# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1836039'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H76 N4 Ni4 O12'
_chemical_formula_sum            'C68 H76 N4 Ni4 O12'
_chemical_formula_weight         1376.16

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.9094(3)
_cell_length_b                   15.1853(3)
_cell_length_c                   18.4828(5)
_cell_angle_alpha                88.647(2)
_cell_angle_beta                 78.856(2)
_cell_angle_gamma                74.191(2)
_cell_volume                     3154.01(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11524
_cell_measurement_theta_min      4.1527
_cell_measurement_theta_max      32.6103

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.241
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44.
Empirical absorption correction 
using spherical harmonics,
implemented in SCALE3 ABSPACK scaling 
algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27015
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.161
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13732
_reflns_number_gt                10740
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
;
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.8. (CCDC, 2016)'
_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)+(0.0483P)²+1.4506P] 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         13732
_refine_ls_number_parameters     832
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_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 0.13335(3) 0.78284(2) 0.20202(2) 0.01903(9) Uani 1 1 d . . . . .
Ni2 Ni 0.29252(3) 0.58779(2) 0.21038(2) 0.01974(9) Uani 1 1 d . . . . .
Ni3 Ni 0.39777(3) 0.73957(2) 0.25466(2) 0.01968(9) Uani 1 1 d . . . . .
Ni4 Ni 0.17103(3) 0.72683(2) 0.35893(2) 0.01886(9) Uani 1 1 d . . . . .
O11 O 0.09113(16) 0.74200(12) 0.11354(10) 0.0231(4) Uani 1 1 d . . . . .
O12 O 0.20727(15) 0.82110(11) 0.28370(10) 0.0186(4) Uani 1 1 d . . . . .
O13 O -0.03685(17) 0.84567(12) 0.26396(11) 0.0242(4) Uani 1 1 d D . . . .
H13O H -0.033(3) 0.839(2) 0.3086(7) 0.029 Uiso 1 1 d D U . . .
N11 N 0.15133(19) 0.90019(14) 0.16025(12) 0.0211(5) Uani 1 1 d . . . . .
C11 C 0.0891(2) 0.78623(18) 0.05155(15) 0.0235(6) Uani 1 1 d . . . . .
C12 C 0.1189(2) 0.87061(17) 0.03883(15) 0.0229(6) Uani 1 1 d . . . . .
C13 C 0.1165(2) 0.90957(18) -0.03130(16) 0.0274(6) Uani 1 1 d . . . . .
H13 H 0.1385 0.9650 -0.0403 0.033 Uiso 1 1 calc R U . . .
C14 C 0.0836(3) 0.8702(2) -0.08658(17) 0.0331(7) Uani 1 1 d . . . . .
H14 H 0.0828 0.8978 -0.1332 0.040 Uiso 1 1 calc R U . . .
C15 C 0.0514(3) 0.7893(2) -0.07348(17) 0.0331(7) Uani 1 1 d . . . . .
H15 H 0.0268 0.7620 -0.1112 0.040 Uiso 1 1 calc R U . . .
C16 C 0.0547(2) 0.74809(19) -0.00652(16) 0.0283(6) Uani 1 1 d . . . . .
H16 H 0.0330 0.6923 0.0008 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1482(2) 0.92314(17) 0.09289(16) 0.0241(6) Uani 1 1 d . . . . .
H17 H 0.1666 0.9787 0.0778 0.029 Uiso 1 1 calc R U . . .
C18 C 0.1646(2) 0.95775(17) 0.21569(15) 0.0228(6) Uani 1 1 d . . . . .
C19 C 0.1858(2) 0.91419(16) 0.28179(15) 0.0210(5) Uani 1 1 d . . . . .
C110 C 0.1871(3) 0.96662(17) 0.34158(16) 0.0273(6) Uani 1 1 d . . . . .
H110 H 0.1992 0.9384 0.3869 0.033 Uiso 1 1 calc R U . . .
C111 C 0.1709(3) 1.06025(18) 0.33571(18) 0.0325(7) Uani 1 1 d . . . . .
H111 H 0.1721 1.0955 0.3772 0.039 Uiso 1 1 calc R U . . .
C112 C 0.1529(3) 1.10344(17) 0.26993(18) 0.0315(7) Uani 1 1 d . . . . .
C113 C 0.1485(3) 1.05170(17) 0.21151(17) 0.0281(6) Uani 1 1 d . . . . .
H113 H 0.1342 1.0808 0.1668 0.034 Uiso 1 1 calc R U . . .
C114 C 0.1342(4) 1.20603(19) 0.2649(2) 0.0479(9) Uani 1 1 d . . . . .
H11A H 0.2053 1.2186 0.2350 0.072 Uiso 1 1 calc R U . . .
H11B H 0.1198 1.2332 0.3145 0.072 Uiso 1 1 calc R U . . .
H11C H 0.0654 1.2326 0.2419 0.072 Uiso 1 1 calc R U . . .
C115 C -0.1236(3) 0.93014(18) 0.25658(18) 0.0322(7) Uani 1 1 d . . . . .
H11D H -0.0890 0.9820 0.2595 0.039 Uiso 1 1 calc R U . . .
H11E H -0.1932 0.9380 0.2974 0.039 Uiso 1 1 calc R U . . .
C116 C -0.1623(3) 0.9301(2) 0.18439(18) 0.0364(7) Uani 1 1 d . . . . .
H11F H -0.0936 0.9285 0.1441 0.044 Uiso 1 1 calc R U . . .
H11G H -0.2242 0.9879 0.1812 0.044 Uiso 1 1 calc R U . . .
C117 C -0.2110(3) 0.8504(3) 0.1729(2) 0.0525(10) Uani 1 1 d . . . . .
H11H H -0.1462 0.7936 0.1661 0.079 Uiso 1 1 calc R U . . .
H11I H -0.2471 0.8601 0.1289 0.079 Uiso 1 1 calc R U . . .
H11J H -0.2713 0.8459 0.2161 0.079 Uiso 1 1 calc R U . . .
O21 O 0.45523(16) 0.50942(11) 0.17887(11) 0.0242(4) Uani 1 1 d . . . . .
O22 O 0.12806(15) 0.66803(11) 0.26221(10) 0.0181(4) Uani 1 1 d . . . . .
O23 O 0.21679(19) 0.56782(12) 0.11985(11) 0.0295(4) Uani 1 1 d D . . . .
H23O H 0.171(2) 0.6176(12) 0.1109(18) 0.035 Uiso 1 1 d D U . . .
N21 N 0.23044(18) 0.48868(13) 0.25889(12) 0.0206(5) Uani 1 1 d . . . . .
C21 C 0.4940(2) 0.42440(17) 0.19929(15) 0.0235(6) Uani 1 1 d . . . . .
C22 C 0.4200(2) 0.37230(17) 0.23862(16) 0.0244(6) Uani 1 1 d . . . . .
C23 C 0.4726(3) 0.28075(18) 0.25521(17) 0.0295(6) Uani 1 1 d . . . . .
H23 H 0.4229 0.2454 0.2796 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5926(3) 0.24136(19) 0.23733(19) 0.0366(7) Uani 1 1 d . . . . .
H24 H 0.6259 0.1800 0.2498 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6651(3) 0.29283(19) 0.20049(19) 0.0371(7) Uani 1 1 d . . . . .
H25 H 0.7488 0.2667 0.1885 0.044 Uiso 1 1 calc R U . . .
C26 C 0.6170(3) 0.38118(18) 0.18119(18) 0.0320(7) Uani 1 1 d . . . . .
H26 H 0.6684 0.4141 0.1548 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2935(2) 0.40581(17) 0.26475(15) 0.0229(6) Uani 1 1 d . . . . .
H27 H 0.2531 0.3636 0.2882 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1054(2) 0.51767(16) 0.28182(14) 0.0195(5) Uani 1 1 d . . . . .
C29 C 0.0541(2) 0.61307(16) 0.28071(14) 0.0191(5) Uani 1 1 d . . . . .
C210 C -0.0685(2) 0.64691(17) 0.30063(15) 0.0240(6) Uani 1 1 d . . . . .
H210 H -0.1043 0.7110 0.3002 0.029 Uiso 1 1 calc R U . . .
C211 C -0.1394(2) 0.58799(18) 0.32117(16) 0.0261(6) Uani 1 1 d . . . . .
H211 H -0.2231 0.6126 0.3357 0.031 Uiso 1 1 calc R U . . .
C212 C -0.0902(2) 0.49299(18) 0.32086(16) 0.0254(6) Uani 1 1 d . . . . .
C213 C 0.0326(2) 0.45972(17) 0.30088(15) 0.0220(5) Uani 1 1 d . . . . .
H213 H 0.0678 0.3955 0.3002 0.026 Uiso 1 1 calc R U . . .
C214 C -0.1681(3) 0.4288(2) 0.33815(19) 0.0340(7) Uani 1 1 d . . . . .
H21A H -0.1867 0.4104 0.2924 0.051 Uiso 1 1 calc R U . . .
H21B H -0.2420 0.4599 0.3718 0.051 Uiso 1 1 calc R U . . .
H21C H -0.1261 0.3744 0.3615 0.051 Uiso 1 1 calc R U . . .
C215 C 0.2648(4) 0.5100(2) 0.0549(2) 0.0570(11) Uani 1 1 d . . . . .
H21D H 0.3441 0.5176 0.0329 0.068 Uiso 1 1 calc R U . . .
H21E H 0.2126 0.5298 0.0185 0.068 Uiso 1 1 calc R U . . .
C216 C 0.2762(4) 0.4136(2) 0.0691(2) 0.0529(10) Uani 1 1 d . . . . .
H21F H 0.3304 0.3943 0.1045 0.063 Uiso 1 1 calc R U . . .
H21G H 0.3149 0.3781 0.0225 0.063 Uiso 1 1 calc R U . . .
C217 C 0.1633(4) 0.3877(3) 0.0991(3) 0.0671(12) Uani 1 1 d . . . . .
H21H H 0.1227 0.4230 0.1449 0.101 Uiso 1 1 calc R U . . .
H21I H 0.1823 0.3222 0.1091 0.101 Uiso 1 1 calc R U . . .
H21J H 0.1113 0.4011 0.0628 0.101 Uiso 1 1 calc R U . . .
O31 O 0.44793(16) 0.78941(12) 0.33702(10) 0.0236(4) Uani 1 1 d . . . . .
O32 O 0.32568(15) 0.70735(11) 0.16835(10) 0.0194(4) Uani 1 1 d . . . . .
O33 O 0.55588(16) 0.63851(12) 0.21437(12) 0.0276(4) Uani 1 1 d D . . . .
H33O H 0.540(3) 0.6033(17) 0.1864(15) 0.033 Uiso 1 1 d D U . . .
N31 N 0.44109(19) 0.83086(14) 0.18534(12) 0.0211(5) Uani 1 1 d . . . . .
C31 C 0.4806(2) 0.86572(17) 0.33586(15) 0.0218(5) Uani 1 1 d . . . . .
C32 C 0.4825(2) 0.92556(17) 0.27497(16) 0.0249(6) Uani 1 1 d . . . . .
C33 C 0.5114(3) 1.00834(18) 0.28247(17) 0.0283(6) Uani 1 1 d . . . . .
H33 H 0.5092 1.0491 0.2426 0.034 Uiso 1 1 calc R U . . .
C34 C 0.5427(3) 1.03216(19) 0.34543(17) 0.0297(6) Uani 1 1 d . . . . .
H34 H 0.5604 1.0889 0.3496 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5478(2) 0.97136(19) 0.40282(17) 0.0290(6) Uani 1 1 d . . . . .
H35 H 0.5730 0.9855 0.4458 0.035 Uiso 1 1 calc R U . . .
C36 C 0.5171(2) 0.89104(19) 0.39842(17) 0.0284(6) Uani 1 1 d . . . . .
H36 H 0.5206 0.8513 0.4389 0.034 Uiso 1 1 calc R U . . .
C37 C 0.4636(2) 0.90495(17) 0.20394(16) 0.0246(6) Uani 1 1 d . . . . .
H37 H 0.4679 0.9495 0.1673 0.030 Uiso 1 1 calc R U . . .
C38 C 0.4367(2) 0.80845(17) 0.11255(15) 0.0223(6) Uani 1 1 d . . . . .
C39 C 0.3802(2) 0.73923(16) 0.10580(15) 0.0200(5) Uani 1 1 d . . . . .
C310 C 0.3800(2) 0.70982(18) 0.03525(16) 0.0255(6) Uani 1 1 d . . . . .
H310 H 0.3438 0.6626 0.0293 0.031 Uiso 1 1 calc R U . . .
C311 C 0.4318(3) 0.74845(19) -0.02656(17) 0.0321(7) Uani 1 1 d . . . . .
H311 H 0.4293 0.7279 -0.0742 0.039 Uiso 1 1 calc R U . . .
C312 C 0.4875(3) 0.8167(2) -0.02021(17) 0.0348(7) Uani 1 1 d . . . . .
C313 C 0.4900(3) 0.84521(18) 0.04966(16) 0.0290(6) Uani 1 1 d . . . . .
H313 H 0.5289 0.8909 0.0550 0.035 Uiso 1 1 calc R U . . .
C314 C 0.5442(4) 0.8574(3) -0.0881(2) 0.0614(12) Uani 1 1 d . . . . .
H31A H 0.4832 0.9052 -0.1061 0.092 Uiso 1 1 calc R U . . .
H31B H 0.5817 0.8094 -0.1265 0.092 Uiso 1 1 calc R U . . .
H31C H 0.6046 0.8842 -0.0757 0.092 Uiso 1 1 calc R U . . .
C315 C 0.6648(3) 0.6551(2) 0.1779(2) 0.0440(8) Uani 1 1 d . . . . .
H31D H 0.6949 0.6858 0.2137 0.053 Uiso 1 1 calc R U . . .
H31E H 0.6477 0.6983 0.1379 0.053 Uiso 1 1 calc R U . . .
C316 C 0.7590(3) 0.5747(2) 0.1463(2) 0.0469(9) Uani 1 1 d . . . . .
H31F H 0.7307 0.5454 0.1087 0.056 Uiso 1 1 calc R U . . .
H31G H 0.7744 0.5303 0.1857 0.056 Uiso 1 1 calc R U . . .
C317 C 0.8732(3) 0.5943(3) 0.1113(2) 0.0567(10) Uani 1 1 d . . . . .
H31H H 0.8591 0.6385 0.0723 0.085 Uiso 1 1 calc R U . . .
H31I H 0.9309 0.5375 0.0900 0.085 Uiso 1 1 calc R U . . .
H31J H 0.9048 0.6199 0.1487 0.085 Uiso 1 1 calc R U . . .
O41 O 0.00732(15) 0.79811(11) 0.39695(10) 0.0227(4) Uani 1 1 d . . . . .
O42 O 0.33248(15) 0.64063(11) 0.31143(10) 0.0186(4) Uani 1 1 d . . . . .
O43 O 0.24979(17) 0.78228(13) 0.43235(11) 0.0260(4) Uani 1 1 d D . . . .
H43O H 0.3183(13) 0.781(2) 0.4107(16) 0.031 Uiso 1 1 d D U . . .
N41 N 0.16254(18) 0.62341(13) 0.42466(12) 0.0194(4) Uani 1 1 d . . . . .
C41 C -0.0687(2) 0.77254(17) 0.44871(15) 0.0213(5) Uani 1 1 d . . . . .
C42 C -0.0435(2) 0.68748(17) 0.48515(15) 0.0218(5) Uani 1 1 d . . . . .
C43 C -0.1336(2) 0.66842(19) 0.53916(16) 0.0274(6) Uani 1 1 d . . . . .
H43 H -0.1170 0.6117 0.5633 0.033 Uiso 1 1 calc R U . . .
C44 C -0.2441(2) 0.7281(2) 0.55838(17) 0.0306(6) Uani 1 1 d . . . . .
H44 H -0.3034 0.7129 0.5948 0.037 Uiso 1 1 calc R U . . .
C45 C -0.2683(2) 0.8116(2) 0.52380(16) 0.0298(6) Uani 1 1 d . . . . .
H45 H -0.3445 0.8541 0.5371 0.036 Uiso 1 1 calc R U . . .
C46 C -0.1830(2) 0.83320(19) 0.47052(16) 0.0268(6) Uani 1 1 d . . . . .
H46 H -0.2016 0.8907 0.4477 0.032 Uiso 1 1 calc R U . . .
C47 C 0.0698(2) 0.61838(17) 0.47168(15) 0.0216(5) Uani 1 1 d . . . . .
H47 H 0.0762 0.5648 0.5000 0.026 Uiso 1 1 calc R U . . .
C48 C 0.2755(2) 0.55903(16) 0.41828(14) 0.0190(5) Uani 1 1 d . . . . .
C49 C 0.3637(2) 0.57392(16) 0.36045(15) 0.0201(5) Uani 1 1 d . . . . .
C410 C 0.4793(2) 0.51736(17) 0.35329(16) 0.0236(6) Uani 1 1 d . . . . .
H410 H 0.5406 0.5276 0.3156 0.028 Uiso 1 1 calc R U . . .
C411 C 0.5049(2) 0.44665(17) 0.40076(16) 0.0257(6) Uani 1 1 d . . . . .
H411 H 0.5840 0.4083 0.3947 0.031 Uiso 1 1 calc R U . . .
C412 C 0.4183(2) 0.42948(17) 0.45748(16) 0.0239(6) Uani 1 1 d . . . . .
C413 C 0.3048(2) 0.48729(17) 0.46578(15) 0.0220(5) Uani 1 1 d . . . . .
H413 H 0.2449 0.4780 0.5049 0.026 Uiso 1 1 calc R U . . .
C414 C 0.4488(3) 0.35211(19) 0.50888(18) 0.0335(7) Uani 1 1 d . . . . .
H41A H 0.5053 0.3635 0.5372 0.050 Uiso 1 1 calc R U . . .
H41B H 0.4848 0.2945 0.4801 0.050 Uiso 1 1 calc R U . . .
H41C H 0.3763 0.3479 0.5427 0.050 Uiso 1 1 calc R U . . .
C415 C 0.2273(3) 0.7739(2) 0.51015(19) 0.0444(8) Uani 1 1 d . . . . .
H41D H 0.2827 0.7168 0.5228 0.053 Uiso 0.25 1 calc R U P A 1
H41E H 0.1454 0.7683 0.5263 0.053 Uiso 0.25 1 calc R U P A 1
H41F H 0.2103 0.7140 0.5198 0.053 Uiso 0.75 1 calc R U P B 2
H41G H 0.3030 0.7699 0.5264 0.053 Uiso 0.755 1 calc R U P B 2
C41A C 0.2402(5) 0.8504(3) 0.5510(3) 0.0496(12) Uani 0.75 1 d . . P C 1
H41H H 0.1928 0.9086 0.5341 0.060 Uiso 0.75 1 calc R U P C 1
H41I H 0.3247 0.8511 0.5408 0.060 Uiso 0.75 1 calc R U P C 1
C4A C 0.1990(6) 0.8434(4) 0.6331(3) 0.0706(17) Uani 0.75 1 d . . P C 1
H41J H 0.1128 0.8518 0.6441 0.085 Uiso 0.75 1 calc R U P C 1
H41K H 0.2183 0.8908 0.6595 0.085 Uiso 0.75 1 calc R U P C 1
H41L H 0.2393 0.7829 0.6489 0.085 Uiso 0.75 1 calc R U P C 1
C41B C 0.1429(14) 0.8351(13) 0.5549(9) 0.062(5) Uani 0.25 1 d . . P C 2
H41M H 0.1416 0.8113 0.6053 0.074 Uiso 0.25 1 calc R U P C 2
H41N H 0.0663 0.8344 0.5418 0.074 Uiso 0.25 1 calc R U P C 2
C4B C 0.1416(18) 0.9251(10) 0.5599(11) 0.078(6) Uani 0.25 1 d . . P C 2
H41O H 0.1152 0.9467 0.6115 0.094 Uiso 0.25 1 calc R U P C 2
H41P H 0.0869 0.9617 0.5302 0.094 Uiso 0.25 1 calc R U P C 2
H41Q H 0.2218 0.9314 0.5415 0.094 Uiso 0.25 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O11 1.9615(18) . ?
Ni1 N11 1.974(2) . ?
Ni1 O22 2.0548(16) . ?
Ni1 O12 2.0557(17) . ?
Ni1 O13 2.1048(19) . ?
Ni1 O32 2.2361(18) . ?
Ni2 O21 1.9623(18) . ?
Ni2 N21 1.975(2) . ?
Ni2 O32 2.0643(16) . ?
Ni2 O22 2.0658(17) . ?
Ni2 O23 2.112(2) . ?
Ni2 O42 2.2318(17) . ?
Ni3 N31 1.970(2) . ?
Ni3 O31 1.9746(18) . ?
Ni3 O42 2.0518(17) . ?
Ni3 O32 2.0777(17) . ?
Ni3 O33 2.0959(19) . ?
Ni3 O12 2.2357(17) . ?
Ni4 O41 1.9553(17) . ?
Ni4 N41 1.975(2) . ?
Ni4 O12 2.0443(17) . ?
Ni4 O42 2.0522(17) . ?
Ni4 O43 2.0992(19) . ?
Ni4 O22 2.2210(17) . ?
O11 C11 1.315(3) . ?
O12 C19 1.367(3) . ?
O13 C115 1.433(3) . ?
O13 H13O 0.837(10) . ?
N11 C17 1.290(3) . ?
N11 C18 1.421(3) . ?
C11 C16 1.409(4) . ?
C11 C12 1.422(4) . ?
C12 C13 1.414(4) . ?
C12 C17 1.443(4) . ?
C13 C14 1.366(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C113 1.389(3) . ?
C18 C19 1.409(4) . ?
C19 C110 1.382(4) . ?
C110 C111 1.386(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.393(4) . ?
C111 H111 0.9500 . ?
C112 C113 1.367(4) . ?
C112 C114 1.516(4) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C116 1.494(4) . ?
C115 H11D 0.9900 . ?
C115 H11E 0.9900 . ?
C116 C117 1.513(5) . ?
C116 H11F 0.9900 . ?
C116 H11G 0.9900 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
O21 C21 1.320(3) . ?
O22 C29 1.364(3) . ?
O23 C215 1.432(4) . ?
O23 H23O 0.838(10) . ?
N21 C27 1.292(3) . ?
N21 C28 1.414(3) . ?
C21 C26 1.408(4) . ?
C21 C22 1.427(4) . ?
C22 C23 1.414(4) . ?
C22 C27 1.441(4) . ?
C23 C24 1.368(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C213 1.391(3) . ?
C28 C29 1.412(3) . ?
C29 C210 1.387(4) . ?
C210 C211 1.389(4) . ?
C210 H210 0.9500 . ?
C211 C212 1.401(4) . ?
C211 H211 0.9500 . ?
C212 C213 1.388(4) . ?
C212 C214 1.509(4) . ?
C213 H213 0.9500 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 C216 1.454(5) . ?
C215 H21D 0.9900 . ?
C215 H21E 0.9900 . ?
C216 C217 1.503(6) . ?
C216 H21F 0.9900 . ?
C216 H21G 0.9900 . ?
C217 H21H 0.9800 . ?
C217 H21I 0.9800 . ?
C217 H21J 0.9800 . ?
O31 C31 1.318(3) . ?
O32 C39 1.359(3) . ?
O33 C315 1.425(4) . ?
O33 H33O 0.834(10) . ?
N31 C37 1.294(3) . ?
N31 C38 1.410(3) . ?
C31 C36 1.407(4) . ?
C31 C32 1.430(4) . ?
C32 C33 1.407(4) . ?
C32 C37 1.430(4) . ?
C33 C34 1.373(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C313 1.394(4) . ?
C38 C39 1.413(3) . ?
C39 C310 1.389(4) . ?
C310 C311 1.387(4) . ?
C310 H310 0.9500 . ?
C311 C312 1.392(4) . ?
C311 H311 0.9500 . ?
C312 C313 1.380(4) . ?
C312 C314 1.509(4) . ?
C313 H313 0.9500 . ?
C314 H31A 0.9800 . ?
C314 H31B 0.9800 . ?
C314 H31C 0.9800 . ?
C315 C316 1.458(5) . ?
C315 H31D 0.9900 . ?
C315 H31E 0.9900 . ?
C316 C317 1.493(5) . ?
C316 H31F 0.9900 . ?
C316 H31G 0.9900 . ?
C317 H31H 0.9800 . ?
C317 H31I 0.9800 . ?
C317 H31J 0.9800 . ?
O41 C41 1.314(3) . ?
O42 C49 1.366(3) . ?
O43 C415 1.420(4) . ?
O43 H43O 0.830(10) . ?
N41 C47 1.286(3) . ?
N41 C48 1.416(3) . ?
C41 C46 1.409(4) . ?
C41 C42 1.427(4) . ?
C42 C43 1.405(4) . ?
C42 C47 1.447(4) . ?
C43 C44 1.365(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C413 1.395(3) . ?
C48 C49 1.408(4) . ?
C49 C410 1.393(4) . ?
C410 C411 1.377(4) . ?
C410 H410 0.9500 . ?
C411 C412 1.395(4) . ?
C411 H411 0.9500 . ?
C412 C413 1.378(4) . ?
C412 C414 1.504(4) . ?
C413 H413 0.9500 . ?
C414 H41A 0.9800 . ?
C414 H41B 0.9800 . ?
C414 H41C 0.9800 . ?
C415 C41B 1.328(15) . ?
C415 C41A 1.458(5) . ?
C415 H41D 0.9900 . ?
C415 H41E 0.9900 . ?
C415 H41F 0.9900 . ?
C415 H41G 0.9900 . ?
C41A C4A 1.513(7) . ?
C41A H41H 0.9900 . ?
C41A H41I 0.9900 . ?
C4A H41J 0.9800 . ?
C4A H41K 0.9800 . ?
C4A H41L 0.9800 . ?
C41B C4B 1.37(2) . ?
C41B H41M 0.9900 . ?
C41B H41N 0.9900 . ?
C4B H41O 0.9800 . ?
C4B H41P 0.9800 . ?
C4B H41Q 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Ni1 N11 94.16(8) . . ?
O11 Ni1 O22 97.04(7) . . ?
N11 Ni1 O22 168.70(8) . . ?
O11 Ni1 O12 169.91(7) . . ?
N11 Ni1 O12 82.87(8) . . ?
O22 Ni1 O12 85.83(7) . . ?
O11 Ni1 O13 100.57(8) . . ?
N11 Ni1 O13 92.28(8) . . ?
O22 Ni1 O13 87.19(7) . . ?
O12 Ni1 O13 89.22(7) . . ?
O11 Ni1 O32 93.44(7) . . ?
N11 Ni1 O32 95.19(8) . . ?
O22 Ni1 O32 82.63(6) . . ?
O12 Ni1 O32 77.29(7) . . ?
O13 Ni1 O32 163.60(7) . . ?
O21 Ni2 N21 94.50(8) . . ?
O21 Ni2 O32 96.39(7) . . ?
N21 Ni2 O32 169.03(8) . . ?
O21 Ni2 O22 169.78(8) . . ?
N21 Ni2 O22 82.31(8) . . ?
O32 Ni2 O22 86.74(7) . . ?
O21 Ni2 O23 100.48(8) . . ?
N21 Ni2 O23 87.39(8) . . ?
O32 Ni2 O23 91.89(7) . . ?
O22 Ni2 O23 89.11(7) . . ?
O21 Ni2 O42 93.51(7) . . ?
N21 Ni2 O42 96.19(8) . . ?
O32 Ni2 O42 81.87(6) . . ?
O22 Ni2 O42 77.25(7) . . ?
O23 Ni2 O42 165.25(7) . . ?
N31 Ni3 O31 93.39(8) . . ?
N31 Ni3 O42 168.22(8) . . ?
O31 Ni3 O42 97.83(7) . . ?
N31 Ni3 O32 82.34(8) . . ?
O31 Ni3 O32 170.92(7) . . ?
O42 Ni3 O32 86.04(7) . . ?
N31 Ni3 O33 93.12(8) . . ?
O31 Ni3 O33 98.79(8) . . ?
O42 Ni3 O33 88.71(7) . . ?
O32 Ni3 O33 89.48(7) . . ?
N31 Ni3 O12 92.99(8) . . ?
O31 Ni3 O12 95.45(7) . . ?
O42 Ni3 O12 82.43(6) . . ?
O32 Ni3 O12 76.86(7) . . ?
O33 Ni3 O12 164.14(7) . . ?
O41 Ni4 N41 94.62(8) . . ?
O41 Ni4 O12 94.75(7) . . ?
N41 Ni4 O12 170.61(8) . . ?
O41 Ni4 O42 171.88(7) . . ?
N41 Ni4 O42 83.31(8) . . ?
O12 Ni4 O42 87.33(7) . . ?
O41 Ni4 O43 96.57(8) . . ?
N41 Ni4 O43 90.35(8) . . ?
O12 Ni4 O43 89.10(7) . . ?
O42 Ni4 O43 91.30(7) . . ?
O41 Ni4 O22 94.73(7) . . ?
N41 Ni4 O22 96.79(7) . . ?
O12 Ni4 O22 81.91(6) . . ?
O42 Ni4 O22 77.77(7) . . ?
O43 Ni4 O22 166.10(7) . . ?
C11 O11 Ni1 125.30(16) . . ?
C19 O12 Ni4 137.09(16) . . ?
C19 O12 Ni1 106.77(14) . . ?
Ni4 O12 Ni1 97.58(7) . . ?
C19 O12 Ni3 116.36(15) . . ?
Ni4 O12 Ni3 90.76(6) . . ?
Ni1 O12 Ni3 103.19(7) . . ?
C115 O13 Ni1 132.56(17) . . ?
C115 O13 H13O 108(2) . . ?
Ni1 O13 H13O 108(2) . . ?
C17 N11 C18 124.3(2) . . ?
C17 N11 Ni1 125.33(18) . . ?
C18 N11 Ni1 110.32(17) . . ?
O11 C11 C16 118.1(2) . . ?
O11 C11 C12 124.6(2) . . ?
C16 C11 C12 117.3(2) . . ?
C13 C12 C11 118.8(2) . . ?
C13 C12 C17 115.8(2) . . ?
C11 C12 C17 125.4(2) . . ?
C14 C13 C12 122.3(3) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 121.9(3) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
N11 C17 C12 124.7(2) . . ?
N11 C17 H17 117.6 . . ?
C12 C17 H17 117.6 . . ?
C113 C18 C19 119.4(2) . . ?
C113 C18 N11 125.5(2) . . ?
C19 C18 N11 114.9(2) . . ?
O12 C19 C110 122.5(2) . . ?
O12 C19 C18 118.5(2) . . ?
C110 C19 C18 119.0(2) . . ?
C19 C110 C111 120.3(3) . . ?
C19 C110 H110 119.9 . . ?
C111 C110 H110 119.9 . . ?
C110 C111 C112 121.0(3) . . ?
C110 C111 H111 119.5 . . ?
C112 C111 H111 119.5 . . ?
C113 C112 C111 118.5(2) . . ?
C113 C112 C114 121.3(3) . . ?
C111 C112 C114 120.2(3) . . ?
C112 C113 C18 121.8(3) . . ?
C112 C113 H113 119.1 . . ?
C18 C113 H113 119.1 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O13 C115 C116 110.0(2) . . ?
O13 C115 H11D 109.7 . . ?
C116 C115 H11D 109.7 . . ?
O13 C115 H11E 109.7 . . ?
C116 C115 H11E 109.7 . . ?
H11D C115 H11E 108.2 . . ?
C115 C116 C117 113.8(3) . . ?
C115 C116 H11F 108.8 . . ?
C117 C116 H11F 108.8 . . ?
C115 C116 H11G 108.8 . . ?
C117 C116 H11G 108.8 . . ?
H11F C116 H11G 107.7 . . ?
C116 C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C116 C117 H11J 109.5 . . ?
H11H C117 H11J 109.5 . . ?
H11I C117 H11J 109.5 . . ?
C21 O21 Ni2 124.78(17) . . ?
C29 O22 Ni1 138.35(15) . . ?
C29 O22 Ni2 108.36(14) . . ?
Ni1 O22 Ni2 96.31(7) . . ?
C29 O22 Ni4 113.62(15) . . ?
Ni1 O22 Ni4 92.25(6) . . ?
Ni2 O22 Ni4 102.35(7) . . ?
C215 O23 Ni2 131.3(2) . . ?
C215 O23 H23O 111(2) . . ?
Ni2 O23 H23O 109(2) . . ?
C27 N21 C28 123.4(2) . . ?
C27 N21 Ni2 125.06(18) . . ?
C28 N21 Ni2 111.34(15) . . ?
O21 C21 C26 118.3(2) . . ?
O21 C21 C22 124.6(2) . . ?
C26 C21 C22 117.1(2) . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 C27 115.9(2) . . ?
C21 C22 C27 125.2(2) . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 118.8(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 122.2(3) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
N21 C27 C22 125.2(2) . . ?
N21 C27 H27 117.4 . . ?
C22 C27 H27 117.4 . . ?
C213 C28 C29 119.7(2) . . ?
C213 C28 N21 125.1(2) . . ?
C29 C28 N21 115.1(2) . . ?
O22 C29 C210 123.0(2) . . ?
O22 C29 C28 118.2(2) . . ?
C210 C29 C28 118.7(2) . . ?
C29 C210 C211 120.6(2) . . ?
C29 C210 H210 119.7 . . ?
C211 C210 H210 119.7 . . ?
C210 C211 C212 121.4(2) . . ?
C210 C211 H211 119.3 . . ?
C212 C211 H211 119.3 . . ?
C213 C212 C211 117.6(2) . . ?
C213 C212 C214 121.1(2) . . ?
C211 C212 C214 121.2(2) . . ?
C212 C213 C28 121.9(2) . . ?
C212 C213 H213 119.1 . . ?
C28 C213 H213 119.1 . . ?
C212 C214 H21A 109.5 . . ?
C212 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C212 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
O23 C215 C216 113.2(3) . . ?
O23 C215 H21D 108.9 . . ?
C216 C215 H21D 108.9 . . ?
O23 C215 H21E 108.9 . . ?
C216 C215 H21E 108.9 . . ?
H21D C215 H21E 107.8 . . ?
C215 C216 C217 116.7(4) . . ?
C215 C216 H21F 108.1 . . ?
C217 C216 H21F 108.1 . . ?
C215 C216 H21G 108.1 . . ?
C217 C216 H21G 108.1 . . ?
H21F C216 H21G 107.3 . . ?
C216 C217 H21H 109.5 . . ?
C216 C217 H21I 109.5 . . ?
H21H C217 H21I 109.5 . . ?
C216 C217 H21J 109.5 . . ?
H21H C217 H21J 109.5 . . ?
H21I C217 H21J 109.5 . . ?
C31 O31 Ni3 125.19(17) . . ?
C39 O32 Ni2 140.43(16) . . ?
C39 O32 Ni3 107.23(15) . . ?
Ni2 O32 Ni3 96.93(7) . . ?
C39 O32 Ni1 112.96(14) . . ?
Ni2 O32 Ni1 91.00(7) . . ?
Ni3 O32 Ni1 102.46(7) . . ?
C315 O33 Ni3 125.43(17) . . ?
C315 O33 H33O 106(2) . . ?
Ni3 O33 H33O 107(2) . . ?
C37 N31 C38 123.7(2) . . ?
C37 N31 Ni3 125.00(19) . . ?
C38 N31 Ni3 111.15(16) . . ?
O31 C31 C36 118.5(2) . . ?
O31 C31 C32 124.7(2) . . ?
C36 C31 C32 116.8(2) . . ?
C33 C32 C37 116.3(2) . . ?
C33 C32 C31 119.2(3) . . ?
C37 C32 C31 124.4(2) . . ?
C34 C33 C32 122.2(3) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 118.5(2) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 122.1(3) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
N31 C37 C32 125.6(2) . . ?
N31 C37 H37 117.2 . . ?
C32 C37 H37 117.2 . . ?
C313 C38 N31 124.4(2) . . ?
C313 C38 C39 120.2(3) . . ?
N31 C38 C39 115.2(2) . . ?
O32 C39 C310 123.6(2) . . ?
O32 C39 C38 118.4(2) . . ?
C310 C39 C38 117.9(2) . . ?
C311 C310 C39 120.9(3) . . ?
C311 C310 H310 119.5 . . ?
C39 C310 H310 119.5 . . ?
C310 C311 C312 121.4(3) . . ?
C310 C311 H311 119.3 . . ?
C312 C311 H311 119.3 . . ?
C313 C312 C311 118.1(3) . . ?
C313 C312 C314 121.2(3) . . ?
C311 C312 C314 120.6(3) . . ?
C312 C313 C38 121.4(3) . . ?
C312 C313 H313 119.3 . . ?
C38 C313 H313 119.3 . . ?
C312 C314 H31A 109.5 . . ?
C312 C314 H31B 109.5 . . ?
H31A C314 H31B 109.5 . . ?
C312 C314 H31C 109.5 . . ?
H31A C314 H31C 109.5 . . ?
H31B C314 H31C 109.5 . . ?
O33 C315 C316 116.0(3) . . ?
O33 C315 H31D 108.3 . . ?
C316 C315 H31D 108.3 . . ?
O33 C315 H31E 108.3 . . ?
C316 C315 H31E 108.3 . . ?
H31D C315 H31E 107.4 . . ?
C315 C316 C317 114.4(3) . . ?
C315 C316 H31F 108.7 . . ?
C317 C316 H31F 108.7 . . ?
C315 C316 H31G 108.7 . . ?
C317 C316 H31G 108.7 . . ?
H31F C316 H31G 107.6 . . ?
C316 C317 H31H 109.5 . . ?
C316 C317 H31I 109.5 . . ?
H31H C317 H31I 109.5 . . ?
C316 C317 H31J 109.5 . . ?
H31H C317 H31J 109.5 . . ?
H31I C317 H31J 109.5 . . ?
C41 O41 Ni4 125.50(16) . . ?
C49 O42 Ni3 139.37(15) . . ?
C49 O42 Ni4 107.63(15) . . ?
Ni3 O42 Ni4 95.98(7) . . ?
C49 O42 Ni2 113.10(14) . . ?
Ni3 O42 Ni2 92.64(7) . . ?
Ni4 O42 Ni2 102.42(7) . . ?
C415 O43 Ni4 125.11(18) . . ?
C415 O43 H43O 119(2) . . ?
Ni4 O43 H43O 107(2) . . ?
C47 N41 C48 123.9(2) . . ?
C47 N41 Ni4 124.86(17) . . ?
C48 N41 Ni4 110.99(16) . . ?
O41 C41 C46 118.1(2) . . ?
O41 C41 C42 124.5(2) . . ?
C46 C41 C42 117.4(2) . . ?
C43 C42 C41 118.6(2) . . ?
C43 C42 C47 116.4(2) . . ?
C41 C42 C47 125.0(2) . . ?
C44 C43 C42 122.6(3) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C43 C44 C45 118.9(3) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C41 121.9(3) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 H46 119.0 . . ?
N41 C47 C42 125.5(2) . . ?
N41 C47 H47 117.3 . . ?
C42 C47 H47 117.3 . . ?
C413 C48 C49 119.6(2) . . ?
C413 C48 N41 125.3(2) . . ?
C49 C48 N41 115.0(2) . . ?
O42 C49 C410 122.1(2) . . ?
O42 C49 C48 119.1(2) . . ?
C410 C49 C48 118.7(2) . . ?
C411 C410 C49 120.1(3) . . ?
C411 C410 H410 119.9 . . ?
C49 C410 H410 119.9 . . ?
C410 C411 C412 122.1(2) . . ?
C410 C411 H411 119.0 . . ?
C412 C411 H411 119.0 . . ?
C413 C412 C411 117.6(2) . . ?
C413 C412 C414 121.4(3) . . ?
C411 C412 C414 121.0(2) . . ?
C412 C413 C48 121.8(3) . . ?
C412 C413 H413 119.1 . . ?
C48 C413 H413 119.1 . . ?
C412 C414 H41A 109.5 . . ?
C412 C414 H41B 109.5 . . ?
H41A C414 H41B 109.5 . . ?
C412 C414 H41C 109.5 . . ?
H41A C414 H41C 109.5 . . ?
H41B C414 H41C 109.5 . . ?
C41B C415 O43 122.5(9) . . ?
O43 C415 C41A 114.2(3) . . ?
O43 C415 H41D 108.7 . . ?
C41A C415 H41D 108.7 . . ?
O43 C415 H41E 108.7 . . ?
C41A C415 H41E 108.7 . . ?
H41D C415 H41E 107.6 . . ?
C41B C415 H41F 106.7 . . ?
O43 C415 H41F 106.7 . . ?
C41B C415 H41G 106.7 . . ?
O43 C415 H41G 106.7 . . ?
H41F C415 H41G 106.6 . . ?
C415 C41A C4A 111.3(4) . . ?
C415 C41A H41H 109.4 . . ?
C4A C41A H41H 109.4 . . ?
C415 C41A H41I 109.4 . . ?
C4A C41A H41I 109.4 . . ?
H41H C41A H41I 108.0 . . ?
C41A C4A H41J 109.5 . . ?
C41A C4A H41K 109.5 . . ?
H41J C4A H41K 109.5 . . ?
C41A C4A H41L 109.5 . . ?
H41J C4A H41L 109.5 . . ?
H41K C4A H41L 109.5 . . ?
C415 C41B C4B 123.1(15) . . ?
C415 C41B H41M 106.6 . . ?
C4B C41B H41M 106.6 . . ?
C415 C41B H41N 106.6 . . ?
C4B C41B H41N 106.6 . . ?
H41M C41B H41N 106.5 . . ?
C41B C4B H41O 109.5 . . ?
C41B C4B H41P 109.5 . . ?
H41O C4B H41P 109.5 . . ?
C41B C4B H41Q 109.5 . . ?
H41O C4B H41Q 109.5 . . ?
H41P C4B H41Q 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O11 C11 C16 -178.90(17) . . . . ?
Ni1 O11 C11 C12 0.8(4) . . . . ?
O11 C11 C12 C13 178.1(2) . . . . ?
C16 C11 C12 C13 -2.2(4) . . . . ?
O11 C11 C12 C17 -4.2(4) . . . . ?
C16 C11 C12 C17 175.5(2) . . . . ?
C11 C12 C13 C14 1.7(4) . . . . ?
C17 C12 C13 C14 -176.2(3) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
O11 C11 C16 C15 -179.3(3) . . . . ?
C12 C11 C16 C15 1.0(4) . . . . ?
C18 N11 C17 C12 -171.2(2) . . . . ?
Ni1 N11 C17 C12 6.7(4) . . . . ?
C13 C12 C17 N11 177.8(3) . . . . ?
C11 C12 C17 N11 0.0(4) . . . . ?
C17 N11 C18 C113 15.8(4) . . . . ?
Ni1 N11 C18 C113 -162.3(2) . . . . ?
C17 N11 C18 C19 -169.8(3) . . . . ?
Ni1 N11 C18 C19 12.1(3) . . . . ?
Ni4 O12 C19 C110 36.6(4) . . . . ?
Ni1 O12 C19 C110 158.4(2) . . . . ?
Ni3 O12 C19 C110 -87.0(3) . . . . ?
Ni4 O12 C19 C18 -145.0(2) . . . . ?
Ni1 O12 C19 C18 -23.2(3) . . . . ?
Ni3 O12 C19 C18 91.3(2) . . . . ?
C113 C18 C19 O12 -176.8(2) . . . . ?
N11 C18 C19 O12 8.5(4) . . . . ?
C113 C18 C19 C110 1.7(4) . . . . ?
N11 C18 C19 C110 -173.1(2) . . . . ?
O12 C19 C110 C111 176.7(3) . . . . ?
C18 C19 C110 C111 -1.7(4) . . . . ?
C19 C110 C111 C112 0.1(5) . . . . ?
C110 C111 C112 C113 1.6(5) . . . . ?
C110 C111 C112 C114 179.4(3) . . . . ?
C111 C112 C113 C18 -1.7(5) . . . . ?
C114 C112 C113 C18 -179.5(3) . . . . ?
C19 C18 C113 C112 0.1(4) . . . . ?
N11 C18 C113 C112 174.2(3) . . . . ?
Ni1 O13 C115 C116 61.1(3) . . . . ?
O13 C115 C116 C117 56.4(3) . . . . ?
Ni2 O21 C21 C26 -170.8(2) . . . . ?
Ni2 O21 C21 C22 9.4(4) . . . . ?
O21 C21 C22 C23 178.1(3) . . . . ?
C26 C21 C22 C23 -1.8(4) . . . . ?
O21 C21 C22 C27 -3.0(4) . . . . ?
C26 C21 C22 C27 177.1(3) . . . . ?
C21 C22 C23 C24 2.5(4) . . . . ?
C27 C22 C23 C24 -176.5(3) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C24 C25 C26 C21 1.8(5) . . . . ?
O21 C21 C26 C25 179.8(3) . . . . ?
C22 C21 C26 C25 -0.3(4) . . . . ?
C28 N21 C27 C22 176.6(2) . . . . ?
Ni2 N21 C27 C22 1.7(4) . . . . ?
C23 C22 C27 N21 175.8(3) . . . . ?
C21 C22 C27 N21 -3.1(5) . . . . ?
C27 N21 C28 C213 -12.0(4) . . . . ?
Ni2 N21 C28 C213 163.5(2) . . . . ?
C27 N21 C28 C29 171.4(2) . . . . ?
Ni2 N21 C28 C29 -13.1(3) . . . . ?
Ni1 O22 C29 C210 -41.5(4) . . . . ?
Ni2 O22 C29 C210 -164.7(2) . . . . ?
Ni4 O22 C29 C210 82.3(3) . . . . ?
Ni1 O22 C29 C28 140.5(2) . . . . ?
Ni2 O22 C29 C28 17.3(3) . . . . ?
Ni4 O22 C29 C28 -95.7(2) . . . . ?
C213 C28 C29 O22 179.6(2) . . . . ?
N21 C28 C29 O22 -3.6(3) . . . . ?
C213 C28 C29 C210 1.6(4) . . . . ?
N21 C28 C29 C210 178.4(2) . . . . ?
O22 C29 C210 C211 -178.0(2) . . . . ?
C28 C29 C210 C211 -0.1(4) . . . . ?
C29 C210 C211 C212 -1.5(4) . . . . ?
C210 C211 C212 C213 1.5(4) . . . . ?
C210 C211 C212 C214 -175.7(3) . . . . ?
C211 C212 C213 C28 0.1(4) . . . . ?
C214 C212 C213 C28 177.3(3) . . . . ?
C29 C28 C213 C212 -1.6(4) . . . . ?
N21 C28 C213 C212 -178.1(3) . . . . ?
Ni2 O23 C215 C216 73.5(4) . . . . ?
O23 C215 C216 C217 61.8(5) . . . . ?
Ni3 O31 C31 C36 -178.34(18) . . . . ?
Ni3 O31 C31 C32 1.4(4) . . . . ?
O31 C31 C32 C33 175.6(2) . . . . ?
C36 C31 C32 C33 -4.6(4) . . . . ?
O31 C31 C32 C37 -8.3(4) . . . . ?
C36 C31 C32 C37 171.4(2) . . . . ?
C37 C32 C33 C34 -173.7(3) . . . . ?
C31 C32 C33 C34 2.7(4) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C33 C34 C35 C36 -3.0(4) . . . . ?
C34 C35 C36 C31 0.8(4) . . . . ?
O31 C31 C36 C35 -177.2(3) . . . . ?
C32 C31 C36 C35 3.0(4) . . . . ?
C38 N31 C37 C32 -172.4(2) . . . . ?
Ni3 N31 C37 C32 12.2(4) . . . . ?
C33 C32 C37 N31 177.1(3) . . . . ?
C31 C32 C37 N31 0.9(4) . . . . ?
C37 N31 C38 C313 20.9(4) . . . . ?
Ni3 N31 C38 C313 -163.1(2) . . . . ?
C37 N31 C38 C39 -163.5(2) . . . . ?
Ni3 N31 C38 C39 12.5(3) . . . . ?
Ni2 O32 C39 C310 36.8(4) . . . . ?
Ni3 O32 C39 C310 161.9(2) . . . . ?
Ni1 O32 C39 C310 -86.0(3) . . . . ?
Ni2 O32 C39 C38 -145.5(2) . . . . ?
Ni3 O32 C39 C38 -20.5(3) . . . . ?
Ni1 O32 C39 C38 91.6(2) . . . . ?
C313 C38 C39 O32 -177.8(2) . . . . ?
N31 C38 C39 O32 6.4(3) . . . . ?
C313 C38 C39 C310 0.0(4) . . . . ?
N31 C38 C39 C310 -175.8(2) . . . . ?
O32 C39 C310 C311 176.5(3) . . . . ?
C38 C39 C310 C311 -1.1(4) . . . . ?
C39 C310 C311 C312 1.1(4) . . . . ?
C310 C311 C312 C313 0.0(5) . . . . ?
C310 C311 C312 C314 179.5(3) . . . . ?
C311 C312 C313 C38 -1.2(5) . . . . ?
C314 C312 C313 C38 179.3(3) . . . . ?
N31 C38 C313 C312 176.6(3) . . . . ?
C39 C38 C313 C312 1.2(4) . . . . ?
Ni3 O33 C315 C316 -172.5(2) . . . . ?
O33 C315 C316 C317 -177.6(3) . . . . ?
Ni4 O41 C41 C46 178.92(17) . . . . ?
Ni4 O41 C41 C42 -0.5(4) . . . . ?
O41 C41 C42 C43 -179.4(2) . . . . ?
C46 C41 C42 C43 1.1(4) . . . . ?
O41 C41 C42 C47 1.6(4) . . . . ?
C46 C41 C42 C47 -177.9(2) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C47 C42 C43 C44 178.8(3) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C43 C44 C45 C46 0.8(4) . . . . ?
C44 C45 C46 C41 0.1(4) . . . . ?
O41 C41 C46 C45 179.4(3) . . . . ?
C42 C41 C46 C45 -1.1(4) . . . . ?
C48 N41 C47 C42 173.1(2) . . . . ?
Ni4 N41 C47 C42 -0.6(4) . . . . ?
C43 C42 C47 N41 -180.0(3) . . . . ?
C41 C42 C47 N41 -0.9(4) . . . . ?
C47 N41 C48 C413 -6.5(4) . . . . ?
Ni4 N41 C48 C413 168.0(2) . . . . ?
C47 N41 C48 C49 176.4(2) . . . . ?
Ni4 N41 C48 C49 -9.0(3) . . . . ?
Ni3 O42 C49 C410 -42.0(4) . . . . ?
Ni4 O42 C49 C410 -164.6(2) . . . . ?
Ni2 O42 C49 C410 83.0(2) . . . . ?
Ni3 O42 C49 C48 140.8(2) . . . . ?
Ni4 O42 C49 C48 18.2(3) . . . . ?
Ni2 O42 C49 C48 -94.2(2) . . . . ?
C413 C48 C49 O42 175.9(2) . . . . ?
N41 C48 C49 O42 -6.9(3) . . . . ?
C413 C48 C49 C410 -1.4(4) . . . . ?
N41 C48 C49 C410 175.8(2) . . . . ?
O42 C49 C410 C411 -175.2(2) . . . . ?
C48 C49 C410 C411 2.0(4) . . . . ?
C49 C410 C411 C412 -0.7(4) . . . . ?
C410 C411 C412 C413 -1.2(4) . . . . ?
C410 C411 C412 C414 -179.6(3) . . . . ?
C411 C412 C413 C48 1.8(4) . . . . ?
C414 C412 C413 C48 -179.8(2) . . . . ?
C49 C48 C413 C412 -0.5(4) . . . . ?
N41 C48 C413 C412 -177.5(2) . . . . ?
Ni4 O43 C415 C41B -91.2(9) . . . . ?
Ni4 O43 C415 C41A -150.4(3) . . . . ?
O43 C415 C41A C4A 172.3(4) . . . . ?
O43 C415 C41B C4B -60.8(19) . . . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1836042'
_audit_update_record             
;
2018-05-22 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H90 N4 Ni4 O12'
_chemical_formula_weight         1474.34

