# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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. 
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data_mon006_sq
_database_code_depnum_ccdc_archive 'CCDC 1440001'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-13 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         
;
C92 H86 N12 Ni8 O20 S4, 2(C7 H5 N), 2(N O3), 11(C2 H3 N)  
;
_chemical_formula_sum            'C114 H119 N25 Ni8 O26 S4'
_chemical_formula_weight         2853.25

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'
S S 0.1246 0.1234 '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                   17.742(8)
_cell_length_b                   18.183(8)
_cell_length_c                   20.695(9)
_cell_angle_alpha                90.191(8)
_cell_angle_beta                 95.030(9)
_cell_angle_gamma                113.761(8)
_cell_volume                     6081(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    3890
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      20.84

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             2948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.362
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73137
_diffrn_reflns_av_unetI/netI     0.2452
_diffrn_reflns_av_R_equivalents  0.2004
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.260
_diffrn_reflns_theta_max         26.892
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25374
_reflns_number_gt                11951
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
The positions of all metal atoms were found by the direct methods.
The remaining atoms were located in an alternating series of least-squares
cycles and difference Fourier maps.

  
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
The majority of hydrogen atoms were placed in the structure factor calculation
 at idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients. H atoms of OH⁻ and water 
ligands were placed and fixed at calculated positions.To be neutral 
the cluster should have 
two out of eigth μ -3 oxyhens protonated. It was not possible to assign
the positions of those hydrogens objectively, therefore they were not included 
to calculations, but were included to final formula

SIMU, DELU and EAPD restraints were applied to obtain reasonable geometrical 
parameters and thermal displacement coefficients. 

As typical for this family of clusters,
the crystal structures have huge voids accessible for  solvents but not all
of them were objectively located on a difference Fourier map and refined. 
The SQUEEZE [A.L.Spek,J.Appl.Cryst. 2003, 36, 7-13] was applied to treat
 electron density of disordered and diffused solvents and observed electron
density was assigned to 22 CH₃CN solvent molecules per cell. They were
included to the final formula but were not included to refinement.

Crystal was twinned and difracted very poor, however. the results are 
sifficient to obtain reasonable geometry of the cluster   
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1745P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25374
_refine_ls_number_parameters     1437
_refine_ls_number_restraints     797
_refine_ls_R_factor_all          0.1993
_refine_ls_R_factor_gt           0.1190
_refine_ls_wR_factor_ref         0.3570
_refine_ls_wR_factor_gt          0.2939
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.134
_refine_ls_shift/su_mean         0.001

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 0.22201(8) 0.47288(7) 0.28048(6) 0.0275(3) Uani 1 1 d . . . . .
Ni2 Ni 0.47771(8) 0.67986(7) 0.21833(6) 0.0272(3) Uani 1 1 d . . . . .
Ni3 Ni 0.10331(9) 0.75837(8) 0.14757(7) 0.0310(3) Uani 1 1 d . . . . .
Ni4 Ni 0.06541(8) 0.50334(7) 0.24689(6) 0.0288(3) Uani 1 1 d . . . . .
Ni5 Ni 0.41356(8) 0.78089(7) 0.12785(6) 0.0269(3) Uani 1 1 d . . . . .
Ni6 Ni 0.35313(8) 0.50571(7) 0.18387(6) 0.0273(3) Uani 1 1 d . . . . .
Ni7 Ni 0.29343(8) 0.85077(7) 0.16960(6) 0.0291(3) Uani 1 1 d . . . . .
Ni8 Ni 0.05847(9) 0.66828(8) 0.27345(7) 0.0315(3) Uani 1 1 d . . . . .
C1 C 0.4873(7) 0.5716(6) 0.1090(5) 0.0302(17) Uani 1 1 d . U . . .
C2 C 0.5428(6) 0.6180(6) 0.0678(5) 0.0312(17) Uani 1 1 d . U . . .
H2A H 0.5443 0.6695 0.0576 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5956(7) 0.5920(6) 0.0412(5) 0.0333(17) Uani 1 1 d . U . . .
H3A H 0.6327 0.6252 0.0124 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5960(7) 0.5182(6) 0.0554(5) 0.0350(18) Uani 1 1 d . U . . .
H4A H 0.6342 0.5013 0.0376 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5414(6) 0.4701(6) 0.0948(5) 0.0320(17) Uani 1 1 d . U . . .
H5A H 0.5414 0.4190 0.1039 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4839(6) 0.4941(6) 0.1229(5) 0.0293(17) Uani 1 1 d . U . . .
C7 C 0.4061(7) 0.3741(6) 0.1741(5) 0.0333(19) Uani 1 1 d . U . . .
H7A H 0.4377 0.3502 0.1547 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3441(7) 0.3233(6) 0.2148(5) 0.0347(16) Uani 1 1 d . U . . .
C9 C 0.3400(7) 0.2447(6) 0.2206(5) 0.0386(18) Uani 1 1 d . U . . .
H9A H 0.3760 0.2290 0.1981 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2849(8) 0.1901(6) 0.2582(6) 0.0398(18) Uani 1 1 d . U . . .
C11 C 0.2676(15) 0.0683(10) 0.3417(8) 0.116(8) Uani 1 1 d . . . . .
H11A H 0.2641 0.0137 0.3484 0.173 Uiso 1 1 calc R U . . .
H11B H 0.3150 0.1068 0.3692 0.173 Uiso 1 1 calc R U . . .
H11C H 0.2167 0.0718 0.3533 0.173 Uiso 1 1 calc R U . . .
C12 C 0.2342(8) 0.2136(6) 0.2923(6) 0.0395(18) Uani 1 1 d . U . . .
H12A H 0.1971 0.1763 0.3189 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2365(7) 0.2920(6) 0.2882(5) 0.0346(16) Uani 1 1 d . U . . .
C14 C 0.2914(7) 0.3489(6) 0.2475(5) 0.0325(17) Uani 1 1 d . U . . .
C15 C 0.1854(7) 0.3104(6) 0.3294(5) 0.036(2) Uani 1 1 d . U . . .
H15A H 0.1528 0.2677 0.3546 0.043 Uiso 1 1 calc R U . . .
C16 C 0.1305(7) 0.3902(6) 0.3836(5) 0.0328(17) Uani 1 1 d . U . . .
C17 C 0.1017(7) 0.3413(6) 0.4347(5) 0.0357(18) Uani 1 1 d . U . . .
H17A H 0.1111 0.2935 0.4384 0.043 Uiso 1 1 calc R U . . .
C18 C 0.0599(7) 0.3600(6) 0.4803(5) 0.0375(18) Uani 1 1 d . U . . .
H18A H 0.0411 0.3261 0.5156 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0454(7) 0.4298(6) 0.4739(5) 0.0364(18) Uani 1 1 d . U . . .
H19A H 0.0162 0.4436 0.5048 0.044 Uiso 1 1 calc R U . . .
C20 C 0.0736(7) 0.4789(6) 0.4224(5) 0.0324(17) Uani 1 1 d . U . . .
H20A H 0.0632 0.5261 0.4184 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1162(7) 0.4606(6) 0.3772(5) 0.0313(17) Uani 1 1 d . U . . .
C22 C 0.0686(7) 0.3564(6) 0.2056(5) 0.0347(18) Uani 1 1 d . U . . .
C23 C 0.0900(8) 0.3004(6) 0.1751(6) 0.0403(19) Uani 1 1 d . U . . .
H23A H 0.1408 0.3178 0.1559 0.048 Uiso 1 1 calc R U . . .
C24 C 0.0378(8) 0.2196(7) 0.1724(6) 0.052(2) Uani 1 1 d . U . . .
H24A H 0.0537 0.1813 0.1530 0.063 Uiso 1 1 calc R U . . .
C25 C -0.0368(9) 0.1948(8) 0.1977(7) 0.058(2) Uani 1 1 d . U . . .
H25A H -0.0734 0.1395 0.1948 0.070 Uiso 1 1 calc R U . . .
C26 C -0.0597(9) 0.2518(7) 0.2284(6) 0.054(2) Uani 1 1 d . U . . .
H26A H -0.1110 0.2347 0.2467 0.065 Uiso 1 1 calc R U . . .
C27 C -0.0071(8) 0.3312(7) 0.2313(6) 0.042(2) Uani 1 1 d . U . . .
C28 C -0.0799(7) 0.3786(7) 0.2990(5) 0.035(2) Uani 1 1 d . U . . .
H28A H -0.1093 0.3237 0.3082 0.042 Uiso 1 1 calc R U . . .
C29 C -0.1056(7) 0.4364(6) 0.3286(5) 0.0342(16) Uani 1 1 d . U . . .
C30 C -0.1719(7) 0.4036(7) 0.3657(5) 0.0354(17) Uani 1 1 d . U . . .
H30A H -0.1945 0.3473 0.3714 0.042 Uiso 1 1 calc R U . . .
C31 C -0.2062(7) 0.4498(7) 0.3949(5) 0.0367(18) Uani 1 1 d . U . . .
C32 C -0.2924(8) 0.4799(8) 0.4905(6) 0.051(3) Uani 1 1 d . . . . .
H32A H -0.3382 0.4581 0.5179 0.076 Uiso 1 1 calc R U . . .
H32B H -0.2399 0.5038 0.5182 0.076 Uiso 1 1 calc R U . . .
H32C H -0.2995 0.5211 0.4634 0.076 Uiso 1 1 calc R U . . .
C33 C -0.1751(7) 0.5297(7) 0.3834(5) 0.0365(18) Uani 1 1 d . U . . .
H33A H -0.1990 0.5624 0.4016 0.044 Uiso 1 1 calc R U . . .
C34 C -0.1099(7) 0.5646(7) 0.3462(5) 0.0349(16) Uani 1 1 d . U . . .
C35 C -0.0712(7) 0.5195(6) 0.3188(5) 0.0326(17) Uani 1 1 d . U . . .
C36 C -0.0876(7) 0.6527(7) 0.3356(5) 0.037(2) Uani 1 1 d . U . . .
H36A H -0.1207 0.6762 0.3535 0.044 Uiso 1 1 calc R U . . .
C37 C -0.0127(9) 0.7800(7) 0.2962(7) 0.057(2) Uani 1 1 d . U . . .
C38 C -0.0653(9) 0.8161(8) 0.3096(7) 0.062(2) Uani 1 1 d . U . . .
H38A H -0.1166 0.7855 0.3262 0.075 Uiso 1 1 calc R U . . .
C39 C -0.0417(10) 0.9003(8) 0.2983(8) 0.067(2) Uani 1 1 d . U . . .
H39A H -0.0770 0.9263 0.3065 0.080 Uiso 1 1 calc R U . . .
C40 C 0.0325(9) 0.9410(8) 0.2754(8) 0.066(2) Uani 1 1 d . U . . .
H40A H 0.0489 0.9968 0.2687 0.079 Uiso 1 1 calc R U . . .
C41 C 0.0870(9) 0.9056(7) 0.2608(7) 0.062(2) Uani 1 1 d . U . . .
H41A H 0.1394 0.9372 0.2464 0.074 Uiso 1 1 calc R U . . .
C42 C 0.0621(9) 0.8231(7) 0.2681(7) 0.054(2) Uani 1 1 d . U . . .
C43 C -0.0624(7) 0.6601(6) 0.1595(5) 0.0336(18) Uani 1 1 d . U . . .
C44 C -0.1360(7) 0.5970(6) 0.1694(5) 0.0366(18) Uani 1 1 d . U . . .
H44A H -0.1352 0.5483 0.1852 0.044 Uiso 1 1 calc R U . . .
C45 C -0.2109(7) 0.6038(7) 0.1567(6) 0.0410(19) Uani 1 1 d . U . . .
H45A H -0.2607 0.5586 0.1625 0.049 Uiso 1 1 calc R U . . .
C46 C -0.2154(7) 0.6749(6) 0.1356(5) 0.0411(19) Uani 1 1 d . U . . .
H46A H -0.2670 0.6792 0.1284 0.049 Uiso 1 1 calc R U . . .
C47 C -0.1421(7) 0.7390(6) 0.1256(5) 0.0360(18) Uani 1 1 d . U . . .
H47A H -0.1436 0.7880 0.1113 0.043 Uiso 1 1 calc R U . . .
C48 C -0.0658(7) 0.7331(6) 0.1361(5) 0.0334(18) Uani 1 1 d . U . . .
C49 C 0.0218(7) 0.8644(6) 0.1066(6) 0.043(2) Uani 1 1 d . U . . .
H49A H -0.0270 0.8737 0.0976 0.051 Uiso 1 1 calc R U . . .
C50 C 0.0998(7) 0.9304(6) 0.0967(6) 0.0410(18) Uani 1 1 d . U . . .
C51 C 0.0915(7) 0.9985(6) 0.0740(6) 0.0433(19) Uani 1 1 d . U . . .
H51A H 0.0378 0.9974 0.0634 0.052 Uiso 1 1 calc R U . . .
C52 C 0.1620(7) 1.0700(6) 0.0664(6) 0.0399(19) Uani 1 1 d . U . . .
C53 C 0.2441(9) 1.2243(7) 0.0279(7) 0.063(4) Uani 1 1 d . . . . .
H53A H 0.2416 1.2741 0.0121 0.095 Uiso 1 1 calc R U . . .
H53B H 0.2782 1.2357 0.0696 0.095 Uiso 1 1 calc R U . . .
H53C H 0.2685 1.2024 -0.0037 0.095 Uiso 1 1 calc R U . . .
C54 C 0.2380(7) 1.0706(6) 0.0821(5) 0.0362(18) Uani 1 1 d . U . . .
H54A H 0.2852 1.1184 0.0762 0.043 Uiso 1 1 calc R U . . .
C55 C 0.2505(7) 1.0030(6) 0.1072(6) 0.0352(17) Uani 1 1 d . U . . .
C56 C 0.1807(7) 0.9308(6) 0.1124(6) 0.0370(18) Uani 1 1 d . U . . .
C57 C 0.3328(7) 1.0182(6) 0.1308(5) 0.037(2) Uani 1 1 d . U . . .
H57A H 0.3741 1.0695 0.1231 0.044 Uiso 1 1 calc R U . . .
C58 C 0.4392(7) 0.9945(5) 0.1948(5) 0.0303(17) Uani 1 1 d . U . . .
C59 C 0.4913(7) 1.0743(6) 0.2129(5) 0.0360(19) Uani 1 1 d . U . . .
H59A H 0.4741 1.1162 0.2021 0.043 Uiso 1 1 calc R U . . .
C60 C 0.5659(7) 1.0916(6) 0.2455(5) 0.0389(19) Uani 1 1 d . U . . .
H60A H 0.6003 1.1456 0.2594 0.047 Uiso 1 1 calc R U . . .
C61 C 0.5930(7) 1.0306(6) 0.2591(5) 0.0368(18) Uani 1 1 d . U . . .
H61A H 0.6475 1.0444 0.2790 0.044 Uiso 1 1 calc R U . . .
C62 C 0.5425(7) 0.9506(6) 0.2442(5) 0.0324(17) Uani 1 1 d . U . . .
H62A H 0.5611 0.9095 0.2549 0.039 Uiso 1 1 calc R U . . .
C63 C 0.4631(7) 0.9314(6) 0.2130(5) 0.0297(12) Uani 1 1 d . U . . .
C64 C 0.3392(7) 0.8438(6) 0.0318(5) 0.0297(12) Uani 1 1 d . U . . .
C65 C 0.2790(7) 0.8522(6) -0.0115(5) 0.0331(17) Uani 1 1 d . U . . .
H65A H 0.2234 0.8345 -0.0012 0.040 Uiso 1 1 calc R U . . .
C66 C 0.3025(7) 0.8879(6) -0.0712(5) 0.0351(18) Uani 1 1 d . U . . .
H66A H 0.2619 0.8930 -0.1018 0.042 Uiso 1 1 calc R U . . .
C67 C 0.3811(7) 0.9145(6) -0.0855(5) 0.0354(18) Uani 1 1 d . U . . .
H67A H 0.3955 0.9379 -0.1260 0.043 Uiso 1 1 calc R U . . .
C68 C 0.4420(7) 0.9084(6) -0.0413(5) 0.0327(17) Uani 1 1 d . U . . .
H68A H 0.4978 0.9285 -0.0513 0.039 Uiso 1 1 calc R U . . .
C69 C 0.4208(7) 0.8729(6) 0.0168(5) 0.0312(16) Uani 1 1 d . U . . .
C70 C 0.5554(7) 0.8896(6) 0.0610(5) 0.033(2) Uani 1 1 d . U . . .
H70A H 0.5757 0.9255 0.0272 0.039 Uiso 1 1 calc R U . . .
C71 C 0.6158(7) 0.8752(6) 0.1038(5) 0.0317(16) Uani 1 1 d . U . . .
C72 C 0.5992(7) 0.8139(6) 0.1492(5) 0.0313(17) Uani 1 1 d . U . . .
C73 C 0.7001(7) 0.9214(6) 0.0952(5) 0.0335(17) Uani 1 1 d . U . . .
H73A H 0.7117 0.9602 0.0627 0.040 Uiso 1 1 calc R U . . .
C74 C 0.7665(7) 0.9144(6) 0.1301(5) 0.0346(18) Uani 1 1 d . U . . .
C75 C 0.8738(11) 1.0514(10) 0.0710(9) 0.096(6) Uani 1 1 d . . . . .
H75A H 0.9314 1.0865 0.0654 0.143 Uiso 1 1 calc R U . . .
H75B H 0.8443 1.0279 0.0286 0.143 Uiso 1 1 calc R U . . .
H75C H 0.8470 1.0829 0.0900 0.143 Uiso 1 1 calc R U . . .
C76 C 0.7467(7) 0.8501(6) 0.1724(5) 0.0352(18) Uani 1 1 d . U . . .
H76A H 0.7905 0.8404 0.1952 0.042 Uiso 1 1 calc R U . . .
C77 C 0.6639(7) 0.7994(6) 0.1820(5) 0.0336(16) Uani 1 1 d . U . . .
C78 C 0.6553(7) 0.7305(6) 0.2228(5) 0.036(2) Uani 1 1 d . U . . .
H78A H 0.7044 0.7281 0.2430 0.043 Uiso 1 1 calc R U . . .
C79 C 0.5805(7) 0.6043(6) 0.2675(5) 0.0349(18) Uani 1 1 d . U . . .
C80 C 0.6478(7) 0.5825(6) 0.2812(5) 0.0385(19) Uani 1 1 d . U . . .
H80A H 0.7007 0.6152 0.2683 0.046 Uiso 1 1 calc R U . . .
C81 C 0.6355(7) 0.5124(6) 0.3138(5) 0.041(2) Uani 1 1 d . U . . .
H81A H 0.6803 0.4974 0.3244 0.049 Uiso 1 1 calc R U . . .
C82 C 0.5573(7) 0.4650(7) 0.3305(5) 0.0407(19) Uani 1 1 d . U . . .
H82A H 0.5489 0.4168 0.3523 0.049 Uiso 1 1 calc R U . . .
C83 C 0.4910(7) 0.4861(6) 0.3162(5) 0.0359(18) Uani 1 1 d . U . . .
H83A H 0.4381 0.4525 0.3288 0.043 Uiso 1 1 calc R U . . .
C84 C 0.5009(7) 0.5557(6) 0.2836(5) 0.0342(18) Uani 1 1 d . U . . .
C85 C 0.2199(8) 0.4235(7) 0.0596(6) 0.044(3) Uani 1 1 d . U . . .
C86 C 0.1513(8) 0.3831(7) 0.0109(6) 0.053(3) Uani 1 1 d . U . . .
H86A H 0.1725 0.3801 -0.0307 0.080 Uiso 1 1 calc R U . . .
H86B H 0.1162 0.4133 0.0063 0.080 Uiso 1 1 calc R U . . .
H86C H 0.1186 0.3287 0.0243 0.080 Uiso 1 1 calc R U . . .
C87 C 0.1400(8) 0.6984(8) 0.4189(7) 0.052(3) Uani 1 1 d . U . . .
C88 C 0.1708(9) 0.7089(10) 0.4886(6) 0.072(4) Uani 1 1 d . U . . .
H88A H 0.2228 0.7018 0.4942 0.108 Uiso 1 1 calc R U . . .
H88B H 0.1296 0.6688 0.5131 0.108 Uiso 1 1 calc R U . . .
H88C H 0.1802 0.7630 0.5045 0.108 Uiso 1 1 calc R U . . .
C89 C 0.5204(9) 0.7904(9) 0.3496(7) 0.061(3) Uani 1 1 d . U . . .
C90 C 0.5392(10) 0.8473(10) 0.4068(8) 0.084(4) Uani 1 1 d . U . . .
H90A H 0.5789 0.9006 0.3963 0.126 Uiso 1 1 calc R U . . .
H90B H 0.5628 0.8278 0.4440 0.126 Uiso 1 1 calc R U . . .
H90C H 0.4881 0.8510 0.4176 0.126 Uiso 1 1 calc R U . . .
C91 C 0.0859(7) 0.6904(7) 0.0003(6) 0.038(2) Uani 1 1 d . U . . .
C92 C 0.0776(8) 0.6597(8) -0.0653(6) 0.054(3) Uani 1 1 d . U . . .
H92A H 0.0575 0.6010 -0.0658 0.081 Uiso 1 1 calc R U . . .
H92B H 0.1315 0.6824 -0.0828 0.081 Uiso 1 1 calc R U . . .
H92C H 0.0381 0.6748 -0.0921 0.081 Uiso 1 1 calc R U . . .
C93 C 0.5461(9) 0.7052(9) 0.5639(6) 0.131(4) Uani 1 1 d G U . . .
C94 C 0.6132(9) 0.6845(9) 0.5761(5) 0.132(4) Uani 1 1 d G U . . .
H94A H 0.6476 0.7017 0.6158 0.159 Uiso 1 1 calc R U . . .
C95 C 0.6301(8) 0.6388(9) 0.5301(7) 0.134(4) Uani 1 1 d G U . . .
H95A H 0.6760 0.6247 0.5384 0.161 Uiso 1 1 calc R U . . .
C96 C 0.5798(9) 0.6137(8) 0.4720(6) 0.132(4) Uani 1 1 d G U . . .
H96A H 0.5913 0.5824 0.4405 0.158 Uiso 1 1 calc R U . . .
C97 C 0.5126(8) 0.6343(8) 0.4598(5) 0.128(4) Uani 1 1 d G U . . .
H97A H 0.4782 0.6172 0.4201 0.154 Uiso 1 1 calc R U . . .
C98 C 0.4958(8) 0.6801(9) 0.5058(7) 0.130(4) Uani 1 1 d G U . . .
H98A H 0.4499 0.6942 0.4975 0.156 Uiso 1 1 calc R U . . .
C99 C 0.5202(16) 0.7515(14) 0.6145(11) 0.132(4) Uani 1 1 d . U . . .
C100 C 0.4204(4) 0.7144(5) 0.8657(4) 0.052(2) Uani 1 1 d G U . . .
C101 C 0.4167(5) 0.7062(5) 0.7985(4) 0.054(2) Uani 1 1 d G U . . .
H10A H 0.4650 0.7326 0.7769 0.065 Uiso 1 1 calc R U . . .
C102 C 0.3421(6) 0.6595(5) 0.7629(3) 0.062(2) Uani 1 1 d G U . . .
H10B H 0.3395 0.6540 0.7170 0.074 Uiso 1 1 calc R U . . .
C103 C 0.2714(4) 0.6210(5) 0.7945(4) 0.066(3) Uani 1 1 d G U . . .
H10C H 0.2204 0.5891 0.7702 0.079 Uiso 1 1 calc R U . . .
C104 C 0.2752(5) 0.6291(5) 0.8617(4) 0.065(2) Uani 1 1 d G U . . .
H10D H 0.2268 0.6027 0.8833 0.078 Uiso 1 1 calc R U . . .
C105 C 0.3497(6) 0.6758(5) 0.8972(3) 0.056(2) Uani 1 1 d G U . . .
H10E H 0.3523 0.6813 0.9431 0.067 Uiso 1 1 calc R U . . .
C106 C 0.4972(9) 0.7578(7) 0.9033(6) 0.050(2) Uani 1 1 d . U . . .
C107 C 0.4291(11) 0.9955(9) 0.3672(8) 0.086(5) Uani 1 1 d . U . . .
H10F H 0.3885 0.9437 0.3485 0.129 Uiso 1 1 calc R U . . .
H10G H 0.4849 0.9968 0.3674 0.129 Uiso 1 1 calc R U . . .
H10H H 0.4252 1.0390 0.3412 0.129 Uiso 1 1 calc R U . . .
C108 C 0.4125(11) 1.0061(9) 0.4340(9) 0.079(4) Uani 1 1 d . U . . .
N1 N 0.5874(5) 0.6750(5) 0.2326(4) 0.0275(14) Uani 1 1 d . . . . .
N2 N 0.2707(6) 0.4536(5) 0.1002(4) 0.033(2) Uani 1 1 d . . . . .
N4 N 0.0127(5) 0.7951(5) 0.1262(5) 0.036(2) Uani 1 1 d . . . . .
N5 N 0.1172(6) 0.6909(5) 0.3673(5) 0.038(2) Uani 1 1 d . . . . .
N6 N 0.5044(5) 0.7500(5) 0.3044(4) 0.031(2) Uani 1 1 d . . . . .
N7 N 0.3578(5) 0.9684(5) 0.1625(4) 0.030(2) Uani 1 1 d . . . . .
N8 N 0.4225(5) 0.4479(5) 0.1617(4) 0.0277(19) Uani 1 1 d . . . . .
N9 N 0.4773(5) 0.8591(5) 0.0638(4) 0.0275(14) Uani 1 1 d . . . . .
N10 N 0.1780(5) 0.3777(5) 0.3369(4) 0.028(2) Uani 1 1 d . . . . .
N11 N -0.0223(6) 0.3940(5) 0.2622(4) 0.032(2) Uani 1 1 d . . . . .
N12 N -0.0277(6) 0.6988(5) 0.3044(4) 0.034(2) Uani 1 1 d . . . . .
N13 N 0.4987(15) 0.7842(9) 0.6506(8) 0.144(9) Uani 1 1 d . . . . .
N14 N 0.5601(7) 0.7886(6) 0.9308(6) 0.053(3) Uani 1 1 d . . . . .
N15 N 0.3963(13) 1.0150(10) 0.4843(8) 0.129(7) Uani 1 1 d . . . . .
N16 N 0.1657(7) 0.5675(6) 0.0439(5) 0.045(3) Uani 1 1 d . . . . .
N17 N 0.3248(6) 0.7395(6) 0.3780(5) 0.044(3) Uani 1 1 d . . . . .
N3I N 0.0905(5) 0.7143(5) 0.0528(5) 0.033(2) Uani 1 1 d . . . . .
O1 O -0.0067(4) 0.5517(4) 0.2863(3) 0.0302(17) Uani 1 1 d . . . . .
O2 O 0.3173(4) 0.8059(4) 0.0868(3) 0.0310(17) Uani 1 1 d . . . . .
O3 O 0.4340(4) 0.5958(4) 0.1362(3) 0.0277(16) Uani 1 1 d . . . . .
O4 O 0.4091(4) 0.8557(4) 0.2007(3) 0.0286(16) Uani 1 1 d . . . . .
O5 O 0.3784(4) 0.6849(4) 0.0613(3) 0.0315(17) Uani 1 1 d . . . . .
H5KA H 0.3444 0.6355 0.0817 0.047 Uiso 1 1 d . U . . .
H5KC H 0.4281 0.6802 0.0481 0.047 Uiso 1 1 d . U . . .
O6 O 0.3205(4) 0.5406(4) 0.3469(3) 0.0356(18) Uani 1 1 d . . . . .
H6KA H 0.3519 0.5921 0.3279 0.053 Uiso 1 1 d . U . . .
H6KC H 0.3559 0.5114 0.3553 0.053 Uiso 1 1 d . U . . .
O7 O 0.0154(4) 0.5122(4) 0.1552(3) 0.0339(18) Uani 1 1 d . . . . .
H7KA H 0.0498 0.5644 0.1386 0.051 Uiso 1 1 d . U . . .
H7KC H -0.0407 0.5096 0.1583 0.051 Uiso 1 1 d . U . . .
O8 O 0.1219(4) 0.4350(4) 0.2091(3) 0.0304(17) Uani 1 1 d . . . . .
O9 O 0.2733(5) 0.8633(4) 0.2657(4) 0.0389(19) Uani 1 1 d . . . . .
H9KA H 0.2392 0.8092 0.2815 0.058 Uiso 1 1 d . U . . .
H9KC H 0.2415 0.8968 0.2685 0.058 Uiso 1 1 d . U . . .
O10 O 0.2895(4) 0.4203(4) 0.2408(3) 0.0261(15) Uani 1 1 d . . . . .
O11 O 0.5213(4) 0.7724(4) 0.1610(3) 0.0290(16) Uani 1 1 d . . . . .
O12 O 0.1895(4) 0.8656(4) 0.1343(3) 0.0325(17) Uani 1 1 d . . . . .
O13 O 0.1446(4) 0.6284(4) 0.2460(3) 0.0274(16) Uani 1 1 d . . . . .
H13A H 0.2011 0.6562 0.2355 0.033 Uiso 1 1 d . U . . .
O14 O 0.3704(4) 0.6965(4) 0.2017(3) 0.0269(16) Uani 1 1 d . . . . .
H14A H 0.3178 0.6731 0.2209 0.032 Uiso 1 1 d . U . . .
O15 O 0.2758(4) 0.5553(4) 0.2101(3) 0.0278(16) Uani 1 1 d . . . . .
H15B H 0.2673 0.6021 0.1959 0.033 Uiso 1 1 d . U . . .
O16 O 0.1463(5) 0.5104(4) 0.3279(3) 0.0310(17) Uani 1 1 d . . . . .
O17 O 0.4373(4) 0.5752(4) 0.2651(3) 0.0298(16) Uani 1 1 d . . . . .
O18 O 0.0114(4) 0.6560(4) 0.1734(3) 0.0317(17) Uani 1 1 d . . . . .
O19 O 0.2043(4) 0.7308(4) 0.1694(3) 0.0276(16) Uani 1 1 d . . . . .
H19B H 0.2088 0.6803 0.1772 0.033 Uiso 1 1 d . U . . .
O20 O 0.1100(5) 0.7867(4) 0.2505(4) 0.0367(18) Uani 1 1 d . . . . .
O21 O 0.2021(6) 0.6001(5) 0.0965(4) 0.055(3) Uani 1 1 d . . . . .
O22 O 0.0911(5) 0.5183(5) 0.0435(5) 0.058(2) Uani 1 1 d . . . . .
O23 O 0.2038(6) 0.5804(7) -0.0044(5) 0.079(3) Uani 1 1 d . . . . .
O24 O 0.3347(7) 0.8047(5) 0.4052(5) 0.081(3) Uani 1 1 d . . . . .
O25 O 0.3355(7) 0.6867(5) 0.4101(4) 0.065(3) Uani 1 1 d . . . . .
O26 O 0.3030(6) 0.7277(6) 0.3187(4) 0.058(3) Uani 1 1 d . . . . .
S1 S 0.1435(2) 1.15383(19) 0.0381(2) 0.0613(11) Uani 1 1 d . . . . .
S2 S -0.2912(2) 0.40014(19) 0.43954(16) 0.0483(8) Uani 1 1 d . . . . .
S3 S 0.8712(2) 0.97300(18) 0.12346(19) 0.0514(9) Uani 1 1 d . . . . .
S4 S 0.2800(3) 0.09104(18) 0.25952(18) 0.0600(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N10 2.013(8) . ?
Ni1 O10 2.027(7) . ?
Ni1 O16 2.048(7) . ?
Ni1 O6 2.071(7) . ?
Ni1 O8 2.087(7) . ?
Ni1 O15 2.093(7) . ?
Ni2 N1 1.980(8) . ?
Ni2 O11 1.990(7) . ?
Ni2 O17 2.026(7) . ?
Ni2 O14 2.045(7) . ?
Ni2 N6 2.091(9) . ?
Ni2 O3 2.151(7) . ?
Ni3 O12 1.973(7) . ?
Ni3 N4 1.992(9) . ?
Ni3 O18 2.030(7) . ?
Ni3 O19 2.061(7) . ?
Ni3 N3I 2.075(10) . ?
Ni3 O20 2.171(7) . ?
Ni4 N11 2.018(9) . ?
Ni4 O1 2.039(7) . ?
Ni4 O7 2.059(7) . ?
Ni4 O8 2.072(7) . ?
Ni4 O16 2.077(7) . ?
Ni4 O13 2.138(6) . ?
Ni5 N9 2.010(8) . ?
Ni5 O11 2.038(7) . ?
Ni5 O2 2.053(7) . ?
Ni5 O4 2.054(7) . ?
Ni5 O5 2.071(7) . ?
Ni5 O14 2.133(7) . ?
Ni6 O10 1.978(7) . ?
Ni6 N8 1.992(8) . ?
Ni6 O3 2.021(7) . ?
Ni6 O15 2.029(7) . ?
Ni6 N2 2.112(9) . ?
Ni6 O17 2.162(7) . ?
Ni7 N7 1.991(8) . ?
Ni7 O12 2.043(7) . ?
Ni7 O2 2.045(7) . ?
Ni7 O4 2.063(7) . ?
Ni7 O9 2.080(8) . ?
Ni7 O19 2.116(7) . ?
Ni8 N12 1.977(9) . ?
Ni8 O1 1.996(7) . ?
Ni8 O20 2.048(7) . ?
Ni8 O13 2.056(7) . ?
Ni8 N5 2.080(10) . ?
Ni8 O18 2.141(7) . ?
C1 O3 1.352(12) . ?
C1 C2 1.376(14) . ?
C1 C6 1.419(13) . ?
C2 C3 1.359(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.377(15) . ?
C3 H3A 0.9500 . ?
C4 C5 1.352(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.424(14) . ?
C5 H5A 0.9500 . ?
C6 N8 1.400(13) . ?
C7 N8 1.284(12) . ?
C7 C8 1.456(15) . ?
C7 H7A 0.9500 . ?
C8 C9 1.407(14) . ?
C8 C14 1.416(15) . ?
C9 C10 1.380(15) . ?
C9 H9A 0.9500 . ?
C10 C12 1.381(16) . ?
C10 S4 1.769(11) . ?
C11 S4 1.764(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.414(14) . ?
C12 H12A 0.9500 . ?
C13 C15 1.426(15) . ?
C13 C14 1.439(15) . ?
C14 O10 1.320(11) . ?
C15 N10 1.293(12) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(14) . ?
C16 C21 1.407(13) . ?
C16 N10 1.412(14) . ?
C17 C18 1.371(15) . ?
C17 H17A 0.9500 . ?
C18 C19 1.398(14) . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(14) . ?
C19 H19A 0.9500 . ?
C20 C21 1.372(14) . ?
C20 H20A 0.9500 . ?
C21 O16 1.364(12) . ?
C22 O8 1.357(12) . ?
C22 C27 1.388(16) . ?
C22 C23 1.389(14) . ?
C23 C24 1.384(15) . ?
C23 H23A 0.9500 . ?
C24 C25 1.369(17) . ?
C24 H24A 0.9500 . ?
C25 C26 1.420(17) . ?
C25 H25A 0.9500 . ?
C26 C27 1.365(16) . ?
C26 H26A 0.9500 . ?
C27 N11 1.436(13) . ?
C28 N11 1.269(13) . ?
C28 C29 1.454(15) . ?
C28 H28A 0.9500 . ?
C29 C30 1.387(15) . ?
C29 C35 1.407(15) . ?
C30 C31 1.384(15) . ?
C30 H30A 0.9500 . ?
C31 C33 1.360(15) . ?
C31 S2 1.760(12) . ?
C32 S2 1.798(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.380(16) . ?
C33 H33A 0.9500 . ?
C34 C35 1.409(15) . ?
C34 C36 1.509(14) . ?
C35 O1 1.305(13) . ?
C36 N12 1.286(14) . ?
C36 H36A 0.9500 . ?
C37 C38 1.384(17) . ?
C37 N12 1.405(14) . ?
C37 C42 1.418(18) . ?
C38 C39 1.442(16) . ?
C38 H38A 0.9500 . ?
C39 C40 1.354(19) . ?
C39 H39A 0.9500 . ?
C40 C41 1.411(18) . ?
C40 H40A 0.9500 . ?
C41 C42 1.396(16) . ?
C41 H41A 0.9500 . ?
C42 O20 1.342(14) . ?
C43 O18 1.347(12) . ?
C43 C44 1.379(15) . ?
C43 C48 1.435(14) . ?
C44 C45 1.386(15) . ?
C44 H44A 0.9500 . ?
C45 C46 1.396(15) . ?
C45 H45A 0.9500 . ?
C46 C47 1.386(15) . ?
C46 H46A 0.9500 . ?
C47 C48 1.399(14) . ?
C47 H47A 0.9500 . ?
C48 N4 1.427(13) . ?
C49 N4 1.277(13) . ?
C49 C50 1.452(16) . ?
C49 H49A 0.9500 . ?
C50 C51 1.385(14) . ?
C50 C56 1.442(15) . ?
C51 C52 1.415(15) . ?
C51 H51A 0.9500 . ?
C52 C54 1.355(15) . ?
C52 S1 1.775(10) . ?
C53 S1 1.758(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.427(13) . ?
C54 H54A 0.9500 . ?
C55 C56 1.407(15) . ?
C55 C57 1.414(15) . ?
C56 O12 1.331(11) . ?
C57 N7 1.313(12) . ?
C57 H57A 0.9500 . ?
C58 C59 1.397(13) . ?
C58 C63 1.415(12) . ?
C58 N7 1.426(13) . ?
C59 C60 1.348(15) . ?
C59 H59A 0.9500 . ?
C60 C61 1.395(14) . ?
C60 H60A 0.9500 . ?
C61 C62 1.383(14) . ?
C61 H61A 0.9500 . ?
C62 C63 1.402(14) . ?
C62 H62A 0.9500 . ?
C63 O4 1.331(11) . ?
C64 O2 1.337(12) . ?
C64 C69 1.392(15) . ?
C64 C65 1.389(13) . ?
C65 C66 1.415(14) . ?
C65 H65A 0.9500 . ?
C66 C67 1.340(15) . ?
C66 H66A 0.9500 . ?
C67 C68 1.392(14) . ?
C67 H67A 0.9500 . ?
C68 C69 1.376(14) . ?
C68 H68A 0.9500 . ?
C69 N9 1.431(12) . ?
C70 N9 1.275(13) . ?
C70 C71 1.436(13) . ?
C70 H70A 0.9500 . ?
C71 C73 1.417(15) . ?
C71 C72 1.415(13) . ?
C72 O11 1.327(12) . ?
C72 C77 1.400(14) . ?
C73 C74 1.378(14) . ?
C73 H73A 0.9500 . ?
C74 C76 1.409(14) . ?
C74 S3 1.748(12) . ?
C75 S3 1.783(16) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.417(15) . ?
C76 H76A 0.9500 . ?
C77 C78 1.477(13) . ?
C78 N1 1.256(13) . ?
C78 H78A 0.9500 . ?
C79 C84 1.401(15) . ?
C79 C80 1.409(14) . ?
C79 N1 1.444(12) . ?
C80 C81 1.391(14) . ?
C80 H80A 0.9500 . ?
C81 C82 1.381(16) . ?
C81 H81A 0.9500 . ?
C82 C83 1.386(15) . ?
C82 H82A 0.9500 . ?
C83 C84 1.392(13) . ?
C83 H83A 0.9500 . ?
C84 O17 1.339(12) . ?
C85 N2 1.133(13) . ?
C85 C86 1.448(16) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 N5 1.094(14) . ?
C87 C88 1.480(18) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 N6 1.130(15) . ?
C89 C90 1.492(19) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 N3I 1.153(14) . ?
C91 C92 1.439(17) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C93 C99 1.55(3) . ?
C94 C95 1.3900 . ?
C94 H94A 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95A 0.9500 . ?
C96 C97 1.3900 . ?
C96 H96A 0.9500 . ?
C97 C98 1.3900 . ?
C97 H97A 0.9500 . ?
C98 H98A 0.9500 . ?
C99 N13 1.13(3) . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C100 C106 1.424(15) . ?
C101 C102 1.3900 . ?
C101 H10A 0.9500 . ?
C102 C103 1.3900 . ?
C102 H10B 0.9500 . ?
C103 C104 1.3900 . ?
C103 H10C 0.9500 . ?
C104 C105 1.3900 . ?
C104 H10D 0.9500 . ?
C105 H10E 0.9500 . ?
C106 N14 1.125(15) . ?
C107 C108 1.47(2) . ?
C107 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C108 N15 1.13(2) . ?
N16 O23 1.226(13) . ?
N16 O21 1.232(12) . ?
N16 O22 1.265(13) . ?
N17 O26 1.246(12) . ?
N17 O25 1.236(11) . ?
N17 O24 1.249(12) . ?
O5 H5KA 0.9793 . ?
O5 H5KC 0.9795 . ?
O6 H6KA 0.9811 . ?
O6 H6KC 0.9772 . ?
O7 H7KA 0.9811 . ?
O7 H7KC 0.9848 . ?
O9 H9KA 0.9983 . ?
O9 H9KC 0.9869 . ?
O13 H13A 0.9696 . ?
O14 H14A 0.9780 . ?
O15 H15B 0.9657 . ?
O19 H19B 0.9675 . ?

