . ?
N1 C12 C11 120.7(4) . . ?
C13 C12 C11 117.7(3) . . ?
C14 C13 C12 123.7(4) . . ?
C14 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C13 C14 C9 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
O5 C15 O6 122.5(4) . . ?
O5 C15 C16 118.9(4) . . ?
O6 C15 C16 118.1(4) . . ?
C21 C16 C15 123.0(4) . . ?
C21 C16 C17 116.7(4) . . ?
C15 C16 C17 120.3(4) . . ?
C18 C17 C16 118.5(4) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 118.4(4) . . ?
C20 C19 N1 121.0(4) . . ?
C18 C19 N1 119.7(4) . . ?
C21 C20 C19 119.2(4) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C16 C21 C20 127.1(4) . . ?
C16 C21 H21 116.5 . . ?
C20 C21 H21 116.5 . . ?
O8 C22 O7 122.0(4) . . ?
O8 C22 C23 117.2(4) . . ?
O7 C22 C23 120.4(4) . . ?
C28 C23 C24 118.0(4) . . ?
C28 C23 C22 123.4(4) . . ?
C24 C23 C22 116.9(4) . . ?
C25 C24 C23 117.0(4) . . ?
C25 C24 H24 121.5 . . ?
C23 C24 H24 121.5 . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 118.9(4) . . ?
C25 C26 N2 123.0(5) . . ?
C27 C26 N2 118.0(4) . . ?
C26 C27 C28 116.7(5) . . ?
C26 C27 H27 121.7 . . ?
C28 C27 H27 121.7 . . ?
C23 C28 C27 125.0(5) . . ?
C23 C28 H28 117.5 . . ?
C27 C28 H28 117.5 . . ?
O9 C29 O10 127.1(4) . . ?
O9 C29 C30 117.3(4) . . ?
O10 C29 C30 115.6(4) . . ?
C35 C30 C31 117.8(4) . . ?
C35 C30 C29 125.5(4) . . ?
C31 C30 C29 116.4(4) . . ?
C32 C31 C30 112.4(5) . . ?
C32 C31 H31 123.8 . . ?
C30 C31 H31 123.8 . . ?
C33 C32 C31 127.1(5) . . ?
C33 C32 H32 116.4 . . ?
C31 C32 H32 116.4 . . ?
C32 C33 C34 117.3(5) . . ?
C32 C33 N2 123.1(5) . . ?
C34 C33 N2 119.4(5) . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C30 124.5(5) . . ?
C34 C35 H35 117.8 . . ?
C30 C35 H35 117.8 . . ?
O11 C36 O12 122.8(5) . . ?
O11 C36 C37 118.3(6) . . ?
O12 C36 C37 118.9(5) . . ?
C42 C37 C38 118.0(5) . . ?
C42 C37 C36 118.5(5) . . ?
C38 C37 C36 122.4(5) . . ?
C39 C38 C37 118.6(6) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 124.5(5) . . ?
C38 C39 H39 117.8 . . ?
C40 C39 H39 117.8 . . ?
N2 C40 C39 126.4(5) . . ?
N2 C40 C41 118.5(5) . . ?
C39 C40 C41 114.6(4) . . ?
C42 C41 C40 122.6(5) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C41 C42 C37 120.3(5) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
Ni3 O1H Ni4 98.29(15) 5 8_544 ?
Ni3 O1H Ni1 128.29(16) 5 . ?
Ni4 O1H Ni1 88.50(13) 8_544 . ?
Ni3 O1H H1H 112.2 5 . ?
Ni4 O1H H1H 112.2 8_544 . ?
Ni1 O1H H1H 112.2 . . ?
Ni4 O2H Ni1 92.32(13) 8_544 . ?
Ni4 O2H Ni2 129.93(15) 8_544 . ?
Ni1 O2H Ni2 96.58(12) . . ?
Ni4 O2H H2H 111.1 8_544 . ?
Ni1 O2H H2H 111.1 . . ?
Ni2 O2H H2H 111.1 . . ?
Ni1 O1W H1WA 127.6 . . ?
Ni1 O1W H1WB 128.2 . . ?
H1WA O1W H1WB 104.2 . . ?
Ni2 O2W H2WA 127.5 . . ?
Ni2 O2W H2WB 128.1 . . ?
H2WA O2W H2WB 104.5 . . ?
Ni2 O3W H3WA 127.5 . . ?
Ni2 O3W H3WB 128.1 . . ?
H3WA O3W H3WB 104.4 . . ?
Ni3 O4W H4WA 109.5 . . ?