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.8470(6)
_cell_length_b                   15.4487(4)
_cell_length_c                   16.1018(6)
_cell_angle_alpha                93.526(3)
_cell_angle_beta                 107.126(4)
_cell_angle_gamma                93.972(3)
_cell_volume                     3508.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.121
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27833
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.174
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15008
_reflns_number_gt                10274
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0758P)²+0.9897P] 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         15008
_refine_ls_number_parameters     893
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1658
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.074
_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 0.78695(3) 0.63170(3) 0.16849(3) 0.02744(13) Uani 1 1 d . . . . .
Ni2 Ni 0.87876(3) 0.75496(3) 0.35105(3) 0.02742(13) Uani 1 1 d . . . . .
Ni3 Ni 0.70033(4) 0.80031(3) 0.20699(3) 0.02903(14) Uani 1 1 d . . . . .
Ni4 Ni 0.91466(3) 0.80314(3) 0.18028(3) 0.02830(14) Uani 1 1 d . . . . .
N11 N 0.8369(2) 0.52859(19) 0.2260(2) 0.0303(7) Uani 1 1 d . . . . .
N21 N 0.8752(2) 0.65336(19) 0.4191(2) 0.0295(7) Uani 1 1 d . . . . .
N31 N 0.6714(2) 0.8903(2) 0.1231(2) 0.0308(7) Uani 1 1 d . . . . .
N41 N 0.8980(2) 0.92082(19) 0.1392(2) 0.0298(7) Uani 1 1 d . . . . .
O11 O 0.65851(18) 0.57566(15) 0.11872(17) 0.0306(6) Uani 1 1 d . . . . .
O12 O 0.91694(17) 0.69042(14) 0.24276(16) 0.0257(6) Uani 1 1 d . . . . .
O13 O 0.8494(2) 0.60332(17) 0.06655(19) 0.0360(7) Uani 1 1 d D . . . .
O21 O 1.01130(19) 0.79348(16) 0.41492(17) 0.0321(6) Uani 1 1 d . . . . .
O22 O 0.74772(18) 0.69780(15) 0.27771(17) 0.0267(6) Uani 1 1 d . . . . .
O23 O 0.8079(2) 0.82074(17) 0.42676(18) 0.0351(7) Uani 1 1 d D . . . .
O31 O 0.66179(19) 0.86658(16) 0.29690(18) 0.0333(6) Uani 1 1 d . . . . .
O32 O 0.76347(18) 0.74971(15) 0.11884(16) 0.0272(6) Uani 1 1 d . . . . .
O33 O 0.5758(2) 0.71893(17) 0.14136(19) 0.0370(7) Uani 1 1 d D . . . .
O41 O 0.9513(2) 0.75715(17) 0.07960(18) 0.0360(7) Uani 1 1 d . . . . .
O42 O 0.85506(18) 0.85217(15) 0.26986(16) 0.0269(6) Uani 1 1 d . . . . .
O43 O 1.0518(2) 0.84416(19) 0.2678(2) 0.0459(8) Uani 1 1 d D . . . .
C11 C 0.6280(3) 0.4998(2) 0.1391(3) 0.0317(9) Uani 1 1 d . . . . .
C12 C 0.6870(3) 0.4401(2) 0.1884(3) 0.0336(9) Uani 1 1 d . . . . .
C13 C 0.6454(3) 0.3596(3) 0.2014(3) 0.0432(11) Uani 1 1 d . . . . .
H13 H 0.6849 0.3199 0.2341 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5501(3) 0.3361(3) 0.1687(3) 0.0511(13) Uani 1 1 d . . . . .
H14 H 0.5238 0.2810 0.1781 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4925(3) 0.3947(3) 0.1214(3) 0.0469(12) Uani 1 1 d . . . . .
H15 H 0.4263 0.3795 0.0985 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5301(3) 0.4743(3) 0.1072(3) 0.0386(10) Uani 1 1 d . . . . .
H16 H 0.4890 0.5131 0.0750 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7870(3) 0.4569(2) 0.2275(3) 0.0325(9) Uani 1 1 d . . . . .
H17 H 0.8196 0.4116 0.2572 0.039 Uiso 1 1 calc R U . . .
C18 C 0.9368(3) 0.5396(2) 0.2572(3) 0.0285(8) Uani 1 1 d . . . . .
C19 C 0.9764(3) 0.6257(2) 0.2611(2) 0.0257(8) Uani 1 1 d . . . . .
C21 C 1.0708(3) 0.7433(2) 0.4626(3) 0.0311(9) Uani 1 1 d . . . . .
C22 C 1.0425(3) 0.6651(2) 0.4943(3) 0.0328(9) Uani 1 1 d . . . . .
C23 C 1.1129(3) 0.6186(3) 0.5480(3) 0.0377(10) Uani 1 1 d . . . . .
H23 H 1.0935 0.5681 0.5714 0.045 Uiso 1 1 calc R U . . .
C24 C 1.2074(3) 0.6434(3) 0.5677(3) 0.0412(10) Uani 1 1 d . . . . .
H24 H 1.2532 0.6101 0.6027 0.049 Uiso 1 1 calc R U . . .
C25 C 1.2345(3) 0.7192(3) 0.5346(3) 0.0391(10) Uani 1 1 d . . . . .
H25 H 1.2999 0.7375 0.5471 0.047 Uiso 1 1 calc R U . . .
C26 C 1.1686(3) 0.7676(3) 0.4845(3) 0.0369(10) Uani 1 1 d . . . . .
H26 H 1.1896 0.8192 0.4639 0.044 Uiso 1 1 calc R U . . .
C27 C 0.9468(3) 0.6279(2) 0.4757(2) 0.0310(9) Uani 1 1 d . . . . .
H27 H 0.9356 0.5808 0.5077 0.037 Uiso 1 1 calc R U . . .
C28 C 0.7799(3) 0.6183(2) 0.4032(3) 0.0300(9) Uani 1 1 d . . . . .
C29 C 0.7147(3) 0.6465(2) 0.3306(2) 0.0277(8) Uani 1 1 d . . . . .
C31 C 0.6440(3) 0.9491(2) 0.2946(3) 0.0344(9) Uani 1 1 d . . . . .
C32 C 0.6399(3) 0.9998(2) 0.2223(3) 0.0338(9) Uani 1 1 d . . . . .
C33 C 0.6262(3) 1.0892(3) 0.2307(3) 0.0410(10) Uani 1 1 d . . . . .
H33 H 0.6246 1.1231 0.1831 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6151(3) 1.1282(3) 0.3044(3) 0.0438(11) Uani 1 1 d . . . . .
H34 H 0.6069 1.1886 0.3087 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6159(3) 1.0785(3) 0.3736(3) 0.0429(11) Uani 1 1 d . . . . .
H35 H 0.6067 1.1050 0.4250 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6296(3) 0.9918(3) 0.3687(3) 0.0399(10) Uani 1 1 d . . . . .
H36 H 0.6295 0.9595 0.4169 0.048 Uiso 1 1 calc R U . . .
C37 C 0.6521(3) 0.9683(2) 0.1414(3) 0.0351(9) Uani 1 1 d . . . . .
H37 H 0.6455 1.0078 0.0975 0.042 Uiso 1 1 calc R U . . .
C38 C 0.6795(3) 0.8604(2) 0.0409(3) 0.0314(9) Uani 1 1 d . . . . .
C39 C 0.7233(3) 0.7816(2) 0.0408(3) 0.0294(9) Uani 1 1 d . . . . .
C41 C 0.9395(3) 0.7967(3) 0.0073(3) 0.0365(10) Uani 1 1 d . . . . .
C42 C 0.9150(3) 0.8840(3) -0.0037(3) 0.0366(10) Uani 1 1 d . . . . .
C43 C 0.9002(3) 0.9174(3) -0.0848(3) 0.0439(11) Uani 1 1 d . . . . .
H43 H 0.8842 0.9756 -0.0910 0.053 Uiso 1 1 calc R U . . .
C44 C 0.9083(4) 0.8684(3) -0.1556(3) 0.0566(14) Uani 1 1 d . . . . .
H44 H 0.8965 0.8916 -0.2107 0.068 Uiso 1 1 calc R U . . .
C45 C 0.9340(4) 0.7843(3) -0.1456(3) 0.0548(14) Uani 1 1 d . . . . .
H45 H 0.9402 0.7500 -0.1943 0.066 Uiso 1 1 calc R U . . .
C46 C 0.9507(3) 0.7495(3) -0.0662(3) 0.0467(12) Uani 1 1 d . . . . .
H46 H 0.9703 0.6923 -0.0609 0.056 Uiso 1 1 calc R U . . .
C47 C 0.8995(3) 0.9423(3) 0.0629(3) 0.0342(9) Uani 1 1 d . . . . .
H47 H 0.8897 1.0007 0.0501 0.041 Uiso 1 1 calc R U . . .
C48 C 0.8851(3) 0.9797(2) 0.2039(3) 0.0310(9) Uani 1 1 d . . . . .
C49 C 0.8710(3) 0.9408(2) 0.2759(3) 0.0308(9) Uani 1 1 d . . . . .
C110 C 1.0731(3) 0.6422(2) 0.2816(3) 0.0330(9) Uani 1 1 d . . . . .
H110 H 1.1004 0.7001 0.2838 0.040 Uiso 1 1 calc R U . . .
C111 C 1.1310(3) 0.5744(3) 0.2993(3) 0.0352(9) Uani 1 1 d . . . . .
H111 H 1.1977 0.5869 0.3150 0.042 Uiso 1 1 calc R U . . .
C112 C 1.0929(3) 0.4886(3) 0.2943(3) 0.0344(9) Uani 1 1 d . . . . .
C113 C 0.9963(3) 0.4728(2) 0.2742(3) 0.0318(9) Uani 1 1 d . . . . .
H113 H 0.9694 0.4147 0.2717 0.038 Uiso 1 1 calc R U . . .
C114 C 1.1553(3) 0.4143(3) 0.3055(3) 0.0462(11) Uani 1 1 d . . . . .
H11A H 1.1319 0.3700 0.3370 0.069 Uiso 1 1 calc R U . . .
H11B H 1.2203 0.4363 0.3387 0.069 Uiso 1 1 calc R U . . .
H11C H 1.1543 0.3885 0.2481 0.069 Uiso 1 1 calc R U . . .
C115 C 0.8885(3) 0.5276(3) 0.0406(3) 0.0469(12) Uani 1 1 d . . . . .
H5A H 0.9161 0.5415 -0.0065 0.056 Uiso 0.51 1 calc R U P A 1
H5B H 0.9404 0.5128 0.0908 0.056 Uiso 0.51 1 calc R U P A 1
H5C H 0.8866 0.4817 0.0805 0.056 Uiso 0.49 1 calc R U P B 2
H5D H 0.9553 0.5424 0.0432 0.056 Uiso 0.49 1 calc R U P B 2
C16A C 0.8214(9) 0.4542(6) 0.0109(9) 0.079(4) Uani 0.51 1 d D . P C 1
H6A H 0.8030 0.4353 0.0617 0.095 Uiso 0.51 1 calc R U P C 1
H6B H 0.8540 0.4066 -0.0083 0.095 Uiso 0.51 1 calc R U P C 1
C16B C 0.8288(7) 0.4943(6) -0.0546(7) 0.044(2) Uani 0.49 1 d . . P C 2
H6C H 0.8556 0.5352 -0.0880 0.053 Uiso 0.49 1 calc R U P C 2
H6D H 0.8573 0.4393 -0.0619 0.053 Uiso 0.49 1 calc R U P C 2
C17A C 0.7269(6) 0.4624(6) -0.0654(6) 0.033(2) Uani 0.51 1 d D . P C 1
H7A H 0.7159 0.5239 -0.0540 0.040 Uiso 0.51 1 calc R U P C 1
H7B H 0.6799 0.4283 -0.0449 0.040 Uiso 0.51 1 calc R U P C 1
C17B C 0.7524(10) 0.4773(10) -0.1026(19) 0.179(14) Uani 0.49 1 d . . P C 2
H7C H 0.7314 0.5363 -0.0970 0.215 Uiso 0.49 1 calc R U P C 2
H7D H 0.7275 0.4454 -0.0613 0.215 Uiso 0.49 1 calc R U P C 2
C118 C 0.6757(6) 0.4463(7) -0.1791(7) 0.175(6) Uani 1 1 d D . . . .
C210 C 0.6197(3) 0.6212(2) 0.3148(3) 0.0342(9) Uani 1 1 d . . . . .
H210 H 0.5740 0.6405 0.2663 0.041 Uiso 1 1 calc R U . . .
C211 C 0.5916(3) 0.5674(3) 0.3704(3) 0.0417(10) Uani 1 1 d . . . . .
H211 H 0.5260 0.5505 0.3589 0.050 Uiso 1 1 calc R U . . .
C212 C 0.6548(3) 0.5373(3) 0.4415(3) 0.0379(10) Uani 1 1 d . . . . .
C213 C 0.7490(3) 0.5643(2) 0.4573(3) 0.0335(9) Uani 1 1 d . . . . .
H213 H 0.7942 0.5456 0.5065 0.040 Uiso 1 1 calc R U . . .
C215 C 0.8376(4) 0.8553(3) 0.5158(3) 0.0521(13) Uani 1 1 d . . . . .
H21A H 0.8178 0.9150 0.5193 0.063 Uiso 1 1 calc R U . . .
H21B H 0.9076 0.8593 0.5379 0.063 Uiso 1 1 calc R U . . .
C216 C 0.7982(4) 0.8020(3) 0.5724(3) 0.0555(13) Uani 1 1 d . . . . .
H21C H 0.8262 0.8266 0.6336 0.067 Uiso 1 1 calc R U . . .
H21D H 0.8177 0.7423 0.5682 0.067 Uiso 1 1 calc R U . . .
C217 C 0.6922(4) 0.7966(3) 0.5505(3) 0.0564(13) Uani 1 1 d . . . . .
H21E H 0.6637 0.7718 0.4894 0.068 Uiso 1 1 calc R U . . .
H21F H 0.6722 0.8560 0.5551 0.068 Uiso 1 1 calc R U . . .
C218 C 0.6555(5) 0.7413(4) 0.6098(4) 0.0790(19) Uani 1 1 d . . . . .
H21G H 0.6749 0.6817 0.6041 0.095 Uiso 1 1 calc R U . . .
H21H H 0.6858 0.7654 0.6709 0.095 Uiso 1 1 calc R U . . .
C219 C 0.5527(5) 0.7356(5) 0.5925(5) 0.100(2) Uani 1 1 d . . . . .
H21I H 0.5328 0.7939 0.6006 0.150 Uiso 1 1 calc R U . . .
H21J H 0.5347 0.6979 0.6329 0.150 Uiso 1 1 calc R U . . .
H21K H 0.5217 0.7111 0.5324 0.150 Uiso 1 1 calc R U . . .
C310 C 0.6465(3) 0.9001(3) -0.0363(3) 0.0356(9) Uani 1 1 d . . . . .
H310 H 0.6177 0.9530 -0.0354 0.043 Uiso 1 1 calc R U . . .
C311 C 0.6547(3) 0.8643(3) -0.1139(3) 0.0377(10) Uani 1 1 d . . . . .
C312 C 0.6920(3) 0.7846(3) -0.1142(3) 0.0376(10) Uani 1 1 d . . . . .
H312 H 0.6950 0.7576 -0.1678 0.045 Uiso 1 1 calc R U . . .
C313 C 0.7250(3) 0.7433(2) -0.0388(3) 0.0317(9) Uani 1 1 d . . . . .
H313 H 0.7491 0.6882 -0.0415 0.038 Uiso 1 1 calc R U . . .
C314 C 0.6276(4) 0.9123(3) -0.1952(3) 0.0514(12) Uani 1 1 d . . . . .
H31M H 0.5890 0.9592 -0.1871 0.077 Uiso 1 1 calc R U . . .
H31N H 0.5912 0.8717 -0.2448 0.077 Uiso 1 1 calc R U . . .
H31L H 0.6850 0.9371 -0.2065 0.077 Uiso 1 1 calc R U . . .
C315 C 0.4968(3) 0.7366(3) 0.0701(3) 0.0468(12) Uani 1 1 d . . . . .
H31A H 0.4610 0.6810 0.0409 0.056 Uiso 1 1 calc R U . . .
H31B H 0.5200 0.7669 0.0269 0.056 Uiso 1 1 calc R U . . .
C316 C 0.4330(4) 0.7917(4) 0.1015(4) 0.0709(17) Uani 1 1 d . . . . .
H31C H 0.4697 0.8446 0.1361 0.085 Uiso 1 1 calc R U . . .
H31D H 0.4035 0.7590 0.1392 0.085 Uiso 1 1 calc R U . . .
C317 C 0.3548(7) 0.8177(7) 0.0207(7) 0.171(5) Uani 1 1 d D . . . .
H31E H 0.3843 0.8618 -0.0076 0.206 Uiso 1 1 calc R U . . .
H31F H 0.3329 0.7657 -0.0215 0.206 Uiso 1 1 calc R U . . .
C318 C 0.2753(8) 0.8507(10) 0.0359(9) 0.221(7) Uani 1 1 d D . . . .
H31G H 0.2957 0.8856 0.0930 0.266 Uiso 1 1 calc R U . . .
H31H H 0.2498 0.8907 -0.0093 0.266 Uiso 1 1 calc R U . . .
C319 C 0.2049(9) 0.7909(10) 0.0360(12) 0.270(10) Uani 1 1 d D . . . .
H31I H 0.2025 0.7413 -0.0059 0.406 Uiso 1 1 calc R U . . .
H31J H 0.1445 0.8170 0.0193 0.406 Uiso 1 1 calc R U . . .
H31K H 0.2164 0.7709 0.0945 0.406 Uiso 1 1 calc R U . . .
C410 C 0.8922(3) 1.0707(2) 0.2044(3) 0.0384(10) Uani 1 1 d . . . . .
H410 H 0.9001 1.0972 0.1550 0.046 Uiso 1 1 calc R U . . .
C411 C 0.8878(3) 1.1223(2) 0.2763(3) 0.0415(11) Uani 1 1 d . . . . .
C412 C 0.8795(3) 1.0826(3) 0.3488(3) 0.0434(11) Uani 1 1 d . . . . .
H412 H 0.8799 1.1179 0.3994 0.052 Uiso 1 1 calc R U . . .
C413 C 0.8707(3) 0.9931(2) 0.3495(3) 0.0372(10) Uani 1 1 d . . . . .
H413 H 0.8645 0.9674 0.3998 0.045 Uiso 1 1 calc R U . . .
C414 C 0.8932(4) 1.2208(3) 0.2765(4) 0.0607(15) Uani 1 1 d . . . . .
H41M H 0.9556 1.2459 0.3134 0.091 Uiso 1 1 calc R U . . .
H41N H 0.8442 1.2430 0.2993 0.091 Uiso 1 1 calc R U . . .
H41L H 0.8833 1.2371 0.2168 0.091 Uiso 1 1 calc R U . . .
C415 C 1.1059(4) 0.9245(4) 0.2706(5) 0.081(2) Uani 1 1 d . . . . .
H41A H 1.0790 0.9702 0.2993 0.097 Uiso 1 1 calc R U . . .
H41B H 1.0969 0.9389 0.2098 0.097 Uiso 1 1 calc R U . . .
C416 C 1.2052(5) 0.9296(5) 0.3137(8) 0.159(5) Uani 1 1 d . . . . .
H41C H 1.2135 0.9384 0.3770 0.190 Uiso 1 1 calc R U . . .
H41D H 1.2334 0.9834 0.2973 0.190 Uiso 1 1 calc R U . . .
C417 C 1.2636(4) 0.8597(5) 0.3018(5) 0.084(2) Uani 1 1 d . . . . .
H41E H 1.2593 0.8518 0.2392 0.100 Uiso 1 1 calc R U . . .
H41F H 1.2364 0.8048 0.3172 0.100 Uiso 1 1 calc R U . . .
C418 C 1.3657(5) 0.8741(5) 0.3538(6) 0.112(3) Uani 1 1 d . . . . .
H41G H 1.3697 0.8895 0.4155 0.134 Uiso 1 1 calc R U . . .
H41H H 1.3947 0.9248 0.3330 0.134 Uiso 1 1 calc R U . . .
C419 C 1.4232(6) 0.7987(7) 0.3504(8) 0.165(5) Uani 1 1 d . . . . .
H41I H 1.3881 0.7450 0.3575 0.247 Uiso 1 1 calc R U . . .
H41J H 1.4832 0.8083 0.3975 0.247 Uiso 1 1 calc R U . . .
H41K H 1.4360 0.7936 0.2940 0.247 Uiso 1 1 calc R U . . .
C214 C 0.6224(3) 0.4786(3) 0.5004(3) 0.0511(12) Uani 1 1 d . . . . .
H21L H 0.6742 0.4448 0.5298 0.077 Uiso 1 1 calc R U . . .
H21M H 0.5683 0.4388 0.4657 0.077 Uiso 1 1 calc R U . . .
H21N H 0.6036 0.5139 0.5441 0.077 Uiso 1 1 calc R U . . .
H33O H 0.591(3) 0.6707(19) 0.127(3) 0.061 Uiso 1 1 d D U . . .
H23O H 0.755(2) 0.840(3) 0.400(3) 0.061 Uiso 1 1 d D U . . .
H13O H 0.886(3) 0.647(2) 0.070(3) 0.061 Uiso 1 1 d D U . . .
H43O H 1.042(4) 0.832(3) 0.315(2) 0.061 Uiso 1 1 d D 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 O11 1.953(3) . ?
Ni1 N11 1.971(3) . ?
Ni1 O32 2.046(2) . ?
Ni1 O12 2.060(2) . ?
Ni1 O13 2.147(3) . ?
Ni1 O22 2.223(2) . ?
Ni2 O21 1.963(3) . ?
Ni2 N21 1.975(3) . ?
Ni2 O42 2.033(2) . ?
Ni2 O22 2.059(3) . ?
Ni2 O23 2.093(3) . ?
Ni2 O12 2.191(2) . ?
Ni3 O31 1.964(3) . ?
Ni3 N31 1.979(3) . ?
Ni3 O22 2.050(2) . ?
Ni3 O32 2.062(2) . ?
Ni3 O33 2.117(3) . ?
Ni3 O42 2.285(3) . ?
Ni4 O41 1.965(3) . ?
Ni4 N41 1.979(3) . ?
Ni4 O42 2.037(3) . ?
Ni4 O12 2.061(2) . ?
Ni4 O43 2.134(3) . ?
Ni4 O32 2.244(3) . ?
N11 C17 1.294(5) . ?
N11 C18 1.414(5) . ?
N21 C27 1.284(5) . ?
N21 C28 1.424(5) . ?
N31 C37 1.294(5) . ?
N31 C38 1.416(5) . ?
N41 C47 1.298(5) . ?
N41 C48 1.405(5) . ?
O11 C11 1.322(4) . ?
O12 C19 1.368(4) . ?
O13 C115 1.433(5) . ?
O13 H13O 0.827(19) . ?
O21 C21 1.318(5) . ?
O22 C29 1.367(4) . ?
O23 C215 1.427(5) . ?
O23 H23O 0.853(19) . ?
O31 C31 1.320(4) . ?
O32 C39 1.362(5) . ?
O33 C315 1.434(5) . ?
O33 H33O 0.829(19) . ?
O41 C41 1.320(5) . ?
O42 C49 1.365(4) . ?
O43 C415 1.421(6) . ?
O43 H43O 0.847(19) . ?
C11 C16 1.411(5) . ?
C11 C12 1.428(5) . ?
C12 C13 1.406(5) . ?
C12 C17 1.430(5) . ?
C13 C14 1.371(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C113 1.393(5) . ?
C18 C19 1.407(5) . ?
C19 C110 1.377(5) . ?
C21 C26 1.408(5) . ?
C21 C22 1.425(5) . ?
C22 C23 1.415(5) . ?
C22 C27 1.433(5) . ?
C23 C24 1.365(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C213 1.391(5) . ?
C28 C29 1.396(5) . ?
C29 C210 1.381(5) . ?
C31 C36 1.406(6) . ?
C31 C32 1.431(6) . ?
C32 C33 1.413(5) . ?
C32 C37 1.429(6) . ?
C33 C34 1.357(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.370(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C310 1.392(6) . ?
C38 C39 1.418(5) . ?
C39 C313 1.386(5) . ?
C41 C46 1.410(6) . ?
C41 C42 1.429(6) . ?
C42 C43 1.395(6) . ?
C42 C47 1.439(6) . ?
C43 C44 1.370(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.401(6) . ?
C48 C410 1.402(5) . ?
C49 C413 1.394(5) . ?
C110 C111 1.390(5) . ?
C110 H110 0.9500 . ?
C111 C112 1.394(5) . ?
C111 H111 0.9500 . ?
C112 C113 1.374(5) . ?
C112 C114 1.511(5) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C16A 1.415(11) . ?
C115 C16B 1.562(11) . ?
C115 H5A 0.9900 . ?
C115 H5B 0.9900 . ?
C115 H5C 0.9900 . ?
C115 H5D 0.9900 . ?
C16A C17A 1.588(13) . ?
C16A H6A 0.9900 . ?
C16A H6B 0.9900 . ?
C16B C17B 1.171(18) . ?
C16B H6C 0.9900 . ?
C16B H6D 0.9900 . ?
C17A C118 1.758(13) . ?
C17A H7A 0.9900 . ?
C17A H7B 0.9900 . ?
C17B C118 1.44(2) . ?
C17B H7C 0.9900 . ?
C17B H7D 0.9900 . ?
C210 C211 1.390(6) . ?
C210 H210 0.9500 . ?
C211 C212 1.379(6) . ?
C211 H211 0.9500 . ?
C212 C213 1.375(6) . ?
C212 C214 1.506(6) . ?
C213 H213 0.9500 . ?
C215 C216 1.479(7) . ?
C215 H21A 0.9900 . ?
C215 H21B 0.9900 . ?
C216 C217 1.503(7) . ?
C216 H21C 0.9900 . ?
C216 H21D 0.9900 . ?
C217 C218 1.510(8) . ?
C217 H21E 0.9900 . ?
C217 H21F 0.9900 . ?
C218 C219 1.464(9) . ?
C218 H21G 0.9900 . ?
C218 H21H 0.9900 . ?
C219 H21I 0.9800 . ?
C219 H21J 0.9800 . ?
C219 H21K 0.9800 . ?
C310 C311 1.377(6) . ?
C310 H310 0.9500 . ?
C311 C312 1.385(6) . ?
C311 C314 1.507(6) . ?
C312 C313 1.382(6) . ?
C312 H312 0.9500 . ?
C313 H313 0.9500 . ?
C314 H31M 0.9800 . ?
C314 H31N 0.9800 . ?
C314 H31L 0.9800 . ?
C315 C316 1.489(7) . ?
C315 H31A 0.9900 . ?
C315 H31B 0.9900 . ?
C316 C317 1.563(10) . ?
C316 H31C 0.9900 . ?
C316 H31D 0.9900 . ?
C317 C318 1.396(10) . ?
C317 H31E 0.9900 . ?
C317 H31F 0.9900 . ?
C318 C319 1.347(12) . ?
C318 H31G 0.9900 . ?
C318 H31H 0.9900 . ?
C319 H31I 0.9800 . ?
C319 H31J 0.9800 . ?
C319 H31K 0.9800 . ?
C410 C411 1.384(6) . ?
C410 H410 0.9500 . ?
C411 C412 1.384(6) . ?
C411 C414 1.519(5) . ?
C412 C413 1.381(5) . ?
C412 H412 0.9500 . ?
C413 H413 0.9500 . ?
C414 H41M 0.9800 . ?
C414 H41N 0.9800 . ?
C414 H41L 0.9800 . ?
C415 C416 1.426(9) . ?
C415 H41A 0.9900 . ?
C415 H41B 0.9900 . ?
C416 C417 1.468(10) . ?
C416 H41C 0.9900 . ?
C416 H41D 0.9900 . ?
C417 C418 1.494(9) . ?
C417 H41E 0.9900 . ?
C417 H41F 0.9900 . ?
C418 C419 1.499(11) . ?
C418 H41G 0.9900 . ?
C418 H41H 0.9900 . ?
C419 H41I 0.9800 . ?
C419 H41J 0.9800 . ?
C419 H41K 0.9800 . ?
C214 H21L 0.9800 . ?
C214 H21M 0.9800 . ?
C214 H21N 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Ni1 N11 94.12(12) . . ?
O11 Ni1 O32 97.72(10) . . ?
N11 Ni1 O32 168.14(12) . . ?
O11 Ni1 O12 169.34(11) . . ?
N11 Ni1 O12 82.39(11) . . ?
O32 Ni1 O12 86.05(10) . . ?
O11 Ni1 O13 102.21(11) . . ?
N11 Ni1 O13 90.54(12) . . ?
O32 Ni1 O13 86.42(10) . . ?