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
N10 Ni1 O10 88.3(3) . . ?
N10 Ni1 O16 83.1(3) . . ?
O10 Ni1 O16 171.3(3) . . ?
N10 Ni1 O6 95.1(3) . . ?
O10 Ni1 O6 92.0(3) . . ?
O16 Ni1 O6 89.6(3) . . ?
N10 Ni1 O8 97.2(3) . . ?
O10 Ni1 O8 98.0(3) . . ?
O16 Ni1 O8 82.4(3) . . ?
O6 Ni1 O8 164.4(3) . . ?
N10 Ni1 O15 167.4(3) . . ?
O10 Ni1 O15 79.6(3) . . ?
O16 Ni1 O15 109.0(3) . . ?
O6 Ni1 O15 88.8(3) . . ?
O8 Ni1 O15 81.3(3) . . ?
N1 Ni2 O11 91.6(3) . . ?
N1 Ni2 O17 84.5(3) . . ?
O11 Ni2 O17 170.5(3) . . ?
N1 Ni2 O14 174.4(3) . . ?
O11 Ni2 O14 83.3(3) . . ?
O17 Ni2 O14 100.9(3) . . ?
N1 Ni2 N6 89.5(3) . . ?
O11 Ni2 N6 95.4(3) . . ?
O17 Ni2 N6 93.2(3) . . ?
O14 Ni2 N6 88.6(3) . . ?
N1 Ni2 O3 95.3(3) . . ?
O11 Ni2 O3 91.5(3) . . ?
O17 Ni2 O3 80.3(3) . . ?
O14 Ni2 O3 87.2(3) . . ?
N6 Ni2 O3 171.4(3) . . ?
O12 Ni3 N4 92.3(3) . . ?
O12 Ni3 O18 171.2(3) . . ?
N4 Ni3 O18 84.5(3) . . ?
O12 Ni3 O19 82.7(3) . . ?
N4 Ni3 O19 175.0(3) . . ?
O18 Ni3 O19 100.3(3) . . ?
O12 Ni3 N3I 96.0(3) . . ?
N4 Ni3 N3I 90.6(4) . . ?
O18 Ni3 N3I 92.2(3) . . ?
O19 Ni3 N3I 90.6(3) . . ?
O12 Ni3 O20 91.4(3) . . ?
N4 Ni3 O20 92.4(3) . . ?
O18 Ni3 O20 80.6(3) . . ?
O19 Ni3 O20 87.0(3) . . ?
N3I Ni3 O20 171.8(3) . . ?
N11 Ni4 O1 87.5(3) . . ?
N11 Ni4 O7 95.5(3) . . ?
O1 Ni4 O7 90.2(3) . . ?
N11 Ni4 O8 82.5(3) . . ?
O1 Ni4 O8 170.0(3) . . ?
O7 Ni4 O8 90.2(3) . . ?
N11 Ni4 O16 97.2(3) . . ?
O1 Ni4 O16 99.8(3) . . ?
O7 Ni4 O16 164.1(3) . . ?
O8 Ni4 O16 82.0(3) . . ?
N11 Ni4 O13 167.0(3) . . ?
O1 Ni4 O13 80.1(3) . . ?
O7 Ni4 O13 88.4(3) . . ?
O8 Ni4 O13 110.0(3) . . ?
O16 Ni4 O13 81.3(3) . . ?
N9 Ni5 O11 87.8(3) . . ?
N9 Ni5 O2 83.0(3) . . ?
O11 Ni5 O2 170.5(3) . . ?
N9 Ni5 O4 102.4(3) . . ?
O11 Ni5 O4 98.6(3) . . ?
O2 Ni5 O4 81.2(3) . . ?
N9 Ni5 O5 92.0(3) . . ?
O11 Ni5 O5 93.9(3) . . ?
O2 Ni5 O5 88.7(3) . . ?
O4 Ni5 O5 161.2(3) . . ?
N9 Ni5 O14 167.8(3) . . ?
O11 Ni5 O14 80.0(3) . . ?
O2 Ni5 O14 109.2(3) . . ?
O4 Ni5 O14 80.0(3) . . ?
O5 Ni5 O14 88.4(3) . . ?
O10 Ni6 N8 92.6(3) . . ?
O10 Ni6 O3 170.7(3) . . ?
N8 Ni6 O3 83.5(3) . . ?
O10 Ni6 O15 82.3(3) . . ?
N8 Ni6 O15 174.8(3) . . ?
O3 Ni6 O15 101.7(3) . . ?
O10 Ni6 N2 94.0(3) . . ?
N8 Ni6 N2 90.5(3) . . ?
O3 Ni6 N2 94.5(3) . . ?
O15 Ni6 N2 88.9(3) . . ?
O10 Ni6 O17 91.9(3) . . ?
N8 Ni6 O17 94.9(3) . . ?
O3 Ni6 O17 80.1(3) . . ?
O15 Ni6 O17 86.3(3) . . ?
N2 Ni6 O17 171.8(3) . . ?
N7 Ni7 O12 88.6(3) . . ?
N7 Ni7 O2 101.4(3) . . ?
O12 Ni7 O2 99.0(3) . . ?
N7 Ni7 O4 81.7(3) . . ?
O12 Ni7 O4 170.2(3) . . ?
O2 Ni7 O4 81.2(3) . . ?
N7 Ni7 O9 93.2(3) . . ?
O12 Ni7 O9 93.1(3) . . ?
O2 Ni7 O9 161.2(3) . . ?
O4 Ni7 O9 89.3(3) . . ?
N7 Ni7 O19 168.3(3) . . ?
O12 Ni7 O19 79.7(3) . . ?
O2 Ni7 O19 80.4(3) . . ?
O4 Ni7 O19 110.0(2) . . ?
O9 Ni7 O19 87.7(3) . . ?
N12 Ni8 O1 92.6(3) . . ?
N12 Ni8 O20 83.0(3) . . ?
O1 Ni8 O20 171.1(3) . . ?
N12 Ni8 O13 175.2(3) . . ?
O1 Ni8 O13 83.1(3) . . ?
O20 Ni8 O13 101.5(3) . . ?
N12 Ni8 N5 88.6(4) . . ?
O1 Ni8 N5 94.1(3) . . ?
O20 Ni8 N5 93.6(3) . . ?
O13 Ni8 N5 89.5(3) . . ?
N12 Ni8 O18 94.7(3) . . ?
O1 Ni8 O18 91.8(3) . . ?
O20 Ni8 O18 80.9(3) . . ?
O13 Ni8 O18 87.6(3) . . ?
N5 Ni8 O18 173.1(3) . . ?
O3 C1 C2 123.0(9) . . ?
O3 C1 C6 118.0(9) . . ?
C2 C1 C6 119.0(10) . . ?
C3 C2 C1 121.6(10) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C2 C3 C4 120.9(11) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 119.4(11) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 121.8(10) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
N8 C6 C1 116.2(9) . . ?
N8 C6 C5 126.6(9) . . ?
C1 C6 C5 117.2(10) . . ?
N8 C7 C8 127.0(10) . . ?
N8 C7 H7A 116.5 . . ?
C8 C7 H7A 116.5 . . ?
C9 C8 C14 120.9(11) . . ?
C9 C8 C7 114.9(10) . . ?
C14 C8 C7 124.2(9) . . ?
C10 C9 C8 121.4(11) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C12 119.4(10) . . ?
C9 C10 S4 118.5(9) . . ?
C12 C10 S4 122.1(9) . . ?
S4 C11 H11A 109.5 . . ?
S4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C13 121.2(11) . . ?
C10 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C15 115.6(10) . . ?
C12 C13 C14 120.1(10) . . ?
C15 C13 C14 124.2(9) . . ?
O10 C14 C8 123.3(10) . . ?
O10 C14 C13 119.7(10) . . ?
C8 C14 C13 116.9(9) . . ?
N10 C15 C13 128.3(10) . . ?
N10 C15 H15A 115.9 . . ?
C13 C15 H15A 115.9 . . ?
C17 C16 C21 119.7(11) . . ?
C17 C16 N10 125.1(9) . . ?
C21 C16 N10 115.1(9) . . ?
C18 C17 C16 121.6(10) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C19 118.8(10) . . ?
C17 C18 H18A 120.6 . . ?
C19 C18 H18A 120.6 . . ?
C20 C19 C18 120.0(11) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C21 C20 C19 121.3(10) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
O16 C21 C20 121.1(9) . . ?
O16 C21 C16 120.2(10) . . ?
C20 C21 C16 118.7(10) . . ?
O8 C22 C27 121.2(9) . . ?
O8 C22 C23 119.2(10) . . ?
C27 C22 C23 119.6(10) . . ?
C24 C23 C22 120.3(12) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C25 C24 C23 119.9(12) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.1(12) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C27 C26 C25 119.3(13) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C26 C27 C22 120.7(11) . . ?
C26 C27 N11 124.6(11) . . ?
C22 C27 N11 114.7(10) . . ?
N11 C28 C29 126.7(10) . . ?
N11 C28 H28A 116.7 . . ?
C29 C28 H28A 116.7 . . ?
C30 C29 C35 120.0(10) . . ?
C30 C29 C28 115.3(10) . . ?
C35 C29 C28 124.6(11) . . ?
C31 C30 C29 122.6(10) . . ?
C31 C30 H30A 118.7 . . ?
C29 C30 H30A 118.7 . . ?
C33 C31 C30 117.5(11) . . ?
C33 C31 S2 124.6(9) . . ?
C30 C31 S2 117.8(9) . . ?
S2 C32 H32A 109.5 . . ?
S2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 C34 121.8(11) . . ?
C31 C33 H33A 119.1 . . ?
C34 C33 H33A 119.1 . . ?
C33 C34 C35 121.7(10) . . ?
C33 C34 C36 114.1(10) . . ?
C35 C34 C36 124.2(10) . . ?
O1 C35 C34 123.0(10) . . ?
O1 C35 C29 120.7(10) . . ?
C34 C35 C29 116.3(11) . . ?
N12 C36 C34 125.7(11) . . ?
N12 C36 H36A 117.1 . . ?
C34 C36 H36A 117.1 . . ?
C38 C37 N12 125.7(12) . . ?
C38 C37 C42 121.4(11) . . ?
N12 C37 C42 112.8(11) . . ?
C37 C38 C39 119.5(13) . . ?
C37 C38 H38A 120.3 . . ?
C39 C38 H38A 120.3 . . ?
C40 C39 C38 117.7(13) . . ?
C40 C39 H39A 121.2 . . ?
C38 C39 H39A 121.2 . . ?
C39 C40 C41 124.0(13) . . ?
C39 C40 H40A 118.0 . . ?
C41 C40 H40A 118.0 . . ?
C42 C41 C40 118.4(13) . . ?
C42 C41 H41A 120.8 . . ?
C40 C41 H41A 120.8 . . ?
O20 C42 C41 119.8(12) . . ?
O20 C42 C37 121.4(10) . . ?
C41 C42 C37 118.7(12) . . ?
O18 C43 C44 122.1(9) . . ?
O18 C43 C48 119.8(9) . . ?
C44 C43 C48 118.1(10) . . ?
C43 C44 C45 120.9(10) . . ?
C43 C44 H44A 119.5 . . ?
C45 C44 H44A 119.5 . . ?
C44 C45 C46 121.9(11) . . ?
C44 C45 H45A 119.0 . . ?
C46 C45 H45A 119.0 . . ?
C47 C46 C45 117.9(11) . . ?
C47 C46 H46A 121.1 . . ?
C45 C46 H46A 121.1 . . ?
C46 C47 C48 121.4(10) . . ?
C46 C47 H47A 119.3 . . ?
C48 C47 H47A 119.3 . . ?
C47 C48 N4 125.5(9) . . ?
C47 C48 C43 119.8(10) . . ?
N4 C48 C43 114.7(9) . . ?
N4 C49 C50 126.1(10) . . ?
N4 C49 H49A 116.9 . . ?
C50 C49 H49A 116.9 . . ?
C51 C50 C56 120.4(10) . . ?
C51 C50 C49 114.0(10) . . ?
C56 C50 C49 125.5(9) . . ?
C50 C51 C52 120.8(11) . . ?
C50 C51 H51A 119.6 . . ?
C52 C51 H51A 119.6 . . ?
C54 C52 C51 118.7(9) . . ?
C54 C52 S1 124.6(9) . . ?
C51 C52 S1 116.7(8) . . ?
S1 C53 H53A 109.5 . . ?
S1 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
S1 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 C55 123.0(10) . . ?
C52 C54 H54A 118.5 . . ?
C55 C54 H54A 118.5 . . ?
C56 C55 C57 125.9(9) . . ?
C56 C55 C54 118.5(10) . . ?
C57 C55 C54 115.3(10) . . ?
O12 C56 C55 120.6(9) . . ?
O12 C56 C50 120.9(9) . . ?
C55 C56 C50 118.4(9) . . ?
N7 C57 C55 126.3(10) . . ?
N7 C57 H57A 116.8 . . ?
C55 C57 H57A 116.8 . . ?
C59 C58 C63 120.2(10) . . ?
C59 C58 N7 125.2(9) . . ?
C63 C58 N7 114.4(8) . . ?
C60 C59 C58 120.0(10) . . ?
C60 C59 H59A 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C59 C60 C61 120.3(10) . . ?
C59 C60 H60A 119.9 . . ?
C61 C60 H60A 119.9 . . ?
C62 C61 C60 121.7(11) . . ?
C62 C61 H61A 119.1 . . ?
C60 C61 H61A 119.1 . . ?
C61 C62 C63 118.4(10) . . ?
C61 C62 H62A 120.8 . . ?
C63 C62 H62A 120.8 . . ?
O4 C63 C62 122.0(8) . . ?
O4 C63 C58 119.0(9) . . ?
C62 C63 C58 119.1(9) . . ?
O2 C64 C69 120.7(9) . . ?
O2 C64 C65 119.3(10) . . ?
C69 C64 C65 120.0(10) . . ?
C64 C65 C66 118.3(11) . . ?
C64 C65 H65A 120.9 . . ?
C66 C65 H65A 120.9 . . ?
C67 C66 C65 121.2(10) . . ?
C67 C66 H66A 119.4 . . ?
C65 C66 H66A 119.4 . . ?
C66 C67 C68 120.6(10) . . ?
C66 C67 H67A 119.7 . . ?
C68 C67 H67A 119.7 . . ?
C69 C68 C67 119.7(11) . . ?
C69 C68 H68A 120.2 . . ?
C67 C68 H68A 120.2 . . ?
C68 C69 C64 120.3(10) . . ?
C68 C69 N9 124.2(10) . . ?
C64 C69 N9 115.4(9) . . ?
N9 C70 C71 126.6(10) . . ?
N9 C70 H70A 116.7 . . ?
C71 C70 H70A 116.7 . . ?
C73 C71 C72 116.8(9) . . ?
C73 C71 C70 116.8(9) . . ?
C72 C71 C70 126.1(10) . . ?
O11 C72 C77 121.2(9) . . ?
O11 C72 C71 118.3(9) . . ?
C77 C72 C71 120.5(10) . . ?
C74 C73 C71 125.2(10) . . ?
C74 C73 H73A 117.4 . . ?
C71 C73 H73A 117.4 . . ?
C73 C74 C76 115.6(10) . . ?
C73 C74 S3 126.6(8) . . ?
C76 C74 S3 117.6(8) . . ?
S3 C75 H75A 109.5 . . ?
S3 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
S3 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 C77 122.3(10) . . ?
C74 C76 H76A 118.8 . . ?
C77 C76 H76A 118.8 . . ?
C72 C77 C76 119.2(9) . . ?
C72 C77 C78 126.2(10) . . ?
C76 C77 C78 114.4(9) . . ?
N1 C78 C77 124.3(10) . . ?
N1 C78 H78A 117.9 . . ?
C77 C78 H78A 117.9 . . ?
C84 C79 C80 121.9(10) . . ?
C84 C79 N1 115.5(9) . . ?
C80 C79 N1 122.6(10) . . ?
C81 C80 C79 119.0(11) . . ?
C81 C80 H80A 120.5 . . ?
C79 C80 H80A 120.5 . . ?
C82 C81 C80 119.3(10) . . ?
C82 C81 H81A 120.3 . . ?
C80 C81 H81A 120.4 . . ?
C81 C82 C83 121.5(10) . . ?
C81 C82 H82A 119.2 . . ?
C83 C82 H82A 119.2 . . ?
C82 C83 C84 120.8(11) . . ?
C82 C83 H83A 119.6 . . ?
C84 C83 H83A 119.6 . . ?
O17 C84 C83 122.5(10) . . ?
O17 C84 C79 119.9(9) . . ?
C83 C84 C79 117.5(10) . . ?
N2 C85 C86 176.2(15) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N5 C87 C88 179.8(15) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N6 C89 C90 176.0(17) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N3I C91 C92 178.4(12) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C98 120.0 . . ?
C94 C93 C99 123.0(12) . . ?
C98 C93 C99 116.9(12) . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94A 120.0 . . ?
C95 C94 H94A 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95A 120.0 . . ?
C94 C95 H95A 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96A 120.0 . . ?
C95 C96 H96A 120.0 . . ?
C96 C97 C98 120.0 . . ?
C96 C97 H97A 120.0 . . ?
C98 C97 H97A 120.0 . . ?
C97 C98 C93 120.0 . . ?
C97 C98 H98A 120.0 . . ?
C93 C98 H98A 120.0 . . ?
N13 C99 C93 178(3) . . ?
C101 C100 C105 120.0 . . ?
C101 C100 C106 120.8(8) . . ?
C105 C100 C106 119.1(8) . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H10A 120.0 . . ?
C100 C101 H10A 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H10B 120.0 . . ?
C103 C102 H10B 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H10C 120.0 . . ?
C102 C103 H10C 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H10D 120.0 . . ?
C105 C104 H10D 120.0 . . ?
C104 C105 C100 120.0 . . ?
C104 C105 H10E 120.0 . . ?
C100 C105 H10E 120.0 . . ?
N14 C106 C100 174.9(14) . . ?
C108 C107 H10F 109.5 . . ?
C108 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
C108 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
N15 C108 C107 177(2) . . ?
C78 N1 C79 123.5(9) . . ?
C78 N1 Ni2 125.7(7) . . ?
C79 N1 Ni2 109.9(6) . . ?
C85 N2 Ni6 172.7(10) . . ?
C49 N4 C48 123.4(9) . . ?
C49 N4 Ni3 125.7(8) . . ?
C48 N4 Ni3 110.8(6) . . ?
C87 N5 Ni8 172.4(11) . . ?
C89 N6 Ni2 177.4(11) . . ?
C57 N7 C58 121.6(9) . . ?
C57 N7 Ni7 126.6(8) . . ?
C58 N7 Ni7 111.7(6) . . ?
C7 N8 C6 124.3(9) . . ?
C7 N8 Ni6 124.1(8) . . ?
C6 N8 Ni6 111.0(6) . . ?
C70 N9 C69 123.1(9) . . ?
C70 N9 Ni5 127.3(7) . . ?
C69 N9 Ni5 109.4(7) . . ?
C15 N10 C16 122.6(9) . . ?
C15 N10 Ni1 125.8(8) . . ?
C16 N10 Ni1 111.3(6) . . ?
C28 N11 C27 121.6(9) . . ?
C28 N11 Ni4 126.8(7) . . ?
C27 N11 Ni4 111.3(7) . . ?
C36 N12 C37 121.4(10) . . ?
C36 N12 Ni8 124.5(8) . . ?
C37 N12 Ni8 113.6(8) . . ?
O23 N16 O21 119.5(12) . . ?
O23 N16 O22 123.1(11) . . ?
O21 N16 O22 117.3(11) . . ?
O26 N17 O25 120.2(10) . . ?
O26 N17 O24 119.6(10) . . ?
O25 N17 O24 120.2(11) . . ?
C91 N3I Ni3 178.0(9) . . ?
C35 O1 Ni8 127.7(6) . . ?
C35 O1 Ni4 131.4(6) . . ?
Ni8 O1 Ni4 100.4(3) . . ?
C64 O2 Ni7 127.5(6) . . ?
C64 O2 Ni5 108.8(6) . . ?
Ni7 O2 Ni5 96.8(3) . . ?
C1 O3 Ni6 110.9(6) . . ?
C1 O3 Ni2 119.6(6) . . ?
Ni6 O3 Ni2 95.2(3) . . ?
C63 O4 Ni5 125.1(7) . . ?
C63 O4 Ni7 110.8(6) . . ?
Ni5 O4 Ni7 96.3(3) . . ?
Ni5 O5 H5KA 109.0 . . ?
Ni5 O5 H5KC 109.1 . . ?
H5KA O5 H5KC 109.6 . . ?
Ni1 O6 H6KA 108.4 . . ?
Ni1 O6 H6KC 108.6 . . ?
H6KA O6 H6KC 109.6 . . ?
Ni4 O7 H7KA 108.6 . . ?
Ni4 O7 H7KC 108.4 . . ?
H7KA O7 H7KC 109.0 . . ?
C22 O8 Ni4 109.2(6) . . ?
C22 O8 Ni1 118.4(6) . . ?
Ni4 O8 Ni1 95.1(3) . . ?
Ni7 O9 H9KA 109.1 . . ?
Ni7 O9 H9KC 109.6 . . ?
H9KA O9 H9KC 107.4 . . ?
C14 O10 Ni6 127.4(7) . . ?
C14 O10 Ni1 132.2(7) . . ?
Ni6 O10 Ni1 100.4(3) . . ?
C72 O11 Ni2 127.8(6) . . ?
C72 O11 Ni5 132.3(6) . . ?
Ni2 O11 Ni5 99.9(3) . . ?
C56 O12 Ni3 128.9(7) . . ?
C56 O12 Ni7 130.2(7) . . ?
Ni3 O12 Ni7 100.7(3) . . ?
Ni8 O13 Ni4 95.3(3) . . ?
Ni8 O13 H13A 132.6 . . ?
Ni4 O13 H13A 132.1 . . ?
Ni2 O14 Ni5 95.1(3) . . ?
Ni2 O14 H14A 131.9 . . ?
Ni5 O14 H14A 133.0 . . ?
Ni6 O15 Ni1 96.6(3) . . ?
Ni6 O15 H15B 132.1 . . ?
Ni1 O15 H15B 131.3 . . ?
C21 O16 Ni1 109.4(6) . . ?
C21 O16 Ni4 118.1(6) . . ?
Ni1 O16 Ni4 96.1(3) . . ?
C84 O17 Ni2 110.1(6) . . ?
C84 O17 Ni6 116.8(6) . . ?
Ni2 O17 Ni6 94.6(3) . . ?
C43 O18 Ni3 109.9(6) . . ?
C43 O18 Ni8 117.3(7) . . ?
Ni3 O18 Ni8 94.9(3) . . ?
Ni3 O19 Ni7 95.5(3) . . ?
Ni3 O19 H19B 131.9 . . ?
Ni7 O19 H19B 132.5 . . ?
C42 O20 Ni8 109.1(7) . . ?
C42 O20 Ni3 116.8(8) . . ?
Ni8 O20 Ni3 93.5(3) . . ?
C53 S1 C52 102.1(6) . . ?
C31 S2 C32 103.0(6) . . ?
C74 S3 C75 105.8(7) . . ?
C10 S4 C11 102.2(7) . . ?