Ni3 O4W H4WB 108.9 . . ?
H4WA O4W H4WB 104.5 . . ?
Ni4 O5W H5WA 127.6 . . ?
Ni4 O5W H5WB 128.2 . . ?
H5WA O5W H5WB 104.1 . . ?

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
Ni2 O2 C1 O1 1.8(8) . . . . ?
Ni2 O2 C1 C2 -177.5(3) . . . . ?
Ni1 O1 C1 O2 1.2(7) . . . . ?
Ni1 O1 C1 C2 -179.4(3) . . . . ?
O2 C1 C2 C7 4.7(7) . . . . ?
O1 C1 C2 C7 -174.7(5) . . . . ?
O2 C1 C2 C3 -176.9(5) . . . . ?
O1 C1 C2 C3 3.8(6) . . . . ?
C7 C2 C3 C4 -12.1(8) . . . . ?
C1 C2 C3 C4 169.4(5) . . . . ?
C2 C3 C4 C5 9.2(8) . . . . ?
C3 C4 C5 C6 2.9(8) . . . . ?
C3 C4 C5 N1 -179.8(5) . . . . ?
C12 N1 C5 C4 39.6(6) . . . . ?
C19 N1 C5 C4 -145.0(5) . . . . ?
C12 N1 C5 C6 -143.2(5) . . . . ?
C19 N1 C5 C6 32.2(7) . . . . ?
C4 C5 C6 C7 -12.5(8) . . . . ?
N1 C5 C6 C7 170.4(5) . . . . ?
C3 C2 C7 C6 2.8(8) . . . . ?
C1 C2 C7 C6 -178.8(5) . . . . ?
C5 C6 C7 C2 9.6(8) . . . . ?
Ni1 O4 C8 O3 7.8(7) 8_545 . . . ?
Ni1 O4 C8 C9 -176.1(3) 8_545 . . . ?
Ni4 O3 C8 O4 -3.8(6) . . . . ?
Ni4 O3 C8 C9 179.8(3) . . . . ?
O4 C8 C9 C10 1.9(7) . . . . ?
O3 C8 C9 C10 178.5(4) . . . . ?
O4 C8 C9 C14 179.7(5) . . . . ?
O3 C8 C9 C14 -3.8(7) . . . . ?
C14 C9 C10 C11 3.3(7) . . . . ?
C8 C9 C10 C11 -178.8(4) . . . . ?
C9 C10 C11 C12 -3.1(7) . . . . ?
C5 N1 C12 C13 42.1(7) . . . . ?
C19 N1 C12 C13 -133.5(5) . . . . ?
C5 N1 C12 C11 -138.5(5) . . . . ?
C19 N1 C12 C11 46.0(6) . . . . ?
C10 C11 C12 N1 -178.7(4) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
N1 C12 C13 C14 -179.4(5) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C12 C13 C14 C9 -1.0(9) . . . . ?
C10 C9 C14 C13 -1.2(8) . . . . ?
C8 C9 C14 C13 -179.0(5) . . . . ?
Ni4 O5 C15 O6 -7.8(7) 8_545 . . . ?
Ni4 O5 C15 C16 -179.4(3) 8_545 . . . ?
Ni3 O6 C15 O5 2.2(6) 5_556 . . . ?
Ni3 O6 C15 C16 173.9(3) 5_556 . . . ?
O5 C15 C16 C21 -2.4(8) . . . . ?
O6 C15 C16 C21 -174.4(5) . . . . ?
O5 C15 C16 C17 174.9(4) . . . . ?
O6 C15 C16 C17 2.9(7) . . . . ?
C21 C16 C17 C18 6.0(7) . . . . ?
C15 C16 C17 C18 -171.5(4) . . . . ?
C16 C17 C18 C19 -10.3(7) . . . . ?
C17 C18 C19 C20 9.0(7) . . . . ?
C17 C18 C19 N1 178.4(4) . . . . ?
C12 N1 C19 C20 36.1(7) . . . . ?
C5 N1 C19 C20 -139.4(5) . . . . ?
C12 N1 C19 C18 -132.9(5) . . . . ?
C5 N1 C19 C18 51.6(6) . . . . ?
C18 C19 C20 C21 -3.6(7) . . . . ?
N1 C19 C20 C21 -172.8(5) . . . . ?
C15 C16 C21 C20 176.9(5) . . . . ?
C17 C16 C21 C20 -0.5(8) . . . . ?
C19 C20 C21 C16 -0.8(9) . . . . ?
Ni4 O8 C22 O7 -36.3(8) 8_544 . . . ?