O12 Ni1 O13 87.93(10) . . ?
O11 Ni1 O22 91.18(10) . . ?
N11 Ni1 O22 98.63(11) . . ?
O32 Ni1 O22 81.74(9) . . ?
O12 Ni1 O22 79.46(10) . . ?
O13 Ni1 O22 163.22(10) . . ?
O21 Ni2 N21 93.77(12) . . ?
O21 Ni2 O42 97.44(11) . . ?
N21 Ni2 O42 168.77(12) . . ?
O21 Ni2 O22 171.22(10) . . ?
N21 Ni2 O22 82.44(12) . . ?
O42 Ni2 O22 86.58(10) . . ?
O21 Ni2 O23 101.29(11) . . ?
N21 Ni2 O23 88.72(12) . . ?
O42 Ni2 O23 88.28(10) . . ?
O22 Ni2 O23 86.59(11) . . ?
O21 Ni2 O12 92.57(10) . . ?
N21 Ni2 O12 98.34(11) . . ?
O42 Ni2 O12 82.03(9) . . ?
O22 Ni2 O12 80.20(9) . . ?
O23 Ni2 O12 164.02(10) . . ?
O31 Ni3 N31 94.20(12) . . ?
O31 Ni3 O22 97.51(10) . . ?
N31 Ni3 O22 167.62(12) . . ?
O31 Ni3 O32 168.46(11) . . ?
N31 Ni3 O32 82.05(12) . . ?
O22 Ni3 O32 85.68(10) . . ?
O31 Ni3 O33 102.34(11) . . ?
N31 Ni3 O33 93.68(12) . . ?
O22 Ni3 O33 87.77(10) . . ?
O32 Ni3 O33 88.84(11) . . ?
O31 Ni3 O42 91.32(10) . . ?
N31 Ni3 O42 95.28(11) . . ?
O22 Ni3 O42 80.47(9) . . ?
O32 Ni3 O42 78.22(10) . . ?
O33 Ni3 O42 163.06(10) . . ?
O41 Ni4 N41 94.33(12) . . ?
O41 Ni4 O42 170.39(11) . . ?
N41 Ni4 O42 81.90(11) . . ?
O41 Ni4 O12 98.27(11) . . ?
N41 Ni4 O12 167.11(12) . . ?
O42 Ni4 O12 85.23(10) . . ?
O41 Ni4 O43 99.32(12) . . ?
N41 Ni4 O43 92.19(12) . . ?
O42 Ni4 O43 89.69(12) . . ?
O12 Ni4 O43 88.42(11) . . ?
O41 Ni4 O32 91.95(10) . . ?
N41 Ni4 O32 95.88(11) . . ?
O42 Ni4 O32 79.71(10) . . ?
O12 Ni4 O32 81.08(9) . . ?
O43 Ni4 O32 165.60(11) . . ?
C17 N11 C18 123.8(3) . . ?
C17 N11 Ni1 125.3(3) . . ?
C18 N11 Ni1 110.5(2) . . ?
C27 N21 C28 124.6(3) . . ?
C27 N21 Ni2 125.2(3) . . ?
C28 N21 Ni2 109.9(2) . . ?
C37 N31 C38 123.7(3) . . ?
C37 N31 Ni3 124.8(3) . . ?
C38 N31 Ni3 111.4(2) . . ?
C47 N41 C48 123.6(3) . . ?
C47 N41 Ni4 125.1(3) . . ?
C48 N41 Ni4 111.3(3) . . ?
C11 O11 Ni1 124.7(2) . . ?
C19 O12 Ni1 106.7(2) . . ?
C19 O12 Ni4 135.3(2) . . ?
Ni1 O12 Ni4 98.02(10) . . ?
C19 O12 Ni2 117.8(2) . . ?
Ni1 O12 Ni2 100.67(10) . . ?
Ni4 O12 Ni2 92.59(9) . . ?
C115 O13 Ni1 132.9(3) . . ?
C115 O13 H13O 110(4) . . ?
Ni1 O13 H13O 103(4) . . ?
C21 O21 Ni2 123.9(2) . . ?
C29 O22 Ni3 135.3(2) . . ?
C29 O22 Ni2 106.9(2) . . ?
Ni3 O22 Ni2 98.74(10) . . ?
C29 O22 Ni1 117.6(2) . . ?
Ni3 O22 Ni1 92.60(10) . . ?
Ni2 O22 Ni1 99.67(10) . . ?
C215 O23 Ni2 131.8(3) . . ?
C215 O23 H23O 110(3) . . ?
Ni2 O23 H23O 118(4) . . ?
C31 O31 Ni3 124.4(3) . . ?
C39 O32 Ni1 138.7(2) . . ?
C39 O32 Ni3 107.7(2) . . ?
Ni1 O32 Ni3 97.61(11) . . ?
C39 O32 Ni4 112.7(2) . . ?
Ni1 O32 Ni4 92.84(10) . . ?
Ni3 O32 Ni4 101.31(10) . . ?
C315 O33 Ni3 129.0(3) . . ?
C315 O33 H33O 106(4) . . ?
Ni3 O33 H33O 109(4) . . ?
C41 O41 Ni4 123.7(2) . . ?
C49 O42 Ni2 137.8(2) . . ?
C49 O42 Ni4 107.5(2) . . ?
Ni2 O42 Ni4 98.19(10) . . ?
C49 O42 Ni3 114.3(2) . . ?
Ni2 O42 Ni3 92.32(9) . . ?
Ni4 O42 Ni3 100.74(10) . . ?
C415 O43 Ni4 126.5(3) . . ?
C415 O43 H43O 116(4) . . ?
Ni4 O43 H43O 99(4) . . ?
O11 C11 C16 117.6(4) . . ?
O11 C11 C12 125.0(4) . . ?
C16 C11 C12 117.3(3) . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 C17 116.6(4) . . ?
C11 C12 C17 124.4(3) . . ?
C14 C13 C12 122.4(4) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 118.5(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 121.7(4) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
N11 C17 C12 125.5(4) . . ?
N11 C17 H17 117.3 . . ?
C12 C17 H17 117.3 . . ?
C113 C18 C19 119.3(3) . . ?
C113 C18 N11 125.6(3) . . ?
C19 C18 N11 114.7(3) . . ?
O12 C19 C110 122.1(3) . . ?
O12 C19 C18 118.6(3) . . ?
C110 C19 C18 119.4(3) . . ?
O21 C21 C26 118.9(4) . . ?
O21 C21 C22 124.1(4) . . ?
C26 C21 C22 117.0(4) . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 C27 116.0(4) . . ?
C21 C22 C27 125.1(4) . . ?
C24 C23 C22 122.8(4) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C23 C24 C25 117.8(4) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 122.2(4) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
N21 C27 C22 125.0(4) . . ?
N21 C27 H27 117.5 . . ?
C22 C27 H27 117.5 . . ?
C213 C28 C29 120.1(4) . . ?
C213 C28 N21 124.6(4) . . ?
C29 C28 N21 115.1(3) . . ?
O22 C29 C210 122.7(4) . . ?
O22 C29 C28 118.5(3) . . ?
C210 C29 C28 118.8(4) . . ?
O31 C31 C36 118.4(4) . . ?
O31 C31 C32 124.9(4) . . ?
C36 C31 C32 116.7(3) . . ?
C33 C32 C37 115.8(4) . . ?
C33 C32 C31 119.0(4) . . ?
C37 C32 C31 125.2(3) . . ?
C34 C33 C32 122.2(4) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 118.9(4) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 122.2(4) . . ?
C35 C36 H36 118.9 . . ?
C31 C36 H36 118.9 . . ?
N31 C37 C32 125.3(4) . . ?
N31 C37 H37 117.3 . . ?
C32 C37 H37 117.3 . . ?
C310 C38 N31 125.6(4) . . ?
C310 C38 C39 120.0(4) . . ?
N31 C38 C39 114.4(3) . . ?
O32 C39 C313 124.0(3) . . ?
O32 C39 C38 118.2(3) . . ?
C313 C39 C38 117.8(4) . . ?
O41 C41 C46 118.1(4) . . ?
O41 C41 C42 125.5(4) . . ?
C46 C41 C42 116.4(4) . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 C47 114.9(4) . . ?
C41 C42 C47 124.9(4) . . ?
C44 C43 C42 121.7(5) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 118.8(5) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 121.2(4) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C41 121.6(5) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
N41 C47 C42 124.8(4) . . ?
N41 C47 H47 117.6 . . ?
C42 C47 H47 117.6 . . ?
C49 C48 C410 119.5(4) . . ?
C49 C48 N41 114.3(3) . . ?
C410 C48 N41 126.0(4) . . ?
O42 C49 C413 122.5(4) . . ?
O42 C49 C48 118.0(3) . . ?
C413 C49 C48 119.4(3) . . ?
C19 C110 C111 120.2(3) . . ?
C19 C110 H110 119.9 . . ?
C111 C110 H110 119.9 . . ?
C110 C111 C112 121.2(4) . . ?
C110 C111 H111 119.4 . . ?
C112 C111 H111 119.4 . . ?
C113 C112 C111 118.2(4) . . ?
C113 C112 C114 120.7(4) . . ?
C111 C112 C114 121.0(4) . . ?
C112 C113 C18 121.8(4) . . ?
C112 C113 H113 119.1 . . ?
C18 C113 H113 119.1 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C16A C115 O13 113.5(6) . . ?
O13 C115 C16B 108.4(5) . . ?
C16A C115 H5A 108.9 . . ?
O13 C115 H5A 108.9 . . ?
C16A C115 H5B 108.9 . . ?
O13 C115 H5B 108.9 . . ?
H5A C115 H5B 107.7 . . ?
O13 C115 H5C 110.0 . . ?
C16B C115 H5C 110.0 . . ?
O13 C115 H5D 110.0 . . ?
C16B C115 H5D 110.0 . . ?
H5C C115 H5D 108.4 . . ?
C115 C16A C17A 119.3(9) . . ?
C115 C16A H6A 107.5 . . ?
C17A C16A H6A 107.5 . . ?
C115 C16A H6B 107.5 . . ?
C17A C16A H6B 107.5 . . ?
H6A C16A H6B 107.0 . . ?
C17B C16B C115 145.4(16) . . ?
C17B C16B H6C 100.5 . . ?
C115 C16B H6C 100.5 . . ?
C17B C16B H6D 100.5 . . ?
C115 C16B H6D 100.5 . . ?
H6C C16B H6D 104.3 . . ?
C16A C17A C118 143.1(7) . . ?
C16A C17A H7A 101.2 . . ?
C118 C17A H7A 101.2 . . ?
C16A C17A H7B 101.2 . . ?
C118 C17A H7B 101.2 . . ?
H7A C17A H7B 104.5 . . ?
C16B C17B C118 162(2) . . ?
C16B C17B H7C 95.7 . . ?
C118 C17B H7C 95.7 . . ?
C16B C17B H7D 95.7 . . ?
C118 C17B H7D 95.7 . . ?
H7C C17B H7D 103.3 . . ?
C29 C210 C211 119.4(4) . . ?
C29 C210 H210 120.3 . . ?
C211 C210 H210 120.3 . . ?
C212 C211 C210 122.8(4) . . ?
C212 C211 H211 118.6 . . ?
C210 C211 H211 118.6 . . ?
C213 C212 C211 117.1(4) . . ?
C213 C212 C214 121.2(4) . . ?
C211 C212 C214 121.7(4) . . ?
C212 C213 C28 121.8(4) . . ?
C212 C213 H213 119.1 . . ?
C28 C213 H213 119.1 . . ?
O23 C215 C216 113.1(4) . . ?
O23 C215 H21A 109.0 . . ?
C216 C215 H21A 109.0 . . ?
O23 C215 H21B 109.0 . . ?
C216 C215 H21B 109.0 . . ?
H21A C215 H21B 107.8 . . ?
C215 C216 C217 114.5(4) . . ?
C215 C216 H21C 108.6 . . ?
C217 C216 H21C 108.6 . . ?
C215 C216 H21D 108.6 . . ?
C217 C216 H21D 108.6 . . ?
H21C C216 H21D 107.6 . . ?
C216 C217 C218 112.5(5) . . ?
C216 C217 H21E 109.1 . . ?
C218 C217 H21E 109.1 . . ?
C216 C217 H21F 109.1 . . ?
C218 C217 H21F 109.1 . . ?
H21E C217 H21F 107.8 . . ?
C219 C218 C217 114.7(6) . . ?
C219 C218 H21G 108.6 . . ?
C217 C218 H21G 108.6 . . ?
C219 C218 H21H 108.6 . . ?
C217 C218 H21H 108.6 . . ?
H21G C218 H21H 107.6 . . ?
C218 C219 H21I 109.5 . . ?
C218 C219 H21J 109.5 . . ?
H21I C219 H21J 109.5 . . ?
C218 C219 H21K 109.5 . . ?
H21I C219 H21K 109.5 . . ?
H21J C219 H21K 109.5 . . ?
C311 C310 C38 121.4(4) . . ?
C311 C310 H310 119.3 . . ?
C38 C310 H310 119.3 . . ?
C310 C311 C312 117.9(4) . . ?
C310 C311 C314 120.9(4) . . ?
C312 C311 C314 121.1(4) . . ?
C313 C312 C311 122.0(4) . . ?
C313 C312 H312 119.0 . . ?
C311 C312 H312 119.0 . . ?
C312 C313 C39 120.6(4) . . ?
C312 C313 H313 119.7 . . ?
C39 C313 H313 119.7 . . ?
C311 C314 H31M 109.5 . . ?
C311 C314 H31N 109.5 . . ?
H31M C314 H31N 109.5 . . ?
C311 C314 H31L 109.5 . . ?
H31M C314 H31L 109.5 . . ?
H31N C314 H31L 109.5 . . ?
O33 C315 C316 110.7(4) . . ?
O33 C315 H31A 109.5 . . ?
C316 C315 H31A 109.5 . . ?
O33 C315 H31B 109.5 . . ?
C316 C315 H31B 109.5 . . ?
H31A C315 H31B 108.1 . . ?
C315 C316 C317 108.7(5) . . ?
C315 C316 H31C 110.0 . . ?
C317 C316 H31C 110.0 . . ?
C315 C316 H31D 110.0 . . ?
C317 C316 H31D 110.0 . . ?
H31C C316 H31D 108.3 . . ?
C318 C317 C316 117.2(9) . . ?
C318 C317 H31E 108.0 . . ?
C316 C317 H31E 108.0 . . ?
C318 C317 H31F 108.0 . . ?
C316 C317 H31F 108.0 . . ?
H31E C317 H31F 107.2 . . ?
C319 C318 C317 115.6(15) . . ?
C319 C318 H31G 108.4 . . ?
C317 C318 H31G 108.4 . . ?
C319 C318 H31H 108.4 . . ?
C317 C318 H31H 108.4 . . ?
H31G C318 H31H 107.4 . . ?
C318 C319 H31I 109.5 . . ?
C318 C319 H31J 109.5 . . ?
H31I C319 H31J 109.5 . . ?
C318 C319 H31K 109.5 . . ?
H31I C319 H31K 109.5 . . ?
H31J C319 H31K 109.5 . . ?
C411 C410 C48 120.6(4) . . ?
C411 C410 H410 119.7 . . ?
C48 C410 H410 119.7 . . ?
C410 C411 C412 118.9(4) . . ?
C410 C411 C414 120.9(4) . . ?
C412 C411 C414 120.3(4) . . ?
C413 C412 C411 121.7(4) . . ?
C413 C412 H412 119.2 . . ?
C411 C412 H412 119.2 . . ?
C412 C413 C49 119.7(4) . . ?
C412 C413 H413 120.2 . . ?
C49 C413 H413 120.2 . . ?
C411 C414 H41M 109.5 . . ?
C411 C414 H41N 109.5 . . ?
H41M C414 H41N 109.5 . . ?
C411 C414 H41L 109.5 . . ?
H41M C414 H41L 109.5 . . ?
H41N C414 H41L 109.5 . . ?
O43 C415 C416 117.8(5) . . ?
O43 C415 H41A 107.9 . . ?
C416 C415 H41A 107.9 . . ?
O43 C415 H41B 107.9 . . ?
C416 C415 H41B 107.9 . . ?
H41A C415 H41B 107.2 . . ?
C415 C416 C417 122.3(8) . . ?
C415 C416 H41C 106.8 . . ?
C417 C416 H41C 106.8 . . ?
C415 C416 H41D 106.8 . . ?
C417 C416 H41D 106.8 . . ?
H41C C416 H41D 106.6 . . ?
C416 C417 C418 115.5(7) . . ?
C416 C417 H41E 108.4 . . ?
C418 C417 H41E 108.4 . . ?
C416 C417 H41F 108.4 . . ?
C418 C417 H41F 108.4 . . ?
H41E C417 H41F 107.5 . . ?
C417 C418 C419 115.8(7) . . ?
C417 C418 H41G 108.3 . . ?
C419 C418 H41G 108.3 . . ?
C417 C418 H41H 108.3 . . ?
C419 C418 H41H 108.3 . . ?
H41G C418 H41H 107.4 . . ?
C418 C419 H41I 109.5 . . ?
C418 C419 H41J 109.5 . . ?
H41I C419 H41J 109.5 . . ?
C418 C419 H41K 109.5 . . ?
H41I C419 H41K 109.5 . . ?
H41J C419 H41K 109.5 . . ?
C212 C214 H21L 109.5 . . ?
C212 C214 H21M 109.5 . . ?
H21L C214 H21M 109.5 . . ?
C212 C214 H21N 109.5 . . ?
H21L C214 H21N 109.5 . . ?
H21M C214 H21N 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O11 C11 C16 170.9(3) . . . . ?
Ni1 O11 C11 C12 -11.5(5) . . . . ?
O11 C11 C12 C13 -176.7(4) . . . . ?
C16 C11 C12 C13 0.9(6) . . . . ?
O11 C11 C12 C17 4.4(6) . . . . ?
C16 C11 C12 C17 -178.0(4) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C17 C12 C13 C14 178.8(4) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
C14 C15 C16 C11 0.5(7) . . . . ?
O11 C11 C16 C15 176.7(4) . . . . ?
C12 C11 C16 C15 -1.0(6) . . . . ?
C18 N11 C17 C12 -172.9(4) . . . . ?
Ni1 N11 C17 C12 -0.5(6) . . . . ?
C13 C12 C17 N11 -176.7(4) . . . . ?
C11 C12 C17 N11 2.2(7) . . . . ?
C17 N11 C18 C113 16.1(6) . . . . ?
Ni1 N11 C18 C113 -157.3(3) . . . . ?
C17 N11 C18 C19 -171.3(4) . . . . ?
Ni1 N11 C18 C19 15.3(4) . . . . ?
Ni1 O12 C19 C110 156.5(3) . . . . ?
Ni4 O12 C19 C110 35.9(5) . . . . ?
Ni2 O12 C19 C110 -91.4(4) . . . . ?
Ni1 O12 C19 C18 -22.4(4) . . . . ?
Ni4 O12 C19 C18 -143.0(3) . . . . ?
Ni2 O12 C19 C18 89.7(3) . . . . ?
C113 C18 C19 O12 178.9(3) . . . . ?
N11 C18 C19 O12 5.8(5) . . . . ?
C113 C18 C19 C110 -0.1(6) . . . . ?
N11 C18 C19 C110 -173.1(4) . . . . ?
Ni2 O21 C21 C26 161.8(3) . . . . ?
Ni2 O21 C21 C22 -18.5(5) . . . . ?
O21 C21 C22 C23 -177.3(4) . . . . ?
C26 C21 C22 C23 2.4(6) . . . . ?
O21 C21 C22 C27 3.2(6) . . . . ?
C26 C21 C22 C27 -177.1(4) . . . . ?
C21 C22 C23 C24 -3.1(6) . . . . ?
C27 C22 C23 C24 176.5(4) . . . . ?
C22 C23 C24 C25 1.7(6) . . . . ?
C23 C24 C25 C26 0.4(7) . . . . ?
C24 C25 C26 C21 -1.0(7) . . . . ?
O21 C21 C26 C25 179.2(4) . . . . ?
C22 C21 C26 C25 -0.5(6) . . . . ?
C28 N21 C27 C22 -177.5(3) . . . . ?
Ni2 N21 C27 C22 -4.9(5) . . . . ?
C23 C22 C27 N21 -169.8(4) . . . . ?
C21 C22 C27 N21 9.8(6) . . . . ?
C27 N21 C28 C213 13.0(6) . . . . ?
Ni2 N21 C28 C213 -160.5(3) . . . . ?
C27 N21 C28 C29 -171.2(3) . . . . ?
Ni2 N21 C28 C29 15.2(4) . . . . ?
Ni3 O22 C29 C210 36.1(5) . . . . ?
Ni2 O22 C29 C210 158.2(3) . . . . ?
Ni1 O22 C29 C210 -90.9(4) . . . . ?
Ni3 O22 C29 C28 -144.3(3) . . . . ?
Ni2 O22 C29 C28 -22.2(4) . . . . ?
Ni1 O22 C29 C28 88.7(3) . . . . ?
C213 C28 C29 O22 -178.5(3) . . . . ?
N21 C28 C29 O22 5.6(5) . . . . ?
C213 C28 C29 C210 1.2(5) . . . . ?
N21 C28 C29 C210 -174.7(3) . . . . ?
Ni3 O31 C31 C36 -171.5(3) . . . . ?
Ni3 O31 C31 C32 7.2(6) . . . . ?
O31 C31 C32 C33 -176.0(4) . . . . ?
C36 C31 C32 C33 2.7(6) . . . . ?
O31 C31 C32 C37 1.6(7) . . . . ?
C36 C31 C32 C37 -179.6(4) . . . . ?
C37 C32 C33 C34 -179.0(4) . . . . ?
C31 C32 C33 C34 -1.1(6) . . . . ?
C32 C33 C34 C35 -1.0(7) . . . . ?
C33 C34 C35 C36 1.4(7) . . . . ?
C34 C35 C36 C31 0.3(7) . . . . ?
O31 C31 C36 C35 176.4(4) . . . . ?
C32 C31 C36 C35 -2.4(6) . . . . ?
C38 N31 C37 C32 177.6(4) . . . . ?
Ni3 N31 C37 C32 -6.1(6) . . . . ?
C33 C32 C37 N31 175.4(4) . . . . ?
C31 C32 C37 N31 -2.3(7) . . . . ?
C37 N31 C38 C310 -16.6(6) . . . . ?
Ni3 N31 C38 C310 166.6(3) . . . . ?
C37 N31 C38 C39 165.3(4) . . . . ?
Ni3 N31 C38 C39 -11.5(4) . . . . ?
Ni1 O32 C39 C313 -34.1(6) . . . . ?
Ni3 O32 C39 C313 -159.2(3) . . . . ?
Ni4 O32 C39 C313 89.9(4) . . . . ?
Ni1 O32 C39 C38 148.0(3) . . . . ?
Ni3 O32 C39 C38 22.9(4) . . . . ?
Ni4 O32 C39 C38 -88.0(3) . . . . ?
C310 C38 C39 O32 173.2(3) . . . . ?
N31 C38 C39 O32 -8.6(5) . . . . ?
C310 C38 C39 C313 -4.8(5) . . . . ?
N31 C38 C39 C313 173.5(3) . . . . ?
Ni4 O41 C41 C46 -167.5(3) . . . . ?
Ni4 O41 C41 C42 11.8(5) . . . . ?
O41 C41 C42 C43 -177.1(4) . . . . ?
C46 C41 C42 C43 2.2(6) . . . . ?
O41 C41 C42 C47 0.0(7) . . . . ?
C46 C41 C42 C47 179.3(4) . . . . ?
C41 C42 C43 C44 0.2(7) . . . . ?
C47 C42 C43 C44 -177.2(4) . . . . ?
C42 C43 C44 C45 -1.6(7) . . . . ?
C43 C44 C45 C46 0.5(7) . . . . ?
C44 C45 C46 C41 2.1(7) . . . . ?
O41 C41 C46 C45 176.0(4) . . . . ?
C42 C41 C46 C45 -3.3(6) . . . . ?
C48 N41 C47 C42 178.3(4) . . . . ?
Ni4 N41 C47 C42 -1.0(6) . . . . ?
C43 C42 C47 N41 171.2(4) . . . . ?
C41 C42 C47 N41 -6.1(7) . . . . ?
C47 N41 C48 C49 170.5(4) . . . . ?
Ni4 N41 C48 C49 -10.1(4) . . . . ?
C47 N41 C48 C410 -14.5(6) . . . . ?
Ni4 N41 C48 C410 164.9(3) . . . . ?
Ni2 O42 C49 C413 -32.0(6) . . . . ?
Ni4 O42 C49 C413 -156.8(3) . . . . ?
Ni3 O42 C49 C413 92.3(4) . . . . ?
Ni2 O42 C49 C48 150.1(3) . . . . ?
Ni4 O42 C49 C48 25.3(4) . . . . ?
Ni3 O42 C49 C48 -85.6(4) . . . . ?
C410 C48 C49 O42 173.6(3) . . . . ?
N41 C48 C49 O42 -11.0(5) . . . . ?
C410 C48 C49 C413 -4.3(6) . . . . ?
N41 C48 C49 C413 171.0(3) . . . . ?
O12 C19 C110 C111 -179.6(4) . . . . ?
C18 C19 C110 C111 -0.7(6) . . . . ?
C19 C110 C111 C112 1.8(6) . . . . ?
C110 C111 C112 C113 -2.0(6) . . . . ?
C110 C111 C112 C114 174.4(4) . . . . ?
C111 C112 C113 C18 1.3(6) . . . . ?
C114 C112 C113 C18 -175.2(4) . . . . ?
C19 C18 C113 C112 -0.3(6) . . . . ?
N11 C18 C113 C112 172.0(4) . . . . ?
Ni1 O13 C115 C16A 63.8(8) . . . . ?
Ni1 O13 C115 C16B 118.2(5) . . . . ?
O13 C115 C16A C17A 54.4(11) . . . . ?
O13 C115 C16B C17B -47(2) . . . . ?
C115 C16A C17A C118 93.8(14) . . . . ?
C115 C16B C17B C118 -172(5) . . . . ?
O22 C29 C210 C211 178.5(3) . . . . ?
C28 C29 C210 C211 -1.1(6) . . . . ?
C29 C210 C211 C212 -0.1(6) . . . . ?
C210 C211 C212 C213 1.2(6) . . . . ?
C210 C211 C212 C214 -179.7(4) . . . . ?
C211 C212 C213 C28 -1.2(6) . . . . ?
C214 C212 C213 C28 179.8(4) . . . . ?
C29 C28 C213 C212 0.0(6) . . . . ?
N21 C28 C213 C212 175.5(4) . . . . ?
Ni2 O23 C215 C216 -105.3(4) . . . . ?
O23 C215 C216 C217 -63.4(5) . . . . ?
C215 C216 C217 C218 179.8(4) . . . . ?
C216 C217 C218 C219 178.7(5) . . . . ?
N31 C38 C310 C311 -177.6(4) . . . . ?
C39 C38 C310 C311 0.4(6) . . . . ?
C38 C310 C311 C312 3.6(6) . . . . ?
C38 C310 C311 C314 -173.9(4) . . . . ?
C310 C311 C312 C313 -3.3(6) . . . . ?
C314 C311 C312 C313 174.2(4) . . . . ?
C311 C312 C313 C39 -1.1(6) . . . . ?
O32 C39 C313 C312 -172.7(3) . . . . ?
C38 C39 C313 C312 5.1(5) . . . . ?
Ni3 O33 C315 C316 -78.6(5) . . . . ?
O33 C315 C316 C317 173.7(6) . . . . ?
C315 C316 C317 C318 164.6(11) . . . . ?
C316 C317 C318 C319 -86.8(18) . . . . ?
C49 C48 C410 C411 1.7(6) . . . . ?
N41 C48 C410 C411 -173.1(4) . . . . ?
C48 C410 C411 C412 2.1(7) . . . . ?
C48 C410 C411 C414 -178.6(4) . . . . ?
C410 C411 C412 C413 -3.3(7) . . . . ?
C414 C411 C412 C413 177.4(4) . . . . ?
C411 C412 C413 C49 0.6(7) . . . . ?
O42 C49 C413 C412 -174.7(4) . . . . ?
C48 C49 C413 C412 3.2(6) . . . . ?
Ni4 O43 C415 C416 -161.0(6) . . . . ?
O43 C415 C416 C417 43.4(12) . . . . ?
C415 C416 C417 C418 -178.1(8) . . . . ?
C416 C417 C418 C419 172.9(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C110 H110 O43 0.95 2.39 3.172(5) 139.1 .
C210 H210 O33 0.95 2.42 3.175(5) 136.5 .
C313 H313 O13 0.95 2.45 3.182(5) 134.1 .
C413 H413 O23 0.95 2.47 3.203(5) 134.0 .
C110 H110 O43 0.95 2.39 3.172(5) 139.1 .
C210 H210 O33 0.95 2.42 3.175(5) 136.5 .
C313 H313 O13 0.95 2.45 3.182(5) 134.1 .
C413 H413 O23 0.95 2.47 3.203(5) 134.0 .
O33 H33O O11 0.829(19) 1.86(2) 2.661(4) 163(5) .
O23 H23O O31 0.853(19) 1.92(3) 2.702(4) 153(5) .
O13 H13O O41 0.827(19) 1.87(2) 2.690(4) 170(5) .
O43 H43O O21 0.847(19) 1.91(2) 2.755(4) 173(5) .