_refine_diff_density_max         2.166
_refine_diff_density_min         -2.111
_refine_diff_density_rms         0.211




####################################################################### 
# 
# 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_mon009_sq
_database_code_depnum_ccdc_archive 'CCDC 1440002'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-13 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         'C42 H36 N4 Ni O6, 4(C H4 O), 2(Cl)'
_chemical_formula_sum            'C44 H44 Cl2 N4 Ni O8'
_chemical_formula_weight         886.44

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   13.394(2)
_cell_length_b                   18.546(3)
_cell_length_c                   20.152(3)
_cell_angle_alpha                108.266(2)
_cell_angle_beta                 104.850(2)
_cell_angle_gamma                105.348(2)
_cell_volume                     4257.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9409
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.31

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.639
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm. 
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 30 seconds per frame. The 
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell 
constants were calculated from a set of strong reflections from
the actual data collection.  

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in ω with an
exposure time 10 sec per frame. This dataset was corrected for 
Lorentz and polarization effects. The absorption correction was
based on a fit of a spherical harmonic function to the empirical
transmission surface as sampled by multiple equivalent 
measurements using SADABS software.    
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61658
_diffrn_reflns_av_unetI/netI     0.1407
_diffrn_reflns_av_R_equivalents  0.1839
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.146
_diffrn_reflns_theta_max         28.807
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21986
_reflns_number_gt                16415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 The edge of a detector corresponds to a resolution of 0.71Å, however, the 
datasets have been truncated to obtain the statistically relevant resolution.

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

_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_refine_special_details          
;          ? 
The positions of all metal atoms were found by the direct methods.
The remaining atoms were located in an alternating series of least-squares
cycles and difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation
at idealized positions. The majority of H-atoms  were allowed to ride on the
 neighboring atoms with relative isotropic displacement coefficients. The
hydrogen atoms of solvent MeOH were fixed with AFIX 1 restraint. 

EADP restraints were applied to some pair of atoms in two independend clusters
found in asymnmetric unit of triclinic cell to obtain reasonable geometrical 
parameters and thermal displacement coefficients. 