Ni3 O8 C22 O7 96.2(6) 5 . . . ?
Ni4 O8 C22 C23 136.8(4) 8_544 . . . ?
Ni3 O8 C22 C23 -90.7(5) 5 . . . ?
Ni2 O7 C22 O8 -7.0(9) . . . . ?
Ni2 O7 C22 C23 -179.9(4) . . . . ?
O8 C22 C23 C28 -9.1(9) . . . . ?
O7 C22 C23 C28 164.1(6) . . . . ?
O8 C22 C23 C24 -173.7(5) . . . . ?
O7 C22 C23 C24 -0.4(8) . . . . ?
C28 C23 C24 C25 8.6(9) . . . . ?
C22 C23 C24 C25 174.0(5) . . . . ?
C23 C24 C25 C26 -6.9(9) . . . . ?
C24 C25 C26 C27 10.7(9) . . . . ?
C24 C25 C26 N2 -173.6(5) . . . . ?
C40 N2 C26 C25 -26.2(9) . . . . ?
C33 N2 C26 C25 129.4(6) . . . . ?
C40 N2 C26 C27 149.5(6) . . . . ?
C33 N2 C26 C27 -54.9(7) . . . . ?
C25 C26 C27 C28 -15.2(8) . . . . ?
N2 C26 C27 C28 168.9(5) . . . . ?
C24 C23 C28 C27 -14.9(10) . . . . ?
C22 C23 C28 C27 -179.3(6) . . . . ?
C26 C27 C28 C23 18.4(9) . . . . ?
Ni3 O9 C29 O10 -1.2(8) . . . . ?
Ni3 O9 C29 C30 178.4(3) . . . . ?
Ni1 O10 C29 O9 -50.6(7) 5_544 . . . ?
Ni2 O10 C29 O9 94.2(6) 5_544 . . . ?
Ni1 O10 C29 C30 129.8(4) 5_544 . . . ?
Ni2 O10 C29 C30 -85.4(5) 5_544 . . . ?
O9 C29 C30 C35 -14.0(8) . . . . ?
O10 C29 C30 C35 165.6(5) . . . . ?
O9 C29 C30 C31 172.2(5) . . . . ?
O10 C29 C30 C31 -8.1(7) . . . . ?
C35 C30 C31 C32 12.7(8) . . . . ?
C29 C30 C31 C32 -173.0(5) . . . . ?
C30 C31 C32 C33 -8.7(10) . . . . ?
C31 C32 C33 C34 2.2(11) . . . . ?
C31 C32 C33 N2 176.9(6) . . . . ?
C40 N2 C33 C32 115.6(7) . . . . ?
C26 N2 C33 C32 -40.6(8) . . . . ?
C40 N2 C33 C34 -69.8(8) . . . . ?
C26 N2 C33 C34 134.0(6) . . . . ?
C32 C33 C34 C35 0.2(10) . . . . ?
N2 C33 C34 C35 -174.7(6) . . . . ?
C33 C34 C35 C30 5.1(11) . . . . ?
C31 C30 C35 C34 -12.1(10) . . . . ?
C29 C30 C35 C34 174.2(6) . . . . ?
Ni3 O12 C36 O11 -12.5(10) 6_655 . . . ?
Ni3 O12 C36 C37 169.4(4) 6_655 . . . ?
O11 C36 C37 C42 166.9(7) . . . . ?
O12 C36 C37 C42 -14.8(9) . . . . ?
O11 C36 C37 C38 -1.1(11) . . . . ?
O12 C36 C37 C38 177.2(6) . . . . ?
C42 C37 C38 C39 11.1(10) . . . . ?
C36 C37 C38 C39 179.2(7) . . . . ?
C37 C38 C39 C40 -13.6(12) . . . . ?
C26 N2 C40 C39 147.6(7) . . . . ?
C33 N2 C40 C39 -5.5(10) . . . . ?
C26 N2 C40 C41 -41.1(9) . . . . ?
C33 N2 C40 C41 165.8(5) . . . . ?
C38 C39 C40 N2 -177.8(7) . . . . ?
C38 C39 C40 C41 10.6(11) . . . . ?
N2 C40 C41 C42 -178.1(5) . . . . ?
C39 C40 C41 C42 -5.8(9) . . . . ?
C40 C41 C42 C37 4.5(9) . . . . ?
C38 C37 C42 C41 -6.9(9) . . . . ?
C36 C37 C42 C41 -175.4(6) . . . . ?

_refine_diff_density_max         0.757
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.057