_refine_diff_density_max         1.281
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1836045'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C71 H82 N4 Ni4 O12'
_chemical_formula_sum            'C71 H82 N4 Ni4 O12'
_chemical_formula_weight         1418.24

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.2971(5)
_cell_length_b                   15.3346(5)
_cell_length_c                   18.3875(6)
_cell_angle_alpha                87.653(3)
_cell_angle_beta                 76.413(3)
_cell_angle_gamma                73.288(3)
_cell_volume                     3226.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9611
_cell_measurement_theta_min      4.1560
_cell_measurement_theta_max      29.0181

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.216
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44.
Empirical absorption correction 
using spherical harmonics,
implemented in SCALE3 ABSPACK 
scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24139
_diffrn_reflns_av_unetI/netI     0.1496
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.164
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             13743
_reflns_number_gt                8526
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0572P)²] 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         13743
_refine_ls_number_parameters     840
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1666
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      1.004
_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 0.10075(5) 0.76005(4) 0.24451(3) 0.01932(16) Uani 1 1 d . . . . .
Ni2 Ni 0.32557(5) 0.77306(4) 0.13625(3) 0.01857(16) Uani 1 1 d . . . . .
Ni3 Ni 0.35677(5) 0.71679(4) 0.29447(3) 0.02026(16) Uani 1 1 d . . . . .
Ni4 Ni 0.19762(5) 0.91070(4) 0.28610(3) 0.02063(16) Uani 1 1 d . . . . .
N11 N 0.0564(3) 0.6694(3) 0.3159(2) 0.0223(9) Uani 1 1 d . . . . .
N21 N 0.3363(3) 0.8768(2) 0.0701(2) 0.0179(8) Uani 1 1 d . . . . .
N31 N 0.3418(3) 0.5993(3) 0.3374(2) 0.0212(9) Uani 1 1 d . . . . .
N41 N 0.2587(3) 1.0101(3) 0.2387(2) 0.0203(9) Uani 1 1 d . . . . .
O11 O 0.0547(3) 0.7120(2) 0.16216(17) 0.0240(8) Uani 1 1 d . . . . .
O12 O 0.1677(3) 0.7918(2) 0.32913(17) 0.0210(7) Uani 1 1 d . . . . .
O13 O -0.0545(3) 0.8612(2) 0.2865(2) 0.0299(8) Uani 1 1 d D . . . .
O21 O 0.4872(3) 0.7024(2) 0.09654(18) 0.0247(8) Uani 1 1 d . . . . .
O22 O 0.1652(2) 0.8589(2) 0.18547(16) 0.0177(7) Uani 1 1 d . . . . .
O23 O 0.2508(3) 0.7198(2) 0.06313(19) 0.0259(8) Uani 1 1 d D . . . .
O31 O 0.3929(3) 0.7584(2) 0.38270(18) 0.0269(8) Uani 1 1 d . . . . .
O32 O 0.2874(2) 0.6794(2) 0.21444(16) 0.0182(7) Uani 1 1 d . . . . .
O33 O 0.5263(3) 0.6553(2) 0.22901(18) 0.0258(8) Uani 1 1 d D . . . .
O41 O 0.0375(3) 0.9890(2) 0.31872(18) 0.0274(8) Uani 1 1 d . . . . .
O42 O 0.3614(2) 0.8317(2) 0.23352(17) 0.0197(7) Uani 1 1 d . . . . .
O43 O 0.2612(3) 0.9276(2) 0.3784(2) 0.0335(9) Uani 1 1 d D . . . .
C11 C 0.0192(4) 0.6382(3) 0.1647(3) 0.0245(11) Uani 1 1 d . . . . .
C12 C 0.0129(4) 0.5802(3) 0.2266(3) 0.0222(11) Uani 1 1 d . . . . .
C13 C -0.0182(4) 0.4993(3) 0.2208(3) 0.0259(11) Uani 1 1 d . . . . .
H13 H -0.0189 0.4594 0.2616 0.031 Uiso 1 1 calc R U . . .
C14 C -0.0472(4) 0.4768(3) 0.1586(3) 0.0312(12) Uani 1 1 d . . . . .
H14 H -0.0662 0.4215 0.1553 0.037 Uiso 1 1 calc R U . . .
C15 C -0.0482(4) 0.5371(3) 0.1001(3) 0.0284(12) Uani 1 1 d . . . . .
H15 H -0.0722 0.5243 0.0572 0.034 Uiso 1 1 calc R U . . .
C16 C -0.0153(4) 0.6144(3) 0.1033(3) 0.0285(12) Uani 1 1 d . . . . .
H16 H -0.0159 0.6536 0.0619 0.034 Uiso 1 1 calc R U . . .
C17 C 0.0322(4) 0.5978(3) 0.2985(3) 0.0223(11) Uani 1 1 d . . . . .
H17 H 0.0265 0.5533 0.3356 0.027 Uiso 1 1 calc R U . . .
C18 C 0.0597(4) 0.6925(3) 0.3893(3) 0.0220(10) Uani 1 1 d . . . . .
C19 C 0.1124(4) 0.7618(3) 0.3935(3) 0.0210(10) Uani 1 1 d . . . . .
C21 C 0.5657(4) 0.7302(3) 0.0467(3) 0.0230(11) Uani 1 1 d . . . . .
C22 C 0.5425(4) 0.8165(3) 0.0116(3) 0.0213(10) Uani 1 1 d . . . . .
C23 C 0.6339(4) 0.8398(3) -0.0396(3) 0.0261(11) Uani 1 1 d . . . . .
H23 H 0.6181 0.8972 -0.0628 0.031 Uiso 1 1 calc R U . . .
C24 C 0.7447(4) 0.7819(4) -0.0569(3) 0.0301(12) Uani 1 1 d . . . . .
H24 H 0.8055 0.7994 -0.0908 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7672(4) 0.6974(4) -0.0244(3) 0.0295(12) Uani 1 1 d . . . . .
H25 H 0.8436 0.6563 -0.0373 0.035 Uiso 1 1 calc R U . . .
C26 C 0.6810(4) 0.6724(3) 0.0260(3) 0.0265(11) Uani 1 1 d . . . . .
H26 H 0.6993 0.6143 0.0477 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4284(4) 0.8838(3) 0.0244(3) 0.0214(10) Uani 1 1 d . . . . .
H27 H 0.4222 0.9376 -0.0039 0.026 Uiso 1 1 calc R U . . .
C28 C 0.2246(4) 0.9407(3) 0.0772(2) 0.0182(10) Uani 1 1 d . . . . .
C29 C 0.1363(4) 0.9256(3) 0.1355(3) 0.0204(10) Uani 1 1 d . . . . .
C31 C 0.3977(4) 0.7131(4) 0.4450(3) 0.0290(12) Uani 1 1 d . . . . .
C32 C 0.3734(4) 0.6275(3) 0.4583(3) 0.0250(11) Uani 1 1 d . . . . .
C33 C 0.3804(4) 0.5872(4) 0.5283(3) 0.0320(13) Uani 1 1 d . . . . .
H33 H 0.3618 0.5312 0.5380 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4127(5) 0.6252(4) 0.5820(3) 0.0413(15) Uani 1 1 d . . . . .
H34 H 0.4167 0.5964 0.6284 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4399(4) 0.7079(4) 0.5678(3) 0.0390(14) Uani 1 1 d . . . . .
H35 H 0.4648 0.7345 0.6043 0.047 Uiso 1 1 calc R U . . .
C36 C 0.4310(4) 0.7505(4) 0.5023(3) 0.0317(12) Uani 1 1 d . . . . .
H36 H 0.4479 0.8074 0.4947 0.038 Uiso 1 1 calc R U . . .
C37 C 0.3462(4) 0.5763(3) 0.4049(3) 0.0272(12) Uani 1 1 d . . . . .
H37 H 0.3300 0.5206 0.4208 0.033 Uiso 1 1 calc R U . . .
C38 C 0.3280(4) 0.5432(3) 0.2834(3) 0.0244(11) Uani 1 1 d . . . . .
C39 C 0.3073(4) 0.5861(3) 0.2166(3) 0.0211(11) Uani 1 1 d . . . . .
C41 C 0.0005(4) 1.0740(3) 0.2996(3) 0.0295(12) Uani 1 1 d . . . . .
C42 C 0.0723(4) 1.1264(3) 0.2610(3) 0.0257(11) Uani 1 1 d . . . . .
C43 C 0.0219(4) 1.2184(3) 0.2435(3) 0.0330(13) Uani 1 1 d . . . . .
H43 H 0.0707 1.2535 0.2180 0.040 Uiso 1 1 calc R U . . .
C44 C -0.0965(5) 1.2563(4) 0.2634(3) 0.0446(15) Uani 1 1 d . . . . .
H44 H -0.1296 1.3178 0.2521 0.054 Uiso 1 1 calc R U . . .
C45 C -0.1682(5) 1.2052(4) 0.2999(4) 0.0525(18) Uani 1 1 d . . . . .
H45 H -0.2504 1.2316 0.3125 0.063 Uiso 1 1 calc R U . . .
C46 C -0.1216(4) 1.1170(4) 0.3181(3) 0.0377(14) Uani 1 1 d . . . . .
H46 H -0.1725 1.0836 0.3438 0.045 Uiso 1 1 calc R U . . .
C47 C 0.1979(4) 1.0932(3) 0.2342(2) 0.0224(10) Uani 1 1 d . . . . .
H47 H 0.2382 1.1355 0.2118 0.027 Uiso 1 1 calc R U . . .
C48 C 0.3833(4) 0.9811(3) 0.2174(2) 0.0199(10) Uani 1 1 d . . . . .
C49 C 0.4337(4) 0.8865(3) 0.2170(2) 0.0192(10) Uani 1 1 d . . . . .
C110 C 0.1077(4) 0.7923(3) 0.4646(3) 0.0275(12) Uani 1 1 d . . . . .
H110 H 0.1401 0.8404 0.4696 0.033 Uiso 1 1 calc R U . . .
C111 C 0.0567(5) 0.7541(4) 0.5284(3) 0.0392(14) Uani 1 1 d . . . . .
H111 H 0.0558 0.7762 0.5761 0.047 Uiso 1 1 calc R U . . .
C112 C 0.0071(5) 0.6845(4) 0.5244(3) 0.0389(14) Uani 1 1 d . . . . .
C113 C 0.0085(5) 0.6546(4) 0.4534(3) 0.0362(13) Uani 1 1 d . . . . .
H113 H -0.0261 0.6077 0.4488 0.043 Uiso 1 1 calc R U . . .
C114 C -0.0484(7) 0.6435(5) 0.5945(3) 0.083(3) Uani 1 1 d . . . . .
H11A H 0.0115 0.6129 0.6214 0.124 Uiso 1 1 calc R U . . .
H11B H -0.0845 0.5993 0.5808 0.124 Uiso 1 1 calc R U . . .
H11C H -0.1083 0.6919 0.6267 0.124 Uiso 1 1 calc R U . . .
C115 C -0.1646(5) 0.8503(5) 0.3165(5) 0.083(3) Uani 1 1 d D . . . .
H11D H -0.1954 0.8407 0.2732 0.100 Uiso 1 1 calc R U . . .
H11E H -0.1514 0.7919 0.3429 0.100 Uiso 1 1 calc R U . . .
C116 C -0.2494(9) 0.9080(10) 0.3611(7) 0.220(8) Uani 1 1 d D U . . .
H11F H -0.2554 0.9676 0.3371 0.264 Uiso 1 1 calc R U . . .
H11G H -0.2207 0.9119 0.4066 0.264 Uiso 1 1 calc R U . . .
C117 C -0.3690(18) 0.905(2) 0.3883(11) 0.392(14) Uani 1 1 d . U . . .
H11H H -0.3965 0.8863 0.3470 0.587 Uiso 1 1 calc R U . . .
H11I H -0.4189 0.9649 0.4081 0.587 Uiso 1 1 calc R U . . .
H11J H -0.3722 0.8602 0.4281 0.587 Uiso 1 1 calc R U . . .
C210 C 0.0222(4) 0.9803(3) 0.1429(3) 0.0255(11) Uani 1 1 d . . . . .
H210 H -0.0389 0.9692 0.1811 0.031 Uiso 1 1 calc R U . . .
C211 C -0.0020(4) 1.0508(3) 0.0945(3) 0.0288(12) Uani 1 1 d . . . . .
H211 H -0.0801 1.0884 0.1006 0.035 Uiso 1 1 calc R U . . .
C212 C 0.0848(4) 1.0684(3) 0.0370(3) 0.0278(12) Uani 1 1 d . . . . .
C213 C 0.1979(4) 1.0113(3) 0.0285(3) 0.0217(10) Uani 1 1 d . . . . .
H213 H 0.2581 1.0207 -0.0113 0.026 Uiso 1 1 calc R U . . .
C214 C 0.0568(5) 1.1448(4) -0.0155(3) 0.0411(15) Uani 1 1 d . . . . .
H21A H 0.1232 1.1377 -0.0587 0.062 Uiso 1 1 calc R U . . .
H21B H 0.0414 1.2031 0.0105 0.062 Uiso 1 1 calc R U . . .
H21C H -0.0123 1.1433 -0.0327 0.062 Uiso 1 1 calc R U . . .
C215 C 0.2689(5) 0.7361(4) -0.0152(3) 0.0372(14) Uani 1 1 d . . . . .
H21D H 0.3533 0.7276 -0.0357 0.045 Uiso 1 1 calc R U . . .
H21E H 0.2279 0.8007 -0.0217 0.045 Uiso 1 1 calc R U . . .
C216 C 0.2296(7) 0.6781(5) -0.0613(5) 0.075(2) Uani 1 1 d . . . . .
H21F H 0.1433 0.6933 -0.0472 0.089 Uiso 1 1 calc R U . . .
H21G H 0.2530 0.6918 -0.1149 0.089 Uiso 1 1 calc R U . . .
C217 C 0.2764(7) 0.5867(7) -0.0517(4) 0.090(3) Uani 1 1 d . . . . .
H21H H 0.2480 0.5520 -0.0837 0.108 Uiso 1 1 calc R U . . .
H21I H 0.2461 0.5729 0.0010 0.108 Uiso 1 1 calc R U . . .
C218 C 0.4112(8) 0.5517(7) -0.0697(6) 0.128(4) Uani 1 1 d . . . . .
H21J H 0.4432 0.5724 -0.1191 0.192 Uiso 1 1 calc R U . . .
H21K H 0.4358 0.4850 -0.0697 0.192 Uiso 1 1 calc R U . . .
H21L H 0.4401 0.5756 -0.0318 0.192 Uiso 1 1 calc R U . . .
C310 C 0.3019(4) 0.5352(3) 0.1586(3) 0.0290(12) Uani 1 1 d . . . . .
H310 H 0.2894 0.5636 0.1131 0.035 Uiso 1 1 calc R U . . .
C311 C 0.3143(4) 0.4438(3) 0.1656(3) 0.0331(13) Uani 1 1 d . . . . .
H311 H 0.3091 0.4099 0.1250 0.040 Uiso 1 1 calc R U . . .
C312 C 0.3344(4) 0.3996(3) 0.2304(3) 0.0349(13) Uani 1 1 d . . . . .
C313 C 0.3413(4) 0.4508(3) 0.2887(3) 0.0310(12) Uani 1 1 d . . . . .
H313 H 0.3554 0.4215 0.3335 0.037 Uiso 1 1 calc R U . . .
C314 C 0.3511(6) 0.2977(4) 0.2361(4) 0.0554(18) Uani 1 1 d . . . . .
H31A H 0.3802 0.2691 0.1859 0.083 Uiso 1 1 calc R U . . .
H31B H 0.2762 0.2866 0.2596 0.083 Uiso 1 1 calc R U . . .
H31C H 0.4076 0.2717 0.2666 0.083 Uiso 1 1 calc R U . . .
C315 C 0.6138(4) 0.5717(3) 0.2354(3) 0.0330(13) Uani 1 1 d . . . . .
H31D H 0.6835 0.5660 0.1938 0.040 Uiso 1 1 calc R U . . .
H31E H 0.5833 0.5195 0.2312 0.040 Uiso 1 1 calc R U . . .
C316 C 0.6480(4) 0.5692(3) 0.3085(3) 0.0308(12) Uani 1 1 d . . . . .
H31F H 0.7073 0.5104 0.3109 0.037 Uiso 1 1 calc R U . . .
H31G H 0.5786 0.5710 0.3493 0.037 Uiso 1 1 calc R U . . .
C317 C 0.6960(5) 0.6448(4) 0.3222(3) 0.0468(16) Uani 1 1 d . . . . .
H31H H 0.6350 0.7037 0.3240 0.056 Uiso 1 1 calc R U . . .
H31I H 0.7625 0.6459 0.2800 0.056 Uiso 1 1 calc R U . . .
C318 C 0.7376(5) 0.6339(5) 0.3966(4) 0.0607(19) Uani 1 1 d . . . . .
H31J H 0.6713 0.6350 0.4387 0.091 Uiso 1 1 calc R U . . .
H31K H 0.7695 0.6840 0.4029 0.091 Uiso 1 1 calc R U . . .
H31L H 0.7981 0.5757 0.3949 0.091 Uiso 1 1 calc R U . . .
C410 C 0.5542(4) 0.8536(3) 0.1984(3) 0.0248(11) Uani 1 1 d . . . . .
H410 H 0.5901 0.7897 0.1976 0.030 Uiso 1 1 calc R U . . .
C411 C 0.6229(4) 0.9116(3) 0.1811(3) 0.0237(11) Uani 1 1 d . . . . .
H411 H 0.7054 0.8871 0.1678 0.028 Uiso 1 1 calc R U . . .
C412 C 0.5736(4) 1.0063(3) 0.1827(3) 0.0239(11) Uani 1 1 d . . . . .
C413 C 0.4557(4) 1.0388(3) 0.1999(3) 0.0237(11) Uani 1 1 d . . . . .
H413 H 0.4208 1.1028 0.2003 0.028 Uiso 1 1 calc R U . . .
C414 C 0.6498(4) 1.0697(4) 0.1684(3) 0.0374(13) Uani 1 1 d . . . . .
H41A H 0.6231 1.1159 0.1331 0.056 Uiso 1 1 calc R U . . .
H41B H 0.7309 1.0347 0.1472 0.056 Uiso 1 1 calc R U . . .
H41C H 0.6450 1.0995 0.2156 0.056 Uiso 1 1 calc R U . . .
C415 C 0.2157(8) 0.9953(4) 0.4368(4) 0.071(2) Uani 1 1 d . . . . .
H41D H 0.2290 0.9670 0.4845 0.085 Uiso 1 1 calc R U . . .
H41E H 0.1304 1.0203 0.4423 0.085 Uiso 1 1 calc R U . . .
C416 C 0.2708(12) 1.0711(7) 0.4221(6) 0.158(6) Uani 1 1 d D . . . .
H41F H 0.2392 1.1162 0.4644 0.189 Uiso 1 1 calc R U . . .
H41G H 0.2549 1.1023 0.3759 0.189 Uiso 1 1 calc R U . . .
C417 C 0.4183(14) 1.0235(8) 0.4122(6) 0.176(7) Uani 1 1 d D . . . .
H41H H 0.4321 0.9935 0.4593 0.212 Uiso 1 1 calc R U . . .
H41I H 0.4469 0.9759 0.3719 0.212 Uiso 1 1 calc R U . . .
C418 C 0.4902(16) 1.0934(11) 0.3934(7) 0.236(9) Uani 1 1 d . . . . .
H41J H 0.4377 1.1553 0.4040 0.354 Uiso 1 1 calc R U . . .
H41K H 0.5304 1.0868 0.3403 0.354 Uiso 1 1 calc R U . . .
H41L H 0.5480 1.0820 0.4240 0.354 Uiso 1 1 calc R U . . .
H13O H -0.027(11) 0.896(7) 0.305(7) 0.283 Uiso 1 1 d D U . . .
H23O H 0.179(3) 0.730(10) 0.068(8) 0.283 Uiso 1 1 d D U . . .
H33O H 0.531(11) 0.665(9) 0.183(2) 0.283 Uiso 1 1 d D U . . .
H43O H 0.310(9) 0.877(5) 0.366(7) 0.283 Uiso 1 1 d D 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 O11 1.973(3) . ?
Ni1 N11 1.976(4) . ?
Ni1 O12 2.057(3) . ?
Ni1 O22 2.062(3) . ?
Ni1 O13 2.086(3) . ?
Ni1 O32 2.221(3) . ?
Ni2 O21 1.950(3) . ?
Ni2 N21 1.978(4) . ?
Ni2 O22 2.051(3) . ?
Ni2 O32 2.062(3) . ?
Ni2 O23 2.103(3) . ?
Ni2 O42 2.221(3) . ?
Ni3 O31 1.955(3) . ?
Ni3 N31 1.978(4) . ?
Ni3 O32 2.040(3) . ?
Ni3 O42 2.057(3) . ?
Ni3 O33 2.113(3) . ?
Ni3 O12 2.227(3) . ?
Ni4 O41 1.955(3) . ?
Ni4 N41 1.972(4) . ?
Ni4 O12 2.053(3) . ?
Ni4 O42 2.058(3) . ?
Ni4 O43 2.082(3) . ?
Ni4 O22 2.205(3) . ?
N11 C17 1.288(6) . ?
N11 C18 1.423(6) . ?
N21 C27 1.271(5) . ?
N21 C28 1.419(5) . ?
N31 C37 1.285(6) . ?
N31 C38 1.409(6) . ?
N41 C47 1.289(5) . ?
N41 C48 1.428(6) . ?
O11 C11 1.320(5) . ?
O12 C19 1.353(5) . ?
O13 C115 1.392(7) . ?
O13 H13O 0.83(2) . ?
O21 C21 1.319(5) . ?
O22 C29 1.373(5) . ?
O23 C215 1.428(6) . ?
O23 H23O 0.83(2) . ?
O31 C31 1.319(5) . ?
O32 C39 1.382(5) . ?
O33 C315 1.438(5) . ?
O33 H33O 0.84(2) . ?
O41 C41 1.314(5) . ?
O42 C49 1.368(5) . ?
O43 C415 1.421(7) . ?
O43 H43O 0.84(2) . ?
C11 C16 1.391(6) . ?
C11 C12 1.417(6) . ?
C12 C13 1.415(6) . ?
C12 C17 1.445(6) . ?
C13 C14 1.359(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C113 1.389(7) . ?
C18 C19 1.407(6) . ?
C19 C110 1.390(6) . ?
C21 C26 1.411(6) . ?
C21 C22 1.432(6) . ?
C22 C23 1.409(6) . ?
C22 C27 1.457(6) . ?
C23 C24 1.367(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C213 1.392(6) . ?
C28 C29 1.400(6) . ?
C29 C210 1.390(6) . ?
C31 C36 1.412(7) . ?
C31 C32 1.428(7) . ?
C32 C33 1.414(6) . ?
C32 C37 1.437(7) . ?
C33 C34 1.356(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.359(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C313 1.382(6) . ?
C38 C39 1.411(6) . ?
C39 C310 1.372(6) . ?
C41 C42 1.413(7) . ?
C41 C46 1.419(7) . ?
C42 C43 1.425(6) . ?
C42 C47 1.449(6) . ?
C43 C44 1.368(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.403(6) . ?
C48 C413 1.406(6) . ?
C49 C410 1.384(6) . ?
C110 C111 1.387(7) . ?
C110 H110 0.9500 . ?
C111 C112 1.386(7) . ?
C111 H111 0.9500 . ?
C112 C113 1.397(7) . ?
C112 C114 1.512(8) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C116 1.293(9) . ?
C115 H11D 0.9900 . ?
C115 H11E 0.9900 . ?
C116 C117 1.454(17) . ?
C116 H11F 0.9900 . ?
C116 H11G 0.9900 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
C210 C211 1.382(6) . ?
C210 H210 0.9500 . ?
C211 C212 1.394(7) . ?
C211 H211 0.9500 . ?
C212 C213 1.391(6) . ?
C212 C214 1.501(6) . ?
C213 H213 0.9500 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 C216 1.499(8) . ?
C215 H21D 0.9900 . ?
C215 H21E 0.9900 . ?
C216 C217 1.375(10) . ?
C216 H21F 0.9900 . ?
C216 H21G 0.9900 . ?
C217 C218 1.546(10) . ?
C217 H21H 0.9900 . ?
C217 H21I 0.9900 . ?
C218 H21J 0.9800 . ?
C218 H21K 0.9800 . ?
C218 H21L 0.9800 . ?
C310 C311 1.370(6) . ?
C310 H310 0.9500 . ?
C311 C312 1.385(7) . ?
C311 H311 0.9500 . ?
C312 C313 1.386(7) . ?
C312 C314 1.519(7) . ?
C313 H313 0.9500 . ?
C314 H31A 0.9800 . ?
C314 H31B 0.9800 . ?
C314 H31C 0.9800 . ?
C315 C316 1.495(7) . ?
C315 H31D 0.9900 . ?
C315 H31E 0.9900 . ?
C316 C317 1.498(7) . ?
C316 H31F 0.9900 . ?
C316 H31G 0.9900 . ?
C317 C318 1.556(7) . ?
C317 H31H 0.9900 . ?
C317 H31I 0.9900 . ?
C318 H31J 0.9800 . ?
C318 H31K 0.9800 . ?
C318 H31L 0.9800 . ?
C410 C411 1.375(6) . ?
C410 H410 0.9500 . ?
C411 C412 1.401(6) . ?
C411 H411 0.9500 . ?
C412 C413 1.354(6) . ?
C412 C414 1.510(6) . ?
C413 H413 0.9500 . ?
C414 H41A 0.9800 . ?
C414 H41B 0.9800 . ?
C414 H41C 0.9800 . ?
C415 C416 1.492(12) . ?
C415 H41D 0.9900 . ?
C415 H41E 0.9900 . ?
C416 C417 1.717(13) . ?
C416 H41F 0.9900 . ?
C416 H41G 0.9900 . ?
C417 C418 1.556(14) . ?
C417 H41H 0.9900 . ?
C417 H41I 0.9900 . ?
C418 H41J 0.9800 . ?
C418 H41K 0.9800 . ?
C418 H41L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Ni1 N11 93.63(14) . . ?
O11 Ni1 O12 171.43(12) . . ?
N11 Ni1 O12 82.88(14) . . ?
O11 Ni1 O22 97.56(12) . . ?
N11 Ni1 O22 168.37(13) . . ?
O12 Ni1 O22 85.61(12) . . ?
O11 Ni1 O13 98.69(13) . . ?
N11 Ni1 O13 93.20(15) . . ?
O12 Ni1 O13 89.34(13) . . ?
O22 Ni1 O13 88.28(13) . . ?
O11 Ni1 O32 96.36(12) . . ?
N11 Ni1 O32 93.11(13) . . ?
O12 Ni1 O32 76.09(11) . . ?
O22 Ni1 O32 82.51(11) . . ?
O13 Ni1 O32 163.26(12) . . ?
O21 Ni2 N21 94.31(14) . . ?
O21 Ni2 O22 171.84(12) . . ?
N21 Ni2 O22 83.42(13) . . ?
O21 Ni2 O32 95.28(12) . . ?
N21 Ni2 O32 170.25(13) . . ?
O22 Ni2 O32 86.84(11) . . ?
O21 Ni2 O23 97.37(13) . . ?
N21 Ni2 O23 90.88(13) . . ?
O22 Ni2 O23 90.52(12) . . ?
O32 Ni2 O23 89.60(12) . . ?
O21 Ni2 O42 94.98(12) . . ?
N21 Ni2 O42 95.86(13) . . ?
O22 Ni2 O42 77.50(11) . . ?
O32 Ni2 O42 81.59(11) . . ?
O23 Ni2 O42 165.44(12) . . ?
O31 Ni3 N31 94.48(14) . . ?
O31 Ni3 O32 169.11(13) . . ?
N31 Ni3 O32 82.93(14) . . ?
O31 Ni3 O42 96.30(12) . . ?
N31 Ni3 O42 169.15(14) . . ?
O32 Ni3 O42 86.25(11) . . ?
O31 Ni3 O33 101.05(13) . . ?
N31 Ni3 O33 92.30(14) . . ?
O32 Ni3 O33 89.63(12) . . ?
O42 Ni3 O33 86.87(12) . . ?
O31 Ni3 O12 93.57(12) . . ?
N31 Ni3 O12 96.08(13) . . ?
O32 Ni3 O12 76.26(11) . . ?
O42 Ni3 O12 82.02(11) . . ?
O33 Ni3 O12 162.52(12) . . ?
O41 Ni4 N41 94.06(14) . . ?
O41 Ni4 O12 97.25(13) . . ?
N41 Ni4 O12 168.68(14) . . ?
O41 Ni4 O42 170.15(13) . . ?
N41 Ni4 O42 82.50(14) . . ?
O12 Ni4 O42 86.41(12) . . ?
O41 Ni4 O43 99.51(14) . . ?
N41 Ni4 O43 88.06(14) . . ?
O12 Ni4 O43 89.65(13) . . ?
O42 Ni4 O43 89.62(13) . . ?
O41 Ni4 O22 93.68(12) . . ?
N41 Ni4 O22 97.65(13) . . ?
O12 Ni4 O22 82.09(11) . . ?
O42 Ni4 O22 77.71(11) . . ?
O43 Ni4 O22 165.23(12) . . ?
C17 N11 C18 124.6(4) . . ?
C17 N11 Ni1 125.2(3) . . ?
C18 N11 Ni1 110.1(3) . . ?
C27 N21 C28 124.0(4) . . ?
C27 N21 Ni2 125.4(3) . . ?
C28 N21 Ni2 110.5(3) . . ?
C37 N31 C38 124.5(4) . . ?
C37 N31 Ni3 124.7(4) . . ?
C38 N31 Ni3 110.7(3) . . ?
C47 N41 C48 123.0(4) . . ?
C47 N41 Ni4 125.8(3) . . ?
C48 N41 Ni4 110.7(3) . . ?
C11 O11 Ni1 125.3(3) . . ?
C19 O12 Ni4 139.1(3) . . ?
C19 O12 Ni1 107.3(3) . . ?
Ni4 O12 Ni1 97.13(12) . . ?
C19 O12 Ni3 113.1(3) . . ?
Ni4 O12 Ni3 91.72(12) . . ?
Ni1 O12 Ni3 103.33(13) . . ?
C115 O13 Ni1 127.7(4) . . ?
C115 O13 H13O 123(10) . . ?
Ni1 O13 H13O 99(9) . . ?
C21 O21 Ni2 125.7(3) . . ?
C29 O22 Ni2 107.4(3) . . ?
C29 O22 Ni1 139.8(3) . . ?
Ni2 O22 Ni1 96.01(12) . . ?
C29 O22 Ni4 113.0(3) . . ?
Ni2 O22 Ni4 102.66(11) . . ?
Ni1 O22 Ni4 92.38(11) . . ?
C215 O23 Ni2 124.1(3) . . ?
C215 O23 H23O 92(10) . . ?
Ni2 O23 H23O 124(10) . . ?
C31 O31 Ni3 125.3(3) . . ?
C39 O32 Ni3 107.7(2) . . ?
C39 O32 Ni2 136.9(3) . . ?
Ni3 O32 Ni2 97.33(12) . . ?
C39 O32 Ni1 115.0(2) . . ?
Ni3 O32 Ni1 104.13(13) . . ?
Ni2 O32 Ni1 91.02(11) . . ?
C315 O33 Ni3 132.7(3) . . ?
C315 O33 H33O 108(9) . . ?
Ni3 O33 H33O 112(9) . . ?
C41 O41 Ni4 124.8(3) . . ?
C49 O42 Ni3 136.4(3) . . ?
C49 O42 Ni4 108.2(3) . . ?
Ni3 O42 Ni4 96.70(13) . . ?
C49 O42 Ni2 116.1(3) . . ?
Ni3 O42 Ni2 92.01(11) . . ?
Ni4 O42 Ni2 101.91(11) . . ?
C415 O43 Ni4 130.0(4) . . ?
C415 O43 H43O 142(9) . . ?
Ni4 O43 H43O 87(9) . . ?
O11 C11 C16 119.1(4) . . ?
O11 C11 C12 124.4(4) . . ?
C16 C11 C12 116.6(4) . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 C17 115.3(4) . . ?
C11 C12 C17 125.4(4) . . ?
C14 C13 C12 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 118.0(5) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C16 C15 C14 121.0(5) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 122.7(5) . . ?
C15 C16 H16 118.7 . . ?
C11 C16 H16 118.7 . . ?
N11 C17 C12 124.8(4) . . ?
N11 C17 H17 117.6 . . ?
C12 C17 H17 117.6 . . ?
C113 C18 C19 121.5(5) . . ?
C113 C18 N11 123.2(5) . . ?
C19 C18 N11 115.1(4) . . ?
O12 C19 C110 124.3(4) . . ?
O12 C19 C18 118.8(4) . . ?
C110 C19 C18 116.9(5) . . ?
O21 C21 C26 119.0(4) . . ?
O21 C21 C22 124.4(4) . . ?
C26 C21 C22 116.6(4) . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 C27 116.1(4) . . ?
C21 C22 C27 124.4(4) . . ?
C24 C23 C22 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.2(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 122.1(5) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
N21 C27 C22 125.6(4) . . ?
N21 C27 H27 117.2 . . ?
C22 C27 H27 117.2 . . ?
C213 C28 C29 119.8(4) . . ?
C213 C28 N21 124.6(4) . . ?
C29 C28 N21 115.4(4) . . ?
O22 C29 C210 121.6(4) . . ?
O22 C29 C28 119.0(4) . . ?
C210 C29 C28 119.4(4) . . ?
O31 C31 C36 118.3(5) . . ?
O31 C31 C32 124.4(5) . . ?
C36 C31 C32 117.3(4) . . ?
C33 C32 C31 118.4(5) . . ?
C33 C32 C37 116.4(5) . . ?
C31 C32 C37 125.1(4) . . ?
C34 C33 C32 122.6(5) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 118.7(5) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 120.7(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 122.2(5) . . ?
C35 C36 H36 118.9 . . ?
C31 C36 H36 118.9 . . ?
N31 C37 C32 125.6(5) . . ?
N31 C37 H37 117.2 . . ?
C32 C37 H37 117.2 . . ?
C313 C38 N31 125.6(4) . . ?
C313 C38 C39 118.7(5) . . ?
N31 C38 C39 115.5(4) . . ?
C310 C39 O32 122.9(4) . . ?
C310 C39 C38 119.5(4) . . ?
O32 C39 C38 117.5(4) . . ?
O41 C41 C42 125.4(4) . . ?
O41 C41 C46 117.8(5) . . ?
C42 C41 C46 116.8(5) . . ?
C41 C42 C43 120.3(4) . . ?
C41 C42 C47 124.9(4) . . ?
C43 C42 C47 114.8(4) . . ?
C44 C43 C42 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.2(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C41 121.9(5) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
N41 C47 C42 124.4(4) . . ?
N41 C47 H47 117.8 . . ?
C42 C47 H47 117.8 . . ?
C49 C48 C413 119.6(4) . . ?
C49 C48 N41 114.9(4) . . ?
C413 C48 N41 125.5(4) . . ?
O42 C49 C410 123.5(4) . . ?
O42 C49 C48 118.5(4) . . ?
C410 C49 C48 118.1(4) . . ?
C111 C110 C19 121.4(5) . . ?
C111 C110 H110 119.3 . . ?
C19 C110 H110 119.3 . . ?
C112 C111 C110 121.7(5) . . ?
C112 C111 H111 119.1 . . ?
C110 C111 H111 119.1 . . ?
C111 C112 C113 117.6(5) . . ?
C111 C112 C114 121.1(5) . . ?
C113 C112 C114 121.3(5) . . ?
C18 C113 C112 120.9(5) . . ?
C18 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C116 C115 O13 125.2(7) . . ?
C116 C115 H11D 106.0 . . ?
O13 C115 H11D 106.0 . . ?
C116 C115 H11E 106.0 . . ?
O13 C115 H11E 106.0 . . ?
H11D C115 H11E 106.3 . . ?
C115 C116 C117 127.6(14) . . ?
C115 C116 H11F 105.4 . . ?
C117 C116 H11F 105.4 . . ?
C115 C116 H11G 105.4 . . ?
C117 C116 H11G 105.4 . . ?
H11F C116 H11G 106.0 . . ?
C116 C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C116 C117 H11J 109.5 . . ?
H11H C117 H11J 109.5 . . ?
H11I C117 H11J 109.5 . . ?
C211 C210 C29 119.8(5) . . ?
C211 C210 H210 120.1 . . ?
C29 C210 H210 120.1 . . ?
C210 C211 C212 121.9(4) . . ?
C210 C211 H211 119.1 . . ?
C212 C211 H211 119.1 . . ?
C213 C212 C211 117.8(4) . . ?
C213 C212 C214 120.9(5) . . ?
C211 C212 C214 121.2(4) . . ?
C212 C213 C28 121.2(5) . . ?
C212 C213 H213 119.4 . . ?
C28 C213 H213 119.4 . . ?
C212 C214 H21A 109.5 . . ?
C212 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C212 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
O23 C215 C216 116.8(5) . . ?
O23 C215 H21D 108.1 . . ?
C216 C215 H21D 108.1 . . ?
O23 C215 H21E 108.1 . . ?
C216 C215 H21E 108.1 . . ?
H21D C215 H21E 107.3 . . ?
C217 C216 C215 112.0(7) . . ?
C217 C216 H21F 109.2 . . ?
C215 C216 H21F 109.2 . . ?
C217 C216 H21G 109.2 . . ?
C215 C216 H21G 109.2 . . ?
H21F C216 H21G 107.9 . . ?
C216 C217 C218 115.9(8) . . ?
C216 C217 H21H 108.3 . . ?
C218 C217 H21H 108.3 . . ?
C216 C217 H21I 108.3 . . ?
C218 C217 H21I 108.3 . . ?
H21H C217 H21I 107.4 . . ?
C217 C218 H21J 109.5 . . ?
C217 C218 H21K 109.5 . . ?
H21J C218 H21K 109.5 . . ?
C217 C218 H21L 109.5 . . ?
H21J C218 H21L 109.5 . . ?
H21K C218 H21L 109.5 . . ?
C311 C310 C39 120.5(5) . . ?
C311 C310 H310 119.7 . . ?
C39 C310 H310 119.7 . . ?
C310 C311 C312 121.5(5) . . ?
C310 C311 H311 119.3 . . ?
C312 C311 H311 119.3 . . ?
C311 C312 C313 118.0(5) . . ?
C311 C312 C314 120.5(5) . . ?
C313 C312 C314 121.5(5) . . ?
C38 C313 C312 121.7(5) . . ?
C38 C313 H313 119.1 . . ?
C312 C313 H313 119.1 . . ?
C312 C314 H31A 109.5 . . ?
C312 C314 H31B 109.5 . . ?
H31A C314 H31B 109.5 . . ?
C312 C314 H31C 109.5 . . ?
H31A C314 H31C 109.5 . . ?
H31B C314 H31C 109.5 . . ?
O33 C315 C316 111.1(4) . . ?
O33 C315 H31D 109.4 . . ?
C316 C315 H31D 109.4 . . ?
O33 C315 H31E 109.4 . . ?
C316 C315 H31E 109.4 . . ?
H31D C315 H31E 108.0 . . ?
C315 C316 C317 115.1(5) . . ?
C315 C316 H31F 108.5 . . ?
C317 C316 H31F 108.5 . . ?
C315 C316 H31G 108.5 . . ?
C317 C316 H31G 108.5 . . ?
H31F C316 H31G 107.5 . . ?
C316 C317 C318 112.1(5) . . ?
C316 C317 H31H 109.2 . . ?
C318 C317 H31H 109.2 . . ?
C316 C317 H31I 109.2 . . ?
C318 C317 H31I 109.2 . . ?
H31H C317 H31I 107.9 . . ?
C317 C318 H31J 109.5 . . ?
C317 C318 H31K 109.5 . . ?
H31J C318 H31K 109.5 . . ?
C317 C318 H31L 109.5 . . ?
H31J C318 H31L 109.5 . . ?
H31K C318 H31L 109.5 . . ?
C411 C410 C49 121.1(4) . . ?
C411 C410 H410 119.4 . . ?
C49 C410 H410 119.4 . . ?
C410 C411 C412 121.4(4) . . ?
C410 C411 H411 119.3 . . ?
C412 C411 H411 119.3 . . ?
C413 C412 C411 117.8(4) . . ?
C413 C412 C414 121.3(5) . . ?
C411 C412 C414 120.9(4) . . ?
C412 C413 C48 122.1(4) . . ?
C412 C413 H413 119.0 . . ?
C48 C413 H413 119.0 . . ?
C412 C414 H41A 109.5 . . ?
C412 C414 H41B 109.5 . . ?
H41A C414 H41B 109.5 . . ?
C412 C414 H41C 109.5 . . ?
H41A C414 H41C 109.5 . . ?
H41B C414 H41C 109.5 . . ?
O43 C415 C416 112.1(7) . . ?
O43 C415 H41D 109.2 . . ?
C416 C415 H41D 109.2 . . ?
O43 C415 H41E 109.2 . . ?
C416 C415 H41E 109.2 . . ?
H41D C415 H41E 107.9 . . ?
C415 C416 C417 107.0(8) . . ?
C415 C416 H41F 110.3 . . ?
C417 C416 H41F 110.3 . . ?
C415 C416 H41G 110.3 . . ?
C417 C416 H41G 110.3 . . ?
H41F C416 H41G 108.6 . . ?
C418 C417 C416 113.8(11) . . ?
C418 C417 H41H 108.8 . . ?
C416 C417 H41H 108.8 . . ?
C418 C417 H41I 108.8 . . ?
C416 C417 H41I 108.8 . . ?
H41H C417 H41I 107.7 . . ?
C417 C418 H41J 109.5 . . ?
C417 C418 H41K 109.5 . . ?
H41J C418 H41K 109.5 . . ?
C417 C418 H41L 109.5 . . ?
H41J C418 H41L 109.5 . . ?
H41K C418 H41L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O11 C11 C16 177.3(3) . . . . ?
Ni1 O11 C11 C12 -2.5(6) . . . . ?
O11 C11 C12 C13 -175.3(4) . . . . ?
C16 C11 C12 C13 4.9(7) . . . . ?
O11 C11 C12 C17 7.0(7) . . . . ?
C16 C11 C12 C17 -172.8(4) . . . . ?
C11 C12 C13 C14 -2.8(7) . . . . ?
C17 C12 C13 C14 175.2(4) . . . . ?
C12 C13 C14 C15 -1.4(7) . . . . ?
C13 C14 C15 C16 3.3(7) . . . . ?
C14 C15 C16 C11 -1.0(8) . . . . ?
O11 C11 C16 C15 177.0(4) . . . . ?
C12 C11 C16 C15 -3.2(7) . . . . ?
C18 N11 C17 C12 171.1(4) . . . . ?
Ni1 N11 C17 C12 -11.6(7) . . . . ?
C13 C12 C17 N11 -177.1(4) . . . . ?
C11 C12 C17 N11 0.8(7) . . . . ?
C17 N11 C18 C113 -17.4(7) . . . . ?
Ni1 N11 C18 C113 164.9(4) . . . . ?
C17 N11 C18 C19 166.6(4) . . . . ?
Ni1 N11 C18 C19 -11.0(5) . . . . ?
Ni4 O12 C19 C110 -36.7(7) . . . . ?
Ni1 O12 C19 C110 -160.6(4) . . . . ?
Ni3 O12 C19 C110 86.1(5) . . . . ?
Ni4 O12 C19 C18 146.0(4) . . . . ?
Ni1 O12 C19 C18 22.1(5) . . . . ?
Ni3 O12 C19 C18 -91.2(4) . . . . ?
C113 C18 C19 O12 175.7(4) . . . . ?
N11 C18 C19 O12 -8.3(6) . . . . ?
C113 C18 C19 C110 -1.9(7) . . . . ?
N11 C18 C19 C110 174.1(4) . . . . ?
Ni2 O21 C21 C26 177.1(3) . . . . ?
Ni2 O21 C21 C22 -2.6(6) . . . . ?
O21 C21 C22 C23 178.6(4) . . . . ?
C26 C21 C22 C23 -1.2(6) . . . . ?
O21 C21 C22 C27 -2.0(7) . . . . ?
C26 C21 C22 C27 178.2(4) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C27 C22 C23 C24 -179.4(4) . . . . ?
C22 C23 C24 C25 1.4(7) . . . . ?
C23 C24 C25 C26 -1.7(7) . . . . ?
C24 C25 C26 C21 0.6(8) . . . . ?
O21 C21 C26 C25 -178.9(4) . . . . ?
C22 C21 C26 C25 0.8(7) . . . . ?
C28 N21 C27 C22 -175.2(4) . . . . ?
Ni2 N21 C27 C22 0.7(7) . . . . ?
C23 C22 C27 N21 -177.5(4) . . . . ?
C21 C22 C27 N21 3.0(7) . . . . ?
C27 N21 C28 C213 9.7(7) . . . . ?
Ni2 N21 C28 C213 -166.7(4) . . . . ?
C27 N21 C28 C29 -174.2(4) . . . . ?
Ni2 N21 C28 C29 9.4(5) . . . . ?
Ni2 O22 C29 C210 163.1(4) . . . . ?
Ni1 O22 C29 C210 40.4(7) . . . . ?
Ni4 O22 C29 C210 -84.5(4) . . . . ?
Ni2 O22 C29 C28 -18.9(5) . . . . ?
Ni1 O22 C29 C28 -141.6(4) . . . . ?
Ni4 O22 C29 C28 93.5(4) . . . . ?
C213 C28 C29 O22 -176.5(4) . . . . ?
N21 C28 C29 O22 7.2(6) . . . . ?
C213 C28 C29 C210 1.5(7) . . . . ?
N21 C28 C29 C210 -174.8(4) . . . . ?
Ni3 O31 C31 C36 176.7(3) . . . . ?
Ni3 O31 C31 C32 -2.1(7) . . . . ?
O31 C31 C32 C33 -179.2(4) . . . . ?
C36 C31 C32 C33 2.0(7) . . . . ?
O31 C31 C32 C37 3.3(8) . . . . ?
C36 C31 C32 C37 -175.5(4) . . . . ?
C31 C32 C33 C34 -2.1(7) . . . . ?
C37 C32 C33 C34 175.7(5) . . . . ?
C32 C33 C34 C35 0.1(8) . . . . ?
C33 C34 C35 C36 1.8(8) . . . . ?
C34 C35 C36 C31 -1.8(8) . . . . ?
O31 C31 C36 C35 -179.0(5) . . . . ?
C32 C31 C36 C35 -0.1(7) . . . . ?
C38 N31 C37 C32 172.4(4) . . . . ?
Ni3 N31 C37 C32 -6.2(7) . . . . ?
C33 C32 C37 N31 -176.3(4) . . . . ?
C31 C32 C37 N31 1.3(8) . . . . ?
C37 N31 C38 C313 -14.2(8) . . . . ?
Ni3 N31 C38 C313 164.6(4) . . . . ?
C37 N31 C38 C39 170.6(4) . . . . ?
Ni3 N31 C38 C39 -10.6(5) . . . . ?
Ni3 O32 C39 C310 -161.4(4) . . . . ?
Ni2 O32 C39 C310 -38.9(6) . . . . ?
Ni1 O32 C39 C310 83.0(5) . . . . ?
Ni3 O32 C39 C38 21.8(5) . . . . ?
Ni2 O32 C39 C38 144.4(3) . . . . ?
Ni1 O32 C39 C38 -93.8(4) . . . . ?
C313 C38 C39 C310 -0.7(7) . . . . ?
N31 C38 C39 C310 174.9(4) . . . . ?
C313 C38 C39 O32 176.2(4) . . . . ?
N31 C38 C39 O32 -8.2(6) . . . . ?
Ni4 O41 C41 C42 -9.0(7) . . . . ?
Ni4 O41 C41 C46 170.2(3) . . . . ?
O41 C41 C42 C43 -179.8(4) . . . . ?
C46 C41 C42 C43 1.0(7) . . . . ?
O41 C41 C42 C47 2.4(8) . . . . ?
C46 C41 C42 C47 -176.8(5) . . . . ?
C41 C42 C43 C44 -0.6(7) . . . . ?
C47 C42 C43 C44 177.5(5) . . . . ?
C42 C43 C44 C45 -0.7(9) . . . . ?
C43 C44 C45 C46 1.4(10) . . . . ?
C44 C45 C46 C41 -0.9(9) . . . . ?
O41 C41 C46 C45 -179.6(5) . . . . ?
C42 C41 C46 C45 -0.3(8) . . . . ?
C48 N41 C47 C42 -174.7(4) . . . . ?
Ni4 N41 C47 C42 -2.6(6) . . . . ?
C41 C42 C47 N41 4.0(7) . . . . ?
C43 C42 C47 N41 -174.0(4) . . . . ?
C47 N41 C48 C49 -172.2(4) . . . . ?
Ni4 N41 C48 C49 14.7(4) . . . . ?
C47 N41 C48 C413 10.1(7) . . . . ?
Ni4 N41 C48 C413 -163.1(4) . . . . ?
Ni3 O42 C49 C410 42.3(6) . . . . ?
Ni4 O42 C49 C410 163.8(4) . . . . ?
Ni2 O42 C49 C410 -82.4(4) . . . . ?
Ni3 O42 C49 C48 -139.2(3) . . . . ?
Ni4 O42 C49 C48 -17.7(4) . . . . ?
Ni2 O42 C49 C48 96.1(4) . . . . ?
C413 C48 C49 O42 -179.4(4) . . . . ?
N41 C48 C49 O42 2.7(6) . . . . ?
C413 C48 C49 C410 -0.8(6) . . . . ?
N41 C48 C49 C410 -178.7(4) . . . . ?
O12 C19 C110 C111 -175.3(5) . . . . ?
C18 C19 C110 C111 2.1(7) . . . . ?
C19 C110 C111 C112 -0.7(8) . . . . ?
C110 C111 C112 C113 -0.9(9) . . . . ?
C110 C111 C112 C114 -179.9(6) . . . . ?
C19 C18 C113 C112 0.3(8) . . . . ?
N11 C18 C113 C112 -175.4(5) . . . . ?
C111 C112 C113 C18 1.1(8) . . . . ?
C114 C112 C113 C18 -179.9(6) . . . . ?
Ni1 O13 C115 C116 158.2(11) . . . . ?
O13 C115 C116 C117 173.5(16) . . . . ?
O22 C29 C210 C211 175.6(4) . . . . ?
C28 C29 C210 C211 -2.4(7) . . . . ?
C29 C210 C211 C212 1.1(8) . . . . ?
C210 C211 C212 C213 1.1(8) . . . . ?
C210 C211 C212 C214 179.5(5) . . . . ?
C211 C212 C213 C28 -2.0(7) . . . . ?
C214 C212 C213 C28 179.6(5) . . . . ?
C29 C28 C213 C212 0.7(7) . . . . ?
N21 C28 C213 C212 176.7(4) . . . . ?
Ni2 O23 C215 C216 167.8(4) . . . . ?
O23 C215 C216 C217 -53.8(9) . . . . ?
C215 C216 C217 C218 -57.6(10) . . . . ?
O32 C39 C310 C311 -175.5(4) . . . . ?
C38 C39 C310 C311 1.2(7) . . . . ?
C39 C310 C311 C312 -1.0(8) . . . . ?
C310 C311 C312 C313 0.2(8) . . . . ?
C310 C311 C312 C314 -178.4(5) . . . . ?
N31 C38 C313 C312 -175.2(5) . . . . ?
C39 C38 C313 C312 -0.1(8) . . . . ?
C311 C312 C313 C38 0.4(8) . . . . ?
C314 C312 C313 C38 179.0(5) . . . . ?
Ni3 O33 C315 C316 -58.7(6) . . . . ?
O33 C315 C316 C317 -59.1(6) . . . . ?
C315 C316 C317 C318 -176.0(4) . . . . ?
O42 C49 C410 C411 178.9(4) . . . . ?
C48 C49 C410 C411 0.3(7) . . . . ?
C49 C410 C411 C412 0.9(7) . . . . ?
C410 C411 C412 C413 -1.7(7) . . . . ?
C410 C411 C412 C414 176.0(5) . . . . ?
C411 C412 C413 C48 1.2(7) . . . . ?
C414 C412 C413 C48 -176.5(4) . . . . ?
C49 C48 C413 C412 0.0(7) . . . . ?
N41 C48 C413 C412 177.6(4) . . . . ?
Ni4 O43 C415 C416 -96.0(8) . . . . ?
O43 C415 C416 C417 -58.3(9) . . . . ?
C415 C416 C417 C418 177.8(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C110 H110 O43 0.95 2.57 3.309(6) 134.9 .
C210 H210 O13 0.95 2.51 3.259(6) 136.2 .
C310 H310 O23 0.95 2.49 3.252(6) 137.7 .
C410 H410 O33 0.95 2.41 3.170(6) 136.5 .
C110 H110 O43 0.95 2.57 3.309(6) 134.9 .
C210 H210 O13 0.95 2.51 3.259(6) 136.2 .
C310 H310 O23 0.95 2.49 3.252(6) 137.7 .
C410 H410 O33 0.95 2.41 3.170(6) 136.5 .
O13 H13O O41 0.83(2) 1.87(5) 2.675(5) 163(14) .
O23 H23O O11 0.83(2) 2.10(11) 2.689(5) 128(12) .
O43 H43O O31 0.84(2) 1.86(6) 2.643(5) 156(14) .
C110 H110 O43 0.95 2.57 3.309(6) 134.9 .
C115 H11E N11 0.99 2.65 3.277(8) 121.3 .
C210 H210 O13 0.95 2.51 3.259(6) 136.2 .
C310 H310 O23 0.95 2.49 3.252(6) 137.7 .
C410 H410 O33 0.95 2.41 3.170(6) 136.5 .
O13 H13O O41 0.83(2) 1.87(5) 2.675(5) 163(14) .
O23 H23O O11 0.83(2) 2.10(11) 2.689(5) 128(12) .
O33 H33O O21 0.84(2) 1.82(5) 2.625(4) 160(13) .
O43 H43O O31 0.84(2) 1.86(6) 2.643(5) 156(14) .
C110 H110 O43 0.95 2.57 3.309(6) 134.9 .
C115 H11E N11 0.99 2.65 3.277(8) 121.3 .
C210 H210 O13 0.95 2.51 3.259(6) 136.2 .
C310 H310 O23 0.95 2.49 3.252(6) 137.7 .
C410 H410 O33 0.95 2.41 3.170(6) 136.5 .