As typical for this family of clusters,
the crystal structures have huge voids accessible for  solvents but not all
of them were objectively locatedon a difference Fourier map and refined. 
The SQUEEZE [A.L.Spek,J.Appl.Cryst. 2003, 36, 7-13] was applied to treat
 electron density of disordered and diffused solvents and observed electron
density was assigned to 4 CH₃OH solvent molecules per cell. Those 
molecules were included in proposed moiety formula, but were not included 
to calculations and summary formula.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1243P)²+9.2421P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21986
_refine_ls_number_parameters     1049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1924
_refine_ls_wR_factor_gt          0.1698
_refine_ls_goodness_of_fit_ref   0.745
_refine_ls_restrained_S_all      0.745
_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 0.82086(3) 0.27218(2) 0.57347(2) 0.01075(9) Uani 1 1 d . . . . .
Ni2 Ni 0.07126(3) 0.76191(2) 1.01680(2) 0.01228(9) Uani 1 1 d . . . . .
C1 C 0.9028(2) 0.35226(17) 0.48134(15) 0.0127(5) Uani 1 1 d . . . . .
C2 C 0.8967(2) 0.40041(17) 0.43771(16) 0.0136(5) Uani 1 1 d . . . . .
C3 C 0.8049(2) 0.42390(18) 0.41830(16) 0.0155(5) Uani 1 1 d . . . . .
H3 H 0.8051 0.4554 0.3891 0.019 Uiso 1 1 calc R U . . .
C4 C 0.9813(2) 0.42417(18) 0.41028(16) 0.0147(5) Uani 1 1 d . . . . .
H4 H 0.9751 0.4560 0.3817 0.018 Uiso 1 1 calc R U . . .
C5 C 1.0728(2) 0.40221(18) 0.42405(16) 0.0148(5) Uani 1 1 d . . . . .
C6 C 1.1661(3) 0.4288(2) 0.39717(17) 0.0182(6) Uani 1 1 d . . . . .
H6A H 1.1595 0.3826 0.3537 0.027 Uiso 1 1 calc R U . . .
H6B H 1.2380 0.4473 0.4378 0.027 Uiso 1 1 calc R U . . .
H6C H 1.1612 0.4739 0.3826 0.027 Uiso 1 1 calc R U . . .
C7 C 1.0759(2) 0.35210(18) 0.46309(16) 0.0146(5) Uani 1 1 d . . . . .
H7 H 1.1375 0.3354 0.4716 0.018 Uiso 1 1 calc R U . . .
C8 C 0.9941(2) 0.32500(18) 0.49050(15) 0.0132(5) Uani 1 1 d . . . . .
C9 C 1.0062(2) 0.26712(17) 0.52284(15) 0.0136(5) Uani 1 1 d . . . . .
H9 H 1.0704 0.2536 0.5255 0.016 Uiso 1 1 calc R U . . .
C10 C 0.9560(2) 0.17259(17) 0.57520(15) 0.0124(5) Uani 1 1 d . . . . .
C11 C 1.0236(3) 0.12946(18) 0.55781(17) 0.0168(6) Uani 1 1 d . . . . .
H11 H 1.0619 0.1390 0.5258 0.020 Uiso 1 1 calc R U . . .
C12 C 1.0345(3) 0.07223(19) 0.58776(18) 0.0195(6) Uani 1 1 d . . . . .
H12 H 1.0813 0.0435 0.5765 0.023 Uiso 1 1 calc R U . . .
C13 C 0.9783(3) 0.05674(19) 0.63339(17) 0.0192(6) Uani 1 1 d . . . . .
H13 H 0.9870 0.0180 0.6537 0.023 Uiso 1 1 calc R U . . .
C14 C 0.9087(3) 0.09797(19) 0.64973(17) 0.0175(6) Uani 1 1 d . . . . .
H14 H 0.8692 0.0872 0.6808 0.021 Uiso 1 1 calc R U . . .
C15 C 0.8977(2) 0.15466(17) 0.62033(15) 0.0130(5) Uani 1 1 d . . . . .
C16 C 0.9074(2) 0.43280(17) 0.70228(15) 0.0134(5) Uani 1 1 d . . . . .
C17 C 0.9733(3) 0.51244(18) 0.75267(16) 0.0155(5) Uani 1 1 d . . . . .
H17 H 1.0520 0.5314 0.7669 0.019 Uiso 1 1 calc R U . . .
C18 C 0.9229(3) 0.56470(19) 0.78240(16) 0.0174(6) Uani 1 1 d . . . . .
H18 H 0.9677 0.6197 0.8171 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8086(3) 0.53739(19) 0.76191(16) 0.0176(6) Uani 1 1 d . . . . .
H19 H 0.7753 0.5736 0.7827 0.021 Uiso 1 1 calc R U . . .
C20 C 0.7421(2) 0.45725(18) 0.71107(15) 0.0142(5) Uani 1 1 d . . . . .
H20 H 0.6634 0.4389 0.6967 0.017 Uiso 1 1 calc R U . . .
C21 C 0.7911(2) 0.40368(17) 0.68106(15) 0.0121(5) Uani 1 1 d . . . . .
C22 C 0.6351(2) 0.27966(18) 0.62273(15) 0.0141(5) Uani 1 1 d . . . . .
H22 H 0.6076 0.3048 0.6590 0.017 Uiso 1 1 calc R U . . .
C23 C 0.5646(2) 0.19716(18) 0.56718(16) 0.0143(5) Uani 1 1 d . . . . .
C24 C 0.4639(2) 0.16298(19) 0.57397(17) 0.0170(6) Uani 1 1 d . . . . .
H24 H 0.4504 0.1934 0.6160 0.020 Uiso 1 1 calc R U . . .
C25 C 0.3814(3) 0.08708(19) 0.52319(17) 0.0188(6) Uani 1 1 d . . . . .
C26 C 0.2719(3) 0.0578(2) 0.53251(19) 0.0232(7) Uani 1 1 d . . . . .
H26A H 0.2172 0.0719 0.5017 0.035 Uiso 1 1 calc R U . . .
H26B H 0.2821 0.0841 0.5855 0.035 Uiso 1 1 calc R U . . .
H26C H 0.2450 -0.0018 0.5164 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4040(3) 0.0438(2) 0.46275(17) 0.0208(6) Uani 1 1 d . . . . .
H27 H 0.3496 -0.0080 0.4266 0.025 Uiso 1 1 calc R U . . .
C28 C 0.5047(3) 0.07411(19) 0.45329(17) 0.0183(6) Uani 1 1 d . . . . .
C29 C 0.5899(2) 0.15213(18) 0.50570(15) 0.0136(5) Uani 1 1 d . . . . .
C30 C 0.5206(3) 0.0230(2) 0.39053(18) 0.0206(6) Uani 1 1 d . . . . .
H30 H 0.4616 -0.0280 0.3573 0.025 Uiso 1 1 calc R U . . .
C31 C 0.6327(3) -0.00640(19) 0.31517(16) 0.0180(6) Uani 1 1 d . . . . .
C32 C 0.5500(3) -0.0739(2) 0.25328(18) 0.0238(7) Uani 1 1 d . . . . .
H32 H 0.4746 -0.0897 0.2496 0.029 Uiso 1 1 calc R U . . .
C33 C 0.5791(3) -0.1181(2) 0.19686(19) 0.0254(7) Uani 1 1 d . . . . .
H33 H 0.5233 -0.1648 0.1546 0.030 Uiso 1 1 calc R U . . .
C34 C 0.6885(3) -0.0945(2) 0.20167(18) 0.0227(7) Uani 1 1 d . . . . .
H34 H 0.7074 -0.1250 0.1627 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7711(3) -0.0263(2) 0.26330(17) 0.0204(6) Uani 1 1 d . . . . .
H35 H 0.8460 -0.0098 0.2660 0.025 Uiso 1 1 calc R U . . .
C36 C 0.7434(3) 0.01789(19) 0.32109(17) 0.0182(6) Uani 1 1 d . . . . .
C37 C 0.6226(2) 0.42192(19) 0.41840(17) 0.0170(6) Uani 1 1 d . . . . .
C38 C 0.6030(3) 0.4591(3) 0.3692(2) 0.0339(9) Uani 1 1 d . . . . .
H38 H 0.6563 0.4750 0.3481 0.041 Uiso 1 1 calc R U . . .
C39 C 0.5043(3) 0.4730(3) 0.3511(2) 0.0357(9) Uani 1 1 d . . . . .
H39 H 0.4904 0.4989 0.3177 0.043 Uiso 1 1 calc R U . . .
C40 C 0.4267(3) 0.4493(2) 0.3814(2) 0.0268(7) Uani 1 1 d . . . . .
H40 H 0.3594 0.4586 0.3685 0.032 Uiso 1 1 calc R U . . .
C41 C 0.4461(3) 0.4121(2) 0.43045(19) 0.0226(7) Uani 1 1 d . . . . .
H41 H 0.3922 0.3960 0.4512 0.027 Uiso 1 1 calc R U . . .
C42 C 0.5445(3) 0.3981(2) 0.44942(18) 0.0210(6) Uani 1 1 d . . . . .
C43 C -0.0317(2) 0.46991(18) 0.90577(16) 0.0159(6) Uani 1 1 d . . . . .
H43 H -0.0480 0.4126 0.8875 0.019 Uiso 1 1 calc R U . . .
C44 C 0.0815(2) 0.52284(18) 0.93072(16) 0.0147(5) Uani 1 1 d . . . . .
C45 C 0.1157(2) 0.61023(17) 0.96284(15) 0.0124(5) Uani 1 1 d . . . . .
C46 C 0.2316(2) 0.65644(18) 0.98488(15) 0.0145(5) Uani 1 1 d . . . . .
C47 C 0.2834(2) 0.74450(18) 1.01741(15) 0.0132(5) Uani 1 1 d . . . . .
H47 H 0.3613 0.7676 1.0288 0.016 Uiso 1 1 calc R U . . .
C48 C 0.3039(2) 0.61479(19) 0.97363(17) 0.0169(6) Uani 1 1 d . . . . .
H48 H 0.3804 0.6465 0.9878 0.020 Uiso 1 1 calc R U . . .
C49 C 0.2699(3) 0.53008(19) 0.94301(18) 0.0191(6) Uani 1 1 d . . . . .
C50 C 0.3512(3) 0.4887(2) 0.9321(2) 0.0269(7) Uani 1 1 d . . . . .
H50A H 0.3511 0.4537 0.9598 0.040 Uiso 1 1 calc R U . . .
H50B H 0.4262 0.5303 0.9510 0.040 Uiso 1 1 calc R U . . .
H50C H 0.3291 0.4551 0.8784 0.040 Uiso 1 1 calc R U . . .
C51 C 0.1591(3) 0.48499(19) 0.92263(17) 0.0182(6) Uani 1 1 d . . . . .
H51 H 0.1340 0.4269 0.9026 0.022 Uiso 1 1 calc R U . . .
C52 C -0.2280(2) 0.44283(18) 0.88003(16) 0.0139(5) Uani 1 1 d . . . . .
C53 C -0.2664(3) 0.35776(18) 0.84212(17) 0.0167(6) Uani 1 1 d . . . . .
H53 H -0.2159 0.3322 0.8322 0.020 Uiso 1 1 calc R U . . .
C54 C -0.3782(3) 0.31065(19) 0.81906(17) 0.0197(6) Uani 1 1 d . . . . .
H54 H -0.4046 0.2528 0.7930 0.024 Uiso 1 1 calc R U . . .
C55 C -0.4517(3) 0.3484(2) 0.83420(19) 0.0232(7) Uani 1 1 d . . . . .
H55 H -0.5277 0.3159 0.8206 0.028 Uiso 1 1 calc R U . . .
C56 C -0.4147(3) 0.4334(2) 0.86912(19) 0.0234(7) Uani 1 1 d . . . . .
H56 H -0.4661 0.4587 0.8775 0.028 Uiso 1 1 calc R U . . .
C57 C -0.3031(3) 0.48131(19) 0.89178(17) 0.0183(6) Uani 1 1 d . . . . .
C58 C -0.0134(2) 0.74076(18) 1.13271(16) 0.0156(6) Uani 1 1 d . . . . .
C59 C -0.0237(3) 0.7297(2) 1.19590(17) 0.0200(6) Uani 1 1 d . . . . .
H59 H 0.0361 0.7257 1.2301 0.024 Uiso 1 1 calc R U . . .
C60 C -0.1216(3) 0.7243(2) 1.20931(18) 0.0238(7) Uani 1 1 d . . . . .
H60 H -0.1290 0.7170 1.2527 0.029 Uiso 1 1 calc R U . . .
C61 C -0.2088(3) 0.7299(2) 1.15855(18) 0.0247(7) Uani 1 1 d . . . . .
H61 H -0.2752 0.7275 1.1681 0.030 Uiso 1 1 calc R U . . .
C62 C -0.2000(3) 0.7387(2) 1.09463(17) 0.0200(6) Uani 1 1 d . . . . .
H62 H -0.2609 0.7411 1.0600 0.024 Uiso 1 1 calc R U . . .
C63 C -0.1017(2) 0.74403(18) 1.08036(16) 0.0155(6) Uani 1 1 d . . . . .
C64 C -0.1569(2) 0.75896(18) 0.96614(17) 0.0162(6) Uani 1 1 d . . . . .
H64 H -0.2232 0.7592 0.9748 0.019 Uiso 1 1 calc R U . . .
C65 C -0.1491(2) 0.76676(18) 0.89826(16) 0.0148(5) Uani 1 1 d . . . . .
C66 C -0.2440(3) 0.7686(2) 0.85076(17) 0.0193(6) Uani 1 1 d . . . . .
H66 H -0.3054 0.7666 0.8665 0.023 Uiso 1 1 calc R U . . .
C67 C -0.2543(3) 0.7732(2) 0.78157(18) 0.0213(6) Uani 1 1 d . . . . .
C68 C -0.3605(3) 0.7733(3) 0.73315(19) 0.0306(8) Uani 1 1 d . . . . .
H68A H -0.3515 0.7798 0.6884 0.046 Uiso 1 1 calc R U . . .
H68B H -0.3775 0.8188 0.7618 0.046 Uiso 1 1 calc R U . . .
H68C H -0.4218 0.7214 0.7178 0.046 Uiso 1 1 calc R U . . .
C69 C -0.1643(3) 0.7765(2) 0.76017(18) 0.0210(6) Uani 1 1 d . . . . .
H69 H -0.1689 0.7794 0.7133 0.025 Uiso 1 1 calc R U . . .
C70 C -0.0649(2) 0.77574(19) 0.80553(16) 0.0163(6) Uani 1 1 d . . . . .
C71 C -0.0538(2) 0.77146(17) 0.87690(16) 0.0137(5) Uani 1 1 d . . . . .
C72 C 0.0202(2) 0.77798(19) 0.77603(17) 0.0169(6) Uani 1 1 d . . . . .
H72 H 0.0051 0.7802 0.7281 0.020 Uiso 1 1 calc R U . . .
C73 C 0.2023(2) 0.77883(18) 0.77690(16) 0.0155(6) Uani 1 1 d . . . . .
C74 C 0.1942(3) 0.79431(19) 0.71286(17) 0.0178(6) Uani 1 1 d . . . . .
H74 H 0.1323 0.8056 0.6897 0.021 Uiso 1 1 calc R U . . .
C75 C 0.2763(3) 0.7933(2) 0.68292(17) 0.0189(6) Uani 1 1 d . . . . .
H75 H 0.2712 0.8043 0.6395 0.023 Uiso 1 1 calc R U . . .
C76 C 0.3659(3) 0.7761(2) 0.71641(17) 0.0195(6) Uani 1 1 d . . . . .
H76 H 0.4212 0.7743 0.6951 0.023 Uiso 1 1 calc R U . . .
C77 C 0.3756(3) 0.7616(2) 0.78064(18) 0.0211(6) Uani 1 1 d . . . . .
H77 H 0.4372 0.7495 0.8030 0.025 Uiso 1 1 calc R U . . .
C78 C 0.2950(3) 0.76456(19) 0.81258(17) 0.0181(6) Uani 1 1 d . . . . .
C79 C 0.2911(3) 0.88080(18) 1.05850(16) 0.0171(6) Uani 1 1 d . . . . .
C80 C 0.3967(3) 0.9195(2) 1.05936(19) 0.0236(7) Uani 1 1 d . . . . .
H80 H 0.4378 0.8877 1.0429 0.028 Uiso 1 1 calc R U . . .
C81 C 0.4417(3) 1.0039(2) 1.0841(2) 0.0311(8) Uani 1 1 d . . . . .
H81 H 0.5142 1.0299 1.0856 0.037 Uiso 1 1 calc R U . . .
C82 C 0.3810(3) 1.0508(2) 1.1067(2) 0.0335(8) Uani 1 1 d . . . . .
H82 H 0.4116 1.1086 1.1226 0.040 Uiso 1 1 calc R U . . .
C83 C 0.2759(3) 1.0134(2) 1.1061(2) 0.0265(7) Uani 1 1 d . . . . .
H83 H 0.2351 1.0455 1.1223 0.032 Uiso 1 1 calc R U . . .
C84 C 0.2315(3) 0.92959(19) 1.08168(17) 0.0184(6) Uani 1 1 d . . . . .
C90 C 0.5099(5) 0.4112(3) 0.1667(3) 0.0578(14) Uani 1 1 d . . . . .
H90A H 0.5797 0.4058 0.1638 0.087 Uiso 1 1 calc R U . . .
H90B H 0.4810 0.3790 0.1927 0.087 Uiso 1 1 calc R U . . .
H90C H 0.5238 0.4690 0.1945 0.087 Uiso 1 1 calc R U . . .
C91 C 0.7748(4) 1.0083(3) 0.0902(3) 0.0398(9) Uani 1 1 d . . . . .
H91A H 0.7363 1.0065 0.1253 0.060 Uiso 1 1 calc R U . . .
H91B H 0.7308 1.0177 0.0491 0.060 Uiso 1 1 calc R U . . .
H91C H 0.8483 1.0528 0.1167 0.060 Uiso 1 1 calc R U . . .
C92 C 0.3123(4) 0.3085(3) 0.6783(2) 0.0462(11) Uani 1 1 d . . . . .
H92A H 0.3813 0.2987 0.6810 0.069 Uiso 1 1 calc R U . . .
H92B H 0.2516 0.2569 0.6645 0.069 Uiso 1 1 calc R U . . .
H92C H 0.3224 0.3481 0.7275 0.069 Uiso 1 1 calc R U . . .
C93 C 0.3262(4) 0.2503(3) 0.4806(3) 0.0527(12) Uani 1 1 d . . . . .
H93A H 0.2820 0.2712 0.4502 0.079 Uiso 1 1 calc R U . . .
H93B H 0.2784 0.2160 0.4974 0.079 Uiso 1 1 calc R U . . .
H93C H 0.3580 0.2176 0.4503 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.45059(6) 0.21679(5) 0.02691(5) 0.02324(16) Uani 1 1 d . . . . .
Cl2 Cl 0.18501(7) 0.45664(5) 0.69788(5) 0.02686(18) Uani 1 1 d . . . . .
Cl3 Cl 0.72385(6) 0.15741(5) 0.73723(4) 0.01818(15) Uani 1 1 d . . . . .
Cl4 Cl 0.03834(7) 0.14641(5) 0.36619(4) 0.02168(16) Uani 1 1 d . . . . .
N1 N 0.9380(2) 0.23191(15) 0.54855(13) 0.0139(2) Uani 1 1 d . . . . .
N2 N 0.7318(2) 0.32173(15) 0.62701(13) 0.0139(2) Uani 1 1 d . . . . .
N3 N 0.6108(2) 0.04192(15) 0.37602(13) 0.0139(2) Uani 1 1 d . . . . .
N4 N 0.7195(2) 0.40434(15) 0.43862(13) 0.0139(2) Uani 1 1 d . . . . .
N5 N -0.0826(2) 0.75178(15) 1.01591(13) 0.0138(5) Uani 1 1 d . . . . .
N6 N 0.2335(2) 0.79506(15) 1.03247(13) 0.0142(5) Uani 1 1 d . . . . .
N7 N 0.1183(2) 0.77734(16) 0.80842(14) 0.0152(5) Uani 1 1 d . . . . .
N8 N -0.1147(2) 0.49379(15) 0.90601(13) 0.0140(5) Uani 1 1 d . . . . .
O1 O 0.82616(17) 0.33474(13) 0.50892(11) 0.0149(3) Uani 1 1 d . . . . .
O2 O 0.83257(17) 0.19910(13) 0.63511(11) 0.0149(3) Uani 1 1 d . . . . .
O3 O 0.94871(17) 0.37624(13) 0.66993(11) 0.0156(4) Uani 1 1 d . . . . .
O4 O 0.68238(17) 0.17764(13) 0.49549(11) 0.0150(4) Uani 1 1 d . . . . .
O5 O 0.81894(18) 0.08386(14) 0.38398(12) 0.0211(5) Uani 1 1 d . . . . .
H5 H 0.8787 0.1006 0.3773 0.032 Uiso 1 1 calc R U . . .
O6 O 0.5732(2) 0.3654(2) 0.49919(17) 0.0375(7) Uani 1 1 d . . . . .
H6 H 0.5161 0.3410 0.5054 0.056 Uiso 1 1 calc R U . . .
O7 O 0.04145(17) 0.64208(12) 0.96994(11) 0.0140(4) Uani 1 1 d . . . . .
O8 O 0.08316(17) 0.74700(13) 1.11862(11) 0.0169(4) Uani 1 1 d . . . . .
O9 O 0.03833(17) 0.77154(13) 0.91688(11) 0.0155(4) Uani 1 1 d . . . . .
O10 O 0.12725(18) 0.88816(13) 1.07733(13) 0.0206(5) Uani 1 1 d . . . . .
H10 H 0.0847 0.9143 1.0996 0.025 Uiso 1 1 calc R U . . .
O11 O -0.26051(19) 0.56427(14) 0.92612(14) 0.0243(5) Uani 1 1 d . . . . .
H11A H -0.3130 0.5815 0.9196 0.036 Uiso 1 1 d . U . . .
O12 O 0.3004(2) 0.75306(17) 0.87668(13) 0.0282(5) Uani 1 1 d . . . . .
H12A H 0.3653 0.7567 0.8989 0.042 Uiso 1 1 d . U . . .
O13 O 0.4314(2) 0.38240(16) 0.09361(15) 0.0299(6) Uani 1 1 d . . . . .
H13A H 0.4173 0.3321 0.0710 0.045 Uiso 1 1 d . U . . .
O14 O 0.7879(2) 0.93230(16) 0.06038(16) 0.0343(6) Uani 1 1 d . . . . .
H14A H 0.7248 0.8937 0.0404 0.051 Uiso 1 1 d . U . . .
O15 O 0.2862(3) 0.3395(2) 0.6247(2) 0.0542(9) Uani 1 1 d . . . . .
H15 H 0.2500 0.3690 0.6363 0.081 Uiso 1 1 d . U . . .
O16 O 0.4091(3) 0.3136(2) 0.54096(18) 0.0432(7) Uani 1 1 d . . . . .
H16 H 0.3824 0.3358 0.5721 0.030 Uiso 1 1 d . . . . .
H8N H -0.1015 0.5439 0.9242 0.030 Uiso 1 1 d . . . . .
H7N H 0.1294 0.7696 0.8385 0.030 Uiso 1 1 d . . . . .
H3N H 0.6609 0.0870 0.4068 0.030 Uiso 1 1 d . . . . .
H3O H 1.0214 0.4076 0.6831 0.030 Uiso 1 1 d . . . . .
H8O H 0.1338 0.7700 1.1580 0.030 Uiso 1 1 d . . . . .
H2O H 0.8018 0.1852 0.6503 0.030 Uiso 1 1 d . . . . .
H4N H 0.7280 0.3754 0.4681 0.030 Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.998(2) . ?
Ni1 O4 2.010(2) . ?
Ni1 N2 2.013(2) . ?
Ni1 N1 2.014(2) . ?
Ni1 O2 2.115(2) . ?
Ni1 O3 2.151(2) . ?
Ni2 N6 2.004(2) . ?
Ni2 O7 2.003(2) . ?
Ni2 N5 2.014(2) . ?
Ni2 O9 2.023(2) . ?
Ni2 O10 2.084(2) . ?
Ni2 O8 2.127(2) . ?
C1 O1 1.303(3) . ?
C1 C8 1.433(4) . ?
C1 C2 1.439(4) . ?
C2 C3 1.413(4) . ?
C2 C4 1.411(4) . ?
C3 N4 1.312(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C7 1.395(4) . ?
C5 C6 1.512(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.397(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.442(4) . ?
C9 N1 1.292(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(4) . ?
C10 C15 1.401(4) . ?
C10 N1 1.415(4) . ?
C11 C12 1.396(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 O2 1.374(3) . ?
C16 O3 1.377(3) . ?
C16 C17 1.379(4) . ?
C16 C21 1.403(4) . ?
C17 C18 1.394(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(4) . ?
C20 H20 0.9500 . ?
C21 N2 1.417(4) . ?
C22 N2 1.288(4) . ?
C22 C23 1.451(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(4) . ?
C23 C29 1.436(4) . ?
C24 C25 1.394(4) . ?
C24 H24 0.9500 . ?
C25 C27 1.387(4) . ?
C25 C26 1.505(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.404(4) . ?
C27 H27 0.9500 . ?
C28 C30 1.427(4) . ?
C28 C29 1.436(4) . ?
C29 O4 1.297(3) . ?
C30 N3 1.300(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(4) . ?
C31 C36 1.391(4) . ?
C31 N3 1.424(3) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(4) . ?
C35 H35 0.9500 . ?
C36 O5 1.357(4) . ?
C37 C38 1.385(5) . ?
C37 C42 1.394(4) . ?
C37 N4 1.412(4) . ?
C38 C39 1.393(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(4) . ?
C41 H41 0.9500 . ?
C42 O6 1.353(4) . ?
C43 N8 1.301(4) . ?
C43 C44 1.425(4) . ?
C43 H43 0.9500 . ?
C44 C51 1.415(4) . ?
C44 C45 1.433(4) . ?
C45 O7 1.300(3) . ?
C45 C46 1.430(4) . ?
C46 C48 1.408(4) . ?
C46 C47 1.440(4) . ?
C47 N6 1.295(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(4) . ?
C48 H48 0.9500 . ?
C49 C51 1.373(4) . ?
C49 C50 1.512(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C52 C57 1.405(4) . ?
C52 C53 1.397(4) . ?
C52 N8 1.411(4) . ?
C53 C54 1.384(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.393(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(4) . ?
C56 H56 0.9500 . ?
C57 O11 1.355(4) . ?
C58 O8 1.377(3) . ?
C58 C59 1.387(4) . ?
C58 C63 1.398(4) . ?
C59 C60 1.390(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.391(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.378(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.404(4) . ?
C62 H62 0.9500 . ?
C63 N5 1.429(4) . ?
C64 N5 1.287(4) . ?
C64 C65 1.446(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.398(4) . ?
C65 C71 1.438(4) . ?
C66 C67 1.397(4) . ?
C66 H66 0.9500 . ?
C67 C69 1.374(4) . ?
C67 C68 1.506(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.415(4) . ?
C69 H69 0.9500 . ?
C70 C72 1.412(4) . ?
C70 C71 1.437(4) . ?
C71 O9 1.288(3) . ?
C72 N7 1.314(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.392(4) . ?
C73 C78 1.402(4) . ?
C73 N7 1.424(4) . ?
C74 C75 1.386(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.385(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.384(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.397(4) . ?
C77 H77 0.9500 . ?
C78 O12 1.361(4) . ?
C79 C80 1.400(4) . ?
C79 C84 1.408(4) . ?
C79 N6 1.421(4) . ?
C80 C81 1.386(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.393(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.390(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.376(5) . ?
C83 H83 0.9500 . ?
C84 O10 1.369(4) . ?
C90 O13 1.406(5) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 O14 1.425(4) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 O15 1.386(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 O16 1.346(6) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N3 H3N 0.8357 . ?
N4 H4N 0.9227 . ?
N7 H7N 0.6557 . ?
N8 H8N 0.8348 . ?
O2 H2O 0.6226 . ?
O3 H3O 0.9095 . ?
O5 H5 0.8400 . ?
O6 H6 0.8400 . ?
O8 H8O 0.7938 . ?
O10 H10 0.9500 . ?
O11 H11A 0.8436 . ?
O12 H12A 0.8423 . ?
O13 H13A 0.8421 . ?
O14 H14A 0.8447 . ?
O15 H15 0.8414 . ?
O16 H16 0.8498 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O4 93.61(9) . . ?
O1 Ni1 N2 97.26(9) . . ?
O4 Ni1 N2 91.68(9) . . ?
O1 Ni1 N1 92.28(9) . . ?
O4 Ni1 N1 99.96(9) . . ?
N2 Ni1 N1 164.47(10) . . ?
O1 Ni1 O2 171.05(8) . . ?
O4 Ni1 O2 87.17(9) . . ?
N2 Ni1 O2 91.63(9) . . ?
N1 Ni1 O2 78.81(9) . . ?
O1 Ni1 O3 91.53(9) . . ?
O4 Ni1 O3 168.63(8) . . ?
N2 Ni1 O3 77.61(9) . . ?
N1 Ni1 O3 89.95(9) . . ?
O2 Ni1 O3 89.33(8) . . ?
N6 Ni2 O7 93.28(9) . . ?
N6 Ni2 N5 168.52(10) . . ?
O7 Ni2 N5 97.74(9) . . ?
N6 Ni2 O9 89.83(9) . . ?
O7 Ni2 O9 93.15(8) . . ?
N5 Ni2 O9 92.75(9) . . ?
N6 Ni2 O10 79.25(9) . . ?
O7 Ni2 O10 170.51(9) . . ?
N5 Ni2 O10 89.45(9) . . ?
O9 Ni2 O10 92.67(9) . . ?
N6 Ni2 O8 97.63(9) . . ?
O7 Ni2 O8 86.32(8) . . ?
N5 Ni2 O8 79.95(9) . . ?
O9 Ni2 O8 172.53(8) . . ?
O10 Ni2 O8 88.88(9) . . ?
O1 C1 C8 123.8(3) . . ?
O1 C1 C2 119.5(2) . . ?
C8 C1 C2 116.6(2) . . ?
C3 C2 C4 116.9(3) . . ?
C3 C2 C1 122.0(3) . . ?
C4 C2 C1 121.1(3) . . ?
N4 C3 C2 123.2(3) . . ?
N4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C5 C4 C2 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
C2 C4 H4 119.2 . . ?
C4 C5 C7 117.3(3) . . ?
C4 C5 C6 122.6(3) . . ?
C7 C5 C6 120.1(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 C8 124.1(3) . . ?
C5 C7 H7 117.9 . . ?
C8 C7 H7 117.9 . . ?
C7 C8 C1 119.0(3) . . ?
C7 C8 C9 115.9(2) . . ?
C1 C8 C9 125.0(2) . . ?
N1 C9 C8 126.1(3) . . ?
N1 C9 H9 117.0 . . ?
C8 C9 H9 117.0 . . ?
C11 C10 C15 118.5(3) . . ?
C11 C10 N1 125.1(2) . . ?
C15 C10 N1 116.4(2) . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
O2 C15 C14 122.8(2) . . ?
O2 C15 C10 115.5(2) . . ?
C14 C15 C10 121.6(2) . . ?
O3 C16 C17 123.8(3) . . ?
O3 C16 C21 115.1(2) . . ?
C17 C16 C21 121.1(2) . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 118.9(3) . . ?
C16 C21 N2 116.1(2) . . ?
C20 C21 N2 125.0(3) . . ?
N2 C22 C23 125.5(2) . . ?
N2 C22 H22 117.2 . . ?
C23 C22 H22 117.2 . . ?
C24 C23 C29 119.6(3) . . ?
C24 C23 C22 115.7(2) . . ?
C29 C23 C22 124.6(3) . . ?
C23 C24 C25 124.4(3) . . ?
C23 C24 H24 117.8 . . ?
C25 C24 H24 117.8 . . ?
C27 C25 C24 116.4(3) . . ?
C27 C25 C26 123.0(3) . . ?
C24 C25 C26 120.5(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C28 122.0(3) . . ?
C25 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C30 117.2(3) . . ?
C27 C28 C29 121.6(3) . . ?
C30 C28 C29 121.2(3) . . ?
O4 C29 C28 119.8(2) . . ?
O4 C29 C23 124.4(3) . . ?
C28 C29 C23 115.9(3) . . ?
N3 C30 C28 124.0(3) . . ?
N3 C30 H30 118.0 . . ?
C28 C30 H30 118.0 . . ?
C32 C31 C36 121.2(3) . . ?
C32 C31 N3 122.9(3) . . ?
C36 C31 N3 115.9(3) . . ?
C31 C32 C33 119.0(3) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
O5 C36 C35 123.6(3) . . ?
O5 C36 C31 117.3(3) . . ?
C35 C36 C31 119.1(3) . . ?
C38 C37 C42 120.7(3) . . ?
C38 C37 N4 122.9(3) . . ?
C42 C37 N4 116.4(3) . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
O6 C42 C41 124.4(3) . . ?
O6 C42 C37 116.3(3) . . ?
C41 C42 C37 119.3(3) . . ?
N8 C43 C44 125.2(3) . . ?
N8 C43 H43 117.4 . . ?
C44 C43 H43 117.4 . . ?
C43 C44 C51 116.8(3) . . ?
C43 C44 C45 121.8(3) . . ?
C51 C44 C45 121.4(3) . . ?
O7 C45 C46 124.6(3) . . ?
O7 C45 C44 119.1(3) . . ?
C46 C45 C44 116.3(2) . . ?
C48 C46 C45 119.3(3) . . ?
C48 C46 C47 115.2(3) . . ?
C45 C46 C47 125.5(3) . . ?
N6 C47 C46 125.9(3) . . ?
N6 C47 H47 117.1 . . ?
C46 C47 H47 117.1 . . ?
C49 C48 C46 123.8(3) . . ?
C49 C48 H48 118.1 . . ?
C46 C48 H48 118.1 . . ?
C51 C49 C48 117.5(3) . . ?
C51 C49 C50 121.0(3) . . ?
C48 C49 C50 121.5(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 C44 121.6(3) . . ?
C49 C51 H51 119.2 . . ?
C44 C51 H51 119.2 . . ?
C57 C52 C53 120.3(3) . . ?
C57 C52 N8 117.2(3) . . ?
C53 C52 N8 122.5(3) . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 119.7(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.5(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 120.3(3) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
O11 C57 C56 123.9(3) . . ?
O11 C57 C52 117.0(3) . . ?
C56 C57 C52 119.1(3) . . ?
O8 C58 C59 121.1(3) . . ?
O8 C58 C63 117.9(3) . . ?
C59 C58 C63 121.0(3) . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C61 119.3(3) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C62 C61 C60 120.9(3) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C63 120.4(3) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C58 C63 C62 118.3(3) . . ?
C58 C63 N5 115.7(3) . . ?
C62 C63 N5 126.0(3) . . ?
N5 C64 C65 126.3(3) . . ?
N5 C64 H64 116.8 . . ?
C65 C64 H64 116.8 . . ?
C66 C65 C71 119.4(3) . . ?
C66 C65 C64 115.4(3) . . ?
C71 C65 C64 125.2(3) . . ?
C65 C66 C67 124.1(3) . . ?
C65 C66 H66 118.0 . . ?
C67 C66 H66 118.0 . . ?
C69 C67 C66 117.0(3) . . ?
C69 C67 C68 122.4(3) . . ?
C66 C67 C68 120.6(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 C70 122.2(3) . . ?
C67 C69 H69 118.9 . . ?
C70 C69 H69 118.9 . . ?
C69 C70 C72 116.3(3) . . ?
C69 C70 C71 121.0(3) . . ?
C72 C70 C71 122.7(3) . . ?
O9 C71 C65 124.5(3) . . ?
O9 C71 C70 119.2(2) . . ?
C65 C71 C70 116.3(3) . . ?
N7 C72 C70 126.3(3) . . ?
N7 C72 H72 116.9 . . ?
C70 C72 H72 116.9 . . ?
C74 C73 C78 120.2(3) . . ?
C74 C73 N7 121.8(3) . . ?
C78 C73 N7 118.0(3) . . ?
C73 C74 C75 120.0(3) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C74 119.9(3) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 120.7(3) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 H76 119.7 . . ?
C76 C77 C78 120.0(3) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
O12 C78 C77 123.3(3) . . ?
O12 C78 C73 117.5(3) . . ?
C77 C78 C73 119.1(3) . . ?
C80 C79 C84 118.3(3) . . ?
C80 C79 N6 126.4(3) . . ?
C84 C79 N6 115.2(3) . . ?
C81 C80 C79 120.3(3) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C80 C81 C82 120.2(3) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C83 C82 C81 120.2(3) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C84 C83 C82 119.5(3) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
O10 C84 C83 122.9(3) . . ?
O10 C84 C79 115.7(3) . . ?
C83 C84 C79 121.4(3) . . ?
O13 C90 H90A 109.5 . . ?
O13 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
O13 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O14 C91 H91A 109.5 . . ?
O14 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O14 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O15 C92 H92A 109.5 . . ?
O15 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O15 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O16 C93 H93A 109.5 . . ?
O16 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O16 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C9 N1 C10 120.7(2) . . ?
C9 N1 Ni1 123.2(2) . . ?
C10 N1 Ni1 114.96(18) . . ?
C22 N2 C21 120.9(2) . . ?
C22 N2 Ni1 123.3(2) . . ?
C21 N2 Ni1 114.81(18) . . ?
C30 N3 C31 127.0(3) . . ?
C30 N3 H3N 115.0 . . ?
C31 N3 H3N 118.0 . . ?
C3 N4 C37 126.5(3) . . ?
C3 N4 H4N 112.1 . . ?
C37 N4 H4N 121.4 . . ?
C64 N5 C63 120.4(2) . . ?
C64 N5 Ni2 124.7(2) . . ?
C63 N5 Ni2 114.64(19) . . ?
C47 N6 C79 121.0(3) . . ?
C47 N6 Ni2 124.7(2) . . ?
C79 N6 Ni2 114.19(19) . . ?
C72 N7 C73 125.0(3) . . ?
C72 N7 H7N 121.2 . . ?
C73 N7 H7N 113.0 . . ?
C43 N8 C52 126.5(3) . . ?
C43 N8 H8N 118.8 . . ?
C52 N8 H8N 114.8 . . ?
C1 O1 Ni1 126.23(18) . . ?
C15 O2 Ni1 113.52(16) . . ?
C15 O2 H2O 111.5 . . ?
Ni1 O2 H2O 131.7 . . ?
C16 O3 Ni1 111.95(17) . . ?
C16 O3 H3O 102.6 . . ?
Ni1 O3 H3O 136.9 . . ?
C29 O4 Ni1 124.47(18) . . ?
C36 O5 H5 109.5 . . ?
C42 O6 H6 109.5 . . ?
C45 O7 Ni2 125.86(18) . . ?
C58 O8 Ni2 111.77(17) . . ?
C58 O8 H8O 107.6 . . ?
Ni2 O8 H8O 128.6 . . ?
C71 O9 Ni2 126.24(18) . . ?
C84 O10 Ni2 113.20(17) . . ?
C84 O10 H10 123.4 . . ?
Ni2 O10 H10 123.4 . . ?
C57 O11 H11A 109.2 . . ?
C78 O12 H12A 109.4 . . ?
C90 O13 H13A 108.8 . . ?
C91 O14 H14A 109.2 . . ?
C92 O15 H15 109.3 . . ?
C93 O16 H16 109.6 . . ?