_refine_diff_density_max         1.027
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1836043'
_audit_update_record             
;
2018-05-22 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H78 N4 Ni4 O12'
_chemical_formula_sum            'C69 H78 N4 Ni4 O12'
_chemical_formula_weight         1390.19

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.2447(17)
_cell_length_b                   15.152(2)
_cell_length_c                   18.040(3)
_cell_angle_alpha                86.793(11)
_cell_angle_beta                 81.407(12)
_cell_angle_gamma                74.996(12)
_cell_volume                     3196.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2405
_cell_measurement_theta_min      4.1730
_cell_measurement_theta_max      28.9147

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.226
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61849
_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44.
Empirical absorption correction using 
spherical harmonics,
implemented in SCALE3 ABSPACK 
scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21440
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.181
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11195
_reflns_number_gt                7028
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
;
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.8. (CCDC, 2016)'
_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)+(0.0725P)²] 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         11195
_refine_ls_number_parameters     822
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.1852
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.994
_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 0.39652(6) 0.77417(5) 0.36004(4) 0.0277(2) Uani 1 1 d . . . . .
Ni2 Ni 0.51307(7) 0.71597(6) 0.20072(4) 0.0286(2) Uani 1 1 d . . . . .
Ni3 Ni 0.36068(7) 0.91104(6) 0.21001(4) 0.0309(2) Uani 1 1 d . . . . .
Ni4 Ni 0.23261(7) 0.76132(6) 0.25198(4) 0.0301(2) Uani 1 1 d . . . . .
N11 N 0.3724(4) 0.8780(4) 0.4260(3) 0.0290(12) Uani 1 1 d . . . . .
N13 N 0.3971(4) 1.0103(4) 0.2604(3) 0.0296(12) Uani 1 1 d . . . . .
N22 N 0.5134(4) 0.5988(4) 0.1581(3) 0.0303(13) Uani 1 1 d . . . . .
N41 N 0.2225(4) 0.6731(4) 0.1786(3) 0.0321(13) Uani 1 1 d . . . . .
O11 O 0.5338(3) 0.7039(3) 0.3987(2) 0.0316(10) Uani 1 1 d . . . . .
O12 O 0.2678(3) 0.8598(3) 0.3113(2) 0.0255(9) Uani 1 1 d . . . . .
O13 O 0.2780(4) 0.7214(3) 0.4346(2) 0.0335(11) Uani 1 1 d D . . . .
O21 O 0.6007(3) 0.7555(3) 0.1118(2) 0.0319(10) Uani 1 1 d . . . . .
O22 O 0.3975(3) 0.6800(3) 0.2824(2) 0.0293(10) Uani 1 1 d . . . . .
O23 O 0.6457(4) 0.6531(3) 0.2635(2) 0.0368(11) Uani 1 1 d D . . . .
O31 O 0.2214(4) 0.9903(3) 0.1775(2) 0.0386(11) Uani 1 1 d . . . . .
O32 O 0.4914(3) 0.8305(3) 0.2627(2) 0.0273(10) Uani 1 1 d . . . . .
O33 O 0.4770(4) 0.9262(3) 0.1143(2) 0.0412(12) Uani 1 1 d D . . . .
O41 O 0.1396(3) 0.7141(3) 0.3338(2) 0.0330(11) Uani 1 1 d . . . . .
O42 O 0.3492(3) 0.7927(3) 0.1661(2) 0.0299(10) Uani 1 1 d . . . . .
O43 O 0.1064(4) 0.8638(3) 0.2090(2) 0.0405(12) Uani 1 1 d D . . . .
C11 C 0.5845(5) 0.7324(4) 0.4483(3) 0.0301(15) Uani 1 1 d . . . . .
C12 C 0.5443(5) 0.8173(4) 0.4846(3) 0.0269(14) Uani 1 1 d . . . . .
C13 C 0.6065(5) 0.8408(5) 0.5363(3) 0.0351(16) Uani 1 1 d . . . . .
H13 H 0.5780 0.8977 0.5609 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7068(6) 0.7842(5) 0.5522(3) 0.0371(17) Uani 1 1 d . . . . .
H14 H 0.7487 0.8016 0.5867 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7462(5) 0.7005(5) 0.5169(3) 0.0355(16) Uani 1 1 d . . . . .
H15 H 0.8154 0.6602 0.5283 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6888(5) 0.6745(5) 0.4665(3) 0.0344(16) Uani 1 1 d . . . . .
H16 H 0.7188 0.6169 0.4432 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4407(5) 0.8841(4) 0.4729(3) 0.0313(15) Uani 1 1 d . . . . .
H17 H 0.4205 0.9376 0.5022 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2672(5) 0.9417(4) 0.4209(3) 0.0264(14) Uani 1 1 d . . . . .
C19 C 0.2145(5) 1.0122(5) 0.4704(3) 0.0350(16) Uani 1 1 d . . . . .
H19 H 0.2534 1.0227 0.5095 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6290(5) 0.7145(4) 0.0473(3) 0.0306(15) Uani 1 1 d . . . . .
C22 C 0.6060(5) 0.6286(5) 0.0345(3) 0.0326(15) Uani 1 1 d . . . . .
C23 C 0.6405(6) 0.5911(5) -0.0380(3) 0.0403(18) Uani 1 1 d . . . . .
H23 H 0.6256 0.5344 -0.0470 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6944(7) 0.6336(6) -0.0955(4) 0.052(2) Uani 1 1 d . . . . .
H24 H 0.7169 0.6065 -0.1434 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7159(6) 0.7166(5) -0.0831(4) 0.049(2) Uani 1 1 d . . . . .
H25 H 0.7521 0.7470 -0.1231 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6853(6) 0.7552(5) -0.0133(4) 0.0428(18) Uani 1 1 d . . . . .
H26 H 0.7028 0.8113 -0.0059 0.051 Uiso 1 1 calc R U . . .
C27 C 0.5531(5) 0.5764(5) 0.0886(3) 0.0323(15) Uani 1 1 d . . . . .
H27 H 0.5457 0.5196 0.0730 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4697(5) 0.5437(4) 0.2144(3) 0.0297(15) Uani 1 1 d . . . . .
C29 C 0.4138(5) 0.5880(4) 0.2800(3) 0.0275(14) Uani 1 1 d . . . . .
C31 C 0.1730(6) 1.0738(5) 0.2015(3) 0.0381(17) Uani 1 1 d . . . . .
C32 C 0.2243(6) 1.1241(4) 0.2448(3) 0.0322(15) Uani 1 1 d . . . . .
C33 C 0.1620(6) 1.2134(5) 0.2649(3) 0.0406(18) Uani 1 1 d . . . . .
H33 H 0.1961 1.2486 0.2919 0.049 Uiso 1 1 calc R U . . .
C34 C 0.0551(6) 1.2518(5) 0.2475(4) 0.051(2) Uani 1 1 d . . . . .
H34 H 0.0151 1.3120 0.2628 0.061 Uiso 1 1 calc R U . . .
C35 C 0.0067(7) 1.2019(6) 0.2074(5) 0.065(3) Uani 1 1 d . . . . .
H35 H -0.0681 1.2274 0.1955 0.078 Uiso 1 1 calc R U . . .
C36 C 0.0639(7) 1.1160(5) 0.1842(4) 0.056(2) Uani 1 1 d . . . . .
H36 H 0.0284 1.0839 0.1553 0.068 Uiso 1 1 calc R U . . .
C37 C 0.3329(5) 1.0916(4) 0.2686(3) 0.0302(15) Uani 1 1 d . . . . .
H37 H 0.3606 1.1338 0.2929 0.036 Uiso 1 1 calc R U . . .
C38 C 0.5074(5) 0.9806(4) 0.2811(3) 0.0286(15) Uani 1 1 d . . . . .
C39 C 0.5559(5) 0.8861(4) 0.2793(3) 0.0273(14) Uani 1 1 d . . . . .
C41 C 0.1034(5) 0.6401(5) 0.3326(4) 0.0337(16) Uani 1 1 d . . . . .
C42 C 0.1245(5) 0.5838(5) 0.2680(3) 0.0311(15) Uani 1 1 d . . . . .
C43 C 0.0855(6) 0.5040(5) 0.2738(4) 0.0410(18) Uani 1 1 d . . . . .
H43 H 0.1016 0.4654 0.2317 0.049 Uiso 1 1 calc R U . . .
C44 C 0.0257(6) 0.4804(5) 0.3378(4) 0.0457(19) Uani 1 1 d . . . . .
H44 H 0.0007 0.4259 0.3400 0.055 Uiso 1 1 calc R U . . .
C45 C 0.0005(6) 0.5356(5) 0.4003(4) 0.0437(18) Uani 1 1 d . . . . .
H45 H -0.0425 0.5199 0.4451 0.052 Uiso 1 1 calc R U . . .
C46 C 0.0394(6) 0.6138(5) 0.3955(4) 0.0425(18) Uani 1 1 d . . . . .
H46 H 0.0211 0.6517 0.4381 0.051 Uiso 1 1 calc R U . . .
C47 C 0.1800(6) 0.6040(5) 0.1948(4) 0.0369(17) Uani 1 1 d . . . . .
H47 H 0.1854 0.5630 0.1557 0.044 Uiso 1 1 calc R U . . .
C48 C 0.2643(6) 0.6986(5) 0.1055(3) 0.0336(16) Uani 1 1 d . . . . .
C49 C 0.3241(5) 0.7665(5) 0.1003(3) 0.0330(16) Uani 1 1 d . . . . .
C110 C 0.1070(5) 1.0674(4) 0.4642(3) 0.0331(15) Uani 1 1 d . . . . .
C111 C 0.0529(5) 1.0501(5) 0.4055(4) 0.0379(16) Uani 1 1 d . . . . .
H111 H -0.0209 1.0873 0.3997 0.045 Uiso 1 1 calc R U . . .
C112 C 0.1036(5) 0.9810(5) 0.3563(3) 0.0358(16) Uani 1 1 d . . . . .
H112 H 0.0636 0.9704 0.3178 0.043 Uiso 1 1 calc R U . . .
C113 C 0.2116(5) 0.9265(4) 0.3614(3) 0.0300(15) Uani 1 1 d . . . . .
C114 C 0.0517(6) 1.1437(5) 0.5171(4) 0.048(2) Uani 1 1 d . . . . .
H11A H 0.0974 1.1402 0.5579 0.072 Uiso 1 1 calc R U . . .
H11B H -0.0252 1.1387 0.5379 0.072 Uiso 1 1 calc R U . . .
H11C H 0.0465 1.2023 0.4902 0.072 Uiso 1 1 calc R U . . .
C115 C 0.2517(6) 0.7428(6) 0.5135(3) 0.047(2) Uani 1 1 d . . . . .
H11D H 0.2032 0.8061 0.5189 0.056 Uiso 1 1 calc R U . . .
H11E H 0.3238 0.7407 0.5330 0.056 Uiso 1 1 calc R U . . .
C116 C 0.1922(7) 0.6804(6) 0.5605(4) 0.054(2) Uani 1 1 d . . . . .
H11F H 0.1787 0.7000 0.6132 0.065 Uiso 1 1 calc R U . . .
H11G H 0.1166 0.6874 0.5442 0.065 Uiso 1 1 calc R U . . .
C117 C 0.2542(7) 0.5817(6) 0.5576(4) 0.059(2) Uani 1 1 d . . . . .
H11H H 0.2556 0.5592 0.5069 0.071 Uiso 1 1 calc R U . . .
H11I H 0.2111 0.5473 0.5938 0.071 Uiso 1 1 calc R U . . .
C118 C 0.3752(7) 0.5614(7) 0.5747(6) 0.090(3) Uani 1 1 d . . . . .
H11J H 0.4217 0.5875 0.5349 0.135 Uiso 1 1 calc R U . . .
H11K H 0.4067 0.4951 0.5776 0.135 Uiso 1 1 calc R U . . .
H11L H 0.3758 0.5883 0.6227 0.135 Uiso 1 1 calc R U . . .
C210 C 0.3749(5) 0.5367(4) 0.3402(3) 0.0327(15) Uani 1 1 d . . . . .
H210 H 0.3365 0.5661 0.3854 0.039 Uiso 1 1 calc R U . . .
C211 C 0.3919(5) 0.4449(5) 0.3342(4) 0.0363(16) Uani 1 1 d . . . . .
H211 H 0.3667 0.4107 0.3760 0.044 Uiso 1 1 calc R U . . .
C212 C 0.4460(5) 0.3994(5) 0.2673(4) 0.0357(16) Uani 1 1 d . . . . .
C213 C 0.4843(6) 0.4499(5) 0.2086(3) 0.0355(16) Uani 1 1 d . . . . .
H213 H 0.5214 0.4205 0.1631 0.043 Uiso 1 1 calc R U . . .
C214 C 0.4663(6) 0.2966(5) 0.2629(4) 0.051(2) Uani 1 1 d . . . . .
H21A H 0.4082 0.2826 0.2369 0.077 Uiso 1 1 calc R U . . .
H21B H 0.4616 0.2699 0.3137 0.077 Uiso 1 1 calc R U . . .
H21C H 0.5423 0.2707 0.2354 0.077 Uiso 1 1 calc R U . . .
C215 C 0.7323(6) 0.5696(5) 0.2556(4) 0.049(2) Uani 1 1 d . . . . .
H21D H 0.6963 0.5177 0.2628 0.059 Uiso 1 1 calc R U . . .
H21E H 0.7820 0.5648 0.2950 0.059 Uiso 1 1 calc R U . . .
C216 C 0.8029(6) 0.5635(5) 0.1807(4) 0.0440(19) Uani 1 1 d . . . . .
H21F H 0.7534 0.5636 0.1421 0.053 Uiso 1 1 calc R U . . .
H21G H 0.8613 0.5043 0.1780 0.053 Uiso 1 1 calc R U . . .
C217 C 0.8622(7) 0.6384(6) 0.1620(4) 0.057(2) Uani 1 1 d . . . . .
H21H H 0.9082 0.6413 0.2020 0.069 Uiso 1 1 calc R U . . .
H21I H 0.8042 0.6974 0.1605 0.069 Uiso 1 1 calc R U . . .
C218 C 0.9402(7) 0.6248(7) 0.0867(5) 0.082(3) Uani 1 1 d . . . . .
H21J H 0.9965 0.5656 0.0873 0.123 Uiso 1 1 calc R U . . .
H21K H 0.9797 0.6738 0.0782 0.123 Uiso 1 1 calc R U . . .
H21L H 0.8943 0.6262 0.0463 0.123 Uiso 1 1 calc R U . . .
C310 C 0.6640(5) 0.8527(5) 0.2969(3) 0.0327(15) Uani 1 1 d . . . . .
H310 H 0.6970 0.7886 0.2968 0.039 Uiso 1 1 calc R U . . .
C311 C 0.7260(6) 0.9111(5) 0.3150(3) 0.0403(17) Uani 1 1 d . . . . .
H311 H 0.8008 0.8865 0.3274 0.048 Uiso 1 1 calc R U . . .
C312 C 0.6802(6) 1.0054(5) 0.3153(3) 0.0352(16) Uani 1 1 d . . . . .
C313 C 0.5719(5) 1.0380(5) 0.2979(3) 0.0327(16) Uani 1 1 d . . . . .
H313 H 0.5396 1.1021 0.2974 0.039 Uiso 1 1 calc R U . . .
C314 C 0.7517(6) 1.0703(5) 0.3292(4) 0.052(2) Uani 1 1 d . . . . .
H31A H 0.7795 1.0961 0.2812 0.078 Uiso 1 1 calc R U . . .
H31B H 0.8169 1.0366 0.3536 0.078 Uiso 1 1 calc R U . . .
H31C H 0.7047 1.1198 0.3616 0.078 Uiso 1 1 calc R U . . .
C315 C 0.5250(8) 1.0020(6) 0.0954(4) 0.064(3) Uani 1 1 d . . . . .
H31D H 0.4652 1.0590 0.1045 0.097 Uiso 1 1 calc R U . . .
H31E H 0.5578 0.9994 0.0423 0.097 Uiso 1 1 calc R U . . .
H31F H 0.5849 0.9999 0.1263 0.097 Uiso 1 1 calc R U . . .
C410 C 0.3573(6) 0.7999(5) 0.0314(4) 0.0404(17) Uani 1 1 d . . . . .
H410 H 0.3985 0.8456 0.0273 0.048 Uiso 1 1 calc R U . . .
C411 C 0.3315(6) 0.7681(5) -0.0332(4) 0.0476(19) Uani 1 1 d . . . . .
H411 H 0.3547 0.7929 -0.0807 0.057 Uiso 1 1 calc R U . . .
C412 C 0.2730(6) 0.7013(5) -0.0293(4) 0.0420(18) Uani 1 1 d . . . . .
C413 C 0.2392(5) 0.6669(5) 0.0402(4) 0.0391(17) Uani 1 1 d . . . . .
H413 H 0.1983 0.6210 0.0438 0.047 Uiso 1 1 calc R U . . .
C414 C 0.2392(7) 0.6684(6) -0.0986(4) 0.056(2) Uani 1 1 d . . . . .
H41A H 0.2756 0.6030 -0.1049 0.084 Uiso 1 1 calc R U . . .
H41B H 0.2641 0.7025 -0.1429 0.084 Uiso 1 1 calc R U . . .
H41C H 0.1561 0.6783 -0.0926 0.084 Uiso 1 1 calc R U . . .
C415 C 0.0025(7) 0.8608(8) 0.1848(6) 0.090(3) Uani 1 1 d . . . . .
H41D H -0.0026 0.7965 0.1882 0.108 Uiso 1 1 calc R U . . .
H41E H -0.0612 0.8960 0.2204 0.108 Uiso 1 1 calc R U . . .
C416 C -0.0140(12) 0.8928(10) 0.1147(6) 0.135(5) Uani 1 1 d . . . . .
H41F H 0.0433 0.8512 0.0792 0.162 Uiso 1 1 calc R U . . .
H41G H 0.0046 0.9529 0.1091 0.162 Uiso 1 1 calc R U . . .
C417 C -0.1290(9) 0.9053(8) 0.0881(6) 0.100(4) Uani 1 1 d D . . . .
H41H H -0.1441 0.8441 0.0888 0.120 Uiso 1 1 calc R U . . .
H41I H -0.1873 0.9419 0.1262 0.120 Uiso 1 1 calc R U . . .
C418 C -0.149(2) 0.946(2) 0.0182(11) 0.342(18) Uani 1 1 d D . . . .
H41J H -0.1468 1.0100 0.0184 0.513 Uiso 1 1 calc R U . . .
H41K H -0.2236 0.9419 0.0079 0.513 Uiso 1 1 calc R U . . .
H41L H -0.0893 0.9136 -0.0207 0.513 Uiso 1 1 calc R U . . .
H13O H 0.222(11) 0.737(17) 0.410(10) 0.411 Uiso 1 1 d D U . . .
H23O H 0.614(17) 0.641(16) 0.306(6) 0.411 Uiso 1 1 d D U . . .
H33O H 0.525(16) 0.875(8) 0.113(12) 0.411 Uiso 1 1 d D U . . .
H43O H 0.128(19) 0.905(10) 0.182(10) 0.411 Uiso 1 1 d D 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 O11 1.946(4) . ?
Ni1 N11 1.961(5) . ?
Ni1 O12 2.041(4) . ?
Ni1 O22 2.051(4) . ?
Ni1 O13 2.111(4) . ?
Ni1 O32 2.214(4) . ?
Ni2 O21 1.948(4) . ?
Ni2 N22 1.973(5) . ?
Ni2 O22 2.039(4) . ?
Ni2 O32 2.054(4) . ?
Ni2 O23 2.111(4) . ?
Ni2 O42 2.203(4) . ?
Ni3 O31 1.963(4) . ?
Ni3 N13 1.976(5) . ?
Ni3 O42 2.045(4) . ?
Ni3 O32 2.066(4) . ?
Ni3 O33 2.110(5) . ?
Ni3 O12 2.217(4) . ?
Ni4 O41 1.947(4) . ?
Ni4 N41 1.971(5) . ?
Ni4 O12 2.051(4) . ?
Ni4 O42 2.067(4) . ?
Ni4 O43 2.093(5) . ?
Ni4 O22 2.205(4) . ?
N11 C17 1.297(7) . ?
N11 C18 1.408(7) . ?
N13 C37 1.282(7) . ?
N13 C38 1.409(7) . ?
N22 C27 1.305(7) . ?
N22 C28 1.411(8) . ?
N41 C47 1.288(9) . ?
N41 C48 1.411(8) . ?
O11 C11 1.311(7) . ?
O12 C113 1.366(6) . ?
O13 C115 1.448(7) . ?
O13 H13O 0.839(10) . ?
O21 C21 1.308(7) . ?
O22 C29 1.359(7) . ?
O23 C215 1.423(8) . ?
O23 H23O 0.840(10) . ?
O31 C31 1.318(7) . ?
O32 C39 1.367(7) . ?
O33 C315 1.425(9) . ?
O33 H33O 0.840(10) . ?
O41 C41 1.310(8) . ?
O42 C49 1.374(7) . ?
O43 C415 1.418(9) . ?
O43 H43O 0.841(10) . ?
C11 C12 1.413(8) . ?
C11 C16 1.421(8) . ?
C12 C13 1.403(8) . ?
C12 C17 1.438(8) . ?
C13 C14 1.364(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.361(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.391(8) . ?
C18 C113 1.413(8) . ?
C19 C110 1.381(9) . ?
C19 H19 0.9500 . ?
C21 C26 1.403(9) . ?
C21 C22 1.438(9) . ?
C22 C27 1.409(9) . ?
C22 C23 1.418(8) . ?
C23 C24 1.365(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.389(8) . ?
C28 C213 1.393(9) . ?
C29 C210 1.396(9) . ?
C31 C36 1.396(9) . ?
C31 C32 1.431(9) . ?
C32 C33 1.408(9) . ?
C32 C37 1.415(9) . ?
C33 C34 1.364(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.366(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.364(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C313 1.389(9) . ?
C38 C39 1.401(8) . ?
C39 C310 1.368(8) . ?
C41 C46 1.382(9) . ?
C41 C42 1.434(8) . ?
C42 C43 1.405(9) . ?
C42 C47 1.447(9) . ?
C43 C44 1.354(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.402(9) . ?
C48 C413 1.402(8) . ?
C49 C410 1.360(9) . ?
C110 C111 1.398(8) . ?
C110 C114 1.494(8) . ?
C111 C112 1.369(8) . ?
C111 H111 0.9500 . ?
C112 C113 1.379(8) . ?
C112 H112 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C116 1.493(10) . ?
C115 H11D 0.9900 . ?
C115 H11E 0.9900 . ?
C116 C117 1.492(10) . ?
C116 H11F 0.9900 . ?
C116 H11G 0.9900 . ?
C117 C118 1.508(11) . ?
C117 H11H 0.9900 . ?
C117 H11I 0.9900 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C210 C211 1.360(9) . ?
C210 H210 0.9500 . ?
C211 C212 1.409(8) . ?
C211 H211 0.9500 . ?
C212 C213 1.369(9) . ?
C212 C214 1.518(9) . ?
C213 H213 0.9500 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 C216 1.485(9) . ?
C215 H21D 0.9900 . ?
C215 H21E 0.9900 . ?
C216 C217 1.496(11) . ?
C216 H21F 0.9900 . ?
C216 H21G 0.9900 . ?
C217 C218 1.531(10) . ?
C217 H21H 0.9900 . ?
C217 H21I 0.9900 . ?
C218 H21J 0.9800 . ?
C218 H21K 0.9800 . ?
C218 H21L 0.9800 . ?
C310 C311 1.385(9) . ?
C310 H310 0.9500 . ?
C311 C312 1.394(9) . ?
C311 H311 0.9500 . ?
C312 C313 1.367(9) . ?
C312 C314 1.528(9) . ?
C313 H313 0.9500 . ?
C314 H31A 0.9800 . ?
C314 H31B 0.9800 . ?
C314 H31C 0.9800 . ?
C315 H31D 0.9800 . ?
C315 H31E 0.9800 . ?
C315 H31F 0.9800 . ?
C410 C411 1.394(9) . ?
C410 H410 0.9500 . ?
C411 C412 1.376(10) . ?
C411 H411 0.9500 . ?
C412 C413 1.378(9) . ?
C412 C414 1.521(8) . ?
C413 H413 0.9500 . ?
C414 H41A 0.9800 . ?
C414 H41B 0.9800 . ?
C414 H41C 0.9800 . ?
C415 C416 1.354(12) . ?
C415 H41D 0.9900 . ?
C415 H41E 0.9900 . ?
C416 C417 1.516(13) . ?
C416 H41F 0.9900 . ?
C416 H41G 0.9900 . ?
C417 C418 1.397(13) . ?
C417 H41H 0.9900 . ?
C417 H41I 0.9900 . ?
C418 H41J 0.9800 . ?
C418 H41K 0.9800 . ?
C418 H41L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Ni1 N11 94.74(18) . . ?
O11 Ni1 O12 171.30(18) . . ?
N11 Ni1 O12 83.02(18) . . ?
O11 Ni1 O22 95.53(16) . . ?
N11 Ni1 O22 169.67(19) . . ?
O12 Ni1 O22 86.67(15) . . ?
O11 Ni1 O13 97.30(18) . . ?
N11 Ni1 O13 90.17(18) . . ?
O12 Ni1 O13 91.12(17) . . ?
O22 Ni1 O13 89.54(16) . . ?
O11 Ni1 O32 94.15(16) . . ?
N11 Ni1 O32 96.56(18) . . ?
O12 Ni1 O32 77.81(15) . . ?
O22 Ni1 O32 81.68(15) . . ?
O13 Ni1 O32 166.19(15) . . ?
O21 Ni2 N22 94.61(19) . . ?
O21 Ni2 O22 169.54(16) . . ?
N22 Ni2 O22 82.59(19) . . ?
O21 Ni2 O32 96.77(17) . . ?
N22 Ni2 O32 168.56(19) . . ?
O22 Ni2 O32 86.00(16) . . ?
O21 Ni2 O23 100.41(17) . . ?
N22 Ni2 O23 92.44(19) . . ?
O22 Ni2 O23 89.80(17) . . ?
O32 Ni2 O23 86.64(16) . . ?
O21 Ni2 O42 92.49(16) . . ?
N22 Ni2 O42 95.66(18) . . ?
O22 Ni2 O42 77.82(16) . . ?
O32 Ni2 O42 82.72(15) . . ?
O23 Ni2 O42 164.16(14) . . ?
O31 Ni3 N13 94.03(19) . . ?
O31 Ni3 O42 96.87(17) . . ?
N13 Ni3 O42 169.06(19) . . ?
O31 Ni3 O32 170.05(16) . . ?
N13 Ni3 O32 82.64(18) . . ?
O42 Ni3 O32 86.45(15) . . ?
O31 Ni3 O33 98.45(19) . . ?
N13 Ni3 O33 90.90(19) . . ?
O42 Ni3 O33 88.43(16) . . ?
O32 Ni3 O33 91.00(17) . . ?
O31 Ni3 O12 93.85(17) . . ?
N13 Ni3 O12 96.08(17) . . ?
O42 Ni3 O12 82.28(15) . . ?
O32 Ni3 O12 77.25(15) . . ?
O33 Ni3 O12 165.40(16) . . ?
O41 Ni4 N41 94.5(2) . . ?
O41 Ni4 O12 97.24(16) . . ?
N41 Ni4 O12 168.1(2) . . ?
O41 Ni4 O42 171.37(17) . . ?
N41 Ni4 O42 82.16(19) . . ?
O12 Ni4 O42 85.94(15) . . ?
O41 Ni4 O43 100.12(18) . . ?
N41 Ni4 O43 91.53(19) . . ?
O12 Ni4 O43 88.28(16) . . ?
O42 Ni4 O43 87.97(17) . . ?
O41 Ni4 O22 95.21(17) . . ?
N41 Ni4 O22 94.59(18) . . ?
O12 Ni4 O22 82.48(15) . . ?
O42 Ni4 O22 77.20(15) . . ?
O43 Ni4 O22 162.99(18) . . ?
C17 N11 C18 123.9(5) . . ?
C17 N11 Ni1 124.2(4) . . ?
C18 N11 Ni1 111.7(4) . . ?
C37 N13 C38 124.7(5) . . ?
C37 N13 Ni3 125.0(4) . . ?
C38 N13 Ni3 110.1(4) . . ?
C27 N22 C28 126.5(6) . . ?
C27 N22 Ni2 123.7(5) . . ?
C28 N22 Ni2 109.8(4) . . ?
C47 N41 C48 124.9(5) . . ?
C47 N41 Ni4 124.7(5) . . ?
C48 N41 Ni4 110.4(4) . . ?
C11 O11 Ni1 125.4(4) . . ?
C113 O12 Ni1 107.8(3) . . ?
C113 O12 Ni4 138.8(4) . . ?
Ni1 O12 Ni4 96.21(16) . . ?
C113 O12 Ni3 113.6(4) . . ?
Ni1 O12 Ni3 102.74(16) . . ?
Ni4 O12 Ni3 92.23(14) . . ?
C115 O13 Ni1 122.7(4) . . ?
C115 O13 H13O 115(10) . . ?
Ni1 O13 H13O 98(10) . . ?
C21 O21 Ni2 125.9(4) . . ?
C29 O22 Ni2 107.6(3) . . ?
C29 O22 Ni1 137.2(4) . . ?
Ni2 O22 Ni1 97.68(18) . . ?
C29 O22 Ni4 115.0(3) . . ?
Ni2 O22 Ni4 102.84(18) . . ?
Ni1 O22 Ni4 91.32(15) . . ?
C215 O23 Ni2 132.9(4) . . ?
C215 O23 H23O 97(10) . . ?
Ni2 O23 H23O 106(10) . . ?
C31 O31 Ni3 124.4(4) . . ?
C39 O32 Ni2 138.0(4) . . ?
C39 O32 Ni3 107.1(4) . . ?
Ni2 O32 Ni3 95.85(15) . . ?
C39 O32 Ni1 115.7(3) . . ?
Ni2 O32 Ni1 92.27(16) . . ?
Ni3 O32 Ni1 102.03(16) . . ?
C315 O33 Ni3 127.0(4) . . ?
C315 O33 H33O 115(10) . . ?
Ni3 O33 H33O 102(10) . . ?
C41 O41 Ni4 126.0(4) . . ?
C49 O42 Ni3 136.9(4) . . ?
C49 O42 Ni4 107.4(4) . . ?
Ni3 O42 Ni4 96.93(15) . . ?
C49 O42 Ni2 116.1(3) . . ?
Ni3 O42 Ni2 92.02(15) . . ?
Ni4 O42 Ni2 102.02(17) . . ?
C415 O43 Ni4 131.2(5) . . ?
C415 O43 H43O 105(10) . . ?
Ni4 O43 H43O 117(10) . . ?
O11 C11 C12 125.0(6) . . ?
O11 C11 C16 118.0(5) . . ?
C12 C11 C16 117.1(5) . . ?
C13 C12 C11 119.9(6) . . ?
C13 C12 C17 115.6(5) . . ?
C11 C12 C17 124.5(5) . . ?
C14 C13 C12 121.8(6) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 118.4(6) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 122.0(6) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C11 120.9(6) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
N11 C17 C12 126.0(5) . . ?
N11 C17 H17 117.0 . . ?
C12 C17 H17 117.0 . . ?
C19 C18 N11 125.7(5) . . ?
C19 C18 C113 119.9(6) . . ?
N11 C18 C113 114.4(5) . . ?
C110 C19 C18 121.7(6) . . ?
C110 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
O21 C21 C26 119.2(6) . . ?
O21 C21 C22 123.4(6) . . ?
C26 C21 C22 117.4(5) . . ?
C27 C22 C23 116.0(6) . . ?
C27 C22 C21 125.7(5) . . ?
C23 C22 C21 118.2(6) . . ?
C24 C23 C22 122.3(7) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.5(7) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 122.2(7) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
N22 C27 C22 126.1(6) . . ?
N22 C27 H27 117.0 . . ?
C22 C27 H27 117.0 . . ?
C29 C28 C213 120.2(6) . . ?
C29 C28 N22 115.6(6) . . ?
C213 C28 N22 124.1(5) . . ?
O22 C29 C28 118.3(6) . . ?
O22 C29 C210 122.7(5) . . ?
C28 C29 C210 118.9(6) . . ?
O31 C31 C36 118.0(6) . . ?
O31 C31 C32 124.4(6) . . ?
C36 C31 C32 117.6(6) . . ?
C33 C32 C37 117.3(6) . . ?
C33 C32 C31 117.3(6) . . ?
C37 C32 C31 125.4(6) . . ?
C34 C33 C32 123.2(7) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C33 C34 C35 118.4(7) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C36 C35 C34 121.3(7) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C31 122.1(7) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
N13 C37 C32 125.7(6) . . ?
N13 C37 H37 117.2 . . ?
C32 C37 H37 117.2 . . ?
C313 C38 C39 119.2(6) . . ?
C313 C38 N13 124.8(6) . . ?
C39 C38 N13 115.9(5) . . ?
O32 C39 C310 122.4(6) . . ?
O32 C39 C38 118.5(5) . . ?
C310 C39 C38 119.0(6) . . ?
O41 C41 C46 119.8(5) . . ?
O41 C41 C42 123.7(6) . . ?
C46 C41 C42 116.5(6) . . ?
C43 C42 C41 118.9(6) . . ?
C43 C42 C47 115.8(5) . . ?
C41 C42 C47 125.3(6) . . ?
C44 C43 C42 121.8(6) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 120.5(7) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 118.3(7) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C41 C46 C45 124.0(6) . . ?
C41 C46 H46 118.0 . . ?
C45 C46 H46 118.0 . . ?
N41 C47 C42 125.1(6) . . ?
N41 C47 H47 117.5 . . ?
C42 C47 H47 117.5 . . ?
C49 C48 C413 119.6(6) . . ?
C49 C48 N41 116.3(5) . . ?
C413 C48 N41 123.7(6) . . ?
C410 C49 O42 124.1(6) . . ?
C410 C49 C48 119.0(6) . . ?
O42 C49 C48 116.9(6) . . ?
C19 C110 C111 117.4(6) . . ?
C19 C110 C114 121.3(6) . . ?
C111 C110 C114 121.3(6) . . ?
C112 C111 C110 121.7(6) . . ?
C112 C111 H111 119.2 . . ?
C110 C111 H111 119.2 . . ?
C111 C112 C113 121.3(6) . . ?
C111 C112 H112 119.3 . . ?
C113 C112 H112 119.3 . . ?
O12 C113 C112 123.4(5) . . ?
O12 C113 C18 118.6(5) . . ?
C112 C113 C18 118.0(5) . . ?
C110 C114 H11A 109.5 . . ?
C110 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C110 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O13 C115 C116 114.4(6) . . ?
O13 C115 H11D 108.7 . . ?
C116 C115 H11D 108.7 . . ?
O13 C115 H11E 108.7 . . ?
C116 C115 H11E 108.7 . . ?
H11D C115 H11E 107.6 . . ?
C117 C116 C115 115.1(7) . . ?
C117 C116 H11F 108.5 . . ?
C115 C116 H11F 108.5 . . ?
C117 C116 H11G 108.5 . . ?
C115 C116 H11G 108.5 . . ?
H11F C116 H11G 107.5 . . ?
C116 C117 C118 114.6(7) . . ?
C116 C117 H11H 108.6 . . ?
C118 C117 H11H 108.6 . . ?
C116 C117 H11I 108.6 . . ?
C118 C117 H11I 108.6 . . ?
H11H C117 H11I 107.6 . . ?
C117 C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C117 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C211 C210 C29 120.1(5) . . ?
C211 C210 H210 119.9 . . ?
C29 C210 H210 119.9 . . ?
C210 C211 C212 121.5(6) . . ?
C210 C211 H211 119.2 . . ?
C212 C211 H211 119.2 . . ?
C213 C212 C211 118.1(6) . . ?
C213 C212 C214 121.5(6) . . ?
C211 C212 C214 120.3(6) . . ?
C212 C213 C28 121.0(6) . . ?
C212 C213 H213 119.5 . . ?
C28 C213 H213 119.5 . . ?
C212 C214 H21A 109.5 . . ?
C212 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C212 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
O23 C215 C216 111.7(6) . . ?
O23 C215 H21D 109.3 . . ?
C216 C215 H21D 109.3 . . ?
O23 C215 H21E 109.3 . . ?
C216 C215 H21E 109.3 . . ?
H21D C215 H21E 107.9 . . ?
C215 C216 C217 115.2(6) . . ?
C215 C216 H21F 108.5 . . ?
C217 C216 H21F 108.5 . . ?
C215 C216 H21G 108.5 . . ?
C217 C216 H21G 108.5 . . ?
H21F C216 H21G 107.5 . . ?
C216 C217 C218 112.7(7) . . ?
C216 C217 H21H 109.1 . . ?
C218 C217 H21H 109.1 . . ?
C216 C217 H21I 109.1 . . ?
C218 C217 H21I 109.1 . . ?
H21H C217 H21I 107.8 . . ?
C217 C218 H21J 109.5 . . ?
C217 C218 H21K 109.5 . . ?
H21J C218 H21K 109.5 . . ?
C217 C218 H21L 109.5 . . ?
H21J C218 H21L 109.5 . . ?
H21K C218 H21L 109.5 . . ?
C39 C310 C311 120.8(6) . . ?
C39 C310 H310 119.6 . . ?
C311 C310 H310 119.6 . . ?
C310 C311 C312 120.9(6) . . ?
C310 C311 H311 119.5 . . ?
C312 C311 H311 119.5 . . ?
C313 C312 C311 117.7(6) . . ?
C313 C312 C314 121.2(7) . . ?
C311 C312 C314 121.0(6) . . ?
C312 C313 C38 122.3(6) . . ?
C312 C313 H313 118.8 . . ?
C38 C313 H313 118.8 . . ?
C312 C314 H31A 109.5 . . ?
C312 C314 H31B 109.5 . . ?
H31A C314 H31B 109.5 . . ?
C312 C314 H31C 109.5 . . ?
H31A C314 H31C 109.5 . . ?
H31B C314 H31C 109.5 . . ?
O33 C315 H31D 109.5 . . ?
O33 C315 H31E 109.5 . . ?
H31D C315 H31E 109.5 . . ?
O33 C315 H31F 109.5 . . ?
H31D C315 H31F 109.5 . . ?
H31E C315 H31F 109.5 . . ?
C49 C410 C411 120.9(7) . . ?
C49 C410 H410 119.6 . . ?
C411 C410 H410 119.6 . . ?
C412 C411 C410 121.1(7) . . ?
C412 C411 H411 119.5 . . ?
C410 C411 H411 119.5 . . ?
C411 C412 C413 118.6(6) . . ?
C411 C412 C414 122.1(7) . . ?
C413 C412 C414 119.2(7) . . ?
C412 C413 C48 120.9(7) . . ?
C412 C413 H413 119.6 . . ?
C48 C413 H413 119.6 . . ?
C412 C414 H41A 109.5 . . ?
C412 C414 H41B 109.5 . . ?
H41A C414 H41B 109.5 . . ?
C412 C414 H41C 109.5 . . ?
H41A C414 H41C 109.5 . . ?
H41B C414 H41C 109.5 . . ?
C416 C415 O43 117.2(9) . . ?
C416 C415 H41D 108.0 . . ?
O43 C415 H41D 108.0 . . ?
C416 C415 H41E 108.0 . . ?
O43 C415 H41E 108.0 . . ?
H41D C415 H41E 107.3 . . ?
C415 C416 C417 120.7(11) . . ?
C415 C416 H41F 107.1 . . ?
C417 C416 H41F 107.1 . . ?
C415 C416 H41G 107.1 . . ?
C417 C416 H41G 107.1 . . ?
H41F C416 H41G 106.8 . . ?
C418 C417 C416 120.5(12) . . ?
C418 C417 H41H 107.2 . . ?
C416 C417 H41H 107.2 . . ?
C418 C417 H41I 107.2 . . ?
C416 C417 H41I 107.2 . . ?
H41H C417 H41I 106.8 . . ?
C417 C418 H41J 109.5 . . ?
C417 C418 H41K 109.5 . . ?
H41J C418 H41K 109.5 . . ?
C417 C418 H41L 109.5 . . ?
H41J C418 H41L 109.5 . . ?
H41K C418 H41L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O11 C11 C12 3.3(9) . . . . ?
Ni1 O11 C11 C16 -175.7(4) . . . . ?
O11 C11 C12 C13 -179.3(6) . . . . ?
C16 C11 C12 C13 -0.4(9) . . . . ?
O11 C11 C12 C17 1.0(10) . . . . ?
C16 C11 C12 C17 179.9(6) . . . . ?
C11 C12 C13 C14 0.9(10) . . . . ?
C17 C12 C13 C14 -179.4(6) . . . . ?
C12 C13 C14 C15 -1.2(10) . . . . ?
C13 C14 C15 C16 1.0(10) . . . . ?
C14 C15 C16 C11 -0.6(10) . . . . ?
O11 C11 C16 C15 179.2(6) . . . . ?
C12 C11 C16 C15 0.2(10) . . . . ?
C18 N11 C17 C12 174.5(6) . . . . ?
Ni1 N11 C17 C12 0.1(9) . . . . ?
C13 C12 C17 N11 177.5(6) . . . . ?
C11 C12 C17 N11 -2.8(11) . . . . ?
C17 N11 C18 C19 -8.9(10) . . . . ?
Ni1 N11 C18 C19 166.2(5) . . . . ?
C17 N11 C18 C113 174.4(6) . . . . ?
Ni1 N11 C18 C113 -10.5(7) . . . . ?
N11 C18 C19 C110 -175.1(6) . . . . ?
C113 C18 C19 C110 1.4(10) . . . . ?
Ni2 O21 C21 C26 175.4(4) . . . . ?
Ni2 O21 C21 C22 -4.9(9) . . . . ?
O21 C21 C22 C27 -1.4(10) . . . . ?
C26 C21 C22 C27 178.4(6) . . . . ?
O21 C21 C22 C23 179.7(6) . . . . ?
C26 C21 C22 C23 -0.5(9) . . . . ?
C27 C22 C23 C24 -178.9(7) . . . . ?
C21 C22 C23 C24 0.0(10) . . . . ?
C22 C23 C24 C25 -0.4(11) . . . . ?
C23 C24 C25 C26 1.2(12) . . . . ?
C24 C25 C26 C21 -1.7(11) . . . . ?
O21 C21 C26 C25 -178.9(6) . . . . ?
C22 C21 C26 C25 1.3(10) . . . . ?
C28 N22 C27 C22 -173.9(6) . . . . ?
Ni2 N22 C27 C22 3.1(9) . . . . ?
C23 C22 C27 N22 -178.8(6) . . . . ?
C21 C22 C27 N22 2.3(11) . . . . ?
C27 N22 C28 C29 -168.8(6) . . . . ?
Ni2 N22 C28 C29 13.8(6) . . . . ?
C27 N22 C28 C213 14.2(9) . . . . ?
Ni2 N22 C28 C213 -163.2(5) . . . . ?
Ni2 O22 C29 C28 -20.8(6) . . . . ?
Ni1 O22 C29 C28 -144.0(5) . . . . ?
Ni4 O22 C29 C28 93.1(5) . . . . ?
Ni2 O22 C29 C210 160.4(5) . . . . ?
Ni1 O22 C29 C210 37.2(8) . . . . ?
Ni4 O22 C29 C210 -85.6(6) . . . . ?
C213 C28 C29 O22 -177.5(5) . . . . ?
N22 C28 C29 O22 5.4(8) . . . . ?
C213 C28 C29 C210 1.3(9) . . . . ?
N22 C28 C29 C210 -175.8(5) . . . . ?
Ni3 O31 C31 C36 -168.7(5) . . . . ?
Ni3 O31 C31 C32 10.6(9) . . . . ?
O31 C31 C32 C33 178.9(6) . . . . ?
C36 C31 C32 C33 -1.7(10) . . . . ?
O31 C31 C32 C37 -0.6(11) . . . . ?
C36 C31 C32 C37 178.7(7) . . . . ?
C37 C32 C33 C34 -177.9(7) . . . . ?
C31 C32 C33 C34 2.5(10) . . . . ?
C32 C33 C34 C35 -1.1(12) . . . . ?
C33 C34 C35 C36 -0.9(13) . . . . ?
C34 C35 C36 C31 1.6(14) . . . . ?
O31 C31 C36 C35 179.2(7) . . . . ?
C32 C31 C36 C35 -0.2(12) . . . . ?
C38 N13 C37 C32 176.6(6) . . . . ?
Ni3 N13 C37 C32 1.4(9) . . . . ?
C33 C32 C37 N13 174.4(6) . . . . ?
C31 C32 C37 N13 -6.1(10) . . . . ?
C37 N13 C38 C313 -14.7(9) . . . . ?
Ni3 N13 C38 C313 161.1(5) . . . . ?
C37 N13 C38 C39 169.6(5) . . . . ?
Ni3 N13 C38 C39 -14.6(6) . . . . ?
Ni2 O32 C39 C310 -43.1(8) . . . . ?
Ni3 O32 C39 C310 -163.2(5) . . . . ?
Ni1 O32 C39 C310 83.9(6) . . . . ?
Ni2 O32 C39 C38 139.4(5) . . . . ?
Ni3 O32 C39 C38 19.4(6) . . . . ?
Ni1 O32 C39 C38 -93.6(5) . . . . ?
C313 C38 C39 O32 180.0(5) . . . . ?
N13 C38 C39 O32 -4.1(8) . . . . ?
C313 C38 C39 C310 2.4(8) . . . . ?
N13 C38 C39 C310 178.4(5) . . . . ?
Ni4 O41 C41 C46 178.9(4) . . . . ?
Ni4 O41 C41 C42 -2.3(9) . . . . ?
O41 C41 C42 C43 177.5(6) . . . . ?
C46 C41 C42 C43 -3.7(9) . . . . ?
O41 C41 C42 C47 -5.0(10) . . . . ?
C46 C41 C42 C47 173.8(6) . . . . ?
C41 C42 C43 C44 2.1(10) . . . . ?
C47 C42 C43 C44 -175.6(6) . . . . ?
C42 C43 C44 C45 0.2(11) . . . . ?
C43 C44 C45 C46 -0.9(11) . . . . ?
O41 C41 C46 C45 -178.0(7) . . . . ?
C42 C41 C46 C45 3.1(10) . . . . ?
C44 C45 C46 C41 -0.9(12) . . . . ?
C48 N41 C47 C42 -172.1(5) . . . . ?
Ni4 N41 C47 C42 5.3(10) . . . . ?
C43 C42 C47 N41 -179.1(7) . . . . ?
C41 C42 C47 N41 3.3(10) . . . . ?
C47 N41 C48 C49 -169.9(6) . . . . ?
Ni4 N41 C48 C49 12.4(7) . . . . ?
C47 N41 C48 C413 16.8(10) . . . . ?
Ni4 N41 C48 C413 -160.8(5) . . . . ?
Ni3 O42 C49 C410 37.8(9) . . . . ?
Ni4 O42 C49 C410 159.1(5) . . . . ?
Ni2 O42 C49 C410 -87.6(7) . . . . ?
Ni3 O42 C49 C48 -144.7(5) . . . . ?
Ni4 O42 C49 C48 -23.4(6) . . . . ?
Ni2 O42 C49 C48 89.9(6) . . . . ?
C413 C48 C49 C410 -0.4(10) . . . . ?
N41 C48 C49 C410 -174.0(5) . . . . ?
C413 C48 C49 O42 -178.1(5) . . . . ?
N41 C48 C49 O42 8.4(9) . . . . ?
C18 C19 C110 C111 -0.5(10) . . . . ?
C18 C19 C110 C114 -179.2(6) . . . . ?
C19 C110 C111 C112 0.4(10) . . . . ?
C114 C110 C111 C112 179.2(7) . . . . ?
C110 C111 C112 C113 -1.4(11) . . . . ?
Ni1 O12 C113 C112 -162.1(6) . . . . ?
Ni4 O12 C113 C112 -39.5(10) . . . . ?
Ni3 O12 C113 C112 84.7(7) . . . . ?
Ni1 O12 C113 C18 18.9(7) . . . . ?
Ni4 O12 C113 C18 141.5(5) . . . . ?
Ni3 O12 C113 C18 -94.2(6) . . . . ?
C111 C112 C113 O12 -176.6(6) . . . . ?
C111 C112 C113 C18 2.3(10) . . . . ?
C19 C18 C113 O12 176.7(6) . . . . ?
N11 C18 C113 O12 -6.4(8) . . . . ?
C19 C18 C113 C112 -2.3(10) . . . . ?
N11 C18 C113 C112 174.6(6) . . . . ?
Ni1 O13 C115 C116 -163.9(5) . . . . ?
O13 C115 C116 C117 57.6(9) . . . . ?
C115 C116 C117 C118 53.4(10) . . . . ?
O22 C29 C210 C211 178.8(6) . . . . ?
C28 C29 C210 C211 0.0(9) . . . . ?
C29 C210 C211 C212 -1.6(9) . . . . ?
C210 C211 C212 C213 1.7(9) . . . . ?
C210 C211 C212 C214 178.5(6) . . . . ?
C211 C212 C213 C28 -0.4(9) . . . . ?
C214 C212 C213 C28 -177.1(6) . . . . ?
C29 C28 C213 C212 -1.1(9) . . . . ?
N22 C28 C213 C212 175.7(6) . . . . ?
Ni2 O23 C215 C216 56.1(9) . . . . ?
O23 C215 C216 C217 58.5(8) . . . . ?
C215 C216 C217 C218 175.9(6) . . . . ?
O32 C39 C310 C311 -178.6(5) . . . . ?
C38 C39 C310 C311 -1.2(9) . . . . ?
C39 C310 C311 C312 -0.4(9) . . . . ?
C310 C311 C312 C313 0.7(9) . . . . ?
C310 C311 C312 C314 -175.1(6) . . . . ?
C311 C312 C313 C38 0.6(9) . . . . ?
C314 C312 C313 C38 176.4(6) . . . . ?
C39 C38 C313 C312 -2.2(9) . . . . ?
N13 C38 C313 C312 -177.8(5) . . . . ?
O42 C49 C410 C411 178.1(6) . . . . ?
C48 C49 C410 C411 0.7(10) . . . . ?
C49 C410 C411 C412 -0.8(11) . . . . ?
C410 C411 C412 C413 0.6(11) . . . . ?
C410 C411 C412 C414 177.2(6) . . . . ?
C411 C412 C413 C48 -0.4(10) . . . . ?
C414 C412 C413 C48 -177.1(6) . . . . ?
C49 C48 C413 C412 0.3(10) . . . . ?
N41 C48 C413 C412 173.4(6) . . . . ?
Ni4 O43 C415 C416 -125.6(10) . . . . ?
O43 C415 C416 C417 -170.9(9) . . . . ?
C415 C416 C417 C418 174.4(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O23 H23O O11 0.840(10) 1.96(16) 2.662(5) 140(22) .
O33 H33O O21 0.840(10) 1.81(5) 2.635(6) 168(24) .
O43 H43O O31 0.841(10) 1.92(15) 2.648(7) 144(23) .
O13 H13O O41 0.839(10) 1.92(11) 2.688(6) 151(22) .
C112 H112 O43 0.95 2.52 3.268(7) 135.9 .
C210 H210 O13 0.95 2.45 3.216(7) 137.5 .
C310 H310 O23 0.95 2.43 3.187(8) 136.8 .
C410 H410 O33 0.95 2.48 3.235(8) 136.5 .

_refine_diff_density_max         1.230
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1836041'
_audit_update_record             
;
2018-05-22 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H97 N4 Ni4 O12'
_chemical_formula_weight         1493.41

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.9036(4)
_cell_length_b                   15.4605(3)
_cell_length_c                   16.1648(4)
_cell_angle_alpha                93.592(2)
_cell_angle_beta                 106.783(2)
_cell_angle_gamma                94.242(2)
_cell_volume                     3542.43(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1578
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.111
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30646
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.114
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15430
_reflns_number_gt                11254
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0770P)²+1.6652P] 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         15430
_refine_ls_number_parameters     911
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1551
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.78924(3) 0.13143(2) 0.67039(3) 0.02582(11) Uani 1 1 d . . . . .
Ni2 Ni 0.88080(3) 0.25525(2) 0.85223(3) 0.02631(11) Uani 1 1 d . . . . .
Ni3 Ni 0.70405(3) 0.29995(3) 0.70983(3) 0.02834(12) Uani 1 1 d . . . . .
Ni4 Ni 0.91691(3) 0.30356(2) 0.68189(3) 0.02681(12) Uani 1 1 d . . . . .
O11 O 0.66112(16) 0.07511(14) 0.62116(15) 0.0303(5) Uani 1 1 d . . . . .
O12 O 0.91825(15) 0.19095(13) 0.74399(14) 0.0244(5) Uani 1 1 d . . . . .
O13 O 0.85263(18) 0.10432(14) 0.56892(16) 0.0325(5) Uani 1 1 d D . . . .
N11 N 0.83764(19) 0.02868(17) 0.72840(17) 0.0275(6) Uani 1 1 d . . . . .
C11 C 0.6303(3) -0.0014(2) 0.6404(2) 0.0319(7) Uani 1 1 d . . . . .
C12 C 0.6882(3) -0.0596(2) 0.6903(2) 0.0327(8) Uani 1 1 d . . . . .
C13 C 0.6461(3) -0.1410(2) 0.7028(2) 0.0406(9) Uani 1 1 d . . . . .
H13 H 0.6850 -0.1800 0.7362 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5525(3) -0.1658(2) 0.6690(3) 0.0482(10) Uani 1 1 d . . . . .
H14 H 0.5266 -0.2213 0.6776 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4954(3) -0.1078(3) 0.6214(3) 0.0472(10) Uani 1 1 d . . . . .
H15 H 0.4296 -0.1235 0.5979 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5336(3) -0.0275(2) 0.6080(2) 0.0389(9) Uani 1 1 d . . . . .
H16 H 0.4931 0.0111 0.5758 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7876(3) -0.0429(2) 0.7300(2) 0.0313(8) Uani 1 1 d . . . . .
H17 H 0.8194 -0.0879 0.7598 0.038 Uiso 1 1 calc R U . . .
C18 C 0.9364(2) 0.0402(2) 0.7588(2) 0.0274(7) Uani 1 1 d . . . . .
C19 C 0.9773(2) 0.12618(19) 0.7623(2) 0.0256(7) Uani 1 1 d . . . . .
C110 C 1.0735(2) 0.1422(2) 0.7827(2) 0.0300(7) Uani 1 1 d . . . . .
H110 H 1.1011 0.1999 0.7845 0.036 Uiso 1 1 calc R U . . .
C111 C 1.1306(2) 0.0747(2) 0.8007(2) 0.0328(8) Uani 1 1 d . . . . .
H111 H 1.1971 0.0870 0.8163 0.039 Uiso 1 1 calc R U . . .
C112 C 1.0916(2) -0.0114(2) 0.7960(2) 0.0314(7) Uani 1 1 d . . . . .
C113 C 0.9949(2) -0.0274(2) 0.7754(2) 0.0303(7) Uani 1 1 d . . . . .
H113 H 0.9676 -0.0855 0.7724 0.036 Uiso 1 1 calc R U . . .
C114 C 1.1531(3) -0.0861(2) 0.8068(3) 0.0405(9) Uani 1 1 d . . . . .
H11A H 1.1255 -0.1329 0.8326 0.061 Uiso 1 1 calc R U . . .
H11B H 1.2162 -0.0657 0.8447 0.061 Uiso 1 1 calc R U . . .
H11C H 1.1572 -0.1081 0.7499 0.061 Uiso 1 1 calc R U . . .
C115 C 0.8942(3) 0.0303(2) 0.5431(3) 0.0413(9) Uani 1 1 d . . . . .
H11D H 0.9464 0.0164 0.5927 0.050 Uiso 1 1 calc R U . . .
H11E H 0.9208 0.0447 0.4956 0.050 Uiso 1 1 calc R U . . .
C116 C 0.8248(4) -0.0462(3) 0.5136(4) 0.0795(17) Uani 1 1 d . . . . .
H11F H 0.8084 -0.0659 0.5650 0.095 Uiso 1 1 calc R U . . .
H11G H 0.8562 -0.0933 0.4922 0.095 Uiso 1 1 calc R U . . .
C117 C 0.7346(4) -0.0376(4) 0.4447(4) 0.0790(17) Uani 1 1 d . . . . .
H11H H 0.6908 -0.0906 0.4382 0.095 Uiso 1 1 calc R U . A 1
H11I H 0.7044 0.0129 0.4614 0.095 Uiso 1 1 calc R U . A 1
C118 C 0.7533(6) -0.0262(7) 0.3677(6) 0.086(3) Uani 0.76 1 d . . P B 1
C1 C 0.6967(16) -0.0822(11) 0.3495(9) 0.051(5) Uani 0.24 1 d . . P B 2
C119 C 0.6563(5) -0.0342(7) 0.2851(4) 0.123(3) Uani 1 1 d . . . . .
H11L H 0.6081 -0.0740 0.2970 0.185 Uiso 1 1 calc R U . B 1
H11M H 0.6699 -0.0567 0.2324 0.185 Uiso 1 1 calc R U . B 1
H11N H 0.6334 0.0234 0.2769 0.185 Uiso 1 1 calc R U . B 1
O21 O 1.01284(17) 0.29431(14) 0.91472(15) 0.0312(5) Uani 1 1 d . . . . .
O22 O 0.75032(16) 0.19770(13) 0.77995(14) 0.0264(5) Uani 1 1 d . . . . .
O23 O 0.80950(18) 0.32024(15) 0.92775(15) 0.0338(5) Uani 1 1 d D . . . .
N21 N 0.8768(2) 0.15377(17) 0.91969(17) 0.0272(6) Uani 1 1 d . . . . .
C21 C 1.0715(2) 0.2442(2) 0.9624(2) 0.0295(7) Uani 1 1 d . . . . .
C22 C 1.0435(2) 0.1657(2) 0.9939(2) 0.0294(7) Uani 1 1 d . . . . .
C23 C 1.1133(3) 0.1190(2) 1.0461(2) 0.0338(8) Uani 1 1 d . . . . .
H23 H 1.0942 0.0677 1.0683 0.041 Uiso 1 1 calc R U . . .
C24 C 1.2069(3) 0.1448(2) 1.0657(2) 0.0392(9) Uani 1 1 d . . . . .
H24 H 1.2522 0.1119 1.1008 0.047 Uiso 1 1 calc R U . . .
C25 C 1.2349(3) 0.2204(2) 1.0333(2) 0.0392(9) Uani 1 1 d . . . . .
H25 H 1.3000 0.2384 1.0451 0.047 Uiso 1 1 calc R U . . .
C26 C 1.1691(3) 0.2693(2) 0.9845(2) 0.0347(8) Uani 1 1 d . . . . .
H26 H 1.1900 0.3216 0.9650 0.042 Uiso 1 1 calc R U . . .
C27 C 0.9479(3) 0.1281(2) 0.9757(2) 0.0304(7) Uani 1 1 d . . . . .
H27 H 0.9364 0.0809 1.0073 0.037 Uiso 1 1 calc R U . . .
C28 C 0.7827(2) 0.1189(2) 0.9048(2) 0.0286(7) Uani 1 1 d . . . . .
C29 C 0.7172(2) 0.1467(2) 0.8325(2) 0.0280(7) Uani 1 1 d . . . . .
C210 C 0.6223(3) 0.1209(2) 0.8176(2) 0.0348(8) Uani 1 1 d . . . . .
H210 H 0.5769 0.1398 0.7695 0.042 Uiso 1 1 calc R U . . .
C211 C 0.5936(3) 0.0675(2) 0.8732(2) 0.0386(8) Uani 1 1 d . . . . .
H211 H 0.5283 0.0509 0.8625 0.046 Uiso 1 1 calc R U . . .
C212 C 0.6573(3) 0.0377(2) 0.9437(2) 0.0375(8) Uani 1 1 d . . . . .
C213 C 0.7518(3) 0.0645(2) 0.9589(2) 0.0327(8) Uani 1 1 d . . . . .
H213 H 0.7967 0.0455 1.0073 0.039 Uiso 1 1 calc R U . . .
C214 C 0.6250(3) -0.0207(3) 1.0032(3) 0.0465(10) Uani 1 1 d . . . . .
H21A H 0.6103 0.0150 1.0490 0.070 Uiso 1 1 calc R U . . .
H21B H 0.6752 -0.0569 1.0295 0.070 Uiso 1 1 calc R U . . .
H21C H 0.5686 -0.0582 0.9698 0.070 Uiso 1 1 calc R U . . .
C215 C 0.8408(3) 0.3571(3) 1.0169(2) 0.0452(10) Uani 1 1 d . . . . .
H21D H 0.8208 0.4165 1.0202 0.054 Uiso 1 1 calc R U . . .
H21E H 0.9104 0.3616 1.0380 0.054 Uiso 1 1 calc R U . . .
C216 C 0.8014(3) 0.3028(3) 1.0739(3) 0.0491(10) Uani 1 1 d . . . . .
H21F H 0.8297 0.3273 1.1348 0.059 Uiso 1 1 calc R U . . .
H21G H 0.8209 0.2433 1.0692 0.059 Uiso 1 1 calc R U . . .
C217 C 0.6962(3) 0.2964(3) 1.0540(3) 0.0476(10) Uani 1 1 d . . . . .
H21H H 0.6677 0.2721 0.9930 0.057 Uiso 1 1 calc R U . . .
H21I H 0.6765 0.3557 1.0593 0.057 Uiso 1 1 calc R U . . .
C218 C 0.6581(4) 0.2408(3) 1.1119(3) 0.0629(13) Uani 1 1 d . . . . .
H21J H 0.6769 0.1812 1.1057 0.075 Uiso 1 1 calc R U . . .
H21K H 0.6877 0.2644 1.1729 0.075 Uiso 1 1 calc R U . . .
C219 C 0.5533(4) 0.2350(4) 1.0938(4) 0.0785(16) Uani 1 1 d . . . . .
H21L H 0.5336 0.2934 1.1009 0.118 Uiso 1 1 calc R U . . .
H21M H 0.5347 0.1982 1.1345 0.118 Uiso 1 1 calc R U . . .
H21N H 0.5229 0.2096 1.0343 0.118 Uiso 1 1 calc R U . . .
O31 O 0.66569(18) 0.36616(14) 0.79937(15) 0.0338(6) Uani 1 1 d . . . . .
O32 O 0.76690(16) 0.24950(13) 0.62161(14) 0.0256(5) Uani 1 1 d . . . . .
O33 O 0.57964(18) 0.21821(15) 0.64484(17) 0.0356(6) Uani 1 1 d D . . . .
N31 N 0.6758(2) 0.38942(17) 0.62637(18) 0.0297(6) Uani 1 1 d . . . . .
C31 C 0.6473(3) 0.4486(2) 0.7972(2) 0.0329(8) Uani 1 1 d . . . . .
C32 C 0.6438(3) 0.4988(2) 0.7246(2) 0.0331(8) Uani 1 1 d . . . . .
C33 C 0.6282(3) 0.5879(2) 0.7330(2) 0.0391(9) Uani 1 1 d . . . . .
H33 H 0.6261 0.6216 0.6853 0.047 Uiso 1 1 calc R U . . .
C34 C 0.6163(3) 0.6273(2) 0.8059(3) 0.0438(9) Uani 1 1 d . . . . .
H34 H 0.6077 0.6875 0.8097 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6168(3) 0.5778(2) 0.8753(3) 0.0431(9) Uani 1 1 d . . . . .
H35 H 0.6067 0.6040 0.9262 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6319(3) 0.4907(2) 0.8702(3) 0.0404(9) Uani 1 1 d . . . . .
H36 H 0.6319 0.4583 0.9182 0.049 Uiso 1 1 calc R U . . .
C37 C 0.6563(3) 0.4671(2) 0.6449(2) 0.0335(8) Uani 1 1 d . . . . .
H37 H 0.6498 0.5064 0.6011 0.040 Uiso 1 1 calc R U . . .
C38 C 0.6835(2) 0.3590(2) 0.5446(2) 0.0283(7) Uani 1 1 d . . . . .
C39 C 0.7255(2) 0.2808(2) 0.5433(2) 0.0277(7) Uani 1 1 d . . . . .
C310 C 0.7278(2) 0.2416(2) 0.4648(2) 0.0299(7) Uani 1 1 d . . . . .
H310 H 0.7528 0.1870 0.4628 0.036 Uiso 1 1 calc R U . . .
C311 C 0.6936(2) 0.2815(2) 0.3890(2) 0.0346(8) Uani 1 1 d . . . . .
H311 H 0.6957 0.2537 0.3356 0.042 Uiso 1 1 calc R U . . .
C312 C 0.6561(3) 0.3615(2) 0.3894(2) 0.0351(8) Uani 1 1 d . . . . .
C313 C 0.6491(2) 0.3979(2) 0.4677(2) 0.0323(8) Uani 1 1 d . . . . .
H313 H 0.6202 0.4506 0.4690 0.039 Uiso 1 1 calc R U . . .
C314 C 0.6266(3) 0.4071(3) 0.3076(3) 0.0478(10) Uani 1 1 d . . . . .
H31A H 0.5818 0.4488 0.3131 0.072 Uiso 1 1 calc R U . . .
H31B H 0.5966 0.3640 0.2583 0.072 Uiso 1 1 calc R U . . .
H31C H 0.6821 0.4380 0.2981 0.072 Uiso 1 1 calc R U . . .
C315 C 0.5014(3) 0.2361(3) 0.5742(3) 0.0457(10) Uani 1 1 d . . . . .
H31D H 0.4638 0.1808 0.5466 0.055 Uiso 1 1 calc R U . . .
H31E H 0.5247 0.2643 0.5301 0.055 Uiso 1 1 calc R U . . .
C316 C 0.4406(4) 0.2947(4) 0.6064(4) 0.0808(18) Uani 1 1 d . . . . .
H31F H 0.4804 0.3445 0.6439 0.097 Uiso 1 1 calc R U . . .
H31G H 0.4072 0.2623 0.6414 0.097 Uiso 1 1 calc R U . . .
C317 C 0.3679(5) 0.3287(6) 0.5287(7) 0.139(4) Uani 1 1 d . . . . .
C2 C 0.2980(14) 0.2790(12) 0.5173(16) 0.162(11) Uani 0.45 1 d . . P C 1
C3 C 0.2112(8) 0.2987(9) 0.5484(9) 0.067(4) Uani 0.45 1 d . . P C 1
C4 C 0.2822(6) 0.3636(6) 0.5364(7) 0.066(3) Uani 0.55 1 d . . P C 2
C5 C 0.2047(13) 0.3146(17) 0.484(2) 0.237(16) Uani 0.55 1 d . . P C 2
O41 O 0.95308(17) 0.25869(15) 0.58154(15) 0.0332(5) Uani 1 1 d . . . . .
O42 O 0.85731(16) 0.35246(13) 0.77141(14) 0.0258(5) Uani 1 1 d . . . . .
O43 O 1.05243(19) 0.34448(16) 0.76965(19) 0.0434(7) Uani 1 1 d D . . . .
N41 N 0.9003(2) 0.42153(17) 0.64115(18) 0.0295(6) Uani 1 1 d . . . . .
C41 C 0.9404(2) 0.2970(2) 0.5088(2) 0.0330(8) Uani 1 1 d . . . . .
C42 C 0.9161(3) 0.3847(2) 0.4990(2) 0.0330(8) Uani 1 1 d . . . . .
C43 C 0.9002(3) 0.4169(2) 0.4170(2) 0.0405(9) Uani 1 1 d . . . . .
H43 H 0.8839 0.4749 0.4108 0.049 Uiso 1 1 calc R U . . .
C44 C 0.9072(3) 0.3683(3) 0.3461(3) 0.0503(11) Uani 1 1 d . . . . .
H44 H 0.8948 0.3914 0.2913 0.060 Uiso 1 1 calc R U . . .
C45 C 0.9329(3) 0.2839(3) 0.3561(3) 0.0484(10) Uani 1 1 d . . . . .
H45 H 0.9387 0.2493 0.3076 0.058 Uiso 1 1 calc R U . . .
C46 C 0.9501(3) 0.2501(2) 0.4351(2) 0.0388(9) Uani 1 1 d . . . . .
H46 H 0.9693 0.1930 0.4401 0.047 Uiso 1 1 calc R U . . .
C47 C 0.9013(2) 0.4427(2) 0.5655(2) 0.0315(7) Uani 1 1 d . . . . .
H47 H 0.8916 0.5011 0.5529 0.038 Uiso 1 1 calc R U . . .
C48 C 0.8883(2) 0.4798(2) 0.7068(2) 0.0304(7) Uani 1 1 d . . . . .
C49 C 0.8735(2) 0.44042(19) 0.7781(2) 0.0279(7) Uani 1 1 d . . . . .
C410 C 0.8726(3) 0.4933(2) 0.8504(2) 0.0364(8) Uani 1 1 d . . . . .
H410 H 0.8653 0.4676 0.9002 0.044 Uiso 1 1 calc R U . . .
C411 C 0.8819(3) 0.5831(2) 0.8507(3) 0.0423(9) Uani 1 1 d . . . . .
H411 H 0.8820 0.6182 0.9011 0.051 Uiso 1 1 calc R U . . .
C412 C 0.8913(3) 0.6226(2) 0.7785(3) 0.0443(10) Uani 1 1 d . . . . .
C413 C 0.8966(3) 0.5709(2) 0.7078(3) 0.0372(8) Uani 1 1 d . . . . .
H413 H 0.9060 0.5972 0.6590 0.045 Uiso 1 1 calc R U . . .
C414 C 0.8966(4) 0.7212(2) 0.7782(3) 0.0613(13) Uani 1 1 d . . . . .
H41A H 0.9590 0.7467 0.8140 0.092 Uiso 1 1 calc R U . . .
H41B H 0.8483 0.7433 0.8018 0.092 Uiso 1 1 calc R U . . .
H41C H 0.8861 0.7371 0.7186 0.092 Uiso 1 1 calc R U . . .
C415 C 1.1069(3) 0.4254(3) 0.7701(4) 0.0681(14) Uani 1 1 d . . . . .
H41D H 1.0967 0.4389 0.7092 0.082 Uiso 1 1 calc R U . . .
H41E H 1.0815 0.4718 0.7992 0.082 Uiso 1 1 calc R U . . .
C416 C 1.2039(5) 0.4301(5) 0.8099(9) 0.222(7) Uani 1 1 d . . . . .
H41F H 1.2130 0.4438 0.8726 0.266 Uiso 1 1 calc R U . . .
H41G H 1.2312 0.4821 0.7896 0.266 Uiso 1 1 calc R U . . .
C417 C 1.2648(4) 0.3611(4) 0.8039(4) 0.0875(19) Uani 1 1 d . . . . .
H41H H 1.2384 0.3075 0.8223 0.105 Uiso 1 1 calc R U . . .
H41I H 1.2613 0.3491 0.7421 0.105 Uiso 1 1 calc R U . . .
C418 C 1.3641(5) 0.3771(6) 0.8539(6) 0.120(3) Uani 1 1 d . . . . .
H41J H 1.3919 0.4275 0.8319 0.144 Uiso 1 1 calc R U . . .
H41K H 1.3674 0.3942 0.9149 0.144 Uiso 1 1 calc R U . . .
C419 C 1.4229(5) 0.3062(6) 0.8539(6) 0.141(3) Uani 1 1 d . . . . .
H41L H 1.3928 0.2533 0.8688 0.212 Uiso 1 1 calc R U . . .
H41M H 1.4846 0.3216 0.8967 0.212 Uiso 1 1 calc R U . . .
H41N H 1.4309 0.2958 0.7961 0.212 Uiso 1 1 calc R U . . .
H13O H 0.895(4) 0.144(4) 0.571(5) 0.169 Uiso 1 1 d D U . . .
H23O H 0.756(3) 0.335(5) 0.905(5) 0.169 Uiso 1 1 d D U . . .
H33O H 0.598(6) 0.170(3) 0.636(5) 0.169 Uiso 1 1 d D U . . .
H43O H 1.056(6) 0.333(5) 0.821(2) 0.169 Uiso 1 1 d D 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 O11 1.956(2) . ?
Ni1 N11 1.972(3) . ?
Ni1 O32 2.045(2) . ?
Ni1 O12 2.059(2) . ?
Ni1 O13 2.151(2) . ?
Ni1 O22 2.231(2) . ?
Ni2 O21 1.964(2) . ?
Ni2 N21 1.973(3) . ?
Ni2 O42 2.037(2) . ?
Ni2 O22 2.059(2) . ?
Ni2 O23 2.094(2) . ?
Ni2 O12 2.188(2) . ?
Ni3 O31 1.962(2) . ?
Ni3 N31 1.976(3) . ?
Ni3 O22 2.048(2) . ?
Ni3 O32 2.064(2) . ?
Ni3 O33 2.122(3) . ?
Ni3 O42 2.276(2) . ?
Ni4 O41 1.955(2) . ?
Ni4 N41 1.986(3) . ?
Ni4 O42 2.039(2) . ?
Ni4 O12 2.062(2) . ?
Ni4 O43 2.130(3) . ?
Ni4 O32 2.238(2) . ?
O11 C11 1.325(4) . ?
O12 C19 1.372(4) . ?
O13 C115 1.437(4) . ?
O13 H13O 0.839(10) . ?
N11 C17 1.293(4) . ?
N11 C18 1.405(4) . ?
C11 C16 1.402(5) . ?
C11 C12 1.417(5) . ?
C12 C13 1.416(5) . ?
C12 C17 1.431(5) . ?
C13 C14 1.358(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C113 1.401(4) . ?
C18 C19 1.411(4) . ?
C19 C110 1.375(5) . ?
C110 C111 1.388(5) . ?
C110 H110 0.9500 . ?
C111 C112 1.401(5) . ?
C111 H111 0.9500 . ?
C112 C113 1.381(5) . ?
C112 C114 1.514(4) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C116 1.469(7) . ?
C115 H11D 0.9900 . ?
C115 H11E 0.9900 . ?
C116 C117 1.498(8) . ?
C116 H11F 0.9900 . ?
C116 H11G 0.9900 . ?
C117 C118 1.370(9) . ?
C117 C1 1.572(14) . ?
C117 H11H 0.9900 . ?
C117 H11I 0.9900 . ?
C118 C119 1.651(10) . ?
C1 C119 1.340(18) . ?
C119 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
O21 C21 1.321(4) . ?
O22 C29 1.362(4) . ?
O23 C215 1.445(4) . ?
O23 H23O 0.838(10) . ?
N21 C27 1.286(4) . ?
N21 C28 1.412(4) . ?
C21 C26 1.411(5) . ?
C21 C22 1.425(5) . ?
C22 C23 1.413(5) . ?
C22 C27 1.439(5) . ?
C23 C24 1.360(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C213 1.397(5) . ?
C28 C29 1.403(5) . ?
C29 C210 1.388(5) . ?
C210 C211 1.391(5) . ?
C210 H210 0.9500 . ?
C211 C212 1.384(5) . ?
C211 H211 0.9500 . ?
C212 C213 1.384(5) . ?
C212 C214 1.512(5) . ?
C213 H213 0.9500 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 C216 1.495(6) . ?
C215 H21D 0.9900 . ?
C215 H21E 0.9900 . ?
C216 C217 1.501(6) . ?
C216 H21F 0.9900 . ?
C216 H21G 0.9900 . ?
C217 C218 1.508(6) . ?
C217 H21H 0.9900 . ?
C217 H21I 0.9900 . ?
C218 C219 1.499(7) . ?
C218 H21J 0.9900 . ?
C218 H21K 0.9900 . ?
C219 H21L 0.9800 . ?
C219 H21M 0.9800 . ?
C219 H21N 0.9800 . ?
O31 C31 1.323(4) . ?
O32 C39 1.373(4) . ?
O33 C315 1.435(4) . ?
O33 H33O 0.837(10) . ?
N31 C37 1.293(4) . ?
N31 C38 1.415(4) . ?
C31 C36 1.396(5) . ?
C31 C32 1.437(5) . ?
C32 C37 1.418(5) . ?
C32 C33 1.420(5) . ?
C33 C34 1.356(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C313 1.393(5) . ?
C38 C39 1.403(4) . ?
C39 C310 1.382(5) . ?
C310 C311 1.386(5) . ?
C310 H310 0.9500 . ?
C311 C312 1.396(5) . ?
C311 H311 0.9500 . ?
C312 C313 1.388(5) . ?
C312 C314 1.504(5) . ?
C313 H313 0.9500 . ?
C314 H31A 0.9800 . ?
C314 H31B 0.9800 . ?
C314 H31C 0.9800 . ?
C315 C316 1.498(6) . ?
C315 H31D 0.9900 . ?
C315 H31E 0.9900 . ?
C316 C317 1.552(9) . ?
C316 H31F 0.9900 . ?
C316 H31G 0.9900 . ?
C317 C2 1.208(18) . ?
C317 C4 1.457(11) . ?
C2 C3 1.56(3) . ?
C4 C5 1.36(2) . ?
O41 C41 1.321(4) . ?
O42 C49 1.355(4) . ?
O43 C415 1.439(5) . ?
O43 H43O 0.843(10) . ?
N41 C47 1.290(4) . ?
N41 C48 1.408(4) . ?
C41 C46 1.405(5) . ?
C41 C42 1.435(5) . ?
C42 C43 1.407(5) . ?
C42 C47 1.433(5) . ?
C43 C44 1.365(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.372(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.401(5) . ?
C48 C413 1.403(4) . ?
C49 C410 1.388(5) . ?
C410 C411 1.384(5) . ?
C410 H410 0.9500 . ?
C411 C412 1.389(6) . ?
C411 H411 0.9500 . ?
C412 C413 1.378(5) . ?
C412 C414 1.521(5) . ?
C413 H413 0.9500 . ?
C414 H41A 0.9800 . ?
C414 H41B 0.9800 . ?
C414 H41C 0.9800 . ?
C415 C416 1.396(8) . ?
C415 H41D 0.9900 . ?
C415 H41E 0.9900 . ?
C416 C417 1.468(10) . ?
C416 H41F 0.9900 . ?
C416 H41G 0.9900 . ?
C417 C418 1.461(8) . ?
C417 H41H 0.9900 . ?
C417 H41I 0.9900 . ?
C418 C419 1.453(10) . ?
C418 H41J 0.9900 . ?
C418 H41K 0.9900 . ?
C419 H41L 0.9800 . ?
C419 H41M 0.9800 . ?
C419 H41N 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Ni1 N11 93.92(10) . . ?
O11 Ni1 O32 97.94(9) . . ?
N11 Ni1 O32 168.14(10) . . ?
O11 Ni1 O12 169.24(9) . . ?
N11 Ni1 O12 82.74(10) . . ?
O32 Ni1 O12 85.56(9) . . ?
O11 Ni1 O13 102.76(10) . . ?
N11 Ni1 O13 91.49(10) . . ?
O32 Ni1 O13 86.09(9) . . ?
O12 Ni1 O13 87.59(9) . . ?
O11 Ni1 O22 91.26(9) . . ?
N11 Ni1 O22 97.89(10) . . ?
O32 Ni1 O22 81.72(8) . . ?
O12 Ni1 O22 79.13(8) . . ?
O13 Ni1 O22 162.58(9) . . ?
O21 Ni2 N21 94.10(10) . . ?
O21 Ni2 O42 97.26(9) . . ?
N21 Ni2 O42 168.61(11) . . ?
O21 Ni2 O22 171.18(9) . . ?
N21 Ni2 O22 82.25(10) . . ?
O42 Ni2 O22 86.60(9) . . ?
O21 Ni2 O23 101.84(10) . . ?
N21 Ni2 O23 88.51(10) . . ?
O42 Ni2 O23 88.37(9) . . ?
O22 Ni2 O23 86.15(9) . . ?
O21 Ni2 O12 92.53(9) . . ?
N21 Ni2 O12 98.41(9) . . ?
O42 Ni2 O12 81.93(8) . . ?
O22 Ni2 O12 80.13(9) . . ?
O23 Ni2 O12 163.60(9) . . ?
O31 Ni3 N31 94.30(10) . . ?
O31 Ni3 O22 97.46(9) . . ?
N31 Ni3 O22 167.63(10) . . ?
O31 Ni3 O32 168.44(10) . . ?
N31 Ni3 O32 81.84(10) . . ?
O22 Ni3 O32 85.89(8) . . ?
O31 Ni3 O33 102.26(10) . . ?
N31 Ni3 O33 93.62(11) . . ?
O22 Ni3 O33 87.66(9) . . ?
O32 Ni3 O33 88.90(9) . . ?
O31 Ni3 O42 91.29(9) . . ?
N31 Ni3 O42 95.08(10) . . ?
O22 Ni3 O42 80.85(8) . . ?
O32 Ni3 O42 78.27(8) . . ?
O33 Ni3 O42 163.29(8) . . ?
O41 Ni4 N41 94.04(11) . . ?
O41 Ni4 O42 170.11(10) . . ?
N41 Ni4 O42 81.76(10) . . ?
O41 Ni4 O12 98.84(9) . . ?
N41 Ni4 O12 166.77(10) . . ?
O42 Ni4 O12 85.05(8) . . ?
O41 Ni4 O43 99.98(11) . . ?
N41 Ni4 O43 92.61(11) . . ?
O42 Ni4 O43 89.19(10) . . ?
O12 Ni4 O43 88.13(9) . . ?
O41 Ni4 O32 91.95(9) . . ?
N41 Ni4 O32 95.93(10) . . ?
O42 Ni4 O32 79.65(9) . . ?
O12 Ni4 O32 80.71(8) . . ?
O43 Ni4 O32 164.80(10) . . ?
C11 O11 Ni1 125.0(2) . . ?
C19 O12 Ni1 106.36(17) . . ?
C19 O12 Ni4 135.3(2) . . ?
Ni1 O12 Ni4 98.34(9) . . ?
C19 O12 Ni2 117.41(18) . . ?
Ni1 O12 Ni2 101.07(9) . . ?
Ni4 O12 Ni2 92.81(8) . . ?
C115 O13 Ni1 133.6(2) . . ?
C115 O13 H13O 101(6) . . ?
Ni1 O13 H13O 109(6) . . ?
C17 N11 C18 124.3(3) . . ?
C17 N11 Ni1 125.4(2) . . ?
C18 N11 Ni1 109.8(2) . . ?
O11 C11 C16 117.8(3) . . ?
O11 C11 C12 124.8(3) . . ?
C16 C11 C12 117.4(3) . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 C17 116.3(3) . . ?
C11 C12 C17 125.0(3) . . ?
C14 C13 C12 122.8(3) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C13 C14 C15 118.4(4) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 122.0(3) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
N11 C17 C12 125.3(3) . . ?
N11 C17 H17 117.4 . . ?
C12 C17 H17 117.4 . . ?
C113 C18 N11 124.8(3) . . ?
C113 C18 C19 119.1(3) . . ?
N11 C18 C19 115.6(3) . . ?
O12 C19 C110 122.4(3) . . ?
O12 C19 C18 117.9(3) . . ?
C110 C19 C18 119.6(3) . . ?
C19 C110 C111 120.6(3) . . ?
C19 C110 H110 119.7 . . ?
C111 C110 H110 119.7 . . ?
C110 C111 C112 120.9(3) . . ?
C110 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
C113 C112 C111 118.5(3) . . ?
C113 C112 C114 120.4(3) . . ?
C111 C112 C114 120.9(3) . . ?
C112 C113 C18 121.3(3) . . ?
C112 C113 H113 119.4 . . ?
C18 C113 H113 119.4 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O13 C115 C116 111.5(4) . . ?
O13 C115 H11D 109.3 . . ?
C116 C115 H11D 109.3 . . ?
O13 C115 H11E 109.3 . . ?
C116 C115 H11E 109.3 . . ?
H11D C115 H11E 108.0 . . ?
C115 C116 C117 118.8(5) . . ?
C115 C116 H11F 107.6 . . ?
C117 C116 H11F 107.6 . . ?
C115 C116 H11G 107.6 . . ?
C117 C116 H11G 107.6 . . ?
H11F C116 H11G 107.1 . . ?
C118 C117 C116 109.3(6) . . ?
C116 C117 C1 129.7(10) . . ?
C118 C117 H11H 109.8 . . ?
C116 C117 H11H 109.8 . . ?
C118 C117 H11I 109.8 . . ?
C116 C117 H11I 109.8 . . ?
H11H C117 H11I 108.3 . . ?
C117 C118 C119 112.1(6) . . ?
C119 C1 C117 119.0(13) . . ?
C118 C119 H11L 109.5 . . ?
C118 C119 H11M 109.5 . . ?
H11L C119 H11M 109.5 . . ?
C118 C119 H11N 109.5 . . ?
H11L C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C21 O21 Ni2 123.5(2) . . ?
C29 O22 Ni3 135.3(2) . . ?
C29 O22 Ni2 107.1(2) . . ?
Ni3 O22 Ni2 98.51(9) . . ?
C29 O22 Ni1 117.73(18) . . ?
Ni3 O22 Ni1 92.42(8) . . ?
Ni2 O22 Ni1 99.66(9) . . ?
C215 O23 Ni2 131.1(2) . . ?
C215 O23 H23O 108(6) . . ?
Ni2 O23 H23O 120(6) . . ?
C27 N21 C28 124.4(3) . . ?
C27 N21 Ni2 125.3(2) . . ?
C28 N21 Ni2 110.0(2) . . ?
O21 C21 C26 118.5(3) . . ?
O21 C21 C22 124.6(3) . . ?
C26 C21 C22 116.9(3) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 C27 116.0(3) . . ?
C21 C22 C27 125.0(3) . . ?
C24 C23 C22 122.5(3) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C25 118.7(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 122.2(3) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
N21 C27 C22 124.8(3) . . ?
N21 C27 H27 117.6 . . ?
C22 C27 H27 117.6 . . ?
C213 C28 C29 119.9(3) . . ?
C213 C28 N21 124.6(3) . . ?
C29 C28 N21 115.4(3) . . ?
O22 C29 C210 123.2(3) . . ?
O22 C29 C28 118.1(3) . . ?
C210 C29 C28 118.8(3) . . ?
C29 C210 C211 120.1(3) . . ?
C29 C210 H210 120.0 . . ?
C211 C210 H210 120.0 . . ?
C212 C211 C210 122.0(4) . . ?
C212 C211 H211 119.0 . . ?
C210 C211 H211 119.0 . . ?
C211 C212 C213 117.7(3) . . ?
C211 C212 C214 121.4(3) . . ?
C213 C212 C214 120.9(3) . . ?
C212 C213 C28 121.5(3) . . ?
C212 C213 H213 119.2 . . ?
C28 C213 H213 119.2 . . ?
C212 C214 H21A 109.5 . . ?
C212 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C212 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
O23 C215 C216 111.5(3) . . ?
O23 C215 H21D 109.3 . . ?
C216 C215 H21D 109.3 . . ?
O23 C215 H21E 109.3 . . ?
C216 C215 H21E 109.3 . . ?
H21D C215 H21E 108.0 . . ?
C215 C216 C217 115.2(4) . . ?
C215 C216 H21F 108.5 . . ?
C217 C216 H21F 108.5 . . ?
C215 C216 H21G 108.5 . . ?
C217 C216 H21G 108.5 . . ?
H21F C216 H21G 107.5 . . ?
C216 C217 C218 114.3(4) . . ?
C216 C217 H21H 108.7 . . ?
C218 C217 H21H 108.7 . . ?
C216 C217 H21I 108.7 . . ?
C218 C217 H21I 108.7 . . ?
H21H C217 H21I 107.6 . . ?
C219 C218 C217 114.9(4) . . ?
C219 C218 H21J 108.5 . . ?
C217 C218 H21J 108.5 . . ?
C219 C218 H21K 108.5 . . ?
C217 C218 H21K 108.5 . . ?
H21J C218 H21K 107.5 . . ?
C218 C219 H21L 109.5 . . ?
C218 C219 H21M 109.5 . . ?
H21L C219 H21M 109.5 . . ?
C218 C219 H21N 109.5 . . ?
H21L C219 H21N 109.5 . . ?
H21M C219 H21N 109.5 . . ?
C31 O31 Ni3 124.8(2) . . ?
C39 O32 Ni1 138.01(19) . . ?
C39 O32 Ni3 107.47(18) . . ?
Ni1 O32 Ni3 97.57(9) . . ?
C39 O32 Ni4 113.44(19) . . ?
Ni1 O32 Ni4 93.31(9) . . ?
Ni3 O32 Ni4 101.27(9) . . ?
C315 O33 Ni3 128.7(2) . . ?
C315 O33 H33O 112(6) . . ?
Ni3 O33 H33O 105(6) . . ?
C37 N31 C38 124.2(3) . . ?
C37 N31 Ni3 124.5(2) . . ?
C38 N31 Ni3 111.3(2) . . ?
O31 C31 C36 118.6(3) . . ?
O31 C31 C32 124.1(3) . . ?
C36 C31 C32 117.3(3) . . ?
C37 C32 C33 116.5(3) . . ?
C37 C32 C31 125.4(3) . . ?
C33 C32 C31 118.1(3) . . ?
C34 C33 C32 122.9(4) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C33 C34 C35 118.9(3) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 122.6(4) . . ?
C35 C36 H36 118.7 . . ?
C31 C36 H36 118.7 . . ?
N31 C37 C32 125.8(3) . . ?
N31 C37 H37 117.1 . . ?
C32 C37 H37 117.1 . . ?
C313 C38 C39 119.8(3) . . ?
C313 C38 N31 125.1(3) . . ?
C39 C38 N31 115.0(3) . . ?
O32 C39 C310 123.2(3) . . ?
O32 C39 C38 117.6(3) . . ?
C310 C39 C38 119.1(3) . . ?
C39 C310 C311 120.3(3) . . ?
C39 C310 H310 119.8 . . ?
C311 C310 H310 119.8 . . ?
C310 C311 C312 121.5(3) . . ?
C310 C311 H311 119.2 . . ?
C312 C311 H311 119.2 . . ?
C313 C312 C311 117.7(3) . . ?
C313 C312 C314 121.7(3) . . ?
C311 C312 C314 120.6(3) . . ?
C312 C313 C38 121.4(3) . . ?
C312 C313 H313 119.3 . . ?
C38 C313 H313 119.3 . . ?
C312 C314 H31A 109.5 . . ?
C312 C314 H31B 109.5 . . ?
H31A C314 H31B 109.5 . . ?
C312 C314 H31C 109.5 . . ?
H31A C314 H31C 109.5 . . ?
H31B C314 H31C 109.5 . . ?
O33 C315 C316 110.2(4) . . ?
O33 C315 H31D 109.6 . . ?
C316 C315 H31D 109.6 . . ?
O33 C315 H31E 109.6 . . ?
C316 C315 H31E 109.6 . . ?
H31D C315 H31E 108.1 . . ?
C315 C316 C317 110.1(6) . . ?
C315 C316 H31F 109.6 . . ?
C317 C316 H31F 109.6 . . ?
C315 C316 H31G 109.6 . . ?
C317 C316 H31G 109.6 . . ?
H31F C316 H31G 108.1 . . ?
C2 C317 C316 103.8(10) . . ?
C4 C317 C316 122.6(8) . . ?
C317 C2 C3 125(2) . . ?
C5 C4 C317 110.7(14) . . ?
C41 O41 Ni4 124.5(2) . . ?
C49 O42 Ni2 137.3(2) . . ?
C49 O42 Ni4 107.76(19) . . ?
Ni2 O42 Ni4 98.14(9) . . ?
C49 O42 Ni3 114.69(19) . . ?
Ni2 O42 Ni3 92.20(8) . . ?
Ni4 O42 Ni3 100.79(9) . . ?
C415 O43 Ni4 125.3(3) . . ?
C415 O43 H43O 111(6) . . ?
Ni4 O43 H43O 112(6) . . ?
C47 N41 C48 124.3(3) . . ?
C47 N41 Ni4 125.1(2) . . ?
C48 N41 Ni4 110.7(2) . . ?
O41 C41 C46 119.1(3) . . ?
O41 C41 C42 124.3(3) . . ?
C46 C41 C42 116.6(3) . . ?
C43 C42 C47 115.6(3) . . ?
C43 C42 C41 118.9(3) . . ?
C47 C42 C41 125.4(3) . . ?
C44 C43 C42 122.7(4) . . ?
C44 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
C43 C44 C45 118.3(4) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C46 C45 C44 120.9(4) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C41 122.4(4) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
N41 C47 C42 124.8(3) . . ?
N41 C47 H47 117.6 . . ?
C42 C47 H47 117.6 . . ?
C49 C48 C413 119.9(3) . . ?
C49 C48 N41 114.6(3) . . ?
C413 C48 N41 125.3(3) . . ?
O42 C49 C410 123.4(3) . . ?
O42 C49 C48 118.0(3) . . ?
C410 C49 C48 118.6(3) . . ?
C411 C410 C49 120.8(3) . . ?
C411 C410 H410 119.6 . . ?
C49 C410 H410 119.6 . . ?
C410 C411 C412 121.0(3) . . ?
C410 C411 H411 119.5 . . ?
C412 C411 H411 119.5 . . ?
C413 C412 C411 118.7(3) . . ?
C413 C412 C414 120.9(4) . . ?
C411 C412 C414 120.3(4) . . ?
C412 C413 C48 120.9(3) . . ?
C412 C413 H413 119.5 . . ?
C48 C413 H413 119.5 . . ?
C412 C414 H41A 109.5 . . ?
C412 C414 H41B 109.5 . . ?
H41A C414 H41B 109.5 . . ?
C412 C414 H41C 109.5 . . ?
H41A C414 H41C 109.5 . . ?
H41B C414 H41C 109.5 . . ?
C416 C415 O43 117.5(5) . . ?
C416 C415 H41D 107.9 . . ?
O43 C415 H41D 107.9 . . ?
C416 C415 H41E 107.9 . . ?
O43 C415 H41E 107.9 . . ?
H41D C415 H41E 107.2 . . ?
C415 C416 C417 125.7(9) . . ?
C415 C416 H41F 105.9 . . ?
C417 C416 H41F 105.9 . . ?
C415 C416 H41G 105.9 . . ?
C417 C416 H41G 105.9 . . ?
H41F C416 H41G 106.2 . . ?
C418 C417 C416 117.4(7) . . ?
C418 C417 H41H 108.0 . . ?
C416 C417 H41H 108.0 . . ?
C418 C417 H41I 108.0 . . ?
C416 C417 H41I 108.0 . . ?
H41H C417 H41I 107.2 . . ?
C419 C418 C417 117.5(7) . . ?
C419 C418 H41J 107.9 . . ?
C417 C418 H41J 107.9 . . ?
C419 C418 H41K 107.9 . . ?
C417 C418 H41K 107.9 . . ?
H41J C418 H41K 107.2 . . ?
C418 C419 H41L 109.5 . . ?
C418 C419 H41M 109.5 . . ?
H41L C419 H41M 109.5 . . ?
C418 C419 H41N 109.5 . . ?
H41L C419 H41N 109.5 . . ?
H41M C419 H41N 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O11 C11 C16 172.0(2) . . . . ?
Ni1 O11 C11 C12 -9.0(5) . . . . ?
O11 C11 C12 C13 -177.4(3) . . . . ?
C16 C11 C12 C13 1.6(5) . . . . ?
O11 C11 C12 C17 2.5(6) . . . . ?
C16 C11 C12 C17 -178.5(4) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C17 C12 C13 C14 -180.0(4) . . . . ?
C12 C13 C14 C15 -1.2(7) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
C14 C15 C16 C11 0.7(7) . . . . ?
O11 C11 C16 C15 177.1(4) . . . . ?
C12 C11 C16 C15 -1.9(6) . . . . ?
C18 N11 C17 C12 -172.2(3) . . . . ?
Ni1 N11 C17 C12 -0.5(5) . . . . ?
C13 C12 C17 N11 -177.4(3) . . . . ?
C11 C12 C17 N11 2.7(6) . . . . ?
C17 N11 C18 C113 15.9(5) . . . . ?
Ni1 N11 C18 C113 -156.9(3) . . . . ?
C17 N11 C18 C19 -171.8(3) . . . . ?
Ni1 N11 C18 C19 15.4(3) . . . . ?
Ni1 O12 C19 C110 156.6(3) . . . . ?
Ni4 O12 C19 C110 35.8(5) . . . . ?
Ni2 O12 C19 C110 -91.2(3) . . . . ?
Ni1 O12 C19 C18 -22.8(3) . . . . ?
Ni4 O12 C19 C18 -143.5(2) . . . . ?
Ni2 O12 C19 C18 89.4(3) . . . . ?
C113 C18 C19 O12 178.7(3) . . . . ?
N11 C18 C19 O12 6.0(4) . . . . ?
C113 C18 C19 C110 -0.7(5) . . . . ?
N11 C18 C19 C110 -173.4(3) . . . . ?
O12 C19 C110 C111 -179.9(3) . . . . ?
C18 C19 C110 C111 -0.6(5) . . . . ?
C19 C110 C111 C112 1.8(5) . . . . ?
C110 C111 C112 C113 -1.7(5) . . . . ?
C110 C111 C112 C114 173.9(3) . . . . ?
C111 C112 C113 C18 0.4(5) . . . . ?
C114 C112 C113 C18 -175.2(3) . . . . ?
N11 C18 C113 C112 172.8(3) . . . . ?
C19 C18 C113 C112 0.7(5) . . . . ?
Ni1 O13 C115 C116 63.8(5) . . . . ?
O13 C115 C116 C117 52.9(6) . . . . ?
C115 C116 C117 C118 68.6(7) . . . . ?
C115 C116 C117 C1 114.6(10) . . . . ?
C116 C117 C118 C119 169.5(6) . . . . ?
C116 C117 C1 C119 -137.0(14) . . . . ?
Ni2 O21 C21 C26 162.7(2) . . . . ?
Ni2 O21 C21 C22 -17.4(4) . . . . ?
O21 C21 C22 C23 -178.5(3) . . . . ?
C26 C21 C22 C23 1.3(5) . . . . ?
O21 C21 C22 C27 2.5(5) . . . . ?
C26 C21 C22 C27 -177.7(3) . . . . ?
C21 C22 C23 C24 -1.8(5) . . . . ?
C27 C22 C23 C24 177.3(3) . . . . ?
C22 C23 C24 C25 0.3(6) . . . . ?
C23 C24 C25 C26 1.7(6) . . . . ?
C24 C25 C26 C21 -2.2(6) . . . . ?
O21 C21 C26 C25 -179.5(3) . . . . ?
C22 C21 C26 C25 0.6(5) . . . . ?
C28 N21 C27 C22 -177.2(3) . . . . ?
Ni2 N21 C27 C22 -4.6(5) . . . . ?
C23 C22 C27 N21 -169.3(3) . . . . ?
C21 C22 C27 N21 9.8(5) . . . . ?
C27 N21 C28 C213 12.9(5) . . . . ?
Ni2 N21 C28 C213 -160.7(3) . . . . ?
C27 N21 C28 C29 -171.0(3) . . . . ?
Ni2 N21 C28 C29 15.4(3) . . . . ?
Ni3 O22 C29 C210 36.0(5) . . . . ?
Ni2 O22 C29 C210 158.1(3) . . . . ?
Ni1 O22 C29 C210 -90.8(3) . . . . ?
Ni3 O22 C29 C28 -144.2(2) . . . . ?
Ni2 O22 C29 C28 -22.1(3) . . . . ?
Ni1 O22 C29 C28 89.0(3) . . . . ?
C213 C28 C29 O22 -178.2(3) . . . . ?
N21 C28 C29 O22 5.4(4) . . . . ?
C213 C28 C29 C210 1.5(5) . . . . ?
N21 C28 C29 C210 -174.8(3) . . . . ?
O22 C29 C210 C211 178.9(3) . . . . ?
C28 C29 C210 C211 -0.9(5) . . . . ?
C29 C210 C211 C212 -0.6(6) . . . . ?
C210 C211 C212 C213 1.5(6) . . . . ?
C210 C211 C212 C214 -179.6(4) . . . . ?
C211 C212 C213 C28 -0.8(5) . . . . ?
C214 C212 C213 C28 -179.7(3) . . . . ?
C29 C28 C213 C212 -0.7(5) . . . . ?
N21 C28 C213 C212 175.3(3) . . . . ?
Ni2 O23 C215 C216 -106.5(4) . . . . ?
O23 C215 C216 C217 -63.8(5) . . . . ?
C215 C216 C217 C218 179.6(4) . . . . ?
C216 C217 C218 C219 178.9(4) . . . . ?
Ni3 O31 C31 C36 -172.3(3) . . . . ?
Ni3 O31 C31 C32 6.5(5) . . . . ?
O31 C31 C32 C37 2.1(6) . . . . ?
C36 C31 C32 C37 -179.1(4) . . . . ?
O31 C31 C32 C33 -176.7(3) . . . . ?
C36 C31 C32 C33 2.1(5) . . . . ?
C37 C32 C33 C34 -179.2(4) . . . . ?
C31 C32 C33 C34 -0.2(6) . . . . ?
C32 C33 C34 C35 -1.7(6) . . . . ?
C33 C34 C35 C36 1.8(6) . . . . ?
C34 C35 C36 C31 0.1(6) . . . . ?
O31 C31 C36 C35 176.8(4) . . . . ?
C32 C31 C36 C35 -2.0(6) . . . . ?
C38 N31 C37 C32 177.0(3) . . . . ?
Ni3 N31 C37 C32 -5.9(5) . . . . ?
C33 C32 C37 N31 176.4(4) . . . . ?
C31 C32 C37 N31 -2.4(6) . . . . ?
C37 N31 C38 C313 -17.2(5) . . . . ?
Ni3 N31 C38 C313 165.4(3) . . . . ?
C37 N31 C38 C39 166.2(3) . . . . ?
Ni3 N31 C38 C39 -11.2(4) . . . . ?
Ni1 O32 C39 C310 -35.6(5) . . . . ?
Ni3 O32 C39 C310 -159.3(3) . . . . ?
Ni4 O32 C39 C310 89.6(3) . . . . ?
Ni1 O32 C39 C38 147.9(3) . . . . ?
Ni3 O32 C39 C38 24.2(3) . . . . ?
Ni4 O32 C39 C38 -86.9(3) . . . . ?
C313 C38 C39 O32 173.5(3) . . . . ?
N31 C38 C39 O32 -9.6(4) . . . . ?
C313 C38 C39 C310 -3.1(5) . . . . ?
N31 C38 C39 C310 173.7(3) . . . . ?
O32 C39 C310 C311 -173.0(3) . . . . ?
C38 C39 C310 C311 3.5(5) . . . . ?
C39 C310 C311 C312 -0.1(5) . . . . ?
C310 C311 C312 C313 -3.6(5) . . . . ?
C310 C311 C312 C314 175.1(3) . . . . ?
C311 C312 C313 C38 3.9(5) . . . . ?
C314 C312 C313 C38 -174.7(3) . . . . ?
C39 C38 C313 C312 -0.6(5) . . . . ?
N31 C38 C313 C312 -177.1(3) . . . . ?
Ni3 O33 C315 C316 -76.2(4) . . . . ?
O33 C315 C316 C317 168.8(5) . . . . ?
C315 C316 C317 C2 95.8(17) . . . . ?
C315 C316 C317 C4 160.4(8) . . . . ?
C316 C317 C2 C3 101.1(16) . . . . ?
C316 C317 C4 C5 -118.0(18) . . . . ?
Ni4 O41 C41 C46 -166.3(3) . . . . ?
Ni4 O41 C41 C42 13.2(5) . . . . ?
O41 C41 C42 C43 -177.1(3) . . . . ?
C46 C41 C42 C43 2.4(5) . . . . ?
O41 C41 C42 C47 -0.7(6) . . . . ?
C46 C41 C42 C47 178.8(3) . . . . ?
C47 C42 C43 C44 -177.0(4) . . . . ?
C41 C42 C43 C44 -0.3(6) . . . . ?
C42 C43 C44 C45 -1.3(6) . . . . ?
C43 C44 C45 C46 0.6(6) . . . . ?
C44 C45 C46 C41 1.8(6) . . . . ?
O41 C41 C46 C45 176.3(4) . . . . ?
C42 C41 C46 C45 -3.2(5) . . . . ?
C48 N41 C47 C42 178.1(3) . . . . ?
Ni4 N41 C47 C42 -1.0(5) . . . . ?
C43 C42 C47 N41 170.5(3) . . . . ?
C41 C42 C47 N41 -6.0(6) . . . . ?
C47 N41 C48 C49 169.7(3) . . . . ?
Ni4 N41 C48 C49 -11.1(4) . . . . ?
C47 N41 C48 C413 -14.8(6) . . . . ?
Ni4 N41 C48 C413 164.3(3) . . . . ?
Ni2 O42 C49 C410 -32.8(5) . . . . ?
Ni4 O42 C49 C410 -157.4(3) . . . . ?
Ni3 O42 C49 C410 91.3(3) . . . . ?
Ni2 O42 C49 C48 149.7(3) . . . . ?
Ni4 O42 C49 C48 25.2(4) . . . . ?
Ni3 O42 C49 C48 -86.1(3) . . . . ?
C413 C48 C49 O42 174.1(3) . . . . ?
N41 C48 C49 O42 -10.2(5) . . . . ?
C413 C48 C49 C410 -3.5(5) . . . . ?
N41 C48 C49 C410 172.3(3) . . . . ?
O42 C49 C410 C411 -174.7(3) . . . . ?
C48 C49 C410 C411 2.7(5) . . . . ?
C49 C410 C411 C412 0.9(6) . . . . ?
C410 C411 C412 C413 -3.7(6) . . . . ?
C410 C411 C412 C414 176.9(4) . . . . ?
C411 C412 C413 C48 2.9(6) . . . . ?
C414 C412 C413 C48 -177.7(4) . . . . ?
C49 C48 C413 C412 0.6(6) . . . . ?
N41 C48 C413 C412 -174.6(4) . . . . ?
Ni4 O43 C415 C416 -158.7(8) . . . . ?
O43 C415 C416 C417 40.4(14) . . . . ?
C415 C416 C417 C418 -177.0(9) . . . . ?
C416 C417 C418 C419 175.0(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13O O41 0.839(10) 1.89(3) 2.686(3) 159(8) .
C110 H110 O43 0.95 2.40 3.180(4) 138.6 .
O23 H23O O31 0.838(10) 1.95(5) 2.692(3) 146(8) .
C210 H210 O33 0.95 2.42 3.180(4) 136.3 .
O33 H33O O11 0.837(10) 1.833(19) 2.660(3) 169(8) .
C310 H310 O13 0.95 2.42 3.165(4) 134.8 .
O43 H43O O21 0.843(10) 1.92(3) 2.722(4) 158(8) .
C410 H410 O23 0.95 2.48 3.214(4) 134.3 .

_refine_diff_density_max         1.241
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1836044'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H76 N4 Ni4 O12'
_chemical_formula_sum            'C68 H76 N4 Ni4 O12'
_chemical_formula_weight         1376.16

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'
Ni Ni 0.3393 1.1124 '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'

_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                   21.5244(3)
_cell_length_b                   20.8865(3)
_cell_length_c                   14.2593(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.504(2)
_cell_angle_gamma                90
_cell_volume                     6340.06(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11596
_cell_measurement_theta_min      4.2288
_cell_measurement_theta_max      29.5772