_refine_diff_density_max         1.770
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.119




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mon010_sq
_database_code_depnum_ccdc_archive 'CCDC 1440003'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_mon010_sq           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Extremely weekly diffracted sample with high mosaisity. 
;
_vrf_PLAT413_mon010_sq           
;
PROBLEM: Short Inter XH3 .. XHn     H18C   ..  H21F    ..       1.83 Ang.  
RESPONSE: Distances involving hydrogen atom of Me group in disordered 
methanol solvent. Actual positions  of H-atoms can not be determined. 

;
_vrf_PLAT417_mon010_sq           
;
PROBLEM: Short Inter D-H..H-D       H3K    ..  H24     ..       0.89 Ang.  
RESPONSE: Distances involving hydrogen atom in disordered 
methanol solvent. Actual positions  of H-atoms can not be determined.
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C42 H36 N4 Ni O6, 2(N O3), 4(C H4 O) 
;
_chemical_formula_sum            'C44 H44 N6 Ni O14'
_chemical_formula_weight         939.56

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

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

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

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

_cell_length_a                   13.6631(8)
_cell_length_b                   55.396(3)
_cell_length_c                   17.4219(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.750(2)
_cell_angle_gamma                90
_cell_volume                     12910.1(13)
_cell_formula_units_Z            12
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6002
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      18.92

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             5880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.528
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?

_exptl_special_details           
; 
A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm. 
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 30 seconds per frame. The 
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell 
constants were calculated from a set of strong reflections from
the actual data collection.  

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in ω with an
exposure time 10 sec per frame. This dataset was corrected for 
Lorentz and polarization effects. The absorption correction was
based on a fit of a spherical harmonic function to the empirical
transmission surface as sampled by multiple equivalent 
measurements using SADABS software.    
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63976
_diffrn_reflns_av_unetI/netI     0.1080
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         0.735
_diffrn_reflns_theta_max         20.826
_diffrn_reflns_theta_full        20.826
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13531
_reflns_number_gt                10525
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_refine_special_details          
;          ? 
The positions of all metal atoms were found by the direct methods.
The remaining atoms were located in an alternating series of least-squares
cycles and difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation
at idealized positions. The majority of H-atoms  were allowed to ride on the
 neighboring atoms with relative isotropic displacement coefficients. The
hydrogen atoms of solvent and  MeOH ligand were fixed with AFIX 1 restraint. 

To obtain reasonable geometrical parameters and thermal displacement 
coefficients SIMU, DELU, DFIX, FLAT restraints were applied to some atoms
of all three independend  clusters found in asymnmetric unit of monoclinic
 cell and also to counter-ion and solvent molecules. 

As typical for this family of clusters,the crystal structures have huge
 voids accessible for  solvents but not all
of them were objectively locatedon a difference Fourier map and refined. 
The SQUEEZE [A.L.Spek,J.Appl.Cryst. 2003, 36, 7-13] was applied to treat
 electron density of disordered and diffused solvents and observed electron
density was assigned to 6 CH₃OH solvent molecules per cell. Those 
molecules were included in proposed moiety formula, but were not included 
to calculations and summary formula.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1201P)²+216.9637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13531
_refine_ls_number_parameters     1774
_refine_ls_number_restraints     1614
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.1170
_refine_ls_wR_factor_ref         0.3020
_refine_ls_wR_factor_gt          0.2855
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.008
_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 0.76554(11) 0.28339(3) 0.77168(9) 0.0250(4) Uani 1 1 d . . . . .
C1A C 1.0917(10) 0.2331(2) 0.9369(8) 0.0377(19) Uani 1 1 d . U . . .
C2A C 1.1897(10) 0.2257(2) 0.9592(8) 0.042(2) Uani 1 1 d . U . . .
H2A H 1.2387 0.2321 0.9331 0.050 Uiso 1 1 calc R U . . .
C3A C 1.2175(11) 0.2093(2) 1.0182(8) 0.046(2) Uani 1 1 d . U . . .
H3A H 1.2851 0.2042 1.0319 0.055 Uiso 1 1 calc R U . . .
C4A C 1.1505(10) 0.2004(3) 1.0567(8) 0.047(2) Uani 1 1 d . U . . .
H4A H 1.1719 0.1894 1.0985 0.056 Uiso 1 1 calc R U . . .
C5A C 1.0497(10) 0.2070(2) 1.0374(8) 0.043(2) Uani 1 1 d . U . . .
H5A H 1.0026 0.2001 1.0643 0.052 Uiso 1 1 calc R U . . .
C6A C 1.0192(10) 0.2241(2) 0.9766(7) 0.0366(17) Uani 1 1 d . U . . .
C7A C 0.8431(9) 0.2247(2) 0.9798(7) 0.0304(19) Uani 1 1 d . U . . .
H7A H 0.8551 0.2127 1.0196 0.036 Uiso 1 1 calc R U . . .
C8A C 0.7438(9) 0.2331(2) 0.9547(7) 0.0287(16) Uani 1 1 d . U . . .
C9A C 0.6702(9) 0.2228(2) 0.9901(7) 0.0293(18) Uani 1 1 d . U . . .
H9A H 0.6902 0.2113 1.0307 0.035 Uiso 1 1 calc R U . . .
C10A C 0.5698(9) 0.2286(2) 0.9686(7) 0.0299(18) Uani 1 1 d . U . . .
C11A C 0.4893(10) 0.2177(2) 1.0042(7) 0.037(3) Uani 1 1 d . U . . .
H11A H 0.4822 0.2006 0.9905 0.056 Uiso 1 1 calc R U . . .
H11B H 0.4260 0.2261 0.9842 0.056 Uiso 1 1 calc R U . . .
H11C H 0.5070 0.2194 1.0613 0.056 Uiso 1 1 calc R U . . .
C12A C 0.5478(9) 0.2467(2) 0.9113(7) 0.0284(18) Uani 1 1 d . U . . .
H12A H 0.4801 0.2518 0.8970 0.034 Uiso 1 1 calc R U . . .
C13A C 0.6144(9) 0.2577(2) 0.8743(7) 0.0275(16) Uani 1 1 d . U . . .
C14A C 0.7186(9) 0.2514(2) 0.8958(7) 0.0263(16) Uani 1 1 d . U . . .
C15A C 0.5733(10) 0.2756(2) 0.8167(7) 0.0300(19) Uani 1 1 d . U . . .
H15A H 0.5044 0.2793 0.8120 0.036 Uiso 1 1 calc R U . . .
C16A C 0.5708(9) 0.3046(2) 0.7149(7) 0.0328(17) Uani 1 1 d . U . . .
C17A C 0.4705(10) 0.3114(2) 0.7056(8) 0.036(2) Uani 1 1 d . U . . .
H17A H 0.4289 0.3043 0.7369 0.043 Uiso 1 1 calc R U . . .
C18A C 0.4328(10) 0.3287(2) 0.6500(8) 0.039(2) Uani 1 1 d . U . . .
H18A H 0.3646 0.3333 0.6429 0.046 Uiso 1 1 calc R U . . .
C19A C 0.4917(10) 0.3390(2) 0.6059(8) 0.040(2) Uani 1 1 d . U . . .
H19A H 0.4645 0.3508 0.5679 0.048 Uiso 1 1 calc R U . . .
C20A C 0.5882(10) 0.3328(2) 0.6151(8) 0.039(2) Uani 1 1 d . U . . .
H20A H 0.6288 0.3406 0.5844 0.047 Uiso 1 1 calc R U . . .
C21A C 0.6308(10) 0.3150(2) 0.6689(8) 0.0356(17) Uani 1 1 d . U . . .
C22A C 0.4402(9) 0.2323(2) 0.6125(7) 0.0319(18) Uani 1 1 d . U . . .
C23A C 0.3383(9) 0.2299(2) 0.5803(7) 0.034(2) Uani 1 1 d . U . . .
H23A H 0.2898 0.2371 0.6052 0.041 Uiso 1 1 calc R U . . .
C24A C 0.3092(10) 0.2169(2) 0.5121(7) 0.036(2) Uani 1 1 d . U . . .
H24A H 0.2403 0.2154 0.4890 0.044 Uiso 1 1 calc R U . . .
C25A C 0.3807(9) 0.2060(2) 0.4767(8) 0.037(2) Uani 1 1 d . U . . .
H25A H 0.3605 0.1966 0.4307 0.044 Uiso 1 1 calc R U . . .
C26A C 0.4816(9) 0.2090(2) 0.5090(7) 0.0331(19) Uani 1 1 d . U . . .
H26A H 0.5311 0.2020 0.4848 0.040 Uiso 1 1 calc R U . . .
C27A C 0.5085(9) 0.2223(2) 0.5764(7) 0.0298(17) Uani 1 1 d . U . . .
C28A C 0.6908(9) 0.2192(2) 0.5829(7) 0.0262(18) Uani 1 1 d . U . . .
H28A H 0.6794 0.2065 0.5456 0.031 Uiso 1 1 calc R U . . .
C29A C 0.7881(9) 0.2272(2) 0.6067(7) 0.0255(16) Uani 1 1 d . U . . .
C30A C 0.8620(9) 0.2165(2) 0.5711(7) 0.0264(18) Uani 1 1 d . U . . .
H30A H 0.8431 0.2036 0.5354 0.032 Uiso 1 1 calc R U . . .
C31A C 0.9600(9) 0.2241(2) 0.5857(7) 0.0266(18) Uani 1 1 d . U . . .
C32A C 1.0358(9) 0.2134(2) 0.5464(7) 0.031(3) Uani 1 1 d . U . . .
H32A H 1.0553 0.1975 0.5691 0.046 Uiso 1 1 calc R U . . .
H32B H 1.0946 0.2239 0.5538 0.046 Uiso 1 1 calc R U . . .
H32C H 1.0077 0.2116 0.4903 0.046 Uiso 1 1 calc R U . . .
C33A C 0.9871(9) 0.2432(2) 0.6394(6) 0.0252(18) Uani 1 1 d . U . . .
H33A H 1.0548 0.2484 0.6510 0.030 Uiso 1 1 calc R U . . .
C34A C 0.9182(9) 0.2549(2) 0.6761(7) 0.0242(16) Uani 1 1 d . U . . .
C35A C 0.8148(9) 0.2466(2) 0.6630(7) 0.0243(16) Uani 1 1 d . U . . .
C36A C 0.9593(9) 0.2743(2) 0.7289(7) 0.0267(18) Uani 1 1 d . U . . .
H36A H 1.0275 0.2783 0.7319 0.032 Uiso 1 1 calc R U . . .
C37A C 0.9606(9) 0.3051(2) 0.8225(7) 0.0307(17) Uani 1 1 d . U . . .
C38A C 1.0613(9) 0.3099(2) 0.8387(7) 0.034(2) Uani 1 1 d . U . . .
H38A H 1.1048 0.3007 0.8139 0.041 Uiso 1 1 calc R U . . .
C39A C 1.1005(10) 0.3282(2) 0.8915(7) 0.038(2) Uani 1 1 d . U . . .
H39A H 1.1702 0.3315 0.9026 0.046 Uiso 1 1 calc R U . . .
C40A C 1.0373(10) 0.3412(2) 0.9269(8) 0.040(2) Uani 1 1 d . U . . .
H40A H 1.0643 0.3536 0.9629 0.048 Uiso 1 1 calc R U . . .
C41A C 0.9357(10) 0.3371(2) 0.9124(8) 0.038(2) Uani 1 1 d . U . . .
H41A H 0.8928 0.3463 0.9376 0.046 Uiso 1 1 calc R U . . .
C42A C 0.8990(10) 0.3193(2) 0.8600(7) 0.0345(17) Uani 1 1 d . U . . .
O1A O 1.0576(6) 0.24856(16) 0.8772(5) 0.039(2) Uani 1 1 d . U . . .
H1A H 1.1048 0.2524 0.8553 0.059 Uiso 1 1 calc R U . . .
O2A O 0.7883(6) 0.26071(13) 0.8645(4) 0.0270(16) Uani 1 1 d . U . . .
O3A O 0.7264(6) 0.30739(15) 0.6777(5) 0.0377(18) Uani 1 1 d . U . . .
H3J H 0.7716 0.3125 0.6443 0.045 Uiso 1 1 d . U . . .
O4A O 0.4714(6) 0.24488(16) 0.6814(5) 0.040(2) Uani 1 1 d . U . . .
H4A1 H 0.5322 0.2484 0.6865 0.060 Uiso 1 1 calc R U . . .
O5A O 0.7469(6) 0.25566(13) 0.6965(4) 0.0249(16) Uani 1 1 d . U . . .
O6A O 0.7997(6) 0.31368(14) 0.8425(5) 0.0368(18) Uani 1 1 d . U . . .
H6J H 0.7492 0.3231 0.8612 0.044 Uiso 1 1 d . U . . .
Ni2 Ni 0.59765(11) 0.38982(3) 0.41907(8) 0.0249(4) Uani 1 1 d . . . . .
C1B C 0.8947(9) 0.3795(2) 0.2494(8) 0.0356(18) Uani 1 1 d . U . . .
C2B C 0.9908(10) 0.3770(2) 0.2389(8) 0.039(2) Uani 1 1 d . U . . .
H2B H 1.0431 0.3860 0.2705 0.047 Uiso 1 1 calc R U . . .
C3B C 1.0121(10) 0.3615(2) 0.1827(7) 0.037(2) Uani 1 1 d . U . . .
H3B H 1.0789 0.3600 0.1757 0.045 Uiso 1 1 calc R U . . .
C4B C 0.9383(9) 0.3483(2) 0.1372(8) 0.036(2) Uani 1 1 d . U . . .
H4B H 0.9538 0.3379 0.0980 0.044 Uiso 1 1 calc R U . . .
C5B C 0.8407(9) 0.3500(2) 0.1477(7) 0.0324(19) Uani 1 1 d . U . . .
H5B H 0.7894 0.3407 0.1164 0.039 Uiso 1 1 calc R U . . .
C6B C 0.8187(9) 0.3656(2) 0.2040(7) 0.0309(17) Uani 1 1 d . U . . .
C7B C 0.6378(8) 0.3603(2) 0.1723(7) 0.0235(18) Uani 1 1 d . U . . .
H7B H 0.6439 0.3512 0.1273 0.028 Uiso 1 1 calc R U . . .
C8B C 0.5416(8) 0.3636(2) 0.1875(6) 0.0227(16) Uani 1 1 d . U . . .
C9B C 0.4621(8) 0.3528(2) 0.1332(6) 0.0239(18) Uani 1 1 d . U . . .
H9B H 0.4768 0.3440 0.0901 0.029 Uiso 1 1 calc R U . . .
C10B C 0.3638(9) 0.3548(2) 0.1414(6) 0.0243(17) Uani 1 1 d . U . . .
C11B C 0.2786(9) 0.3450(2) 0.0821(7) 0.034(3) Uani 1 1 d . U . . .
H11D H 0.3044 0.3366 0.0408 0.051 Uiso 1 1 calc R U . . .
H11E H 0.2351 0.3583 0.0590 0.051 Uiso 1 1 calc R U . . .
H11F H 0.2403 0.3336 0.1075 0.051 Uiso 1 1 calc R U . . .
C12B C 0.3486(9) 0.3670(2) 0.2077(6) 0.0238(18) Uani 1 1 d . U . . .
H12B H 0.2817 0.3685 0.2145 0.029 Uiso 1 1 calc R U . . .
C13B C 0.4227(9) 0.3772(2) 0.2647(7) 0.0243(16) Uani 1 1 d . U . . .
C14B C 0.5247(8) 0.3762(2) 0.2542(6) 0.0219(15) Uani 1 1 d . U . . .
C15B C 0.3907(9) 0.3878(2) 0.3309(7) 0.0276(18) Uani 1 1 d . U . . .
H15B H 0.3210 0.3902 0.3269 0.033 Uiso 1 1 calc R U . . .
C16B C 0.4094(10) 0.4024(2) 0.4592(7) 0.0336(17) Uani 1 1 d . U . . .
C17B C 0.3146(10) 0.4120(2) 0.4533(8) 0.041(2) Uani 1 1 d . U . . .
H17B H 0.2728 0.4142 0.4031 0.049 Uiso 1 1 calc R U . . .
C18B C 0.2800(11) 0.4185(2) 0.5203(8) 0.046(2) Uani 1 1 d . U . . .
H18B H 0.2141 0.4245 0.5165 0.055 Uiso 1 1 calc R U . . .
C19B C 0.3417(11) 0.4160(2) 0.5900(8) 0.046(2) Uani 1 1 d . U . . .
H19B H 0.3176 0.4206 0.6353 0.056 Uiso 1 1 calc R U . . .
C20B C 0.4370(11) 0.4074(2) 0.6003(8) 0.043(2) Uani 1 1 d . U . . .
H20B H 0.4781 0.4059 0.6511 0.052 Uiso 1 1 calc R U . . .
C21B C 0.4717(10) 0.4008(2) 0.5327(7) 0.0364(17) Uani 1 1 d . U . . .
C22B C 0.7175(11) 0.4303(2) 0.4730(8) 0.0443(19) Uani 1 1 d . U . . .
C23B C 0.7466(11) 0.4534(3) 0.5007(9) 0.055(2) Uani 1 1 d . U . . .
H23B H 0.7033 0.4668 0.4855 0.066 Uiso 1 1 calc R U . . .
C24B C 0.8368(12) 0.4569(3) 0.5495(10) 0.067(3) Uani 1 1 d . U . . .
H24B H 0.8534 0.4724 0.5717 0.081 Uiso 1 1 calc R U . . .
C25B C 0.9060(13) 0.4379(3) 0.5677(10) 0.069(3) Uani 1 1 d . U . . .
H25B H 0.9705 0.4404 0.5993 0.083 Uiso 1 1 calc R U . . .
C26B C 0.8754(12) 0.4149(3) 0.5371(9) 0.062(2) Uani 1 1 d . U . . .
H26B H 0.9198 0.4017 0.5495 0.075 Uiso 1 1 calc R U . . .
C27B C 0.7857(11) 0.4114(2) 0.4912(8) 0.047(2) Uani 1 1 d . U . . .
C28B C 0.8032(10) 0.3713(2) 0.4470(7) 0.0333(19) Uani 1 1 d . U . . .
H28B H 0.8732 0.3731 0.4651 0.040 Uiso 1 1 calc R U . . .
C29B C 0.7661(9) 0.3488(2) 0.4067(7) 0.0279(16) Uani 1 1 d . U . . .
C30B C 0.8335(9) 0.3352(2) 0.3773(6) 0.0257(18) Uani 1 1 d . U . . .
H30B H 0.9015 0.3402 0.3900 0.031 Uiso 1 1 calc R U . . .
C31B C 0.8112(8) 0.3148(2) 0.3303(7) 0.0244(17) Uani 1 1 d . U . . .
C32B C 0.8907(9) 0.3015(2) 0.2975(7) 0.026(2) Uani 1 1 d . U . . .
H32D H 0.8686 0.2849 0.2844 0.039 Uiso 1 1 calc R U . . .
H32E H 0.9533 0.3013 0.3367 0.039 Uiso 1 1 calc R U . . .
H32F H 0.9015 0.3098 0.2501 0.039 Uiso 1 1 calc R U . . .
C33B C 0.7133(8) 0.3080(2) 0.3148(6) 0.0228(18) Uani 1 1 d . U . . .
H33B H 0.6944 0.2943 0.2822 0.027 Uiso 1 1 calc R U . . .
C34B C 0.6384(8) 0.3204(2) 0.3450(6) 0.0224(16) Uani 1 1 d . U . . .
C35B C 0.6639(9) 0.3414(2) 0.3926(6) 0.0239(16) Uani 1 1 d . U . . .
C36B C 0.5400(8) 0.3125(2) 0.3237(6) 0.0214(17) Uani 1 1 d . U . . .
H36B H 0.5269 0.2987 0.2907 0.026 Uiso 1 1 calc R U . . .
C37B C 0.3612(9) 0.3170(2) 0.3222(7) 0.0269(16) Uani 1 1 d . U . . .
C38B C 0.3262(9) 0.3025(2) 0.2584(7) 0.0306(19) Uani 1 1 d . U . . .
H38B H 0.3713 0.2960 0.2290 0.037 Uiso 1 1 calc R U . . .
C39B C 0.2263(9) 0.2975(2) 0.2374(7) 0.034(2) Uani 1 1 d . U . . .
H39B H 0.2022 0.2864 0.1963 0.041 Uiso 1 1 calc R U . . .
C40B C 0.1601(9) 0.3090(2) 0.2770(7) 0.034(2) Uani 1 1 d . U . . .
H40B H 0.0900 0.3067 0.2604 0.040 Uiso 1 1 calc R U . . .
C41B C 0.1963(9) 0.3233(2) 0.3390(7) 0.032(2) Uani 1 1 d . U . . .
H41B H 0.1508 0.3304 0.3668 0.039 Uiso 1 1 calc R U . . .
C42B C 0.2952(9) 0.3277(2) 0.3630(7) 0.0295(18) Uani 1 1 d . U . . .
O1B O 0.8655(6) 0.39428(16) 0.3033(5) 0.041(2) Uani 1 1 d . U . . .
H1B H 0.9131 0.4034 0.3231 0.061 Uiso 1 1 calc R U . . .
O2B O 0.5991(5) 0.38588(13) 0.3024(4) 0.0217(16) Uani 1 1 d . U . . .
O3B O 0.5649(6) 0.39175(15) 0.5342(5) 0.0369(18) Uani 1 1 d . U . . .
H3K H 0.6111 0.3869 0.5818 0.044 Uiso 1 1 d . U . . .
O4B O 0.6286(6) 0.42595(14) 0.4273(5) 0.0368(19) Uani 1 1 d . U . . .
H4J H 0.5836 0.4385 0.4011 0.044 Uiso 1 1 d . U . . .
O5B O 0.5965(6) 0.35246(13) 0.4211(4) 0.0267(16) Uani 1 1 d . U . . .
O6B O 0.3345(6) 0.34210(16) 0.4237(5) 0.038(2) Uani 1 1 d . U . . .
H6B H 0.3950 0.3446 0.4235 0.057 Uiso 1 1 calc R U . . .
Ni3 Ni 0.55733(11) 0.46575(3) 0.22695(9) 0.0275(4) Uani 1 1 d . . . . .
C1C C 0.6940(11) 0.5010(2) 0.3136(8) 0.0445(19) Uani 1 1 d . U . . .
C2C C 0.7348(11) 0.5195(3) 0.3621(8) 0.050(2) Uani 1 1 d . U . . .
H2C H 0.6968 0.5336 0.3657 0.060 Uiso 1 1 calc R U . . .
C3C C 0.8335(11) 0.5175(3) 0.4070(9) 0.059(2) Uani 1 1 d . U . . .
H3C H 0.8601 0.5303 0.4413 0.070 Uiso 1 1 calc R U . . .
C4C C 0.8919(12) 0.4974(3) 0.4017(9) 0.061(2) Uani 1 1 d . U . . .
H4C H 0.9581 0.4965 0.4317 0.073 Uiso 1 1 calc R U . . .
C5C C 0.8526(11) 0.4784(3) 0.3519(9) 0.054(2) Uani 1 1 d . U . . .
H5C H 0.8916 0.4644 0.3484 0.065 Uiso 1 1 calc R U . . .
C6C C 0.7545(10) 0.4802(3) 0.3069(8) 0.0438(19) Uani 1 1 d . U . . .
C7C C 0.7585(10) 0.4473(2) 0.2222(7) 0.0342(19) Uani 1 1 d . U . . .
H7C H 0.8291 0.4470 0.2397 0.041 Uiso 1 1 calc R U . . .
C8C C 0.7129(9) 0.4304(2) 0.1613(7) 0.0328(17) Uani 1 1 d . U . . .
C9C C 0.7773(10) 0.4209(2) 0.1150(7) 0.0344(19) Uani 1 1 d . U . . .
H9C H 0.8466 0.4245 0.1303 0.041 Uiso 1 1 calc R U . . .
C10C C 0.7468(10) 0.4069(2) 0.0493(8) 0.0385(19) Uani 1 1 d . U . . .
C11C C 0.8231(10) 0.3983(3) 0.0027(8) 0.048(3) Uani 1 1 d . U . . .
H11G H 0.8591 0.4122 -0.0126 0.072 Uiso 1 1 calc R U . . .
H11H H 0.7886 0.3898 -0.0444 0.072 Uiso 1 1 calc R U . . .
H11I H 0.8706 0.3873 0.0351 0.072 Uiso 1 1 calc R U . . .
C12C C 0.6470(10) 0.4020(2) 0.0266(8) 0.0363(19) Uani 1 1 d . U . . .
H12C H 0.6237 0.3928 -0.0196 0.044 Uiso 1 1 calc R U . . .
C13C C 0.5769(10) 0.4106(2) 0.0718(7) 0.0327(17) Uani 1 1 d . U . . .
C14C C 0.6084(9) 0.4248(2) 0.1402(7) 0.0302(16) Uani 1 1 d . U . . .
C15C C 0.4760(9) 0.4054(2) 0.0418(7) 0.0333(19) Uani 1 1 d . U . . .
H15C H 0.4597 0.3963 -0.0053 0.040 Uiso 1 1 calc R U . . .
C16C C 0.2994(10) 0.4088(2) 0.0444(8) 0.0351(17) Uani 1 1 d . U . . .
C17C C 0.2609(10) 0.4020(2) -0.0324(8) 0.039(2) Uani 1 1 d . U . . .
H17C H 0.3056 0.3990 -0.0665 0.047 Uiso 1 1 calc R U . . .
C18C C 0.1616(10) 0.3993(2) -0.0599(8) 0.042(2) Uani 1 1 d . U . . .
H18C H 0.1369 0.3941 -0.1123 0.051 Uiso 1 1 calc R U . . .
C19C C 0.0975(11) 0.4042(2) -0.0111(8) 0.042(2) Uani 1 1 d . U . . .
H19C H 0.0275 0.4025 -0.0302 0.050 Uiso 1 1 calc R U . . .
C20C C 0.1330(10) 0.4117(2) 0.0673(8) 0.038(2) Uani 1 1 d . U . . .
H20C H 0.0880 0.4148 0.1011 0.046 Uiso 1 1 calc R U . . .
C21C C 0.2349(10) 0.4144(2) 0.0934(8) 0.0362(18) Uani 1 1 d . U . . .
C22C C 0.8312(11) 0.4748(3) 0.0387(10) 0.058(2) Uani 1 1 d . U . . .
C23C C 0.9263(12) 0.4732(3) 0.0187(11) 0.066(2) Uani 1 1 d . U . . .
H23C H 0.9855 0.4776 0.0548 0.079 Uiso 1 1 calc R U . . .
C24C C 0.9292(13) 0.4649(3) -0.0558(11) 0.070(3) Uani 1 1 d . U . . .
H24C H 0.9928 0.4624 -0.0685 0.084 Uiso 1 1 calc R U . . .
C25C C 0.8458(12) 0.4601(3) -0.1124(11) 0.070(2) Uani 1 1 d . U . . .
H25C H 0.8513 0.4560 -0.1643 0.084 Uiso 1 1 calc R U . . .
C26C C 0.7552(12) 0.4615(3) -0.0920(10) 0.063(2) Uani 1 1 d . U . . .
H26C H 0.6968 0.4570 -0.1288 0.075 Uiso 1 1 calc R U . . .
C27C C 0.7467(11) 0.4695(3) -0.0181(9) 0.054(2) Uani 1 1 d . U . . .
C28C C 0.5649(10) 0.4696(2) -0.0428(8) 0.038(2) Uani 1 1 d . U . . .
H28C H 0.5632 0.4678 -0.0973 0.046 Uiso 1 1 calc R U . . .
C29C C 0.4721(10) 0.4699(2) -0.0188(8) 0.0348(17) Uani 1 1 d . U . . .
C30C C 0.3861(10) 0.4672(2) -0.0783(8) 0.038(2) Uani 1 1 d . U . . .
H30C H 0.3937 0.4660 -0.1311 0.046 Uiso 1 1 calc R U . . .
C31C C 0.2928(10) 0.4662(2) -0.0630(8) 0.0399(19) Uani 1 1 d . U . . .
C32C C 0.2028(11) 0.4622(3) -0.1262(9) 0.054(3) Uani 1 1 d . U . . .
H32G H 0.2144 0.4691 -0.1754 0.081 Uiso 1 1 calc R U . . .
H32H H 0.1450 0.4702 -0.1118 0.081 Uiso 1 1 calc R U . . .
H32I H 0.1898 0.4449 -0.1329 0.081 Uiso 1 1 calc R U . . .
C33C C 0.2843(10) 0.4687(2) 0.0131(8) 0.0373(19) Uani 1 1 d . U . . .
H33C H 0.2193 0.4682 0.0246 0.045 Uiso 1 1 calc R U . . .
C34C C 0.3670(9) 0.4719(2) 0.0760(8) 0.0338(17) Uani 1 1 d . U . . .
C35C C 0.4659(10) 0.4729(2) 0.0599(8) 0.0328(17) Uani 1 1 d . U . . .
C36C C 0.3447(10) 0.4736(2) 0.1526(8) 0.0336(19) Uani 1 1 d . U . . .
H36C H 0.2767 0.4755 0.1562 0.040 Uiso 1 1 calc R U . . .
C37C C 0.3847(10) 0.4740(2) 0.2935(8) 0.0357(17) Uani 1 1 d . U . . .
C38C C 0.2936(10) 0.4825(2) 0.3071(8) 0.041(2) Uani 1 1 d . U . . .
H38C H 0.2431 0.4880 0.2649 0.049 Uiso 1 1 calc R U . . .
C39C C 0.2782(11) 0.4827(2) 0.3821(8) 0.044(2) Uani 1 1 d . U . . .
H39C H 0.2162 0.4883 0.3921 0.053 Uiso 1 1 calc R U . . .
C40C C 0.3504(10) 0.4751(2) 0.4425(9) 0.045(2) Uani 1 1 d . U . . .
H40C H 0.3382 0.4758 0.4942 0.054 Uiso 1 1 calc R U . . .
C41C C 0.4407(10) 0.4664(2) 0.4314(8) 0.042(2) Uani 1 1 d . U . . .
H41C H 0.4903 0.4613 0.4747 0.051 Uiso 1 1 calc R U . . .
C42C C 0.4584(10) 0.4653(2) 0.3550(8) 0.0367(17) Uani 1 1 d . U . . .
N1A N 0.9185(7) 0.23233(18) 0.9522(6) 0.0320(17) Uani 1 1 d . U . . .
H1AA H 0.9070 0.2435 0.9155 0.038 Uiso 1 1 calc R U . . .
N2A N 0.6202(7) 0.28721(17) 0.7706(6) 0.0297(17) Uani 1 1 d . U . . .
N3A N 0.6113(7) 0.22787(17) 0.6077(6) 0.0279(17) Uani 1 1 d . U . . .
H3AA H 0.6233 0.2380 0.6474 0.033 Uiso 1 1 calc R U . . .
N4A N 0.9115(7) 0.28637(17) 0.7716(5) 0.0277(17) Uani 1 1 d . U . . .
N1B N 0.7197(7) 0.36893(17) 0.2162(5) 0.0257(17) Uani 1 1 d . U . . .
H1BA H 0.7128 0.3776 0.2571 0.031 Uiso 1 1 calc R U . . .
N2B N 0.4491(7) 0.39416(16) 0.3949(6) 0.0280(17) Uani 1 1 d . U . . .
N3B N 0.7446(8) 0.38877(18) 0.4592(6) 0.0377(19) Uani 1 1 d . U . . .
N4B N 0.4637(7) 0.32285(16) 0.3467(5) 0.0228(16) Uani 1 1 d . U . . .
H4BA H 0.4782 0.3347 0.3807 0.027 Uiso 1 1 calc R U . . .
N1C N 0.7070(8) 0.46262(18) 0.2537(6) 0.0360(18) Uani 1 1 d . U . . .
N2C N 0.4020(8) 0.41251(17) 0.0750(6) 0.0328(17) Uani 1 1 d . U . . .
H2CA H 0.4183 0.4202 0.1201 0.039 Uiso 1 1 calc R U . . .
N3C N 0.6527(8) 0.47138(18) 0.0033(7) 0.0425(19) Uani 1 1 d . U . . .
H3CA H 0.6534 0.4741 0.0532 0.051 Uiso 1 1 calc R U . . .
N4C N 0.4110(8) 0.47262(17) 0.2172(6) 0.0335(18) Uani 1 1 d . U . . .
O1C O 0.6023(7) 0.50075(15) 0.2696(5) 0.0419(19) Uani 1 1 d . U . . .
H1J H 0.5602 0.5150 0.2582 0.050 Uiso 1 1 d . U . . .
O2C O 0.5443(6) 0.43178(13) 0.1810(5) 0.0287(17) Uani 1 1 d . U . . .
O3C O 0.2754(7) 0.42176(15) 0.1683(5) 0.038(2) Uani 1 1 d . U . . .
H3C1 H 0.2957 0.4097 0.1961 0.056 Uiso 1 1 calc R U . . .
O4C O 0.8168(7) 0.4816(2) 0.1099(6) 0.060(2) Uani 1 1 d . U . . .
H4 H 0.8716 0.4859 0.1379 0.089 Uiso 1 1 calc R U . . .
O5C O 0.5464(6) 0.47657(13) 0.1139(5) 0.0301(17) Uani 1 1 d . U . . .
O6C O 0.5444(6) 0.45726(14) 0.3391(5) 0.0357(18) Uani 1 1 d . U . . .
H1K H 0.5948 0.4484 0.3762 0.043 Uiso 1 1 d . U . . .
N1 N 0.2645(15) 0.2627(2) 0.7732(11) 0.086(3) Uani 1 1 d . U . . .
O1 O 0.2129(10) 0.2639(2) 0.8139(9) 0.098(3) Uani 1 1 d . U . . .
O2 O 0.3490(11) 0.2597(2) 0.7703(8) 0.094(3) Uani 1 1 d . U . . .
O3 O 0.2131(12) 0.2645(3) 0.7013(10) 0.110(3) Uani 1 1 d . U . . .
N2 N 0.1038(11) 0.4450(3) 0.2457(10) 0.081(3) Uani 1 1 d . U . . .
O4 O 0.1492(9) 0.4258(2) 0.2660(7) 0.075(3) Uani 1 1 d . U . . .
O5 O 0.0470(10) 0.4530(3) 0.2921(8) 0.103(4) Uani 1 1 d . U . . .
O6 O 0.1042(10) 0.4570(2) 0.1871(8) 0.088(3) Uani 1 1 d . U . . .
N3 N 0.542(2) 0.5794(4) 0.1877(12) 0.123(4) Uani 1 1 d . U . . .
O7 O 0.6217(15) 0.5701(3) 0.2252(9) 0.129(4) Uani 1 1 d . U . . .
O8 O 0.4618(13) 0.5692(3) 0.1920(8) 0.112(4) Uani 1 1 d . U . . .
O9 O 0.5544(15) 0.5993(3) 0.1459(9) 0.142(5) Uani 1 1 d . U . . .
N4 N 0.8906(15) 0.3440(4) 0.6245(11) 0.117(4) Uani 1 1 d . U . . .
O10 O 0.8651(13) 0.3248(3) 0.5938(9) 0.127(4) Uani 1 1 d . U . . .
O11 O 0.9510(13) 0.3560(3) 0.6082(10) 0.145(5) Uani 1 1 d . U . . .
O12 O 0.8441(12) 0.3475(3) 0.6756(9) 0.124(4) Uani 1 1 d . U . . .
N5 N 0.6512(10) 0.3388(3) 0.9504(8) 0.072(3) Uani 1 1 d . U . . .
O13 O 0.6017(8) 0.3422(2) 0.9976(6) 0.069(3) Uani 1 1 d . U . . .
O14 O 0.6615(11) 0.3530(3) 0.8985(8) 0.106(4) Uani 1 1 d . U . . .
O15 O 0.7074(9) 0.3221(2) 0.9518(7) 0.081(3) Uani 1 1 d . U . . .
N6 N 0.1291(19) 0.3672(4) 0.4895(16) 0.135(4) Uani 1 1 d . U . . .
O16 O 0.1212(16) 0.3714(4) 0.4243(13) 0.167(5) Uani 1 1 d . U . . .
O17 O 0.2134(10) 0.3563(2) 0.5138(7) 0.079(3) Uani 1 1 d . U . . .
O18 O 0.0853(15) 0.3739(4) 0.5310(13) 0.171(5) Uani 1 1 d . U . . .
O20 O 0.2152(11) 0.3604(3) 0.6688(8) 0.111(5) Uani 1 1 d D U . . .
H20 H 0.2735 0.3548 0.6774 0.167 Uiso 1 1 calc R U . . .
C20 C 0.1561(16) 0.3469(4) 0.7098(12) 0.120(6) Uani 1 1 d D U . . .
H20D H 0.1939 0.3328 0.7336 0.179 Uiso 1 1 calc R U . . .
H20E H 0.0956 0.3415 0.6735 0.179 Uiso 1 1 calc R U . . .
H20F H 0.1374 0.3569 0.7509 0.179 Uiso 1 1 calc R U . . .
O21 O 0.1264(13) 0.4142(4) 0.6984(11) 0.187(8) Uani 1 1 d D U . . .
H21 H 0.0910 0.4215 0.7251 0.281 Uiso 1 1 calc R U . . .
C21 C 0.2002(17) 0.4008(6) 0.7483(15) 0.177(9) Uani 1 1 d D U . . .
H21D H 0.2572 0.4113 0.7689 0.265 Uiso 1 1 calc R U . . .
H21E H 0.2221 0.3875 0.7191 0.265 Uiso 1 1 calc R U . . .
H21F H 0.1727 0.3944 0.7919 0.265 Uiso 1 1 calc R U . . .
O22 O -0.0115(10) 0.4976(3) 0.1976(8) 0.108(4) Uani 1 1 d D U . . .
H22 H -0.0101 0.4838 0.2177 0.161 Uiso 1 1 calc R U . . .
C22 C 0.0211(15) 0.5147(3) 0.2565(10) 0.101(5) Uani 1 1 d D U . . .
H22A H 0.0933 0.5172 0.2621 0.152 Uiso 1 1 calc R U . . .
H22B H 0.0070 0.5089 0.3062 0.152 Uiso 1 1 calc R U . . .
H22C H -0.0140 0.5300 0.2423 0.152 Uiso 1 1 calc R U . . .
O23 O 0.4884(11) 0.5346(2) 0.2927(9) 0.117(5) Uani 1 1 d D U . . .
H23 H 0.4670 0.5440 0.2554 0.176 Uiso 1 1 calc R U . . .
C23 C 0.4280(16) 0.5363(3) 0.3485(12) 0.112(5) Uani 1 1 d D U . . .
H23D H 0.4164 0.5201 0.3676 0.168 Uiso 1 1 calc R U . . .
H23E H 0.3638 0.5436 0.3245 0.168 Uiso 1 1 calc R U . . .
H23F H 0.4615 0.5462 0.3925 0.168 Uiso 1 1 calc R U . . .
O24 O 0.6809(11) 0.3928(3) 0.6724(6) 0.115(5) Uani 1 1 d D U . . .
H24 H 0.6420 0.3878 0.6317 0.172 Uiso 1 1 calc R U . . .
C24 C 0.6551(17) 0.3820(4) 0.7383(8) 0.119(6) Uani 1 1 d D U . . .
H24D H 0.6998 0.3683 0.7555 0.179 Uiso 1 1 calc R U . . .
H24E H 0.5859 0.3763 0.7249 0.179 Uiso 1 1 calc R U . . .
H24F H 0.6617 0.3939 0.7808 0.179 Uiso 1 1 calc R U . . .
O25 O 0.8656(18) 0.3988(5) 0.7203(11) 0.223(10) Uani 1 1 d D U . . .
H25 H 0.8204 0.4088 0.7230 0.335 Uiso 1 1 calc R U . . .
C25 C 0.920(3) 0.3939(7) 0.7958(13) 0.226(10) Uani 1 1 d D U . . .
H25D H 0.9241 0.4086 0.8279 0.339 Uiso 1 1 calc R U . . .
H25E H 0.9878 0.3887 0.7928 0.339 Uiso 1 1 calc R U . . .
H25F H 0.8868 0.3811 0.8197 0.339 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 N2A 1.993(10) . ?
Ni1 O5A 2.001(7) . ?
Ni1 N4A 2.001(10) . ?
Ni1 O2A 2.021(7) . ?
Ni1 O6A 2.079(8) . ?
Ni1 O3A 2.093(8) . ?
C1A O1A 1.356(15) . ?
C1A C6A 1.410(18) . ?
C1A C2A 1.378(18) . ?
C2A C3A 1.365(19) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.335(19) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.397(18) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.419(18) . ?
C5A H5A 0.9500 . ?
C6A N1A 1.429(16) . ?
C7A N1A 1.293(15) . ?
C7A C8A 1.416(17) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.405(17) . ?
C8A C14A 1.433(17) . ?
C9A C10A 1.385(17) . ?