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.235
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44.
Empirical absorption correction 
using spherical harmonics,
implemented in SCALE3 ABSPACK 
scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28645
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.237
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13794
_reflns_number_gt                10253
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
;
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.8. (CCDC, 2016)'
_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)+(0.0380P)²+2.3936P] 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         13794
_refine_ls_number_parameters     841
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_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 0.32937(2) 0.55882(2) 0.73306(2) 0.02456(9) Uani 1 1 d . . . . .
Ni2 Ni 0.27654(2) 0.51068(2) 0.53355(2) 0.02596(9) Uani 1 1 d . . . . .
Ni3 Ni 0.30088(2) 0.40562(2) 0.68398(3) 0.02707(10) Uani 1 1 d . . . . .
Ni4 Ni 0.19703(2) 0.50135(2) 0.71639(3) 0.02605(9) Uani 1 1 d . . . . .
O11 O 0.30925(9) 0.61281(9) 0.83694(13) 0.0279(4) Uani 1 1 d . . . . .
O12 O 0.34949(9) 0.49058(8) 0.63850(13) 0.0254(4) Uani 1 1 d . . . . .
O13 O 0.36303(10) 0.63007(9) 0.64977(14) 0.0312(5) Uani 1 1 d D . . . .
N11 N 0.41437(11) 0.53799(10) 0.79737(16) 0.0256(5) Uani 1 1 d . . . . .
C11 C 0.34375(14) 0.61794(13) 0.9211(2) 0.0282(6) Uani 1 1 d . . . . .
C12 C 0.40540(13) 0.59218(13) 0.9454(2) 0.0274(6) Uani 1 1 d . . . . .
C13 C 0.43752(14) 0.60124(14) 1.0378(2) 0.0332(7) Uani 1 1 d . . . . .
H13 H 0.4788 0.5846 1.0535 0.040 Uiso 1 1 calc R U . . .
C14 C 0.41109(15) 0.63329(15) 1.1060(2) 0.0384(7) Uani 1 1 d . . . . .
H14 H 0.4334 0.6380 1.1682 0.046 Uiso 1 1 calc R U . . .
C15 C 0.35101(16) 0.65878(15) 1.0824(2) 0.0399(8) Uani 1 1 d . . . . .
H15 H 0.3323 0.6814 1.1288 0.048 Uiso 1 1 calc R U . . .
C16 C 0.31873(15) 0.65153(14) 0.9927(2) 0.0342(7) Uani 1 1 d . . . . .
H16 H 0.2780 0.6698 0.9782 0.041 Uiso 1 1 calc R U . . .
C17 C 0.43786(13) 0.55520(13) 0.8822(2) 0.0280(6) Uani 1 1 d . . . . .
H17 H 0.4798 0.5425 0.9048 0.034 Uiso 1 1 calc R U . . .
C18 C 0.44915(13) 0.50504(12) 0.73485(19) 0.0252(6) Uani 1 1 d . . . . .
C19 C 0.41357(13) 0.48521(12) 0.6491(2) 0.0260(6) Uani 1 1 d . . . . .
C110 C 0.44490(14) 0.45854(13) 0.5796(2) 0.0292(6) Uani 1 1 d . . . . .
H110 H 0.4221 0.4465 0.5200 0.035 Uiso 1 1 calc R U . . .
C111 C 0.50927(15) 0.44972(13) 0.5975(2) 0.0327(7) Uani 1 1 d . . . . .
H111 H 0.5299 0.4311 0.5497 0.039 Uiso 1 1 calc R U . . .
C112 C 0.54476(14) 0.46717(14) 0.6831(2) 0.0331(7) Uani 1 1 d . . . . .
C113 C 0.51367(14) 0.49548(13) 0.7509(2) 0.0305(6) Uani 1 1 d . . . . .
H113 H 0.5370 0.5086 0.8095 0.037 Uiso 1 1 calc R U . . .
C114 C 0.61465(15) 0.45707(17) 0.7008(2) 0.0455(9) Uani 1 1 d . . . . .
H11A H 0.6323 0.4780 0.7604 0.068 Uiso 1 1 calc R U . . .
H11B H 0.6335 0.4756 0.6485 0.068 Uiso 1 1 calc R U . . .
H11C H 0.6237 0.4111 0.7052 0.068 Uiso 1 1 calc R U . . .
C115 C 0.42310(16) 0.65907(16) 0.6617(3) 0.0495(9) Uani 1 1 d . . . . .
H11D H 0.4363 0.6687 0.7289 0.074 Uiso 1 1 calc R U . . .
H11E H 0.4212 0.6988 0.6249 0.074 Uiso 1 1 calc R U . . .
H11F H 0.4534 0.6298 0.6395 0.074 Uiso 1 1 calc R U . . .
O21 O 0.31497(9) 0.58589(9) 0.48327(13) 0.0300(4) Uani 1 1 d . . . . .
O22 O 0.22504(9) 0.44412(8) 0.59702(13) 0.0264(4) Uani 1 1 d . . . . .
O23 O 0.31108(10) 0.43639(9) 0.45362(14) 0.0353(5) Uani 1 1 d D . . . .
N21 N 0.20011(11) 0.51457(11) 0.44022(16) 0.0291(5) Uani 1 1 d . . . . .
C21 C 0.28623(15) 0.62473(13) 0.4176(2) 0.0308(7) Uani 1 1 d . . . . .
C22 C 0.22646(15) 0.61265(14) 0.3641(2) 0.0335(7) Uani 1 1 d . . . . .
C23 C 0.20117(17) 0.65773(16) 0.2950(2) 0.0450(8) Uani 1 1 d . . . . .
H23 H 0.1614 0.6495 0.2583 0.054 Uiso 1 1 calc R U . . .
C24 C 0.23242(19) 0.71301(16) 0.2794(3) 0.0514(9) Uani 1 1 d . . . . .
H24 H 0.2141 0.7431 0.2335 0.062 Uiso 1 1 calc R U . . .
C25 C 0.29087(18) 0.72443(15) 0.3313(2) 0.0450(9) Uani 1 1 d . . . . .
H25 H 0.3130 0.7624 0.3205 0.054 Uiso 1 1 calc R U . . .
C26 C 0.31702(16) 0.68145(14) 0.3980(2) 0.0386(8) Uani 1 1 d . . . . .
H26 H 0.3574 0.6902 0.4322 0.046 Uiso 1 1 calc R U . . .
C27 C 0.18744(15) 0.55793(14) 0.3753(2) 0.0341(7) Uani 1 1 d . . . . .
H27 H 0.1497 0.5533 0.3319 0.041 Uiso 1 1 calc R U . . .
C28 C 0.16267(14) 0.45857(13) 0.4450(2) 0.0290(6) Uani 1 1 d . . . . .
C29 C 0.17953(13) 0.42210(13) 0.5284(2) 0.0291(6) Uani 1 1 d . . . . .
C210 C 0.14795(14) 0.36475(14) 0.5363(2) 0.0332(7) Uani 1 1 d . . . . .
H210 H 0.1572 0.3397 0.5922 0.040 Uiso 1 1 calc R U . . .
C211 C 0.10311(15) 0.34389(15) 0.4631(2) 0.0401(8) Uani 1 1 d . . . . .
H211 H 0.0823 0.3044 0.4701 0.048 Uiso 1 1 calc R U . . .
C212 C 0.08731(15) 0.37868(15) 0.3795(2) 0.0378(7) Uani 1 1 d . . . . .
C213 C 0.11812(14) 0.43631(14) 0.3724(2) 0.0343(7) Uani 1 1 d . . . . .
H213 H 0.1084 0.4611 0.3163 0.041 Uiso 1 1 calc R U . . .
C214 C 0.04138(17) 0.35372(17) 0.2978(3) 0.0519(9) Uani 1 1 d . . . . .
H21A H 0.0138 0.3886 0.2711 0.078 Uiso 1 1 calc R U . . .
H21B H 0.0160 0.3196 0.3202 0.078 Uiso 1 1 calc R U . . .
H21C H 0.0644 0.3367 0.2488 0.078 Uiso 1 1 calc R U . . .
C215 C 0.28728(17) 0.41350(17) 0.3612(2) 0.0492(9) Uani 1 1 d . . . . .
H21D H 0.2519 0.3845 0.3650 0.074 Uiso 1 1 calc R U . . .
H21E H 0.3205 0.3904 0.3351 0.074 Uiso 1 1 calc R U . . .
H21F H 0.2730 0.4498 0.3200 0.074 Uiso 1 1 calc R U . . .
O31 O 0.33141(10) 0.35047(9) 0.58801(14) 0.0336(5) Uani 1 1 d . . . . .
O32 O 0.28418(9) 0.47307(8) 0.78319(13) 0.0253(4) Uani 1 1 d . . . . .
O33 O 0.23637(10) 0.34410(9) 0.73561(16) 0.0383(5) Uani 1 1 d D . . . .
N31 N 0.36775(11) 0.37852(10) 0.78618(17) 0.0277(5) Uani 1 1 d . . . . .
C31 C 0.38707(14) 0.32285(13) 0.5985(2) 0.0316(7) Uani 1 1 d . . . . .
C32 C 0.42729(14) 0.31619(13) 0.6870(2) 0.0331(7) Uani 1 1 d . . . . .
C33 C 0.48545(14) 0.28434(13) 0.6888(2) 0.0373(7) Uani 1 1 d . . . . .
H33 H 0.5115 0.2782 0.7480 0.045 Uiso 1 1 calc R U . . .
C34 C 0.50556(16) 0.26205(14) 0.6083(3) 0.0423(8) Uani 1 1 d . . . . .
H34 H 0.5452 0.2416 0.6113 0.051 Uiso 1 1 calc R U . . .
C35 C 0.46697(16) 0.26987(14) 0.5221(3) 0.0419(8) Uani 1 1 d . . . . .
H35 H 0.4807 0.2552 0.4655 0.050 Uiso 1 1 calc R U . . .
C36 C 0.40921(15) 0.29852(13) 0.5173(2) 0.0378(8) Uani 1 1 d . . . . .
H36 H 0.3833 0.3021 0.4575 0.045 Uiso 1 1 calc R U . . .
C37 C 0.41523(14) 0.34234(13) 0.7763(2) 0.0307(7) Uani 1 1 d . . . . .
H37 H 0.4440 0.3323 0.8315 0.037 Uiso 1 1 calc R U . . .
C38 C 0.35553(13) 0.40202(13) 0.8754(2) 0.0281(6) Uani 1 1 d . . . . .
C39 C 0.30892(13) 0.45006(13) 0.8702(2) 0.0270(6) Uani 1 1 d . . . . .
C310 C 0.29143(14) 0.47273(14) 0.9531(2) 0.0312(7) Uani 1 1 d . . . . .
H310 H 0.2602 0.5051 0.9511 0.037 Uiso 1 1 calc R U . . .
C311 C 0.31944(14) 0.44831(14) 1.0401(2) 0.0337(7) Uani 1 1 d . . . . .
H311 H 0.3071 0.4647 1.0967 0.040 Uiso 1 1 calc R U . . .
C312 C 0.36504(14) 0.40051(14) 1.0464(2) 0.0310(7) Uani 1 1 d . . . . .
C313 C 0.38223(14) 0.37825(13) 0.9628(2) 0.0323(7) Uani 1 1 d . . . . .
H313 H 0.4133 0.3457 0.9653 0.039 Uiso 1 1 calc R U . . .
C314 C 0.39221(16) 0.37101(15) 1.1399(2) 0.0412(8) Uani 1 1 d . . . . .
H31A H 0.3831 0.3986 1.1918 0.062 Uiso 1 1 calc R U . . .
H31B H 0.4378 0.3665 1.1429 0.062 Uiso 1 1 calc R U . . .
H31C H 0.3734 0.3288 1.1458 0.062 Uiso 1 1 calc R U . . .
C315 C 0.24583(18) 0.28724(15) 0.7912(3) 0.0536(10) Uani 1 1 d . . . . .
H1A H 0.2056 0.2718 0.8088 0.064 Uiso 0.52 1 calc R U P A 1
H1D H 0.2758 0.2950 0.8498 0.064 Uiso 0.52 1 calc R U P A 1
H1B H 0.2422 0.2976 0.8579 0.064 Uiso 0.48 1 calc R U P B 2
H1C H 0.2888 0.2710 0.7893 0.064 Uiso 0.48 1 calc R U P B 2
C31A C 0.2736(4) 0.2369(4) 0.7250(7) 0.080(3) Uani 0.52 1 d . . P C 1
H31D H 0.3099 0.2565 0.7005 0.096 Uiso 0.52 1 calc R U P C 1
H31E H 0.2892 0.1992 0.7635 0.096 Uiso 0.52 1 calc R U P C 1
C31B C 0.2008(4) 0.2376(3) 0.7577(6) 0.057(2) Uani 0.48 1 d . . P C 2
H31F H 0.1573 0.2543 0.7471 0.069 Uiso 0.48 1 calc R U P C 2
H31G H 0.2035 0.2010 0.8022 0.069 Uiso 0.48 1 calc R U P C 2
C317 C 0.2281(4) 0.2155(3) 0.6447(6) 0.169(4) Uani 1 1 d . . . . .
H31H H 0.2187 0.2560 0.6095 0.203 Uiso 1 1 calc R U . C 1
H31I H 0.2555 0.1915 0.6070 0.203 Uiso 1 1 calc R U . C 1
C318 C 0.1696(4) 0.1817(4) 0.6215(6) 0.145(3) Uani 1 1 d . . . . .
H31J H 0.1714 0.1429 0.6619 0.174 Uiso 1 1 calc R U . . .
H31K H 0.1357 0.2092 0.6388 0.174 Uiso 1 1 calc R U . . .
C319 C 0.1530(6) 0.1626(4) 0.5266(7) 0.242(6) Uani 1 1 d . . . . .
H31L H 0.1771 0.1876 0.4862 0.362 Uiso 1 1 calc R U . . .
H31M H 0.1080 0.1701 0.5068 0.362 Uiso 1 1 calc R U . . .
H31N H 0.1622 0.1170 0.5206 0.362 Uiso 1 1 calc R U . . .
O41 O 0.15112(9) 0.43064(9) 0.76419(14) 0.0326(5) Uani 1 1 d . . . . .
O42 O 0.24370(9) 0.56785(8) 0.64680(13) 0.0253(4) Uani 1 1 d . . . . .
O43 O 0.19478(9) 0.56817(10) 0.82717(15) 0.0323(5) Uani 1 1 d D . . . .
N41 N 0.12211(11) 0.53919(10) 0.63960(16) 0.0274(5) Uani 1 1 d . . . . .
C41 C 0.09241(13) 0.41606(14) 0.7334(2) 0.0311(7) Uani 1 1 d . . . . .
C42 C 0.05079(13) 0.45354(13) 0.6674(2) 0.0287(6) Uani 1 1 d . . . . .
C43 C -0.01039(14) 0.43043(14) 0.6376(2) 0.0354(7) Uani 1 1 d . . . . .
H43 H -0.0380 0.4552 0.5938 0.042 Uiso 1 1 calc R U . . .
C44 C -0.03196(15) 0.37400(15) 0.6689(2) 0.0421(8) Uani 1 1 d . . . . .
H44 H -0.0731 0.3592 0.6459 0.050 Uiso 1 1 calc R U . . .
C45 C 0.00783(16) 0.33879(16) 0.7355(3) 0.0464(9) Uani 1 1 d . . . . .
H45 H -0.0068 0.3002 0.7598 0.056 Uiso 1 1 calc R U . . .
C46 C 0.06783(15) 0.35900(15) 0.7663(3) 0.0441(8) Uani 1 1 d . . . . .
H46 H 0.0939 0.3337 0.8115 0.053 Uiso 1 1 calc R U . . .
C47 C 0.06714(14) 0.51328(13) 0.6269(2) 0.0304(6) Uani 1 1 d . . . . .
H47 H 0.0347 0.5355 0.5875 0.036 Uiso 1 1 calc R U . . .
C48 C 0.13668(14) 0.59983(13) 0.6042(2) 0.0273(6) Uani 1 1 d . . . . .
C49 C 0.20139(13) 0.61443(12) 0.61374(19) 0.0248(6) Uani 1 1 d . . . . .
C410 C 0.21913(14) 0.67445(13) 0.5868(2) 0.0285(6) Uani 1 1 d . . . . .
H410 H 0.2624 0.6855 0.5939 0.034 Uiso 1 1 calc R U . . .
C411 C 0.17423(15) 0.71859(13) 0.5496(2) 0.0330(7) Uani 1 1 d . . . . .
H411 H 0.1874 0.7593 0.5304 0.040 Uiso 1 1 calc R U . . .
C412 C 0.11049(15) 0.70511(14) 0.5394(2) 0.0354(7) Uani 1 1 d . . . . .
C413 C 0.09256(14) 0.64557(13) 0.5670(2) 0.0323(7) Uani 1 1 d . . . . .
H413 H 0.0491 0.6354 0.5606 0.039 Uiso 1 1 calc R U . . .
C414 C 0.06213(17) 0.75449(16) 0.4996(3) 0.0539(10) Uani 1 1 d . . . . .
H41A H 0.0251 0.7328 0.4656 0.081 Uiso 1 1 calc R U . . .
H41B H 0.0802 0.7827 0.4558 0.081 Uiso 1 1 calc R U . . .
H41C H 0.0498 0.7799 0.5516 0.081 Uiso 1 1 calc R U . . .
C415 C 0.14473(14) 0.61028(15) 0.8451(2) 0.0405(8) Uani 1 1 d D . . . .
H41D H 0.1268 0.6321 0.7856 0.049 Uiso 1 1 calc R U . . .
H41E H 0.1615 0.6434 0.8918 0.049 Uiso 1 1 calc R U . . .
C416 C 0.09525(19) 0.5733(2) 0.8820(3) 0.0678(12) Uani 1 1 d D . . . .
H41F H 0.0766 0.5430 0.8322 0.081 Uiso 1 1 calc R U . . .
H41G H 0.0617 0.6032 0.8943 0.081 Uiso 1 1 calc R U . . .
C417 C 0.1165(3) 0.5363(4) 0.9706(4) 0.142(3) Uani 1 1 d . . . . .
H17A H 0.0776 0.5188 0.9902 0.170 Uiso 0.51 1 calc R U P D 1
H17B H 0.1397 0.4990 0.9503 0.170 Uiso 0.51 1 calc R U P D 1
H17C H 0.1501 0.5603 1.0107 0.170 Uiso 0.49 1 calc R U P E 2
H17D H 0.1342 0.4947 0.9539 0.170 Uiso 0.49 1 calc R U P E 2
C41A C 0.1506(5) 0.5569(4) 1.0497(6) 0.075(3) Uani 0.51 1 d . . P F 1
H41H H 0.1275 0.5928 1.0741 0.090 Uiso 0.51 1 calc R U P F 1
H41I H 0.1900 0.5749 1.0327 0.090 Uiso 0.51 1 calc R U P F 1
C41B C 0.1680(5) 0.5106(5) 1.1296(6) 0.089(3) Uani 0.51 1 d . . P F 1
H41J H 0.1309 0.5008 1.1593 0.134 Uiso 0.51 1 calc R U P F 1
H41K H 0.2006 0.5295 1.1767 0.134 Uiso 0.51 1 calc R U P F 1
H41L H 0.1840 0.4710 1.1049 0.134 Uiso 0.51 1 calc R U P F 1
C41C C 0.0634(7) 0.5245(8) 1.0253(9) 0.146(6) Uani 0.49 1 d . . P F 2
H41M H 0.0350 0.5619 1.0148 0.175 Uiso 0.49 1 calc R U P F 2
H41N H 0.0397 0.4872 0.9958 0.175 Uiso 0.49 1 calc R U P F 2
C41D C 0.0740(7) 0.5137(8) 1.1192(9) 0.154(7) Uani 0.49 1 d . . P F 2
H41O H 0.1169 0.4976 1.1371 0.231 Uiso 0.49 1 calc R U P F 2
H41P H 0.0440 0.4818 1.1358 0.231 Uiso 0.49 1 calc R U P F 2
H41Q H 0.0689 0.5537 1.1531 0.231 Uiso 0.49 1 calc R U P F 2
H13O H 0.351(3) 0.620(3) 0.5929(16) 0.184 Uiso 1 1 d D U . . .
H23O H 0.315(3) 0.4037(19) 0.488(4) 0.184 Uiso 1 1 d D U . . .
H33O H 0.208(2) 0.367(3) 0.752(5) 0.184 Uiso 1 1 d D U . . .
H43O H 0.2288(16) 0.588(3) 0.843(5) 0.184 Uiso 1 1 d D 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 O11 1.9603(18) . ?
Ni1 N11 1.970(2) . ?
Ni1 O12 2.0518(17) . ?
Ni1 O42 2.0683(19) . ?
Ni1 O13 2.0987(19) . ?
Ni1 O32 2.2070(18) . ?
Ni2 N21 1.959(2) . ?
Ni2 O21 1.9600(18) . ?
Ni2 O12 2.0461(19) . ?
Ni2 O22 2.0681(18) . ?
Ni2 O23 2.124(2) . ?
Ni2 O42 2.2069(18) . ?
Ni3 N31 1.974(2) . ?
Ni3 O31 1.9741(19) . ?
Ni3 O22 2.0617(19) . ?
Ni3 O32 2.0654(18) . ?
Ni3 O33 2.103(2) . ?
Ni3 O12 2.2059(18) . ?
Ni4 O41 1.9549(19) . ?
Ni4 N41 1.975(2) . ?
Ni4 O42 2.0537(18) . ?
Ni4 O32 2.0607(19) . ?
Ni4 O43 2.114(2) . ?
Ni4 O22 2.2344(18) . ?
O11 C11 1.319(3) . ?
O12 C19 1.370(3) . ?
O13 C115 1.415(4) . ?
O13 H13O 0.840(10) . ?
N11 C17 1.291(4) . ?
N11 C18 1.424(3) . ?
C11 C16 1.409(4) . ?
C11 C12 1.426(4) . ?
C12 C13 1.408(4) . ?
C12 C17 1.443(4) . ?
C13 C14 1.371(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C113 1.388(4) . ?
C18 C19 1.405(4) . ?
C19 C110 1.395(4) . ?
C110 C111 1.384(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.390(4) . ?
C111 H111 0.9500 . ?
C112 C113 1.387(4) . ?
C112 C114 1.503(4) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
O21 C21 1.321(3) . ?
O22 C29 1.358(3) . ?
O23 C215 1.424(4) . ?
O23 H23O 0.838(10) . ?
N21 C27 1.295(4) . ?
N21 C28 1.428(3) . ?
C21 C26 1.406(4) . ?
C21 C22 1.418(4) . ?
C22 C23 1.413(4) . ?
C22 C27 1.441(4) . ?
C23 C24 1.371(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.367(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C213 1.384(4) . ?
C28 C29 1.414(4) . ?
C29 C210 1.390(4) . ?
C210 C211 1.383(4) . ?
C210 H210 0.9500 . ?
C211 C212 1.395(5) . ?
C211 H211 0.9500 . ?
C212 C213 1.385(4) . ?
C212 C214 1.505(4) . ?
C213 H213 0.9500 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C215 H21F 0.9800 . ?
O31 C31 1.318(3) . ?
O32 C39 1.363(3) . ?
O33 C315 1.425(4) . ?
O33 H33O 0.841(10) . ?
N31 C37 1.295(3) . ?
N31 C38 1.424(3) . ?
C31 C36 1.411(4) . ?
C31 C32 1.427(4) . ?
C32 C33 1.415(4) . ?
C32 C37 1.444(4) . ?
C33 C34 1.367(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C313 1.385(4) . ?
C38 C39 1.413(4) . ?
C39 C310 1.378(4) . ?
C310 C311 1.393(4) . ?
C310 H310 0.9500 . ?
C311 C312 1.394(4) . ?
C311 H311 0.9500 . ?
C312 C313 1.380(4) . ?
C312 C314 1.507(4) . ?
C313 H313 0.9500 . ?
C314 H31A 0.9800 . ?
C314 H31B 0.9800 . ?
C314 H31C 0.9800 . ?
C315 C31B 1.451(9) . ?
C315 C31A 1.588(9) . ?
C315 H1A 0.9900 . ?
C315 H1D 0.9900 . ?
C315 H1B 0.9900 . ?
C315 H1C 0.9900 . ?
C31A C317 1.462(11) . ?
C31A H31D 0.9900 . ?
C31A H31E 0.9900 . ?
C31B C317 1.853(12) . ?
C31B H31F 0.9900 . ?
C31B H31G 0.9900 . ?
C317 C318 1.439(9) . ?
C317 H31H 0.9900 . ?
C317 H31I 0.9900 . ?
C318 C319 1.405(10) . ?
C318 H31J 0.9900 . ?
C318 H31K 0.9900 . ?
C319 H31L 0.9800 . ?
C319 H31M 0.9800 . ?
C319 H31N 0.9800 . ?
O41 C41 1.311(3) . ?
O42 C49 1.368(3) . ?
O43 C415 1.442(3) . ?
O43 H43O 0.838(10) . ?
N41 C47 1.289(4) . ?
N41 C48 1.415(3) . ?
C41 C46 1.412(4) . ?
C41 C42 1.432(4) . ?
C42 C43 1.408(4) . ?
C42 C47 1.440(4) . ?
C43 C44 1.366(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.368(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C413 1.396(4) . ?
C48 C49 1.413(4) . ?
C49 C410 1.381(4) . ?
C410 C411 1.384(4) . ?
C410 H410 0.9500 . ?
C411 C412 1.387(4) . ?
C411 H411 0.9500 . ?
C412 C413 1.377(4) . ?
C412 C414 1.515(4) . ?
C413 H413 0.9500 . ?
C414 H41A 0.9800 . ?
C414 H41B 0.9800 . ?
C414 H41C 0.9800 . ?
C415 C416 1.475(5) . ?
C415 H41D 0.9900 . ?
C415 H41E 0.9900 . ?
C416 C417 1.494(7) . ?
C416 H41F 0.9900 . ?
C416 H41G 0.9900 . ?
C417 C41A 1.324(10) . ?
C417 C41C 1.496(11) . ?
C417 H17A 0.9900 . ?
C417 H17B 0.9900 . ?
C417 H17C 0.9900 . ?
C417 H17D 0.9900 . ?
C41A C41B 1.500(12) . ?
C41A H41H 0.9900 . ?
C41A H41I 0.9900 . ?
C41B H41J 0.9800 . ?
C41B H41K 0.9800 . ?
C41B H41L 0.9800 . ?
C41C C41D 1.343(15) . ?
C41C H41M 0.9900 . ?
C41C H41N 0.9900 . ?
C41D H41O 0.9800 . ?
C41D H41P 0.9800 . ?
C41D H41Q 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Ni1 N11 93.96(9) . . ?
O11 Ni1 O12 171.05(7) . . ?
N11 Ni1 O12 83.15(8) . . ?
O11 Ni1 O42 96.88(8) . . ?
N11 Ni1 O42 169.07(8) . . ?
O12 Ni1 O42 85.92(7) . . ?
O11 Ni1 O13 98.81(8) . . ?
N11 Ni1 O13 92.61(9) . . ?
O12 Ni1 O13 89.81(7) . . ?
O42 Ni1 O13 87.18(8) . . ?
O11 Ni1 O32 93.71(7) . . ?
N11 Ni1 O32 95.36(8) . . ?
O12 Ni1 O32 78.18(7) . . ?
O42 Ni1 O32 82.51(7) . . ?
O13 Ni1 O32 164.65(7) . . ?
N21 Ni2 O21 94.35(9) . . ?
N21 Ni2 O12 169.13(8) . . ?
O21 Ni2 O12 96.44(8) . . ?
N21 Ni2 O22 82.79(9) . . ?
O21 Ni2 O22 168.92(8) . . ?
O12 Ni2 O22 86.85(7) . . ?
N21 Ni2 O23 89.49(9) . . ?
O21 Ni2 O23 100.90(8) . . ?
O12 Ni2 O23 87.18(8) . . ?
O22 Ni2 O23 89.81(7) . . ?
N21 Ni2 O42 98.46(8) . . ?
O21 Ni2 O42 91.84(7) . . ?
O12 Ni2 O42 82.53(7) . . ?
O22 Ni2 O42 78.06(7) . . ?
O23 Ni2 O42 164.46(7) . . ?
N31 Ni3 O31 93.63(9) . . ?
N31 Ni3 O22 169.13(8) . . ?
O31 Ni3 O22 97.23(8) . . ?
N31 Ni3 O32 82.62(8) . . ?
O31 Ni3 O32 169.20(8) . . ?
O22 Ni3 O32 86.75(7) . . ?
N31 Ni3 O33 90.78(9) . . ?
O31 Ni3 O33 101.01(8) . . ?
O22 Ni3 O33 86.78(8) . . ?
O32 Ni3 O33 89.21(8) . . ?
N31 Ni3 O12 97.00(8) . . ?
O31 Ni3 O12 92.55(7) . . ?
O22 Ni3 O12 82.94(7) . . ?
O32 Ni3 O12 77.92(7) . . ?
O33 Ni3 O12 163.92(7) . . ?
O41 Ni4 N41 94.72(9) . . ?
O41 Ni4 O42 171.12(8) . . ?
N41 Ni4 O42 83.06(8) . . ?
O41 Ni4 O32 95.44(8) . . ?
N41 Ni4 O32 169.62(8) . . ?
O42 Ni4 O32 86.58(7) . . ?
O41 Ni4 O43 99.77(8) . . ?
N41 Ni4 O43 92.47(9) . . ?
O42 Ni4 O43 88.94(7) . . ?
O32 Ni4 O43 87.92(8) . . ?
O41 Ni4 O22 93.94(8) . . ?
N41 Ni4 O22 94.70(8) . . ?
O42 Ni4 O22 77.72(7) . . ?
O32 Ni4 O22 82.48(7) . . ?
O43 Ni4 O22 163.95(7) . . ?
C11 O11 Ni1 125.23(17) . . ?
C19 O12 Ni2 138.51(17) . . ?
C19 O12 Ni1 106.92(16) . . ?
Ni2 O12 Ni1 97.14(8) . . ?
C19 O12 Ni3 114.54(15) . . ?
Ni2 O12 Ni3 91.95(7) . . ?
Ni1 O12 Ni3 102.13(7) . . ?
C115 O13 Ni1 128.4(2) . . ?
C115 O13 H13O 112(5) . . ?
Ni1 O13 H13O 107(5) . . ?
C17 N11 C18 123.5(2) . . ?
C17 N11 Ni1 125.65(19) . . ?
C18 N11 Ni1 110.70(17) . . ?
O11 C11 C16 118.4(3) . . ?
O11 C11 C12 124.6(2) . . ?
C16 C11 C12 117.0(3) . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 C17 116.1(3) . . ?
C11 C12 C17 124.7(3) . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 122.4(3) . . ?
C15 C16 H16 118.8 . . ?
C11 C16 H16 118.8 . . ?
N11 C17 C12 125.1(3) . . ?
N11 C17 H17 117.4 . . ?
C12 C17 H17 117.4 . . ?
C113 C18 C19 120.3(2) . . ?
C113 C18 N11 124.9(3) . . ?
C19 C18 N11 114.7(2) . . ?
O12 C19 C110 122.6(3) . . ?
O12 C19 C18 118.8(2) . . ?
C110 C19 C18 118.5(3) . . ?
C111 C110 C19 119.9(3) . . ?
C111 C110 H110 120.1 . . ?
C19 C110 H110 120.1 . . ?
C110 C111 C112 122.2(3) . . ?
C110 C111 H111 118.9 . . ?
C112 C111 H111 118.9 . . ?
C113 C112 C111 117.7(3) . . ?
C113 C112 C114 121.1(3) . . ?
C111 C112 C114 121.2(3) . . ?
C112 C113 C18 121.4(3) . . ?
C112 C113 H113 119.3 . . ?
C18 C113 H113 119.3 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O13 C115 H11D 109.5 . . ?
O13 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
O13 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C21 O21 Ni2 124.92(19) . . ?
C29 O22 Ni3 136.35(16) . . ?
C29 O22 Ni2 106.79(16) . . ?
Ni3 O22 Ni2 95.59(8) . . ?
C29 O22 Ni4 118.86(16) . . ?
Ni3 O22 Ni4 91.68(7) . . ?
Ni2 O22 Ni4 101.32(7) . . ?
C215 O23 Ni2 129.4(2) . . ?
C215 O23 H23O 105(5) . . ?
Ni2 O23 H23O 107(5) . . ?
C27 N21 C28 123.1(3) . . ?
C27 N21 Ni2 125.6(2) . . ?
C28 N21 Ni2 110.89(18) . . ?
O21 C21 C26 118.3(3) . . ?
O21 C21 C22 124.4(3) . . ?
C26 C21 C22 117.4(3) . . ?
C23 C22 C21 118.8(3) . . ?
C23 C22 C27 115.8(3) . . ?
C21 C22 C27 125.4(3) . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 122.3(3) . . ?
C25 C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
N21 C27 C22 124.7(3) . . ?
N21 C27 H27 117.7 . . ?
C22 C27 H27 117.7 . . ?
C213 C28 C29 120.8(3) . . ?
C213 C28 N21 124.9(3) . . ?
C29 C28 N21 113.9(3) . . ?
O22 C29 C210 122.9(3) . . ?
O22 C29 C28 119.4(2) . . ?
C210 C29 C28 117.7(3) . . ?
C211 C210 C29 120.4(3) . . ?
C211 C210 H210 119.8 . . ?
C29 C210 H210 119.8 . . ?
C210 C211 C212 122.4(3) . . ?
C210 C211 H211 118.8 . . ?
C212 C211 H211 118.8 . . ?
C213 C212 C211 117.1(3) . . ?
C213 C212 C214 120.7(3) . . ?
C211 C212 C214 122.0(3) . . ?
C28 C213 C212 121.6(3) . . ?
C28 C213 H213 119.2 . . ?
C212 C213 H213 119.2 . . ?
C212 C214 H21A 109.5 . . ?
C212 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C212 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
O23 C215 H21D 109.5 . . ?
O23 C215 H21E 109.5 . . ?
H21D C215 H21E 109.5 . . ?
O23 C215 H21F 109.5 . . ?
H21D C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
C31 O31 Ni3 124.51(19) . . ?
C39 O32 Ni4 136.73(16) . . ?
C39 O32 Ni3 107.37(15) . . ?
Ni4 O32 Ni3 96.75(8) . . ?
C39 O32 Ni1 116.70(16) . . ?
Ni4 O32 Ni1 91.85(7) . . ?
Ni3 O32 Ni1 101.66(7) . . ?
C315 O33 Ni3 131.0(2) . . ?
C315 O33 H33O 112(5) . . ?
Ni3 O33 H33O 107(5) . . ?
C37 N31 C38 123.4(3) . . ?
C37 N31 Ni3 126.0(2) . . ?
C38 N31 Ni3 110.48(17) . . ?
O31 C31 C36 118.4(3) . . ?
O31 C31 C32 124.4(3) . . ?
C36 C31 C32 117.2(3) . . ?
C33 C32 C31 118.7(3) . . ?
C33 C32 C37 115.9(3) . . ?
C31 C32 C37 125.3(3) . . ?
C34 C33 C32 122.3(3) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 118.8(3) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 122.0(3) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
N31 C37 C32 124.3(3) . . ?
N31 C37 H37 117.8 . . ?
C32 C37 H37 117.8 . . ?
C313 C38 C39 119.9(3) . . ?
C313 C38 N31 125.0(2) . . ?
C39 C38 N31 114.9(3) . . ?
O32 C39 C310 122.7(2) . . ?
O32 C39 C38 118.5(2) . . ?
C310 C39 C38 118.7(3) . . ?
C39 C310 C311 120.1(3) . . ?
C39 C310 H310 120.0 . . ?
C311 C310 H310 120.0 . . ?
C310 C311 C312 121.8(3) . . ?
C310 C311 H311 119.1 . . ?
C312 C311 H311 119.1 . . ?
C313 C312 C311 117.5(3) . . ?
C313 C312 C314 120.5(3) . . ?
C311 C312 C314 121.8(3) . . ?
C312 C313 C38 121.9(3) . . ?
C312 C313 H313 119.1 . . ?
C38 C313 H313 119.1 . . ?
C312 C314 H31A 109.5 . . ?
C312 C314 H31B 109.5 . . ?
H31A C314 H31B 109.5 . . ?
C312 C314 H31C 109.5 . . ?
H31A C314 H31C 109.5 . . ?
H31B C314 H31C 109.5 . . ?
O33 C315 C31B 112.3(4) . . ?
O33 C315 C31A 104.9(4) . . ?
O33 C315 H1A 110.8 . . ?
C31A C315 H1A 110.8 . . ?
O33 C315 H1D 110.8 . . ?
C31A C315 H1D 110.8 . . ?
H1A C315 H1D 108.9 . . ?
O33 C315 H1B 109.1 . . ?
C31B C315 H1B 109.1 . . ?
O33 C315 H1C 109.1 . . ?
C31B C315 H1C 109.1 . . ?
H1B C315 H1C 107.9 . . ?
C317 C31A C315 113.6(6) . . ?
C317 C31A H31D 108.8 . . ?
C315 C31A H31D 108.8 . . ?
C317 C31A H31E 108.8 . . ?
C315 C31A H31E 108.8 . . ?
H31D C31A H31E 107.7 . . ?
C315 C31B C317 100.5(5) . . ?
C315 C31B H31F 111.7 . . ?
C317 C31B H31F 111.7 . . ?
C315 C31B H31G 111.7 . . ?
C317 C31B H31G 111.7 . . ?
H31F C31B H31G 109.4 . . ?
C318 C317 C31A 142.4(9) . . ?
C318 C317 C31B 86.7(7) . . ?
C318 C317 H31H 101.4 . . ?
C31A C317 H31H 101.4 . . ?
C318 C317 H31I 101.4 . . ?
C31A C317 H31I 101.4 . . ?
H31H C317 H31I 104.6 . . ?
C319 C318 C317 116.8(8) . . ?
C319 C318 H31J 108.1 . . ?
C317 C318 H31J 108.1 . . ?
C319 C318 H31K 108.1 . . ?
C317 C318 H31K 108.1 . . ?
H31J C318 H31K 107.3 . . ?
C318 C319 H31L 109.5 . . ?
C318 C319 H31M 109.5 . . ?
H31L C319 H31M 109.5 . . ?
C318 C319 H31N 109.5 . . ?
H31L C319 H31N 109.5 . . ?
H31M C319 H31N 109.5 . . ?
C41 O41 Ni4 124.80(18) . . ?
C49 O42 Ni4 107.41(15) . . ?
C49 O42 Ni1 139.40(17) . . ?
Ni4 O42 Ni1 96.19(8) . . ?
C49 O42 Ni2 113.68(15) . . ?
Ni4 O42 Ni2 102.72(7) . . ?
Ni1 O42 Ni2 91.83(7) . . ?
C415 O43 Ni4 129.42(19) . . ?
C415 O43 H43O 108(5) . . ?
Ni4 O43 H43O 114(5) . . ?
C47 N41 C48 124.9(3) . . ?
C47 N41 Ni4 124.5(2) . . ?
C48 N41 Ni4 110.47(18) . . ?
O41 C41 C46 118.3(3) . . ?
O41 C41 C42 124.8(3) . . ?
C46 C41 C42 116.8(3) . . ?
C43 C42 C41 118.5(3) . . ?
C43 C42 C47 116.7(3) . . ?
C41 C42 C47 124.8(3) . . ?
C44 C43 C42 123.1(3) . . ?
C44 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
C43 C44 C45 118.3(3) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C46 C45 C44 120.9(3) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C41 122.4(3) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
N41 C47 C42 125.5(3) . . ?
N41 C47 H47 117.2 . . ?
C42 C47 H47 117.2 . . ?
C413 C48 C49 119.6(3) . . ?
C413 C48 N41 125.0(3) . . ?
C49 C48 N41 115.2(2) . . ?
O42 C49 C410 123.0(3) . . ?
O42 C49 C48 118.4(2) . . ?
C410 C49 C48 118.6(2) . . ?
C49 C410 C411 120.4(3) . . ?
C49 C410 H410 119.8 . . ?
C411 C410 H410 119.8 . . ?
C410 C411 C412 121.9(3) . . ?
C410 C411 H411 119.0 . . ?
C412 C411 H411 119.0 . . ?
C413 C412 C411 117.9(3) . . ?
C413 C412 C414 121.1(3) . . ?
C411 C412 C414 121.0(3) . . ?
C412 C413 C48 121.6(3) . . ?
C412 C413 H413 119.2 . . ?
C48 C413 H413 119.2 . . ?
C412 C414 H41A 109.5 . . ?
C412 C414 H41B 109.5 . . ?
H41A C414 H41B 109.5 . . ?
C412 C414 H41C 109.5 . . ?
H41A C414 H41C 109.5 . . ?
H41B C414 H41C 109.5 . . ?
O43 C415 C416 110.0(3) . . ?
O43 C415 H41D 109.7 . . ?
C416 C415 H41D 109.7 . . ?
O43 C415 H41E 109.7 . . ?
C416 C415 H41E 109.7 . . ?
H41D C415 H41E 108.2 . . ?
C415 C416 C417 115.2(4) . . ?
C415 C416 H41F 108.5 . . ?
C417 C416 H41F 108.5 . . ?
C415 C416 H41G 108.5 . . ?
C417 C416 H41G 108.5 . . ?
H41F C416 H41G 107.5 . . ?
C41A C417 C416 127.8(8) . . ?
C416 C417 C41C 111.4(8) . . ?
C41A C417 H17A 105.3 . . ?
C416 C417 H17A 105.3 . . ?
C41A C417 H17B 105.3 . . ?
C416 C417 H17B 105.3 . . ?
H17A C417 H17B 106.0 . . ?
C416 C417 H17C 109.4 . . ?
C41C C417 H17C 109.4 . . ?
C416 C417 H17D 109.4 . . ?
C41C C417 H17D 109.4 . . ?
H17C C417 H17D 108.0 . . ?
C417 C41A C41B 118.8(9) . . ?
C417 C41A H41H 107.6 . . ?
C41B C41A H41H 107.6 . . ?
C417 C41A H41I 107.6 . . ?
C41B C41A H41I 107.6 . . ?
H41H C41A H41I 107.1 . . ?
C41A C41B H41J 109.5 . . ?
C41A C41B H41K 109.5 . . ?
H41J C41B H41K 109.5 . . ?
C41A C41B H41L 109.5 . . ?
H41J C41B H41L 109.5 . . ?
H41K C41B H41L 109.5 . . ?
C41D C41C C417 121.1(13) . . ?
C41D C41C H41M 107.1 . . ?
C417 C41C H41M 107.1 . . ?
C41D C41C H41N 107.1 . . ?
C417 C41C H41N 107.1 . . ?
H41M C41C H41N 106.8 . . ?
C41C C41D H41O 109.5 . . ?
C41C C41D H41P 109.5 . . ?
H41O C41D H41P 109.5 . . ?
C41C C41D H41Q 109.5 . . ?
H41O C41D H41Q 109.5 . . ?
H41P C41D H41Q 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O11 C11 C16 -171.13(19) . . . . ?
Ni1 O11 C11 C12 9.4(4) . . . . ?
O11 C11 C12 C13 179.7(3) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
O11 C11 C12 C17 -2.1(4) . . . . ?
C16 C11 C12 C17 178.4(3) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C17 C12 C13 C14 -177.4(3) . . . . ?
C12 C13 C14 C15 -1.3(5) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
O11 C11 C16 C15 179.4(3) . . . . ?
C12 C11 C16 C15 -1.0(4) . . . . ?
C18 N11 C17 C12 175.8(2) . . . . ?
Ni1 N11 C17 C12 0.9(4) . . . . ?
C13 C12 C17 N11 174.8(3) . . . . ?
C11 C12 C17 N11 -3.6(4) . . . . ?
C17 N11 C18 C113 -9.8(4) . . . . ?
Ni1 N11 C18 C113 165.8(2) . . . . ?
C17 N11 C18 C19 174.2(2) . . . . ?
Ni1 N11 C18 C19 -10.2(3) . . . . ?
Ni2 O12 C19 C110 -37.6(4) . . . . ?
Ni1 O12 C19 C110 -160.3(2) . . . . ?
Ni3 O12 C19 C110 87.3(3) . . . . ?
Ni2 O12 C19 C18 144.9(2) . . . . ?
Ni1 O12 C19 C18 22.2(3) . . . . ?
Ni3 O12 C19 C18 -90.2(2) . . . . ?
C113 C18 C19 O12 174.8(2) . . . . ?
N11 C18 C19 O12 -9.0(3) . . . . ?
C113 C18 C19 C110 -2.8(4) . . . . ?
N11 C18 C19 C110 173.4(2) . . . . ?
O12 C19 C110 C111 -174.8(2) . . . . ?
C18 C19 C110 C111 2.7(4) . . . . ?
C19 C110 C111 C112 -0.6(4) . . . . ?
C110 C111 C112 C113 -1.4(4) . . . . ?
C110 C111 C112 C114 180.0(3) . . . . ?
C111 C112 C113 C18 1.2(4) . . . . ?
C114 C112 C113 C18 179.9(3) . . . . ?
C19 C18 C113 C112 0.8(4) . . . . ?
N11 C18 C113 C112 -175.0(3) . . . . ?
Ni2 O21 C21 C26 171.51(19) . . . . ?
Ni2 O21 C21 C22 -9.6(4) . . . . ?
O21 C21 C22 C23 -179.2(3) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
O21 C21 C22 C27 2.3(5) . . . . ?
C26 C21 C22 C27 -178.8(3) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C27 C22 C23 C24 177.7(3) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 C21 -0.6(5) . . . . ?
O21 C21 C26 C25 180.0(3) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
C28 N21 C27 C22 -175.4(3) . . . . ?
Ni2 N21 C27 C22 -3.3(4) . . . . ?
C23 C22 C27 N21 -173.8(3) . . . . ?
C21 C22 C27 N21 4.8(5) . . . . ?
C27 N21 C28 C213 15.1(4) . . . . ?
Ni2 N21 C28 C213 -157.9(2) . . . . ?
C27 N21 C28 C29 -171.6(3) . . . . ?
Ni2 N21 C28 C29 15.3(3) . . . . ?
Ni3 O22 C29 C210 42.9(4) . . . . ?
Ni2 O22 C29 C210 160.5(2) . . . . ?
Ni4 O22 C29 C210 -85.9(3) . . . . ?
Ni3 O22 C29 C28 -137.4(2) . . . . ?
Ni2 O22 C29 C28 -19.8(3) . . . . ?
Ni4 O22 C29 C28 93.8(3) . . . . ?
C213 C28 C29 O22 177.6(2) . . . . ?
N21 C28 C29 O22 4.1(4) . . . . ?
C213 C28 C29 C210 -2.7(4) . . . . ?
N21 C28 C29 C210 -176.2(2) . . . . ?
O22 C29 C210 C211 -178.4(3) . . . . ?
C28 C29 C210 C211 1.9(4) . . . . ?
C29 C210 C211 C212 -0.2(5) . . . . ?
C210 C211 C212 C213 -0.7(5) . . . . ?
C210 C211 C212 C214 176.1(3) . . . . ?
C29 C28 C213 C212 1.7(4) . . . . ?
N21 C28 C213 C212 174.5(3) . . . . ?
C211 C212 C213 C28 0.0(4) . . . . ?
C214 C212 C213 C28 -176.9(3) . . . . ?
Ni3 O31 C31 C36 -164.16(19) . . . . ?
Ni3 O31 C31 C32 15.2(4) . . . . ?
O31 C31 C32 C33 178.8(3) . . . . ?
C36 C31 C32 C33 -1.8(4) . . . . ?
O31 C31 C32 C37 -4.6(5) . . . . ?
C36 C31 C32 C37 174.9(3) . . . . ?
C31 C32 C33 C34 2.7(4) . . . . ?
C37 C32 C33 C34 -174.3(3) . . . . ?
C32 C33 C34 C35 -1.3(5) . . . . ?
C33 C34 C35 C36 -1.0(5) . . . . ?
C34 C35 C36 C31 1.8(5) . . . . ?
O31 C31 C36 C35 179.1(3) . . . . ?
C32 C31 C36 C35 -0.3(4) . . . . ?
C38 N31 C37 C32 177.8(3) . . . . ?
Ni3 N31 C37 C32 0.7(4) . . . . ?
C33 C32 C37 N31 172.5(3) . . . . ?
C31 C32 C37 N31 -4.2(5) . . . . ?
C37 N31 C38 C313 -16.2(4) . . . . ?
Ni3 N31 C38 C313 161.3(2) . . . . ?
C37 N31 C38 C39 168.6(3) . . . . ?
Ni3 N31 C38 C39 -14.0(3) . . . . ?
Ni4 O32 C39 C310 -40.1(4) . . . . ?
Ni3 O32 C39 C310 -160.9(2) . . . . ?
Ni1 O32 C39 C310 85.9(3) . . . . ?
Ni4 O32 C39 C38 141.5(2) . . . . ?
Ni3 O32 C39 C38 20.6(3) . . . . ?
Ni1 O32 C39 C38 -92.6(3) . . . . ?
C313 C38 C39 O32 179.1(3) . . . . ?
N31 C38 C39 O32 -5.4(4) . . . . ?
C313 C38 C39 C310 0.6(4) . . . . ?
N31 C38 C39 C310 176.1(2) . . . . ?
O32 C39 C310 C311 -178.5(3) . . . . ?
C38 C39 C310 C311 -0.1(4) . . . . ?
C39 C310 C311 C312 -0.5(5) . . . . ?
C310 C311 C312 C313 0.6(4) . . . . ?
C310 C311 C312 C314 -175.9(3) . . . . ?
C311 C312 C313 C38 -0.1(4) . . . . ?
C314 C312 C313 C38 176.4(3) . . . . ?
C39 C38 C313 C312 -0.5(4) . . . . ?
N31 C38 C313 C312 -175.6(3) . . . . ?
Ni3 O33 C315 C31B -137.6(4) . . . . ?
Ni3 O33 C315 C31A -65.9(5) . . . . ?
O33 C315 C31A C317 -69.8(7) . . . . ?
O33 C315 C31B C317 70.3(5) . . . . ?
C315 C31A C317 C318 -63.4(12) . . . . ?
C315 C31B C317 C318 -166.8(6) . . . . ?
C31A C317 C318 C319 -166.6(9) . . . . ?
C31B C317 C318 C319 166.0(8) . . . . ?
Ni4 O41 C41 C46 172.3(2) . . . . ?
Ni4 O41 C41 C42 -7.1(4) . . . . ?
O41 C41 C42 C43 177.4(3) . . . . ?
C46 C41 C42 C43 -2.0(4) . . . . ?
O41 C41 C42 C47 -1.3(5) . . . . ?
C46 C41 C42 C47 179.3(3) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C47 C42 C43 C44 178.9(3) . . . . ?
C42 C43 C44 C45 2.0(5) . . . . ?
C43 C44 C45 C46 -2.3(5) . . . . ?
C44 C45 C46 C41 0.4(5) . . . . ?
O41 C41 C46 C45 -177.6(3) . . . . ?
C42 C41 C46 C45 1.8(5) . . . . ?
C48 N41 C47 C42 -175.8(3) . . . . ?
Ni4 N41 C47 C42 1.2(4) . . . . ?
C43 C42 C47 N41 -174.1(3) . . . . ?
C41 C42 C47 N41 4.6(5) . . . . ?
C47 N41 C48 C413 13.3(4) . . . . ?
Ni4 N41 C48 C413 -164.1(2) . . . . ?
C47 N41 C48 C49 -170.4(3) . . . . ?
Ni4 N41 C48 C49 12.2(3) . . . . ?
Ni4 O42 C49 C410 161.8(2) . . . . ?
Ni1 O42 C49 C410 39.1(4) . . . . ?
Ni2 O42 C49 C410 -85.3(3) . . . . ?
Ni4 O42 C49 C48 -20.1(3) . . . . ?
Ni1 O42 C49 C48 -142.7(2) . . . . ?
Ni2 O42 C49 C48 92.8(2) . . . . ?
C413 C48 C49 O42 -177.4(2) . . . . ?
N41 C48 C49 O42 6.1(4) . . . . ?
C413 C48 C49 C410 0.9(4) . . . . ?
N41 C48 C49 C410 -175.6(2) . . . . ?
O42 C49 C410 C411 176.9(2) . . . . ?
C48 C49 C410 C411 -1.3(4) . . . . ?
C49 C410 C411 C412 1.1(4) . . . . ?
C410 C411 C412 C413 -0.5(5) . . . . ?
C410 C411 C412 C414 179.2(3) . . . . ?
C411 C412 C413 C48 0.0(5) . . . . ?
C414 C412 C413 C48 -179.7(3) . . . . ?
C49 C48 C413 C412 -0.3(4) . . . . ?
N41 C48 C413 C412 175.9(3) . . . . ?
Ni4 O43 C415 C416 74.1(3) . . . . ?
O43 C415 C416 C417 57.7(5) . . . . ?
C415 C416 C417 C41A 49.2(9) . . . . ?
C415 C416 C417 C41C 155.2(8) . . . . ?
C416 C417 C41A C41B -178.4(7) . . . . ?
C416 C417 C41C C41D -155.7(14) . . . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1836040'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H84 N4 Ni4 O12'
_chemical_formula_sum            'C72 H84 N4 Ni4 O12'
_chemical_formula_weight         1432.27

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.5096(4)
_cell_length_b                   15.2713(6)
_cell_length_c                   18.3851(9)
_cell_angle_alpha                88.708(4)
_cell_angle_beta                 76.212(4)
_cell_angle_gamma                74.125(3)
_cell_volume                     3277.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10170
_cell_measurement_theta_min      4.1348
_cell_measurement_theta_max      28.5442