C9A H9A 0.9500 . ?
C10A C12A 1.404(17) . ?
C10A C11A 1.494(17) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.361(16) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.438(17) . ?
C13A C15A 1.443(17) . ?
C14A O2A 1.298(13) . ?
C15A N2A 1.296(15) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.398(17) . ?
C16A C21A 1.384(17) . ?
C16A N2A 1.436(15) . ?
C17A C18A 1.383(18) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.348(18) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.341(18) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.401(18) . ?
C20A H20A 0.9500 . ?
C21A O3A 1.352(15) . ?
C22A O4A 1.380(15) . ?
C22A C27A 1.346(17) . ?
C22A C23A 1.397(17) . ?
C23A C24A 1.377(17) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.393(17) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.388(17) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.370(17) . ?
C26A H26A 0.9500 . ?
C27A N3A 1.434(15) . ?
C28A N3A 1.338(14) . ?
C28A C29A 1.381(16) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.416(16) . ?
C29A C35A 1.453(16) . ?
C30A C31A 1.376(16) . ?
C30A H30A 0.9500 . ?
C31A C33A 1.412(16) . ?
C31A C32A 1.478(16) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.399(16) . ?
C33A H33A 0.9500 . ?
C34A C36A 1.451(16) . ?
C34A C35A 1.459(16) . ?
C35A O5A 1.293(13) . ?
C36A N4A 1.276(14) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.373(17) . ?
C37A C42A 1.405(17) . ?
C37A N4A 1.439(15) . ?
C38A C39A 1.399(17) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.367(18) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.378(18) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.369(17) . ?
C41A H41A 0.9500 . ?
C42A O6A 1.363(15) . ?
O1A H1A 0.8400 . ?
O3A H3J 0.9719 . ?
O4A H4A1 0.8400 . ?
O6A H6J 0.9739 . ?
Ni2 N3B 1.988(10) . ?
Ni2 N2B 2.002(10) . ?
Ni2 O2B 2.048(7) . ?
Ni2 O4B 2.044(8) . ?
Ni2 O5B 2.070(7) . ?
Ni2 O3B 2.145(8) . ?
C1B C2B 1.370(17) . ?
C1B O1B 1.366(15) . ?
C1B C6B 1.400(18) . ?
C2B C3B 1.376(18) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.361(18) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.385(17) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.384(17) . ?
C5B H5B 0.9500 . ?
C6B N1B 1.424(15) . ?
C7B N1B 1.310(14) . ?
C7B C8B 1.404(16) . ?
C7B H7B 0.9500 . ?
C8B C14B 1.413(16) . ?
C8B C9B 1.419(16) . ?
C9B C10B 1.384(16) . ?
C9B H9B 0.9500 . ?
C10B C12B 1.390(16) . ?
C10B C11B 1.493(16) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.386(16) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.443(16) . ?
C13B C15B 1.439(16) . ?
C14B O2B 1.296(13) . ?
C15B N2B 1.282(15) . ?
C15B H15B 0.9500 . ?
C16B C21B 1.389(18) . ?
C16B C17B 1.386(18) . ?
C16B N2B 1.415(15) . ?
C17B C18B 1.392(18) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.337(19) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.364(19) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.404(17) . ?
C20B H20B 0.9500 . ?
C21B O3B 1.363(15) . ?
C22B O4B 1.331(15) . ?
C22B C27B 1.393(19) . ?
C22B C23B 1.400(19) . ?
C23B C24B 1.36(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.41(2) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.41(2) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.335(19) . ?
C26B H26B 0.9500 . ?
C27B N3B 1.439(17) . ?
C28B N3B 1.301(15) . ?
C28B C29B 1.467(17) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.367(16) . ?
C29B C35B 1.430(16) . ?
C30B C31B 1.392(16) . ?
C30B H30B 0.9500 . ?
C31B C33B 1.363(16) . ?
C31B C32B 1.517(16) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.421(16) . ?
C33B H33B 0.9500 . ?
C34B C36B 1.390(15) . ?
C34B C35B 1.428(16) . ?
C35B O5B 1.288(13) . ?
C36B N4B 1.322(14) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.375(16) . ?
C37B C42B 1.391(16) . ?
C37B N4B 1.416(15) . ?
C38B C39B 1.367(17) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.396(17) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.350(17) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.353(16) . ?
C41B H41B 0.9500 . ?
C42B O6B 1.344(14) . ?
O1B H1B 0.8400 . ?
O3B H3K 0.9736 . ?
O4B H4J 0.9768 . ?
O6B H6B 0.8400 . ?
Ni3 N1C 2.010(10) . ?
Ni3 N4C 2.008(10) . ?
Ni3 O5C 2.035(8) . ?
Ni3 O2C 2.039(8) . ?
Ni3 O6C 2.051(8) . ?
Ni3 O1C 2.122(9) . ?
C1C O1C 1.330(16) . ?
C1C C2C 1.371(19) . ?
C1C C6C 1.436(19) . ?
C2C C3C 1.42(2) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.38(2) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.40(2) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.41(2) . ?
C5C H5C 0.9500 . ?
C6C N1C 1.409(17) . ?
C7C N1C 1.295(15) . ?
C7C C8C 1.454(18) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.411(17) . ?
C8C C14C 1.433(17) . ?
C9C C10C 1.377(18) . ?
C9C H9C 0.9500 . ?
C10C C12C 1.368(18) . ?
C10C C11C 1.523(17) . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C12C C13C 1.439(17) . ?
C12C H12C 0.9500 . ?
C13C C15C 1.401(18) . ?
C13C C14C 1.423(17) . ?
C14C O2C 1.293(13) . ?
C15C N2C 1.323(15) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.387(18) . ?
C16C C21C 1.381(17) . ?
C16C N2C 1.409(16) . ?
C17C C18C 1.352(18) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.367(18) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.416(18) . ?
C19C H19C 0.9500 . ?
C20C C21C 1.382(18) . ?
C20C H20C 0.9500 . ?
C21C O3C 1.372(15) . ?
C22C O4C 1.348(18) . ?
C22C C27C 1.39(2) . ?
C22C C23C 1.41(2) . ?
C23C C24C 1.39(2) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.37(2) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.36(2) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.39(2) . ?
C26C H26C 0.9500 . ?
C27C N3C 1.413(17) . ?
C28C N3C 1.305(16) . ?
C28C C29C 1.414(17) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.407(18) . ?
C29C C35C 1.401(18) . ?
C30C C31C 1.355(18) . ?
C30C H30C 0.9500 . ?
C31C C33C 1.361(18) . ?
C31C C32C 1.490(19) . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
C33C C34C 1.417(18) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.436(17) . ?
C34C C36C 1.430(17) . ?
C35C O5C 1.311(15) . ?
C36C N4C 1.295(16) . ?
C36C H36C 0.9500 . ?
C37C C42C 1.397(18) . ?
C37C C38C 1.395(17) . ?
C37C N4C 1.448(16) . ?
C38C C39C 1.365(18) . ?
C38C H38C 0.9500 . ?
C39C C40C 1.354(19) . ?
C39C H39C 0.9500 . ?
C40C C41C 1.374(18) . ?
C40C H40C 0.9500 . ?
C41C C42C 1.401(18) . ?
C41C H41C 0.9500 . ?
C42C O6C 1.339(14) . ?
N1A H1AA 0.8800 . ?
N3A H3AA 0.8800 . ?
N1B H1BA 0.8800 . ?
N4B H4BA 0.8800 . ?
N2C H2CA 0.8800 . ?
N3C H3CA 0.8800 . ?
O1C H1J 0.9743 . ?
O3C H3C1 0.8400 . ?
O4C H4 0.8400 . ?
O6C H1K 0.9756 . ?
N1 O1 1.099(17) . ?
N1 O2 1.178(19) . ?
N1 O3 1.31(2) . ?
N2 O6 1.219(19) . ?
N2 O4 1.245(19) . ?
N2 O5 1.307(18) . ?
N3 O7 1.26(3) . ?
N3 O8 1.25(3) . ?
N3 O9 1.35(3) . ?
N4 O11 1.14(2) . ?
N4 O10 1.21(2) . ?
N4 O12 1.21(2) . ?
N5 O13 1.181(15) . ?
N5 O15 1.202(16) . ?
N5 O14 1.229(17) . ?
N6 O18 1.09(2) . ?
N6 O16 1.14(3) . ?
N6 O17 1.29(3) . ?
O20 C20 1.400(2) . ?
O20 H20 0.8400 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
O21 C21 1.400(2) . ?
O21 H21 0.8400 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
O22 C22 1.400(2) . ?
O22 H22 0.8400 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O23 C23 1.400(2) . ?
O23 H23 0.8400 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
O24 C24 1.401(2) . ?
O24 H24 0.8400 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
O25 C25 1.400(2) . ?
O25 H25 0.8400 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 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
N2A Ni1 O5A 94.7(3) . . ?
N2A Ni1 N4A 169.2(4) . . ?
O5A Ni1 N4A 93.3(3) . . ?
N2A Ni1 O2A 93.7(4) . . ?
O5A Ni1 O2A 91.4(3) . . ?
N4A Ni1 O2A 93.5(3) . . ?
N2A Ni1 O6A 91.3(4) . . ?
O5A Ni1 O6A 172.5(3) . . ?
N4A Ni1 O6A 80.2(4) . . ?
O2A Ni1 O6A 92.7(3) . . ?
N2A Ni1 O3A 80.2(4) . . ?
O5A Ni1 O3A 89.8(3) . . ?
N4A Ni1 O3A 92.5(3) . . ?
O2A Ni1 O3A 173.8(3) . . ?
O6A Ni1 O3A 86.7(3) . . ?
O1A C1A C6A 115.8(11) . . ?
O1A C1A C2A 124.4(12) . . ?
C6A C1A C2A 119.8(12) . . ?
C3A C2A C1A 120.9(14) . . ?
C3A C2A H2A 119.6 . . ?
C1A C2A H2A 119.6 . . ?
C4A C3A C2A 120.7(14) . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A H3A 119.6 . . ?
C3A C4A C5A 121.7(13) . . ?
C3A C4A H4A 119.1 . . ?
C5A C4A H4A 119.1 . . ?
C4A C5A C6A 118.6(13) . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A H5A 120.7 . . ?
C1A C6A N1A 118.1(11) . . ?
C1A C6A C5A 118.2(12) . . ?
N1A C6A C5A 123.7(12) . . ?
N1A C7A C8A 124.3(12) . . ?
N1A C7A H7A 117.8 . . ?
C8A C7A H7A 117.8 . . ?
C9A C8A C7A 117.3(11) . . ?
C9A C8A C14A 120.8(11) . . ?
C7A C8A C14A 121.9(11) . . ?
C10A C9A C8A 123.1(12) . . ?
C10A C9A H9A 118.5 . . ?
C8A C9A H9A 118.5 . . ?
C9A C10A C12A 114.5(11) . . ?
C9A C10A C11A 124.5(11) . . ?
C12A C10A C11A 120.9(12) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A C10A 126.1(12) . . ?
C13A C12A H12A 117.0 . . ?
C10A C12A H12A 117.0 . . ?
C12A C13A C14A 119.4(11) . . ?
C12A C13A C15A 115.7(11) . . ?
C14A C13A C15A 124.9(11) . . ?
O2A C14A C8A 119.4(11) . . ?
O2A C14A C13A 124.5(10) . . ?
C8A C14A C13A 116.0(11) . . ?
N2A C15A C13A 126.9(12) . . ?
N2A C15A H15A 116.5 . . ?
C13A C15A H15A 116.5 . . ?
C17A C16A C21A 120.2(12) . . ?
C17A C16A N2A 125.1(11) . . ?
C21A C16A N2A 114.7(11) . . ?
C16A C17A C18A 119.0(12) . . ?
C16A C17A H17A 120.5 . . ?
C18A C17A H17A 120.5 . . ?
C19A C18A C17A 120.8(13) . . ?
C19A C18A H18A 119.6 . . ?
C17A C18A H18A 119.6 . . ?
C20A C19A C18A 120.6(13) . . ?
C20A C19A H19A 119.7 . . ?
C18A C19A H19A 119.7 . . ?
C19A C20A C21A 121.6(13) . . ?
C19A C20A H20A 119.2 . . ?
C21A C20A H20A 119.2 . . ?
O3A C21A C16A 118.5(11) . . ?
O3A C21A C20A 123.7(12) . . ?
C16A C21A C20A 117.8(12) . . ?
O4A C22A C27A 119.6(11) . . ?
O4A C22A C23A 120.2(11) . . ?
C27A C22A C23A 120.2(12) . . ?
C24A C23A C22A 118.9(12) . . ?
C24A C23A H23A 120.5 . . ?
C22A C23A H23A 120.5 . . ?
C23A C24A C25A 120.2(13) . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A H24A 119.9 . . ?
C26A C25A C24A 119.8(12) . . ?
C26A C25A H25A 120.1 . . ?
C24A C25A H25A 120.1 . . ?
C27A C26A C25A 118.8(12) . . ?
C27A C26A H26A 120.6 . . ?
C25A C26A H26A 120.6 . . ?
C22A C27A C26A 122.0(12) . . ?
C22A C27A N3A 116.9(11) . . ?
C26A C27A N3A 120.9(11) . . ?
N3A C28A C29A 125.8(11) . . ?
N3A C28A H28A 117.1 . . ?
C29A C28A H28A 117.1 . . ?
C28A C29A C30A 117.7(11) . . ?
C28A C29A C35A 122.2(10) . . ?
C30A C29A C35A 120.0(11) . . ?
C31A C30A C29A 123.1(11) . . ?
C31A C30A H30A 118.5 . . ?
C29A C30A H30A 118.5 . . ?
C30A C31A C33A 117.8(11) . . ?
C30A C31A C32A 122.6(11) . . ?
C33A C31A C32A 119.6(11) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C34A C33A C31A 122.5(11) . . ?
C34A C33A H33A 118.7 . . ?
C31A C33A H33A 118.7 . . ?
C33A C34A C36A 114.9(10) . . ?
C33A C34A C35A 120.3(11) . . ?
C36A C34A C35A 124.7(10) . . ?
O5A C35A C29A 119.2(10) . . ?
O5A C35A C34A 124.6(10) . . ?
C29A C35A C34A 116.1(10) . . ?
N4A C36A C34A 125.6(11) . . ?
N4A C36A H36A 117.2 . . ?
C34A C36A H36A 117.2 . . ?
C38A C37A C42A 117.8(11) . . ?
C38A C37A N4A 126.0(11) . . ?
C42A C37A N4A 116.1(11) . . ?
C37A C38A C39A 120.6(12) . . ?
C37A C38A H38A 119.7 . . ?
C39A C38A H38A 119.7 . . ?
C40A C39A C38A 119.2(13) . . ?
C40A C39A H39A 120.4 . . ?
C38A C39A H39A 120.4 . . ?
C39A C40A C41A 122.3(13) . . ?
C39A C40A H40A 118.8 . . ?
C41A C40A H40A 118.8 . . ?
C40A C41A C42A 117.5(12) . . ?
C40A C41A H41A 121.3 . . ?
C42A C41A H41A 121.3 . . ?
O6A C42A C41A 121.7(11) . . ?
O6A C42A C37A 115.6(11) . . ?
C41A C42A C37A 122.6(12) . . ?
C1A O1A H1A 109.5 . . ?
C14A O2A Ni1 125.3(7) . . ?
C21A O3A Ni1 112.0(7) . . ?
C21A O3A H3J 124.0 . . ?
Ni1 O3A H3J 124.0 . . ?
C22A O4A H4A1 109.5 . . ?
C35A O5A Ni1 125.9(7) . . ?
C42A O6A Ni1 114.1(7) . . ?
C42A O6A H6J 123.0 . . ?
Ni1 O6A H6J 122.8 . . ?
N3B Ni2 N2B 170.3(4) . . ?
N3B Ni2 O2B 97.6(4) . . ?
N2B Ni2 O2B 91.0(3) . . ?
N3B Ni2 O4B 79.9(4) . . ?
N2B Ni2 O4B 94.8(4) . . ?
O2B Ni2 O4B 97.5(3) . . ?
N3B Ni2 O5B 88.6(4) . . ?
N2B Ni2 O5B 96.5(3) . . ?
O2B Ni2 O5B 85.0(3) . . ?
O4B Ni2 O5B 168.4(3) . . ?
N3B Ni2 O3B 93.5(4) . . ?
N2B Ni2 O3B 78.2(4) . . ?
O2B Ni2 O3B 168.3(3) . . ?
O4B Ni2 O3B 88.0(3) . . ?
O5B Ni2 O3B 91.7(3) . . ?
C2B C1B O1B 125.1(12) . . ?
C2B C1B C6B 119.4(12) . . ?
O1B C1B C6B 115.5(11) . . ?
C1B C2B C3B 120.3(13) . . ?
C1B C2B H2B 119.8 . . ?
C3B C2B H2B 119.9 . . ?
C4B C3B C2B 120.7(12) . . ?
C4B C3B H3B 119.6 . . ?
C2B C3B H3B 119.6 . . ?
C3B C4B C5B 120.3(13) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B H4B 119.9 . . ?
C6B C5B C4B 119.4(12) . . ?
C6B C5B H5B 120.3 . . ?
C4B C5B H5B 120.3 . . ?
C5B C6B C1B 119.9(11) . . ?
C5B C6B N1B 122.5(11) . . ?
C1B C6B N1B 117.5(11) . . ?
N1B C7B C8B 124.3(11) . . ?
N1B C7B H7B 117.8 . . ?
C8B C7B H7B 117.8 . . ?
C14B C8B C7B 122.3(11) . . ?
C14B C8B C9B 121.6(10) . . ?
C7B C8B C9B 116.0(10) . . ?
C10B C9B C8B 121.7(10) . . ?
C10B C9B H9B 119.2 . . ?
C8B C9B H9B 119.2 . . ?
C9B C10B C12B 115.9(11) . . ?
C9B C10B C11B 122.4(11) . . ?
C12B C10B C11B 121.7(11) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B C10B 125.6(11) . . ?
C13B C12B H12B 117.2 . . ?
C10B C12B H12B 117.2 . . ?
C12B C13B C14B 118.5(10) . . ?
C12B C13B C15B 116.3(11) . . ?
C14B C13B C15B 125.2(11) . . ?
O2B C14B C8B 120.0(10) . . ?
O2B C14B C13B 123.5(10) . . ?
C8B C14B C13B 116.6(10) . . ?
N2B C15B C13B 124.9(11) . . ?
N2B C15B H15B 117.5 . . ?
C13B C15B H15B 117.5 . . ?
C21B C16B C17B 118.8(11) . . ?
C21B C16B N2B 116.6(11) . . ?
C17B C16B N2B 124.6(12) . . ?
C18B C17B C16B 120.6(14) . . ?
C18B C17B H17B 119.7 . . ?
C16B C17B H17B 119.7 . . ?
C19B C18B C17B 118.4(14) . . ?
C19B C18B H18B 120.8 . . ?
C17B C18B H18B 120.8 . . ?
C18B C19B C20B 124.3(13) . . ?
C18B C19B H19B 117.8 . . ?
C20B C19B H19B 117.8 . . ?
C19B C20B C21B 117.2(14) . . ?
C19B C20B H20B 121.4 . . ?
C21B C20B H20B 121.4 . . ?
O3B C21B C16B 115.8(10) . . ?
O3B C21B C20B 123.6(12) . . ?
C16B C21B C20B 120.6(13) . . ?
O4B C22B C27B 119.2(12) . . ?
O4B C22B C23B 122.1(13) . . ?
C27B C22B C23B 118.6(13) . . ?
C24B C23B C22B 120.2(15) . . ?
C24B C23B H23B 119.9 . . ?
C22B C23B H23B 119.9 . . ?
C23B C24B C25B 121.0(15) . . ?
C23B C24B H24B 119.5 . . ?
C25B C24B H24B 119.5 . . ?
C26B C25B C24B 117.2(15) . . ?
C26B C25B H25B 121.4 . . ?
C24B C25B H25B 121.4 . . ?
C27B C26B C25B 121.6(15) . . ?
C27B C26B H26B 119.2 . . ?
C25B C26B H26B 119.2 . . ?
C26B C27B C22B 121.1(13) . . ?
C26B C27B N3B 126.7(13) . . ?
C22B C27B N3B 112.0(12) . . ?
N3B C28B C29B 123.1(12) . . ?
N3B C28B H28B 118.5 . . ?
C29B C28B H28B 118.5 . . ?
C30B C29B C35B 119.1(11) . . ?
C30B C29B C28B 117.0(11) . . ?
C35B C29B C28B 123.8(11) . . ?
C29B C30B C31B 125.7(11) . . ?
C29B C30B H30B 117.2 . . ?
C31B C30B H30B 117.2 . . ?
C33B C31B C30B 115.5(11) . . ?
C33B C31B C32B 122.6(10) . . ?
C30B C31B C32B 121.9(10) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B C34B 123.0(11) . . ?
C31B C33B H33B 118.5 . . ?
C34B C33B H33B 118.5 . . ?
C36B C34B C33B 118.6(10) . . ?
C36B C34B C35B 121.3(10) . . ?
C33B C34B C35B 120.0(10) . . ?
O5B C35B C34B 120.2(10) . . ?
O5B C35B C29B 123.1(10) . . ?
C34B C35B C29B 116.7(10) . . ?
N4B C36B C34B 124.1(11) . . ?
N4B C36B H36B 117.9 . . ?
C34B C36B H36B 117.9 . . ?
C38B C37B C42B 120.5(11) . . ?
C38B C37B N4B 122.5(10) . . ?
C42B C37B N4B 116.9(10) . . ?
C39B C38B C37B 119.9(12) . . ?
C39B C38B H38B 120.1 . . ?
C37B C38B H38B 120.1 . . ?
C38B C39B C40B 119.2(12) . . ?
C38B C39B H39B 120.4 . . ?
C40B C39B H39B 120.4 . . ?
C41B C40B C39B 119.5(12) . . ?
C41B C40B H40B 120.2 . . ?
C39B C40B H40B 120.2 . . ?
C42B C41B C40B 122.4(12) . . ?
C42B C41B H41B 118.8 . . ?
C40B C41B H41B 118.8 . . ?
C41B C42B O6B 124.4(11) . . ?
C41B C42B C37B 118.3(11) . . ?
O6B C42B C37B 117.3(10) . . ?
C1B O1B H1B 109.5 . . ?
C14B O2B Ni2 121.6(6) . . ?
C21B O3B Ni2 111.9(7) . . ?
C21B O3B H3K 124.1 . . ?
Ni2 O3B H3K 124.0 . . ?
C22B O4B Ni2 111.6(8) . . ?
C22B O4B H4J 124.2 . . ?
Ni2 O4B H4J 124.2 . . ?
C35B O5B Ni2 117.5(7) . . ?
C42B O6B H6B 109.5 . . ?
N1C Ni3 N4C 169.8(4) . . ?
N1C Ni3 O5C 96.9(4) . . ?
N4C Ni3 O5C 89.3(4) . . ?
N1C Ni3 O2C 90.8(4) . . ?
N4C Ni3 O2C 97.8(4) . . ?
O5C Ni3 O2C 84.7(3) . . ?
N1C Ni3 O6C 92.3(4) . . ?
N4C Ni3 O6C 81.2(4) . . ?
O5C Ni3 O6C 170.3(3) . . ?
O2C Ni3 O6C 98.3(3) . . ?
N1C Ni3 O1C 77.9(4) . . ?
N4C Ni3 O1C 93.9(4) . . ?
O5C Ni3 O1C 91.7(3) . . ?
O2C Ni3 O1C 167.7(3) . . ?
O6C Ni3 O1C 87.2(3) . . ?
O1C C1C C2C 125.5(13) . . ?
O1C C1C C6C 115.8(12) . . ?
C2C C1C C6C 118.7(14) . . ?
C1C C2C C3C 120.4(15) . . ?
C1C C2C H2C 119.8 . . ?
C3C C2C H2C 119.8 . . ?
C4C C3C C2C 121.3(15) . . ?
C4C C3C H3C 119.3 . . ?
C2C C3C H3C 119.3 . . ?
C3C C4C C5C 119.5(15) . . ?
C3C C4C H4C 120.2 . . ?
C5C C4C H4C 120.2 . . ?
C6C C5C C4C 119.5(15) . . ?
C6C C5C H5C 120.3 . . ?
C4C C5C H5C 120.3 . . ?
N1C C6C C5C 125.1(13) . . ?
N1C C6C C1C 114.4(12) . . ?
C5C C6C C1C 120.5(13) . . ?
N1C C7C C8C 122.7(12) . . ?
N1C C7C H7C 118.7 . . ?
C8C C7C H7C 118.7 . . ?
C9C C8C C14C 118.6(12) . . ?
C9C C8C C7C 115.5(11) . . ?
C14C C8C C7C 125.6(11) . . ?
C10C C9C C8C 124.6(13) . . ?
C10C C9C H9C 117.7 . . ?
C8C C9C H9C 117.7 . . ?
C9C C10C C12C 117.9(12) . . ?
C9C C10C C11C 119.8(13) . . ?
C12C C10C C11C 122.2(13) . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C10C C12C C13C 120.7(13) . . ?
C10C C12C H12C 119.6 . . ?
C13C C12C H12C 119.6 . . ?
C15C C13C C14C 122.2(11) . . ?
C15C C13C C12C 116.3(12) . . ?
C14C C13C C12C 121.4(12) . . ?
O2C C14C C13C 120.1(11) . . ?
O2C C14C C8C 123.1(11) . . ?
C13C C14C C8C 116.8(11) . . ?
N2C C15C C13C 123.9(12) . . ?
N2C C15C H15C 118.0 . . ?
C13C C15C H15C 118.0 . . ?
C17C C16C C21C 119.5(13) . . ?
C17C C16C N2C 123.8(11) . . ?
C21C C16C N2C 116.4(12) . . ?
C18C C17C C16C 121.9(13) . . ?
C18C C17C H17C 119.1 . . ?
C16C C17C H17C 119.1 . . ?
C17C C18C C19C 118.8(14) . . ?
C17C C18C H18C 120.6 . . ?
C19C C18C H18C 120.6 . . ?
C18C C19C C20C 121.4(13) . . ?
C18C C19C H19C 119.3 . . ?
C20C C19C H19C 119.3 . . ?
C21C C20C C19C 118.3(12) . . ?
C21C C20C H20C 120.9 . . ?
C19C C20C H20C 120.9 . . ?
C20C C21C O3C 121.9(11) . . ?
C20C C21C C16C 120.0(13) . . ?
O3C C21C C16C 118.0(12) . . ?
O4C C22C C27C 117.3(13) . . ?
O4C C22C C23C 123.9(16) . . ?
C27C C22C C23C 118.8(16) . . ?
C24C C23C C22C 117.0(17) . . ?
C24C C23C H23C 121.5 . . ?
C22C C23C H23C 121.5 . . ?
C25C C24C C23C 124.0(16) . . ?
C25C C24C H24C 118.0 . . ?
C23C C24C H24C 118.0 . . ?
C26C C25C C24C 117.9(17) . . ?
C26C C25C H25C 121.0 . . ?
C24C C25C H25C 121.0 . . ?
C25C C26C C27C 120.9(17) . . ?
C25C C26C H26C 119.5 . . ?
C27C C26C H26C 119.5 . . ?
C22C C27C C26C 120.9(14) . . ?
C22C C27C N3C 117.6(14) . . ?
C26C C27C N3C 121.5(15) . . ?
N3C C28C C29C 125.7(13) . . ?
N3C C28C H28C 117.1 . . ?
C29C C28C H28C 117.1 . . ?
C30C C29C C28C 116.5(12) . . ?
C30C C29C C35C 121.7(12) . . ?
C28C C29C C35C 121.9(13) . . ?
C31C C30C C29C 122.5(13) . . ?
C31C C30C H30C 118.7 . . ?
C29C C30C H30C 118.7 . . ?
C30C C31C C33C 117.2(13) . . ?
C30C C31C C32C 121.9(13) . . ?
C33C C31C C32C 120.9(13) . . ?
C31C C32C H32G 109.5 . . ?
C31C C32C H32H 109.5 . . ?
H32G C32C H32H 109.5 . . ?
C31C C32C H32I 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
C31C C33C C34C 123.7(13) . . ?
C31C C33C H33C 118.2 . . ?
C34C C33C H33C 118.2 . . ?
C33C C34C C35C 119.1(12) . . ?
C33C C34C C36C 116.3(11) . . ?
C35C C34C C36C 124.6(12) . . ?
O5C C35C C29C 120.8(11) . . ?
O5C C35C C34C 123.4(11) . . ?
C29C C35C C34C 115.8(12) . . ?
N4C C36C C34C 124.3(12) . . ?
N4C C36C H36C 117.8 . . ?
C34C C36C H36C 117.8 . . ?
C42C C37C C38C 120.9(12) . . ?
C42C C37C N4C 114.2(11) . . ?
C38C C37C N4C 124.8(12) . . ?
C39C C38C C37C 118.8(14) . . ?
C39C C38C H38C 120.6 . . ?
C37C C38C H38C 120.6 . . ?
C40C C39C C38C 120.7(13) . . ?
C40C C39C H39C 119.7 . . ?
C38C C39C H39C 119.7 . . ?
C39C C40C C41C 122.2(13) . . ?
C39C C40C H40C 118.9 . . ?
C41C C40C H40C 118.9 . . ?
C40C C41C C42C 118.8(14) . . ?
C40C C41C H41C 120.6 . . ?
C42C C41C H41C 120.6 . . ?
O6C C42C C41C 122.7(12) . . ?
O6C C42C C37C 118.8(11) . . ?
C41C C42C C37C 118.5(12) . . ?
C7A N1A C6A 125.2(11) . . ?
C7A N1A H1AA 117.4 . . ?
C6A N1A H1AA 117.4 . . ?
C15A N2A C16A 121.9(11) . . ?
C15A N2A Ni1 124.0(8) . . ?
C16A N2A Ni1 114.1(8) . . ?
C28A N3A C27A 126.6(10) . . ?
C28A N3A H3AA 116.7 . . ?
C27A N3A H3AA 116.7 . . ?
C36A N4A C37A 120.6(10) . . ?
C36A N4A Ni1 125.8(8) . . ?
C37A N4A Ni1 113.5(7) . . ?
C7B N1B C6B 126.2(10) . . ?
C7B N1B H1BA 116.9 . . ?
C6B N1B H1BA 116.9 . . ?
C15B N2B C16B 120.4(11) . . ?
C15B N2B Ni2 125.1(8) . . ?
C16B N2B Ni2 114.0(8) . . ?
C28B N3B C27B 120.5(11) . . ?
C28B N3B Ni2 125.1(9) . . ?
C27B N3B Ni2 113.4(8) . . ?
C36B N4B C37B 127.0(10) . . ?
C36B N4B H4BA 116.5 . . ?
C37B N4B H4BA 116.5 . . ?
C7C N1C C6C 121.0(11) . . ?
C7C N1C Ni3 125.0(9) . . ?
C6C N1C Ni3 113.8(8) . . ?
C15C N2C C16C 125.6(11) . . ?
C15C N2C H2CA 117.2 . . ?
C16C N2C H2CA 117.2 . . ?
C28C N3C C27C 127.0(13) . . ?
C28C N3C H3CA 116.5 . . ?
C27C N3C H3CA 116.5 . . ?
C36C N4C C37C 122.4(11) . . ?
C36C N4C Ni3 126.1(8) . . ?
C37C N4C Ni3 111.2(8) . . ?
C1C O1C Ni3 112.5(8) . . ?
C1C O1C H1J 123.8 . . ?
Ni3 O1C H1J 123.7 . . ?
C14C O2C Ni3 118.4(7) . . ?
C21C O3C H3C1 109.5 . . ?
C22C O4C H4 109.5 . . ?
C35C O5C Ni3 122.3(7) . . ?
C42C O6C Ni3 111.7(8) . . ?
C42C O6C H1K 124.1 . . ?
Ni3 O6C H1K 124.1 . . ?
O1 N1 O2 143(2) . . ?
O1 N1 O3 109(2) . . ?
O2 N1 O3 108.0(17) . . ?
O6 N2 O4 128.1(16) . . ?
O6 N2 O5 116.0(18) . . ?
O4 N2 O5 115.9(17) . . ?
O7 N3 O8 118(3) . . ?
O7 N3 O9 115(3) . . ?
O8 N3 O9 127(3) . . ?
O11 N4 O10 124(3) . . ?
O11 N4 O12 127(3) . . ?
O10 N4 O12 109(2) . . ?
O13 N5 O15 124.3(15) . . ?
O13 N5 O14 125.3(15) . . ?
O15 N5 O14 109.9(13) . . ?
O18 N6 O16 129(3) . . ?
O18 N6 O17 121(3) . . ?
O16 N6 O17 109(3) . . ?
C20 O20 H20 109.5 . . ?
O20 C20 H20D 109.5 . . ?
O20 C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
O20 C20 H20F 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C21 O21 H21 109.5 . . ?
O21 C21 H21D 109.5 . . ?
O21 C21 H21E 109.5 . . ?
H21D C21 H21E 109.5 . . ?
O21 C21 H21F 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C22 O22 H22 109.5 . . ?
O22 C22 H22A 109.5 . . ?
O22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O22 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 O23 H23 109.5 . . ?
O23 C23 H23D 109.5 . . ?
O23 C23 H23E 109.5 . . ?
H23D C23 H23E 109.5 . . ?
O23 C23 H23F 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C24 O24 H24 109.5 . . ?
O24 C24 H24D 109.5 . . ?
O24 C24 H24E 109.5 . . ?
H24D C24 H24E 109.5 . . ?
O24 C24 H24F 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C25 O25 H25 109.5 . . ?
O25 C25 H25D 109.5 . . ?
O25 C25 H25E 109.5 . . ?
H25D C25 H25E 109.5 . . ?
O25 C25 H25F 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?