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    1.198
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94875
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44.
Empirical absorption correction 
using spherical harmonics,
implemented in SCALE3 ABSPACK 
scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23998
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.143
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13940
_reflns_number_gt                10929
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.44 
;
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.8. (CCDC, 2016)'
_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)+(0.0495P)²+0.8350P] 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         13940
_refine_ls_number_parameters     849
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.82250(3) 0.27730(2) 0.13779(2) 0.01704(9) Uani 1 1 d . . . . .
Ni2 Ni 0.60025(3) 0.26346(2) 0.24414(2) 0.01797(9) Uani 1 1 d . . . . .
Ni3 Ni 0.69191(3) 0.41729(2) 0.28802(2) 0.01787(9) Uani 1 1 d . . . . .
Ni4 Ni 0.85018(3) 0.22491(2) 0.29704(2) 0.01782(9) Uani 1 1 d . . . . .
O11 O 0.98205(15) 0.20767(12) 0.09843(10) 0.0206(4) Uani 1 1 d . . . . .
O12 O 0.66494(14) 0.36248(11) 0.18678(10) 0.0168(4) Uani 1 1 d . . . . .
O13 O 0.75128(16) 0.22208(13) 0.06287(11) 0.0230(4) Uani 1 1 d D . . . .
H13O H 0.6844(12) 0.225(2) 0.0862(15) 0.028 Uiso 1 1 d D U . . .
N11 N 0.83450(18) 0.38037(14) 0.07224(12) 0.0182(5) Uani 1 1 d . . . . .
C11 C 1.0593(2) 0.23517(17) 0.04858(15) 0.0195(5) Uani 1 1 d . . . . .
C12 C 1.0372(2) 0.31970(18) 0.01307(15) 0.0199(5) Uani 1 1 d . . . . .
C13 C 1.1279(2) 0.34212(19) -0.03903(15) 0.0246(6) Uani 1 1 d . . . . .
H13 H 1.1128 0.3985 -0.0629 0.030 Uiso 1 1 calc R U . . .
C14 C 1.2371(2) 0.2846(2) -0.05602(16) 0.0278(6) Uani 1 1 d . . . . .
H14 H 1.2971 0.3012 -0.0908 0.033 Uiso 1 1 calc R U . . .
C15 C 1.2585(2) 0.2016(2) -0.02139(17) 0.0286(6) Uani 1 1 d . . . . .
H15 H 1.3337 0.1612 -0.0328 0.034 Uiso 1 1 calc R U . . .
C16 C 1.1724(2) 0.17750(19) 0.02900(16) 0.0251(6) Uani 1 1 d . . . . .
H16 H 1.1892 0.1203 0.0514 0.030 Uiso 1 1 calc R U . . .
C17 C 0.9265(2) 0.38676(17) 0.02542(15) 0.0205(6) Uani 1 1 d . . . . .
H17 H 0.9214 0.4396 -0.0033 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7249(2) 0.44280(17) 0.07828(15) 0.0195(5) Uani 1 1 d . . . . .
C19 C 0.6365(2) 0.42723(17) 0.13667(15) 0.0187(5) Uani 1 1 d . . . . .
O21 O 0.55720(15) 0.21482(12) 0.16037(10) 0.0217(4) Uani 1 1 d . . . . .
O22 O 0.66061(15) 0.29761(11) 0.33180(10) 0.0175(4) Uani 1 1 d . . . . .
O23 O 0.44626(16) 0.36268(13) 0.28196(11) 0.0245(4) Uani 1 1 d D . . . .
H23O H 0.455(3) 0.4053(15) 0.3056(15) 0.029 Uiso 1 1 d D U . . .
N21 N 0.55454(18) 0.17239(14) 0.31388(13) 0.0196(5) Uani 1 1 d . . . . .
C21 C 0.5185(2) 0.14264(18) 0.16188(16) 0.0213(6) Uani 1 1 d . . . . .
C22 C 0.5100(2) 0.08391(18) 0.22309(15) 0.0217(6) Uani 1 1 d . . . . .
C23 C 0.4756(2) 0.00415(19) 0.21619(17) 0.0288(7) Uani 1 1 d . . . . .
H23 H 0.4740 -0.0364 0.2562 0.035 Uiso 1 1 calc R U . . .
C24 C 0.4446(3) -0.0161(2) 0.15340(17) 0.0309(7) Uani 1 1 d . . . . .
H24 H 0.4228 -0.0703 0.1494 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4457(2) 0.0442(2) 0.09532(17) 0.0299(7) Uani 1 1 d . . . . .
H25 H 0.4209 0.0324 0.0525 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4821(2) 0.12061(19) 0.09941(17) 0.0275(6) Uani 1 1 d . . . . .
H26 H 0.4828 0.1600 0.0587 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5293(2) 0.10092(18) 0.29503(16) 0.0235(6) Uani 1 1 d . . . . .
H27 H 0.5230 0.0562 0.3313 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5594(2) 0.19165(17) 0.38771(15) 0.0196(5) Uani 1 1 d . . . . .
C29 C 0.6109(2) 0.26146(17) 0.39504(15) 0.0190(5) Uani 1 1 d . . . . .
O31 O 0.53279(15) 0.49506(12) 0.31795(11) 0.0233(4) Uani 1 1 d . . . . .
O32 O 0.85491(14) 0.33875(11) 0.23689(10) 0.0174(4) Uani 1 1 d . . . . .
O33 O 0.74223(16) 0.44633(13) 0.38377(11) 0.0245(4) Uani 1 1 d D . . . .
H33O H 0.786(2) 0.4007(13) 0.3969(17) 0.029 Uiso 1 1 d D U . . .
N31 N 0.75439(18) 0.51655(14) 0.24046(12) 0.0187(5) Uani 1 1 d . . . . .
C31 C 0.4979(2) 0.57957(18) 0.29796(16) 0.0236(6) Uani 1 1 d . . . . .
C32 C 0.5717(2) 0.63144(18) 0.25942(16) 0.0230(6) Uani 1 1 d . . . . .
C33 C 0.5222(2) 0.72228(19) 0.24175(17) 0.0284(6) Uani 1 1 d . . . . .
H33 H 0.5714 0.7570 0.2168 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4073(3) 0.7615(2) 0.25918(18) 0.0344(7) Uani 1 1 d . . . . .
H34 H 0.3766 0.8223 0.2464 0.041 Uiso 1 1 calc R U . . .
C35 C 0.3353(3) 0.7107(2) 0.2961(2) 0.0372(8) Uani 1 1 d . . . . .
H35 H 0.2547 0.7369 0.3077 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3792(2) 0.6229(2) 0.31597(18) 0.0314(7) Uani 1 1 d . . . . .
H36 H 0.3280 0.5907 0.3425 0.038 Uiso 1 1 calc R U . . .
C37 C 0.6945(2) 0.59869(18) 0.23501(15) 0.0219(6) Uani 1 1 d . . . . .
H37 H 0.7347 0.6411 0.2131 0.026 Uiso 1 1 calc R U . . .
C38 C 0.8761(2) 0.48879(17) 0.21931(14) 0.0176(5) Uani 1 1 d . . . . .
C39 C 0.9260(2) 0.39420(17) 0.21971(14) 0.0178(5) Uani 1 1 d . . . . .
O41 O 0.88031(15) 0.27082(12) 0.38646(10) 0.0214(4) Uani 1 1 d . . . . .
O42 O 0.78438(14) 0.18492(11) 0.21507(10) 0.0172(4) Uani 1 1 d . . . . .
O43 O 1.01855(16) 0.16188(12) 0.23228(11) 0.0224(4) Uani 1 1 d D . . . .
H43O H 1.015(3) 0.168(2) 0.1877(7) 0.027 Uiso 1 1 d D U . . .
N41 N 0.83646(18) 0.10691(14) 0.33921(13) 0.0201(5) Uani 1 1 d . . . . .
C41 C 0.8920(2) 0.22446(18) 0.44622(15) 0.0215(6) Uani 1 1 d . . . . .
C42 C 0.8728(2) 0.13632(18) 0.45841(16) 0.0219(6) Uani 1 1 d . . . . .
C43 C 0.8855(2) 0.09511(19) 0.52664(16) 0.0258(6) Uani 1 1 d . . . . .
H43 H 0.8707 0.0375 0.5355 0.031 Uiso 1 1 calc R U . . .
C44 C 0.9183(3) 0.1350(2) 0.58044(17) 0.0316(7) Uani 1 1 d . . . . .
H44 H 0.9278 0.1050 0.6253 0.038 Uiso 1 1 calc R U . . .
C45 C 0.9375(2) 0.2205(2) 0.56811(17) 0.0302(7) Uani 1 1 d . . . . .
H45 H 0.9601 0.2490 0.6050 0.036 Uiso 1 1 calc R U . . .
C46 C 0.9242(2) 0.2637(2) 0.50351(16) 0.0260(6) Uani 1 1 d . . . . .
H46 H 0.9370 0.3222 0.4970 0.031 Uiso 1 1 calc R U . . .
C47 C 0.8450(2) 0.08352(18) 0.40546(16) 0.0221(6) Uani 1 1 d . . . . .
H47 H 0.8319 0.0268 0.4208 0.026 Uiso 1 1 calc R U . . .
C48 C 0.8235(2) 0.04949(17) 0.28366(15) 0.0203(6) Uani 1 1 d . . . . .
C49 C 0.8024(2) 0.09250(17) 0.21761(15) 0.0192(5) Uani 1 1 d . . . . .
C110 C 0.5256(2) 0.48080(18) 0.14267(16) 0.0228(6) Uani 1 1 d . . . . .
H110 H 0.4647 0.4707 0.1809 0.027 Uiso 1 1 calc R U . . .
C111 C 0.5030(2) 0.54914(18) 0.09303(17) 0.0256(6) Uani 1 1 d . . . . .
H111 H 0.4263 0.5850 0.0979 0.031 Uiso 1 1 calc R U . . .
C112 C 0.5891(2) 0.56680(18) 0.03640(16) 0.0246(6) Uani 1 1 d . . . . .
C113 C 0.6997(2) 0.51182(17) 0.02878(16) 0.0226(6) Uani 1 1 d . . . . .
H113 H 0.7594 0.5212 -0.0108 0.027 Uiso 1 1 calc R U . . .
C114 C 0.5637(3) 0.6421(2) -0.01640(19) 0.0350(7) Uani 1 1 d . . . . .
H11A H 0.4989 0.6379 -0.0360 0.053 Uiso 1 1 calc R U . . .
H11B H 0.6312 0.6364 -0.0580 0.053 Uiso 1 1 calc R U . . .
H11C H 0.5444 0.7012 0.0105 0.053 Uiso 1 1 calc R U . . .
C115 C 0.7660(3) 0.2419(2) -0.01462(16) 0.0306(7) Uani 1 1 d . . . . .
H11D H 0.8477 0.2377 -0.0365 0.037 Uiso 1 1 calc R U . . .
H11E H 0.7211 0.3054 -0.0188 0.037 Uiso 1 1 calc R U . . .
C116 C 0.7293(3) 0.1788(2) -0.05991(19) 0.0402(8) Uani 1 1 d . . . . .
H11F H 0.6450 0.1910 -0.0437 0.048 Uiso 1 1 calc R U . . .
H11G H 0.7486 0.1935 -0.1133 0.048 Uiso 1 1 calc R U . . .
C117 C 0.7818(3) 0.0808(2) -0.0535(2) 0.0419(8) Uani 1 1 d . . . . .
H11H H 0.7581 0.0457 -0.0884 0.050 Uiso 1 1 calc R U . . .
H11I H 0.7518 0.0636 -0.0020 0.050 Uiso 1 1 calc R U . . .
C118 C 0.9113(3) 0.0538(3) -0.0703(3) 0.0637(12) Uani 1 1 d . . . . .
H11J H 0.9418 0.0750 -0.1196 0.096 Uiso 1 1 calc R U . . .
H11K H 0.9402 -0.0127 -0.0704 0.096 Uiso 1 1 calc R U . . .
H11L H 0.9356 0.0816 -0.0319 0.096 Uiso 1 1 calc R U . . .
C210 C 0.6133(2) 0.28631(18) 0.46633(16) 0.0230(6) Uani 1 1 d . . . . .
H210 H 0.6457 0.3342 0.4727 0.028 Uiso 1 1 calc R U . . .
C211 C 0.5695(2) 0.24295(19) 0.52855(16) 0.0263(6) Uani 1 1 d . . . . .
H211 H 0.5729 0.2613 0.5768 0.032 Uiso 1 1 calc R U . . .
C212 C 0.5205(2) 0.17256(18) 0.52168(16) 0.0248(6) Uani 1 1 d . . . . .
C213 C 0.5148(2) 0.14878(18) 0.45110(16) 0.0237(6) Uani 1 1 d . . . . .
H213 H 0.4797 0.1023 0.4454 0.028 Uiso 1 1 calc R U . . .
C214 C 0.4762(3) 0.1237(2) 0.58969(17) 0.0368(8) Uani 1 1 d . . . . .
H21A H 0.4250 0.0907 0.5778 0.055 Uiso 1 1 calc R U . . .
H21B H 0.4341 0.1683 0.6313 0.055 Uiso 1 1 calc R U . . .
H21C H 0.5408 0.0805 0.6041 0.055 Uiso 1 1 calc R U . . .
C215 C 0.3421(2) 0.34240(19) 0.31927(17) 0.0268(6) Uani 1 1 d . . . . .
H21D H 0.3523 0.3119 0.3662 0.032 Uiso 1 1 calc R U . . .
H21E H 0.3253 0.2995 0.2869 0.032 Uiso 1 1 calc R U . . .
C216 C 0.2427(2) 0.42592(19) 0.33747(17) 0.0272(6) Uani 1 1 d . . . . .
H21F H 0.2351 0.4582 0.2909 0.033 Uiso 1 1 calc R U . . .
H21G H 0.2577 0.4673 0.3721 0.033 Uiso 1 1 calc R U . . .
C217 C 0.1306(2) 0.4040(2) 0.37336(18) 0.0311(7) Uani 1 1 d . . . . .
H21H H 0.1154 0.3627 0.3388 0.037 Uiso 1 1 calc R U . . .
H21I H 0.1380 0.3718 0.4200 0.037 Uiso 1 1 calc R U . . .
C218 C 0.0307(3) 0.4891(2) 0.3915(2) 0.0459(9) Uani 1 1 d . . . . .
H21J H 0.0446 0.5294 0.4268 0.069 Uiso 1 1 calc R U . . .
H21K H -0.0397 0.4721 0.4141 0.069 Uiso 1 1 calc R U . . .
H21L H 0.0226 0.5208 0.3453 0.069 Uiso 1 1 calc R U . . .
C310 C 1.0443(2) 0.36120(18) 0.19994(15) 0.0217(6) Uani 1 1 d . . . . .
H310 H 1.0794 0.2976 0.1994 0.026 Uiso 1 1 calc R U . . .
C311 C 1.1118(2) 0.42078(19) 0.18094(16) 0.0245(6) Uani 1 1 d . . . . .
H311 H 1.1927 0.3968 0.1665 0.029 Uiso 1 1 calc R U . . .
C312 C 1.0640(2) 0.51494(19) 0.18247(15) 0.0233(6) Uani 1 1 d . . . . .
C313 C 0.9458(2) 0.54719(18) 0.20198(15) 0.0217(6) Uani 1 1 d . . . . .
H313 H 0.9113 0.6110 0.2036 0.026 Uiso 1 1 calc R U . . .
C314 C 1.1382(3) 0.5795(2) 0.16718(18) 0.0320(7) Uani 1 1 d . . . . .
H31A H 1.1053 0.6293 0.1376 0.048 Uiso 1 1 calc R U . . .
H31B H 1.2155 0.5466 0.1391 0.048 Uiso 1 1 calc R U . . .
H31C H 1.1422 0.6045 0.2148 0.048 Uiso 1 1 calc R U . . .
C315 C 0.6657(2) 0.5052(2) 0.44630(17) 0.0295(7) Uani 1 1 d . . . . .
H31D H 0.6487 0.4676 0.4898 0.035 Uiso 1 1 calc R U . . .
H31E H 0.5926 0.5349 0.4327 0.035 Uiso 1 1 calc R U . . .
C316 C 0.7142(2) 0.57778(19) 0.46884(16) 0.0273(6) Uani 1 1 d . . . . .
H31F H 0.7836 0.5476 0.4864 0.033 Uiso 1 1 calc R U . . .
H31G H 0.6574 0.6150 0.5117 0.033 Uiso 1 1 calc R U . . .
C317 C 0.7451(3) 0.64070(19) 0.40763(18) 0.0302(7) Uani 1 1 d . . . . .
H31H H 0.6765 0.6706 0.3890 0.036 Uiso 1 1 calc R U . . .
H31I H 0.8042 0.6045 0.3652 0.036 Uiso 1 1 calc R U . . .
C318 C 0.7903(3) 0.7134(2) 0.43587(19) 0.0395(8) Uani 1 1 d . . . . .
H31J H 0.7327 0.7481 0.4787 0.059 Uiso 1 1 calc R U . . .
H31K H 0.8062 0.7546 0.3956 0.059 Uiso 1 1 calc R U . . .
H31L H 0.8609 0.6840 0.4514 0.059 Uiso 1 1 calc R U . . .
C410 C 0.7973(2) 0.04060(18) 0.15856(16) 0.0228(6) Uani 1 1 d . . . . .
H410 H 0.7847 0.0686 0.1135 0.027 Uiso 1 1 calc R U . . .
C411 C 0.8103(2) -0.05186(18) 0.16481(17) 0.0264(6) Uani 1 1 d . . . . .
H411 H 0.8062 -0.0865 0.1238 0.032 Uiso 1 1 calc R U . . .
C412 C 0.8293(3) -0.09537(18) 0.22966(17) 0.0289(7) Uani 1 1 d . . . . .
C413 C 0.8371(2) -0.04404(18) 0.28829(17) 0.0271(6) Uani 1 1 d . . . . .
H413 H 0.8519 -0.0730 0.3325 0.033 Uiso 1 1 calc R U . . .
C414 C 0.8462(3) -0.1970(2) 0.2341(2) 0.0480(9) Uani 1 1 d . . . . .
H41A H 0.9083 -0.2234 0.2588 0.072 Uiso 1 1 calc R U . . .
H41B H 0.8659 -0.2248 0.1834 0.072 Uiso 1 1 calc R U . . .
H41C H 0.7753 -0.2089 0.2630 0.072 Uiso 1 1 calc R U . . .
C415 C 1.1004(2) 0.07540(18) 0.23480(17) 0.0258(6) Uani 1 1 d . . . . .
H41D H 1.1680 0.0684 0.1921 0.031 Uiso 1 1 calc R U . . .
H41E H 1.0656 0.0255 0.2300 0.031 Uiso 1 1 calc R U . . .
C416 C 1.1376(2) 0.06870(18) 0.30703(16) 0.0243(6) Uani 1 1 d . . . . .
H41F H 1.1938 0.0087 0.3068 0.029 Uiso 1 1 calc R U . . .
H41G H 1.0702 0.0710 0.3489 0.029 Uiso 1 1 calc R U . . .
C417 C 1.1907(3) 0.1429(2) 0.32164(18) 0.0306(7) Uani 1 1 d . . . . .
H41H H 1.2555 0.1434 0.2786 0.037 Uiso 1 1 calc R U . . .
H41I H 1.1331 0.2028 0.3257 0.037 Uiso 1 1 calc R U . . .
C418 C 1.2335(3) 0.1291(2) 0.39290(19) 0.0409(8) Uani 1 1 d . . . . .
H41J H 1.1685 0.1344 0.4362 0.061 Uiso 1 1 calc R U . . .
H41K H 1.2722 0.1755 0.3981 0.061 Uiso 1 1 calc R U . . .
H41L H 1.2874 0.0684 0.3903 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O11 1.9553(18) . ?
Ni1 N11 1.977(2) . ?
Ni1 O42 2.0472(17) . ?
Ni1 O12 2.0475(17) . ?
Ni1 O13 2.1098(19) . ?
Ni1 O32 2.2364(17) . ?
Ni2 O21 1.9695(18) . ?
Ni2 N21 1.978(2) . ?
Ni2 O12 2.0600(17) . ?
Ni2 O22 2.0671(17) . ?
Ni2 O23 2.0742(19) . ?
Ni2 O42 2.2272(17) . ?
Ni3 O31 1.9722(18) . ?
Ni3 N31 1.984(2) . ?
Ni3 O32 2.0686(17) . ?
Ni3 O22 2.0777(17) . ?
Ni3 O33 2.100(2) . ?
Ni3 O12 2.1915(17) . ?
Ni4 O41 1.9566(18) . ?
Ni4 N41 1.980(2) . ?
Ni4 O32 2.0461(17) . ?
Ni4 O42 2.0566(17) . ?
Ni4 O43 2.1279(19) . ?
Ni4 O22 2.2658(17) . ?
O11 C11 1.317(3) . ?
O12 C19 1.370(3) . ?
O13 C115 1.429(3) . ?
O13 H13O 0.834(10) . ?
N11 C17 1.289(3) . ?
N11 C18 1.421(3) . ?
C11 C16 1.412(4) . ?
C11 C12 1.422(4) . ?
C12 C13 1.415(4) . ?
C12 C17 1.450(4) . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C113 1.397(4) . ?
C18 C19 1.414(4) . ?
C19 C110 1.384(4) . ?
O21 C21 1.317(3) . ?
O22 C29 1.363(3) . ?
O23 C215 1.431(3) . ?
O23 H23O 0.834(10) . ?
N21 C27 1.292(3) . ?
N21 C28 1.414(3) . ?
C21 C26 1.411(4) . ?
C21 C22 1.425(4) . ?
C22 C23 1.415(4) . ?
C22 C27 1.442(4) . ?
C23 C24 1.369(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C213 1.398(4) . ?
C28 C29 1.411(3) . ?
C29 C210 1.382(4) . ?
O31 C31 1.318(3) . ?
O32 C39 1.369(3) . ?
O33 C315 1.448(3) . ?
O33 H33O 0.832(10) . ?
N31 C37 1.289(3) . ?
N31 C38 1.421(3) . ?
C31 C36 1.411(4) . ?
C31 C32 1.430(4) . ?
C32 C33 1.421(4) . ?
C32 C37 1.440(4) . ?
C33 C34 1.359(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C313 1.392(3) . ?
C38 C39 1.409(3) . ?
C39 C310 1.385(4) . ?
O41 C41 1.309(3) . ?
O42 C49 1.369(3) . ?
O43 C415 1.440(3) . ?
O43 H43O 0.832(10) . ?
N41 C47 1.282(3) . ?
N41 C48 1.426(3) . ?
C41 C46 1.412(4) . ?
C41 C42 1.434(4) . ?
C42 C43 1.414(4) . ?
C42 C47 1.439(4) . ?
C43 C44 1.369(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.369(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C413 1.395(4) . ?
C48 C49 1.413(4) . ?
C49 C410 1.382(4) . ?
C110 C111 1.386(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.389(4) . ?
C111 H111 0.9500 . ?
C112 C113 1.384(4) . ?
C112 C114 1.504(4) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C116 1.514(4) . ?
C115 H11D 0.9900 . ?
C115 H11E 0.9900 . ?
C116 C117 1.475(5) . ?
C116 H11F 0.9900 . ?
C116 H11G 0.9900 . ?
C117 C118 1.513(5) . ?
C117 H11H 0.9900 . ?
C117 H11I 0.9900 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C210 C211 1.383(4) . ?
C210 H210 0.9500 . ?
C211 C212 1.397(4) . ?
C211 H211 0.9500 . ?
C212 C213 1.379(4) . ?
C212 C214 1.510(4) . ?
C213 H213 0.9500 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 C216 1.496(4) . ?
C215 H21D 0.9900 . ?
C215 H21E 0.9900 . ?
C216 C217 1.522(4) . ?
C216 H21F 0.9900 . ?
C216 H21G 0.9900 . ?
C217 C218 1.514(4) . ?
C217 H21H 0.9900 . ?
C217 H21I 0.9900 . ?
C218 H21J 0.9800 . ?
C218 H21K 0.9800 . ?
C218 H21L 0.9800 . ?
C310 C311 1.388(4) . ?
C310 H310 0.9500 . ?
C311 C312 1.396(4) . ?
C311 H311 0.9500 . ?
C312 C313 1.384(4) . ?
C312 C314 1.509(4) . ?
C313 H313 0.9500 . ?
C314 H31A 0.9800 . ?
C314 H31B 0.9800 . ?
C314 H31C 0.9800 . ?
C315 C316 1.509(4) . ?
C315 H31D 0.9900 . ?
C315 H31E 0.9900 . ?
C316 C317 1.512(4) . ?
C316 H31F 0.9900 . ?
C316 H31G 0.9900 . ?
C317 C318 1.526(4) . ?
C317 H31H 0.9900 . ?
C317 H31I 0.9900 . ?
C318 H31J 0.9800 . ?
C318 H31K 0.9800 . ?
C318 H31L 0.9800 . ?
C410 C411 1.382(4) . ?
C410 H410 0.9500 . ?
C411 C412 1.390(4) . ?
C411 H411 0.9500 . ?
C412 C413 1.384(4) . ?
C412 C414 1.512(4) . ?
C413 H413 0.9500 . ?
C414 H41A 0.9800 . ?
C414 H41B 0.9800 . ?
C414 H41C 0.9800 . ?
C415 C416 1.501(4) . ?
C415 H41D 0.9900 . ?
C415 H41E 0.9900 . ?
C416 C417 1.519(4) . ?
C416 H41F 0.9900 . ?
C416 H41G 0.9900 . ?
C417 C418 1.519(4) . ?
C417 H41H 0.9900 . ?
C417 H41I 0.9900 . ?
C418 H41J 0.9800 . ?
C418 H41K 0.9800 . ?
C418 H41L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Ni1 N11 94.19(8) . . ?
O11 Ni1 O42 95.22(7) . . ?
N11 Ni1 O42 170.38(8) . . ?
O11 Ni1 O12 171.55(7) . . ?
N11 Ni1 O12 83.39(8) . . ?
O42 Ni1 O12 87.01(7) . . ?
O11 Ni1 O13 97.53(8) . . ?
N11 Ni1 O13 90.53(8) . . ?
O42 Ni1 O13 90.22(7) . . ?
O12 Ni1 O13 90.60(7) . . ?
O11 Ni1 O32 94.92(7) . . ?
N11 Ni1 O32 95.93(7) . . ?
O42 Ni1 O32 81.27(6) . . ?
O12 Ni1 O32 77.33(7) . . ?
O13 Ni1 O32 165.51(7) . . ?
O21 Ni2 N21 93.54(8) . . ?
O21 Ni2 O12 97.35(7) . . ?
N21 Ni2 O12 168.67(8) . . ?
O21 Ni2 O22 172.38(7) . . ?
N21 Ni2 O22 82.75(8) . . ?
O12 Ni2 O22 86.07(7) . . ?
O21 Ni2 O23 96.14(8) . . ?
N21 Ni2 O23 93.91(8) . . ?
O12 Ni2 O23 88.07(7) . . ?
O22 Ni2 O23 90.76(7) . . ?
O21 Ni2 O42 97.12(7) . . ?
N21 Ni2 O42 93.44(7) . . ?
O12 Ni2 O42 82.12(6) . . ?
O22 Ni2 O42 76.54(7) . . ?
O23 Ni2 O42 164.39(7) . . ?
O31 Ni3 N31 94.33(8) . . ?
O31 Ni3 O32 169.53(8) . . ?
N31 Ni3 O32 81.91(8) . . ?
O31 Ni3 O22 97.21(7) . . ?
N31 Ni3 O22 168.45(8) . . ?
O32 Ni3 O22 86.77(7) . . ?
O31 Ni3 O33 96.86(8) . . ?
N31 Ni3 O33 86.85(8) . . ?
O32 Ni3 O33 92.70(7) . . ?
O22 Ni3 O33 91.44(7) . . ?
O31 Ni3 O12 92.94(7) . . ?
N31 Ni3 O12 97.24(8) . . ?
O32 Ni3 O12 77.92(7) . . ?
O22 Ni3 O12 82.52(6) . . ?
O33 Ni3 O12 169.07(7) . . ?
O41 Ni4 N41 94.80(8) . . ?
O41 Ni4 O32 95.96(7) . . ?
N41 Ni4 O32 169.18(8) . . ?
O41 Ni4 O42 168.36(7) . . ?
N41 Ni4 O42 83.40(8) . . ?
O32 Ni4 O42 85.82(7) . . ?
O41 Ni4 O43 102.06(7) . . ?
N41 Ni4 O43 91.00(8) . . ?
O32 Ni4 O43 87.91(7) . . ?
O42 Ni4 O43 89.48(7) . . ?
O41 Ni4 O22 92.92(7) . . ?
N41 Ni4 O22 95.79(8) . . ?
O32 Ni4 O22 82.51(6) . . ?
O42 Ni4 O22 75.88(7) . . ?
O43 Ni4 O22 162.99(7) . . ?
C11 O11 Ni1 125.83(16) . . ?
C19 O12 Ni1 107.59(15) . . ?
C19 O12 Ni2 138.32(15) . . ?
Ni1 O12 Ni2 95.94(7) . . ?
C19 O12 Ni3 113.67(14) . . ?
Ni1 O12 Ni3 103.38(7) . . ?
Ni2 O12 Ni3 92.78(7) . . ?
C115 O13 Ni1 124.04(16) . . ?
C115 O13 H13O 116(2) . . ?
Ni1 O13 H13O 105(2) . . ?
C17 N11 C18 124.0(2) . . ?
C17 N11 Ni1 125.20(19) . . ?
C18 N11 Ni1 110.55(16) . . ?
O11 C11 C16 118.2(2) . . ?
O11 C11 C12 124.4(2) . . ?
C16 C11 C12 117.3(2) . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 C17 115.8(2) . . ?
C11 C12 C17 125.0(2) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 122.0(3) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
N11 C17 C12 125.2(2) . . ?
N11 C17 H17 117.4 . . ?
C12 C17 H17 117.4 . . ?
C113 C18 C19 120.0(2) . . ?
C113 C18 N11 124.7(2) . . ?
C19 C18 N11 115.1(2) . . ?
O12 C19 C110 122.8(2) . . ?
O12 C19 C18 118.6(2) . . ?
C110 C19 C18 118.6(2) . . ?
C21 O21 Ni2 125.58(17) . . ?
C29 O22 Ni2 108.14(14) . . ?
C29 O22 Ni3 143.38(16) . . ?
Ni2 O22 Ni3 95.98(7) . . ?
C29 O22 Ni4 109.77(14) . . ?
Ni2 O22 Ni4 102.81(7) . . ?
Ni3 O22 Ni4 90.49(6) . . ?
C215 O23 Ni2 123.27(16) . . ?
C215 O23 H23O 109(2) . . ?
Ni2 O23 H23O 111(2) . . ?
C27 N21 C28 123.1(2) . . ?
C27 N21 Ni2 125.3(2) . . ?
C28 N21 Ni2 111.54(16) . . ?
O21 C21 C26 118.9(2) . . ?
O21 C21 C22 124.5(2) . . ?
C26 C21 C22 116.5(2) . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 C27 115.5(2) . . ?
C21 C22 C27 124.8(2) . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 118.9(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 122.4(3) . . ?
C25 C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
N21 C27 C22 125.0(2) . . ?
N21 C27 H27 117.5 . . ?
C22 C27 H27 117.5 . . ?
C213 C28 C29 120.2(2) . . ?
C213 C28 N21 124.6(2) . . ?
C29 C28 N21 115.2(2) . . ?
O22 C29 C210 123.3(2) . . ?
O22 C29 C28 118.8(2) . . ?
C210 C29 C28 117.8(2) . . ?
C31 O31 Ni3 124.63(17) . . ?
C39 O32 Ni4 136.69(16) . . ?
C39 O32 Ni3 108.81(15) . . ?
Ni4 O32 Ni3 97.23(7) . . ?
C39 O32 Ni1 114.83(15) . . ?
Ni4 O32 Ni1 92.31(6) . . ?
Ni3 O32 Ni1 101.16(7) . . ?
C315 O33 Ni3 123.46(17) . . ?
C315 O33 H33O 113(2) . . ?
Ni3 O33 H33O 112(2) . . ?
C37 N31 C38 123.1(2) . . ?
C37 N31 Ni3 125.12(18) . . ?
C38 N31 Ni3 111.49(15) . . ?
O31 C31 C36 118.1(2) . . ?
O31 C31 C32 124.9(2) . . ?
C36 C31 C32 117.0(2) . . ?
C33 C32 C31 118.8(2) . . ?
C33 C32 C37 115.9(2) . . ?
C31 C32 C37 125.3(2) . . ?
C34 C33 C32 122.5(3) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 118.7(3) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 121.9(3) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
N31 C37 C32 125.3(2) . . ?
N31 C37 H37 117.4 . . ?
C32 C37 H37 117.4 . . ?
C313 C38 C39 119.7(2) . . ?
C313 C38 N31 125.3(2) . . ?
C39 C38 N31 114.9(2) . . ?
O32 C39 C310 123.0(2) . . ?
O32 C39 C38 118.2(2) . . ?
C310 C39 C38 118.8(2) . . ?
C41 O41 Ni4 124.95(17) . . ?
C49 O42 Ni1 137.67(16) . . ?
C49 O42 Ni4 107.42(14) . . ?
Ni1 O42 Ni4 97.76(7) . . ?
C49 O42 Ni2 113.96(14) . . ?
Ni1 O42 Ni2 90.99(7) . . ?
Ni4 O42 Ni2 104.50(7) . . ?
C415 O43 Ni4 133.49(17) . . ?
C415 O43 H43O 106(2) . . ?
Ni4 O43 H43O 106(2) . . ?
C47 N41 C48 124.9(2) . . ?
C47 N41 Ni4 124.78(19) . . ?
C48 N41 Ni4 110.19(17) . . ?
O41 C41 C46 118.4(2) . . ?
O41 C41 C42 124.5(2) . . ?
C46 C41 C42 117.1(2) . . ?
C43 C42 C41 118.5(2) . . ?
C43 C42 C47 116.1(2) . . ?
C41 C42 C47 125.4(2) . . ?
C44 C43 C42 122.6(3) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C43 C44 C45 118.7(3) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C46 C45 C44 120.8(3) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C41 122.3(3) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
N41 C47 C42 125.2(2) . . ?
N41 C47 H47 117.4 . . ?
C42 C47 H47 117.4 . . ?
C413 C48 C49 119.4(2) . . ?
C413 C48 N41 125.2(2) . . ?
C49 C48 N41 115.3(2) . . ?
O42 C49 C410 122.0(2) . . ?
O42 C49 C48 118.7(2) . . ?
C410 C49 C48 119.2(2) . . ?
C19 C110 C111 120.2(3) . . ?
C19 C110 H110 119.9 . . ?
C111 C110 H110 119.9 . . ?
C110 C111 C112 122.0(3) . . ?
C110 C111 H111 119.0 . . ?
C112 C111 H111 119.0 . . ?
C113 C112 C111 118.1(2) . . ?
C113 C112 C114 120.5(3) . . ?
C111 C112 C114 121.4(3) . . ?
C112 C113 C18 121.1(3) . . ?
C112 C113 H113 119.5 . . ?
C18 C113 H113 119.5 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O13 C115 C116 113.7(2) . . ?
O13 C115 H11D 108.8 . . ?
C116 C115 H11D 108.8 . . ?
O13 C115 H11E 108.8 . . ?
C116 C115 H11E 108.8 . . ?
H11D C115 H11E 107.7 . . ?
C117 C116 C115 114.9(3) . . ?
C117 C116 H11F 108.5 . . ?
C115 C116 H11F 108.5 . . ?
C117 C116 H11G 108.5 . . ?
C115 C116 H11G 108.5 . . ?
H11F C116 H11G 107.5 . . ?
C116 C117 C118 114.2(3) . . ?
C116 C117 H11H 108.7 . . ?
C118 C117 H11H 108.7 . . ?
C116 C117 H11I 108.7 . . ?
C118 C117 H11I 108.7 . . ?
H11H C117 H11I 107.6 . . ?
C117 C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C117 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C29 C210 C211 121.4(2) . . ?
C29 C210 H210 119.3 . . ?
C211 C210 H210 119.3 . . ?
C210 C211 C212 121.1(3) . . ?
C210 C211 H211 119.4 . . ?
C212 C211 H211 119.4 . . ?
C213 C212 C211 118.0(3) . . ?
C213 C212 C214 121.3(3) . . ?
C211 C212 C214 120.7(3) . . ?
C212 C213 C28 121.4(2) . . ?
C212 C213 H213 119.3 . . ?
C28 C213 H213 119.3 . . ?
C212 C214 H21A 109.5 . . ?
C212 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C212 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
O23 C215 C216 112.4(2) . . ?
O23 C215 H21D 109.1 . . ?
C216 C215 H21D 109.1 . . ?
O23 C215 H21E 109.1 . . ?
C216 C215 H21E 109.1 . . ?
H21D C215 H21E 107.9 . . ?
C215 C216 C217 112.5(2) . . ?
C215 C216 H21F 109.1 . . ?
C217 C216 H21F 109.1 . . ?
C215 C216 H21G 109.1 . . ?
C217 C216 H21G 109.1 . . ?
H21F C216 H21G 107.8 . . ?
C218 C217 C216 112.0(3) . . ?
C218 C217 H21H 109.2 . . ?
C216 C217 H21H 109.2 . . ?
C218 C217 H21I 109.2 . . ?
C216 C217 H21I 109.2 . . ?
H21H C217 H21I 107.9 . . ?
C217 C218 H21J 109.5 . . ?
C217 C218 H21K 109.5 . . ?
H21J C218 H21K 109.5 . . ?
C217 C218 H21L 109.5 . . ?
H21J C218 H21L 109.5 . . ?
H21K C218 H21L 109.5 . . ?
C39 C310 C311 120.3(2) . . ?
C39 C310 H310 119.9 . . ?
C311 C310 H310 119.9 . . ?
C310 C311 C312 121.8(3) . . ?
C310 C311 H311 119.1 . . ?
C312 C311 H311 119.1 . . ?
C313 C312 C311 117.4(2) . . ?
C313 C312 C314 121.1(2) . . ?
C311 C312 C314 121.4(3) . . ?
C312 C313 C38 121.9(2) . . ?
C312 C313 H313 119.0 . . ?
C38 C313 H313 119.0 . . ?
C312 C314 H31A 109.5 . . ?
C312 C314 H31B 109.5 . . ?
H31A C314 H31B 109.5 . . ?
C312 C314 H31C 109.5 . . ?
H31A C314 H31C 109.5 . . ?
H31B C314 H31C 109.5 . . ?
O33 C315 C316 113.2(2) . . ?
O33 C315 H31D 108.9 . . ?
C316 C315 H31D 108.9 . . ?
O33 C315 H31E 108.9 . . ?
C316 C315 H31E 108.9 . . ?
H31D C315 H31E 107.8 . . ?
C315 C316 C317 115.1(2) . . ?
C315 C316 H31F 108.5 . . ?
C317 C316 H31F 108.5 . . ?
C315 C316 H31G 108.5 . . ?
C317 C316 H31G 108.5 . . ?
H31F C316 H31G 107.5 . . ?
C316 C317 C318 111.5(3) . . ?
C316 C317 H31H 109.3 . . ?
C318 C317 H31H 109.3 . . ?
C316 C317 H31I 109.3 . . ?
C318 C317 H31I 109.3 . . ?
H31H C317 H31I 108.0 . . ?
C317 C318 H31J 109.5 . . ?
C317 C318 H31K 109.5 . . ?
H31J C318 H31K 109.5 . . ?
C317 C318 H31L 109.5 . . ?
H31J C318 H31L 109.5 . . ?
H31K C318 H31L 109.5 . . ?
C411 C410 C49 120.2(3) . . ?
C411 C410 H410 119.9 . . ?
C49 C410 H410 119.9 . . ?
C410 C411 C412 121.6(3) . . ?
C410 C411 H411 119.2 . . ?
C412 C411 H411 119.2 . . ?
C413 C412 C411 118.4(3) . . ?
C413 C412 C414 121.2(3) . . ?
C411 C412 C414 120.4(3) . . ?
C412 C413 C48 121.2(3) . . ?
C412 C413 H413 119.4 . . ?
C48 C413 H413 119.4 . . ?
C412 C414 H41A 109.5 . . ?
C412 C414 H41B 109.5 . . ?
H41A C414 H41B 109.5 . . ?
C412 C414 H41C 109.5 . . ?
H41A C414 H41C 109.5 . . ?
H41B C414 H41C 109.5 . . ?
O43 C415 C416 110.7(2) . . ?
O43 C415 H41D 109.5 . . ?
C416 C415 H41D 109.5 . . ?
O43 C415 H41E 109.5 . . ?
C416 C415 H41E 109.5 . . ?
H41D C415 H41E 108.1 . . ?
C415 C416 C417 114.6(2) . . ?
C415 C416 H41F 108.6 . . ?
C417 C416 H41F 108.6 . . ?
C415 C416 H41G 108.6 . . ?
C417 C416 H41G 108.6 . . ?
H41F C416 H41G 107.6 . . ?
C418 C417 C416 112.2(3) . . ?
C418 C417 H41H 109.2 . . ?
C416 C417 H41H 109.2 . . ?
C418 C417 H41I 109.2 . . ?
C416 C417 H41I 109.2 . . ?
H41H C417 H41I 107.9 . . ?
C417 C418 H41J 109.5 . . ?
C417 C418 H41K 109.5 . . ?
H41J C418 H41K 109.5 . . ?
C417 C418 H41L 109.5 . . ?
H41J C418 H41L 109.5 . . ?
H41K C418 H41L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O11 C11 C16 177.10(18) . . . . ?
Ni1 O11 C11 C12 -2.5(4) . . . . ?
O11 C11 C12 C13 179.2(2) . . . . ?
C16 C11 C12 C13 -0.4(4) . . . . ?
O11 C11 C12 C17 -1.2(4) . . . . ?
C16 C11 C12 C17 179.2(2) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C17 C12 C13 C14 -180.0(2) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C11 -0.6(4) . . . . ?
O11 C11 C16 C15 -178.8(3) . . . . ?
C12 C11 C16 C15 0.8(4) . . . . ?
C18 N11 C17 C12 -173.9(2) . . . . ?
Ni1 N11 C17 C12 -0.4(4) . . . . ?
C13 C12 C17 N11 -177.7(2) . . . . ?
C11 C12 C17 N11 2.8(4) . . . . ?
C17 N11 C18 C113 8.4(4) . . . . ?
Ni1 N11 C18 C113 -165.9(2) . . . . ?
C17 N11 C18 C19 -175.8(2) . . . . ?
Ni1 N11 C18 C19 9.8(3) . . . . ?
Ni1 O12 C19 C110 162.8(2) . . . . ?
Ni2 O12 C19 C110 41.5(4) . . . . ?
Ni3 O12 C19 C110 -83.4(3) . . . . ?
Ni1 O12 C19 C18 -20.1(3) . . . . ?
Ni2 O12 C19 C18 -141.4(2) . . . . ?
Ni3 O12 C19 C18 93.7(2) . . . . ?
C113 C18 C19 O12 -176.4(2) . . . . ?
N11 C18 C19 O12 7.6(3) . . . . ?
C113 C18 C19 C110 0.8(4) . . . . ?
N11 C18 C19 C110 -175.1(2) . . . . ?
Ni2 O21 C21 C26 174.70(19) . . . . ?
Ni2 O21 C21 C22 -5.0(4) . . . . ?
O21 C21 C22 C23 -175.0(2) . . . . ?
C26 C21 C22 C23 5.2(4) . . . . ?
O21 C21 C22 C27 7.7(4) . . . . ?
C26 C21 C22 C27 -172.0(3) . . . . ?
C21 C22 C23 C24 -3.3(4) . . . . ?
C27 C22 C23 C24 174.2(3) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 C26 2.9(5) . . . . ?
C24 C25 C26 C21 -0.8(5) . . . . ?
O21 C21 C26 C25 177.0(3) . . . . ?
C22 C21 C26 C25 -3.3(4) . . . . ?
C28 N21 C27 C22 172.2(2) . . . . ?
Ni2 N21 C27 C22 -11.9(4) . . . . ?
C23 C22 C27 N21 -175.8(3) . . . . ?
C21 C22 C27 N21 1.5(4) . . . . ?
C27 N21 C28 C213 -14.5(4) . . . . ?
Ni2 N21 C28 C213 169.0(2) . . . . ?
C27 N21 C28 C29 167.4(2) . . . . ?
Ni2 N21 C28 C29 -9.0(3) . . . . ?
Ni2 O22 C29 C210 -166.2(2) . . . . ?
Ni3 O22 C29 C210 -37.6(4) . . . . ?
Ni4 O22 C29 C210 82.3(3) . . . . ?
Ni2 O22 C29 C28 17.3(3) . . . . ?
Ni3 O22 C29 C28 145.9(2) . . . . ?
Ni4 O22 C29 C28 -94.2(2) . . . . ?
C213 C28 C29 O22 175.5(2) . . . . ?
N21 C28 C29 O22 -6.3(3) . . . . ?
C213 C28 C29 C210 -1.1(4) . . . . ?
N21 C28 C29 C210 177.0(2) . . . . ?
Ni3 O31 C31 C36 172.3(2) . . . . ?
Ni3 O31 C31 C32 -8.0(4) . . . . ?
O31 C31 C32 C33 -179.6(3) . . . . ?
C36 C31 C32 C33 0.1(4) . . . . ?
O31 C31 C32 C37 1.6(4) . . . . ?
C36 C31 C32 C37 -178.7(3) . . . . ?
C31 C32 C33 C34 -0.9(4) . . . . ?
C37 C32 C33 C34 178.0(3) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C33 C34 C35 C36 1.2(5) . . . . ?
C34 C35 C36 C31 -2.0(5) . . . . ?
O31 C31 C36 C35 -178.9(3) . . . . ?
C32 C31 C36 C35 1.4(4) . . . . ?
C38 N31 C37 C32 -176.4(2) . . . . ?
Ni3 N31 C37 C32 -3.0(4) . . . . ?
C33 C32 C37 N31 -174.4(3) . . . . ?
C31 C32 C37 N31 4.5(5) . . . . ?
C37 N31 C38 C313 10.8(4) . . . . ?
Ni3 N31 C38 C313 -163.4(2) . . . . ?
C37 N31 C38 C39 -171.9(2) . . . . ?
Ni3 N31 C38 C39 13.9(3) . . . . ?
Ni4 O32 C39 C310 42.1(4) . . . . ?
Ni3 O32 C39 C310 165.8(2) . . . . ?
Ni1 O32 C39 C310 -81.7(3) . . . . ?
Ni4 O32 C39 C38 -140.5(2) . . . . ?
Ni3 O32 C39 C38 -16.8(3) . . . . ?
Ni1 O32 C39 C38 95.7(2) . . . . ?
C313 C38 C39 O32 -179.9(2) . . . . ?
N31 C38 C39 O32 2.6(3) . . . . ?
C313 C38 C39 C310 -2.4(4) . . . . ?
N31 C38 C39 C310 -179.9(2) . . . . ?
Ni4 O41 C41 C46 174.14(18) . . . . ?
Ni4 O41 C41 C42 -6.8(4) . . . . ?
O41 C41 C42 C43 -178.2(2) . . . . ?
C46 C41 C42 C43 0.9(4) . . . . ?
O41 C41 C42 C47 4.0(4) . . . . ?
C46 C41 C42 C47 -176.9(2) . . . . ?
C41 C42 C43 C44 -1.8(4) . . . . ?
C47 C42 C43 C44 176.2(3) . . . . ?
C42 C43 C44 C45 1.4(4) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C44 C45 C46 C41 -0.7(5) . . . . ?
O41 C41 C46 C45 179.5(3) . . . . ?
C42 C41 C46 C45 0.3(4) . . . . ?
C48 N41 C47 C42 171.5(2) . . . . ?
Ni4 N41 C47 C42 -4.0(4) . . . . ?
C43 C42 C47 N41 -175.8(3) . . . . ?
C41 C42 C47 N41 2.0(4) . . . . ?
C47 N41 C48 C413 -11.2(4) . . . . ?
Ni4 N41 C48 C413 164.9(2) . . . . ?
C47 N41 C48 C49 173.0(2) . . . . ?
Ni4 N41 C48 C49 -11.0(3) . . . . ?
Ni1 O42 C49 C410 -38.5(4) . . . . ?
Ni4 O42 C49 C410 -162.2(2) . . . . ?
Ni2 O42 C49 C410 82.6(3) . . . . ?
Ni1 O42 C49 C48 143.5(2) . . . . ?
Ni4 O42 C49 C48 19.8(3) . . . . ?
Ni2 O42 C49 C48 -95.4(2) . . . . ?
C413 C48 C49 O42 177.2(2) . . . . ?
N41 C48 C49 O42 -6.7(3) . . . . ?
C413 C48 C49 C410 -0.9(4) . . . . ?
N41 C48 C49 C410 175.2(2) . . . . ?
O12 C19 C110 C111 175.9(2) . . . . ?
C18 C19 C110 C111 -1.2(4) . . . . ?
C19 C110 C111 C112 -0.3(4) . . . . ?
C110 C111 C112 C113 2.1(4) . . . . ?
C110 C111 C112 C114 -179.1(3) . . . . ?
C111 C112 C113 C18 -2.4(4) . . . . ?
C114 C112 C113 C18 178.7(3) . . . . ?
C19 C18 C113 C112 1.0(4) . . . . ?
N11 C18 C113 C112 176.5(2) . . . . ?
Ni1 O13 C115 C116 167.22(19) . . . . ?
O13 C115 C116 C117 -53.3(4) . . . . ?
C115 C116 C117 C118 -53.4(4) . . . . ?
O22 C29 C210 C211 -174.9(2) . . . . ?
C28 C29 C210 C211 1.6(4) . . . . ?
C29 C210 C211 C212 -0.4(4) . . . . ?
C210 C211 C212 C213 -1.4(4) . . . . ?
C210 C211 C212 C214 178.2(3) . . . . ?
C211 C212 C213 C28 1.8(4) . . . . ?
C214 C212 C213 C28 -177.7(3) . . . . ?
C29 C28 C213 C212 -0.6(4) . . . . ?
N21 C28 C213 C212 -178.6(2) . . . . ?
Ni2 O23 C215 C216 -177.34(18) . . . . ?
O23 C215 C216 C217 176.9(2) . . . . ?
C215 C216 C217 C218 -180.0(3) . . . . ?
O32 C39 C310 C311 178.1(2) . . . . ?
C38 C39 C310 C311 0.7(4) . . . . ?
C39 C310 C311 C312 1.3(4) . . . . ?
C310 C311 C312 C313 -1.6(4) . . . . ?
C310 C311 C312 C314 175.5(3) . . . . ?
C311 C312 C313 C38 -0.2(4) . . . . ?
C314 C312 C313 C38 -177.3(3) . . . . ?
C39 C38 C313 C312 2.2(4) . . . . ?
N31 C38 C313 C312 179.4(2) . . . . ?
Ni3 O33 C315 C316 -129.5(2) . . . . ?
O33 C315 C316 C317 58.4(3) . . . . ?
C315 C316 C317 C318 178.5(3) . . . . ?
O42 C49 C410 C411 -176.7(2) . . . . ?
C48 C49 C410 C411 1.3(4) . . . . ?
C49 C410 C411 C412 -0.3(4) . . . . ?
C410 C411 C412 C413 -1.1(4) . . . . ?
C410 C411 C412 C414 -178.5(3) . . . . ?
C411 C412 C413 C48 1.5(4) . . . . ?
C414 C412 C413 C48 178.8(3) . . . . ?
C49 C48 C413 C412 -0.5(4) . . . . ?
N41 C48 C413 C412 -176.2(3) . . . . ?
Ni4 O43 C415 C416 -63.8(3) . . . . ?
O43 C415 C416 C417 -58.2(3) . . . . ?
C415 C416 C417 C418 -176.3(3) . . . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.080