_refine_diff_density_max         1.246
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.122




####################################################################### 
# 
# 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_Mon005
_database_code_depnum_ccdc_archive 'CCDC 1440004'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-13 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         
;
C78 H85 N6 Ni6 O20 S3, 2(C H4 O), Cl
;
_chemical_formula_sum            'C80 H93 Cl N6 Ni6 O22 S3'
_chemical_formula_weight         1974.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

_cell_length_a                   12.7711(17)
_cell_length_b                   21.197(3)
_cell_length_c                   15.366(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.636(2)
_cell_angle_gamma                90
_cell_volume                     4122.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4853
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      23.41

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.528
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
;
A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 5cm till resolution of 0.68
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 20 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49431
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         0.961
_diffrn_reflns_theta_max         26.516
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8544
_reflns_number_gt                6612
_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       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_refine_special_details          
;
The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
 All  hydrogen atoms were placed in the structure
factor calculation at idealized positions and were allowed to ride on
the neighboring atoms with relative isotropic displacement coefficients.


 

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+3.9945P] 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         8544
_refine_ls_number_parameters     556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.32917(3) 0.24393(2) 0.60139(2) 0.01677(9) Uani 1 1 d . . . . .
Ni2 Ni 0.38094(3) 0.13785(2) 0.72604(2) 0.01832(10) Uani 1 1 d . . . . .
Ni3 Ni 0.32255(3) 0.36410(2) 0.71836(2) 0.01721(10) Uani 1 1 d . . . . .
S1 S 0.5000 -0.20041(6) 0.7500 0.0573(5) Uani 1 2 d S T P . .
S2 S -0.16131(7) 0.39864(4) 0.39992(6) 0.0333(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0000 0.21116(5) 0.2500 0.0311(3) Uani 1 2 d S T P . .
C1 C 0.1509(2) 0.33593(13) 0.56520(18) 0.0168(6) Uani 1 1 d . . . . .
C2 C 0.0921(2) 0.38999(13) 0.58726(19) 0.0191(6) Uani 1 1 d . . . . .
C3 C -0.0029(2) 0.40580(14) 0.53508(19) 0.0213(6) Uani 1 1 d . . . . .
H3 H -0.0406 0.4419 0.5502 0.026 Uiso 1 1 calc R U . . .
C4 C -0.0440(2) 0.37075(14) 0.46229(19) 0.0211(6) Uani 1 1 d . . . . .
C5 C -0.1830(3) 0.34292(19) 0.3115(3) 0.0531(12) Uani 1 1 d . . . . .
H5A H -0.1208 0.3417 0.2804 0.080 Uiso 1 1 calc R U . . .
H5B H -0.2449 0.3557 0.2706 0.080 Uiso 1 1 calc R U . . .
H5C H -0.1951 0.3010 0.3350 0.080 Uiso 1 1 calc R U . . .
C6 C 0.0096(2) 0.31687(14) 0.44333(19) 0.0214(6) Uani 1 1 d . . . . .
H6 H -0.0188 0.2915 0.3949 0.026 Uiso 1 1 calc R U . . .
C7 C 0.1050(2) 0.29834(13) 0.49328(19) 0.0189(6) Uani 1 1 d . . . . .
C8 C 0.1459(2) 0.23847(13) 0.46662(19) 0.0194(6) Uani 1 1 d . . . . .
H8 H 0.1074 0.2183 0.4172 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2601(2) 0.14944(13) 0.47641(19) 0.0189(6) Uani 1 1 d . . . . .
C10 C 0.2054(3) 0.11427(14) 0.40791(19) 0.0239(7) Uani 1 1 d . . . . .
H10 H 0.1439 0.1311 0.3743 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2414(3) 0.05509(15) 0.3894(2) 0.0279(7) Uani 1 1 d . . . . .
H11 H 0.2041 0.0309 0.3433 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3321(3) 0.03056(15) 0.4381(2) 0.0284(7) Uani 1 1 d . . . . .
H12 H 0.3567 -0.0101 0.4246 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3865(2) 0.06504(14) 0.5060(2) 0.0238(7) Uani 1 1 d . . . . .
H13 H 0.4482 0.0479 0.5388 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3513(2) 0.12487(13) 0.52659(18) 0.0182(6) Uani 1 1 d . . . . .
C15 C 0.5000 0.01640(19) 0.7500 0.0210(9) Uani 1 2 d S T P . .
C16 C 0.4050(2) -0.01778(14) 0.72481(19) 0.0238(7) Uani 1 1 d . . . . .
C17 C 0.4075(3) -0.08396(15) 0.7249(2) 0.0304(8) Uani 1 1 d . . . . .
H17 H 0.3440 -0.1066 0.7074 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5000 -0.1172(2) 0.7500 0.0327(11) Uani 1 2 d S T P . .
C19 C 0.6326(8) -0.2200(4) 0.7698(12) 0.136(7) Uani 0.5 1 d . . P . .
H19A H 0.6399 -0.2658 0.7768 0.205 Uiso 0.5 1 calc R U P . .
H19B H 0.6651 -0.1991 0.8236 0.205 Uiso 0.5 1 calc R U P . .
H19C H 0.6680 -0.2063 0.7203 0.205 Uiso 0.5 1 calc R U P . .
C20 C 0.3014(2) 0.00988(14) 0.70013(19) 0.0235(7) Uani 1 1 d . . . . .
H20 H 0.2450 -0.0184 0.6820 0.028 Uiso 1 1 calc R U . . .
C21 C 0.1751(2) 0.09299(14) 0.67664(19) 0.0215(6) Uani 1 1 d . . . . .
C22 C 0.0846(2) 0.05666(15) 0.6544(2) 0.0252(7) Uani 1 1 d . . . . .
H22 H 0.0897 0.0120 0.6540 0.030 Uiso 1 1 calc R U . . .
C23 C -0.0118(3) 0.08512(16) 0.6330(2) 0.0314(8) Uani 1 1 d . . . . .
H23 H -0.0732 0.0601 0.6178 0.038 Uiso 1 1 calc R U . . .
C24 C -0.0197(2) 0.15031(16) 0.6334(2) 0.0290(7) Uani 1 1 d . . . . .
H24 H -0.0866 0.1698 0.6184 0.035 Uiso 1 1 calc R U . . .
C25 C 0.0690(2) 0.18702(15) 0.65559(19) 0.0225(7) Uani 1 1 d . . . . .
H25 H 0.0625 0.2317 0.6557 0.027 Uiso 1 1 calc R U . . .
C26 C 0.1677(2) 0.15955(14) 0.67773(18) 0.0196(6) Uani 1 1 d . . . . .
C27 C 0.3138(3) 0.14503(18) 0.9218(3) 0.0405(9) Uani 1 1 d . . . . .
H27A H 0.2956 0.1900 0.9209 0.061 Uiso 1 1 calc R U . . .
H27B H 0.3436 0.1327 0.9815 0.061 Uiso 1 1 calc R U . . .
H27C H 0.2502 0.1201 0.9032 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3188(2) 0.45292(14) 0.84946(19) 0.0205(6) Uani 1 1 d . . . . .
C29 C 0.3413(3) 0.48901(15) 0.9260(2) 0.0272(7) Uani 1 1 d . . . . .
H29 H 0.4035 0.4804 0.9653 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2752(3) 0.53658(16) 0.9451(2) 0.0314(8) Uani 1 1 d . . . . .
H30 H 0.2922 0.5605 0.9973 0.038 Uiso 1 1 calc R U . . .
C31 C 0.1831(3) 0.55024(15) 0.8884(2) 0.0296(8) Uani 1 1 d . . . . .
H31 H 0.1381 0.5836 0.9015 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1584(2) 0.51509(14) 0.8138(2) 0.0244(7) Uani 1 1 d . . . . .
H32 H 0.0957 0.5242 0.7754 0.029 Uiso 1 1 calc R U . . .
C33 C 0.2236(2) 0.46622(14) 0.79346(19) 0.0208(6) Uani 1 1 d . . . . .
C34 C 0.1220(2) 0.43080(14) 0.66194(19) 0.0208(6) Uani 1 1 d . . . . .
H34 H 0.0756 0.4648 0.6696 0.025 Uiso 1 1 calc R U . . .
C35 C 0.5000 0.26186(19) 0.7500 0.0180(8) Uani 1 2 d S T P . .
C36 C 0.1714(3) 0.31052(16) 0.8459(2) 0.0382(9) Uani 1 1 d . . . . .
H36A H 0.1870 0.3488 0.8811 0.057 Uiso 1 1 calc R U . . .
H36B H 0.1620 0.2749 0.8849 0.057 Uiso 1 1 calc R U . . .
H36C H 0.1065 0.3168 0.8051 0.057 Uiso 1 1 calc R U . . .
C37 C 0.4006(3) 0.49055(15) 0.6550(2) 0.0296(7) Uani 1 1 d . . . . .
H37A H 0.3314 0.5049 0.6266 0.044 Uiso 1 1 calc R U . . .
H37B H 0.4564 0.5115 0.6278 0.044 Uiso 1 1 calc R U . . .
H37C H 0.4082 0.5010 0.7176 0.044 Uiso 1 1 calc R U . . .
C38 C 0.3810(4) 0.3059(2) 0.4266(3) 0.0591(13) Uani 1 1 d . . . . .
H38A H 0.3167 0.3322 0.4251 0.071 Uiso 1 1 calc R U . . .
H38B H 0.3641 0.2684 0.3889 0.071 Uiso 1 1 calc R U . . .
C39 C 0.4712(4) 0.3436(2) 0.3959(4) 0.0733(16) Uani 1 1 d . . . . .
H39A H 0.4596 0.3895 0.4020 0.088 Uiso 1 1 calc R U . . .
H39B H 0.4780 0.3341 0.3338 0.088 Uiso 1 1 calc R U . . .
C40 C 0.5707(5) 0.3218(4) 0.4573(4) 0.108(2) Uani 1 1 d . . . . .
H40A H 0.6179 0.2968 0.4244 0.130 Uiso 1 1 calc R U . . .
H40B H 0.6104 0.3585 0.4844 0.130 Uiso 1 1 calc R U . . .
C41 C 0.5319(3) 0.2844(3) 0.5221(3) 0.0668(14) Uani 1 1 d . . . . .
H41A H 0.5622 0.2993 0.5811 0.080 Uiso 1 1 calc R U . . .
H41B H 0.5540 0.2400 0.5159 0.080 Uiso 1 1 calc R U . . .
C42 C 0.8872(4) 0.1236(2) 0.4175(3) 0.0609(13) Uani 1 1 d . . . . .
H42A H 0.9636 0.1174 0.4315 0.091 Uiso 1 1 calc R U . . .
H42B H 0.8501 0.0935 0.4508 0.091 Uiso 1 1 calc R U . . .
H42C H 0.8691 0.1667 0.4330 0.091 Uiso 1 1 calc R U . . .
N1 N 0.22903(19) 0.21016(11) 0.50337(15) 0.0184(5) Uani 1 1 d . . . . .
N2 N 0.27875(19) 0.06894(11) 0.70045(16) 0.0200(5) Uani 1 1 d . . . . .
N3 N 0.20469(19) 0.42583(11) 0.71892(15) 0.0190(5) Uani 1 1 d . . . . .
O1 O 0.42712(15) 0.29118(9) 0.70016(12) 0.0178(4) Uani 1 1 d . . . . .
O2 O 0.24289(15) 0.32190(9) 0.61027(12) 0.0187(4) Uani 1 1 d . . . . .
O3 O 0.40310(15) 0.15890(9) 0.59333(12) 0.0188(4) Uani 1 1 d . . . . .
O4 O 0.25509(15) 0.19508(9) 0.70026(13) 0.0187(4) Uani 1 1 d . . . . .
O5 O 0.41890(17) 0.28766(11) 0.51368(15) 0.0328(5) Uani 1 1 d . . . . .
O6 O 0.5000 0.20157(12) 0.7500 0.0180(6) Uani 1 2 d S T P . .
O7 O 0.5000 0.07832(13) 0.7500 0.0246(7) Uani 1 2 d S T P . .
O8 O 0.38822(19) 0.13403(12) 0.86453(15) 0.0329(6) Uani 1 1 d . . . . .
H8O H 0.450(3) 0.1440(17) 0.887(2) 0.040 Uiso 1 1 d . U . . .
O9 O 0.40891(17) 0.42294(10) 0.64458(14) 0.0219(5) Uani 1 1 d . . . . .
H9O H 0.473(3) 0.4153(15) 0.651(2) 0.026 Uiso 1 1 d . U . . .
O10 O 0.25660(17) 0.29752(10) 0.79775(14) 0.0232(5) Uani 1 1 d . . . . .
H10O H 0.251(3) 0.2660(16) 0.776(2) 0.028 Uiso 1 1 d . U . . .
O11 O 0.38362(16) 0.40792(9) 0.82884(13) 0.0218(5) Uani 1 1 d . . . . .
O67 O 0.8573(2) 0.11415(15) 0.32839(17) 0.0580(8) Uani 1 1 d . . . . .
H67 H 0.8914 0.1387 0.2997 0.087 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 N1 1.976(2) . ?
Ni1 O2 2.0010(19) . ?
Ni1 O3 2.046(2) . ?
Ni1 O1 2.0896(19) . ?
Ni1 O5 2.098(2) . ?
Ni1 O4 2.158(2) . ?
Ni1 Ni2 2.9708(6) . ?
Ni2 N2 1.963(2) . ?
Ni2 O7 1.9726(18) . ?
Ni2 O4 2.011(2) . ?
Ni2 O6 2.0306(18) . ?
Ni2 O8 2.119(2) . ?
Ni2 O3 2.143(2) . ?
Ni3 N3 1.995(2) . ?
Ni3 O11 2.000(2) . ?
Ni3 O2 2.0359(19) . ?
Ni3 O1 2.0856(19) . ?
Ni3 O9 2.095(2) . ?
Ni3 O10 2.112(2) . ?
S1 C19 1.731(10) . ?
S1 C19 1.732(10) 2_656 ?
S1 C18 1.764(5) . ?
S2 C4 1.769(3) . ?
S2 C5 1.794(4) . ?
C1 O2 1.316(3) . ?
C1 C7 1.424(4) . ?
C1 C2 1.435(4) . ?
C2 C3 1.403(4) . ?
C2 C34 1.447(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C6 1.383(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.406(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.452(4) . ?
C8 N1 1.283(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(4) . ?
C9 C14 1.409(4) . ?
C9 N1 1.425(4) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 O3 1.353(3) . ?
C15 O7 1.312(5) . ?
C15 C16 1.421(4) . ?
C15 C16 1.421(4) 2_656 ?
C16 C17 1.403(4) . ?
C16 C20 1.451(4) . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C17 1.385(4) 2_656 ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N2 1.285(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(4) . ?
C21 C26 1.414(4) . ?
C21 N2 1.421(4) . ?
C22 C23 1.371(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
C26 O4 1.353(3) . ?
C27 O8 1.398(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O11 1.329(3) . ?
C28 C29 1.400(4) . ?
C28 C33 1.421(4) . ?
C29 C30 1.371(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.368(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(4) . ?
C32 H32 0.9500 . ?
C33 N3 1.425(4) . ?
C34 N3 1.283(4) . ?
C34 H34 0.9500 . ?
C35 O6 1.278(5) . ?
C35 O1 1.284(3) 2_656 ?
C35 O1 1.284(3) . ?
C36 O10 1.422(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O9 1.447(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O5 1.415(4) . ?
C38 C39 1.528(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.550(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.413(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O5 1.433(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O67 1.386(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O6 Ni2 2.0306(18) 2_656 ?
O7 Ni2 1.9726(18) 2_656 ?
O8 H8O 0.84(4) . ?
O9 H9O 0.83(3) . ?
O10 H10O 0.75(3) . ?
O67 H67 0.8400 . ?

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
N1 Ni1 O2 92.56(9) . . ?
N1 Ni1 O3 83.79(9) . . ?
O2 Ni1 O3 173.92(8) . . ?
N1 Ni1 O1 172.55(9) . . ?
O2 Ni1 O1 80.59(8) . . ?
O3 Ni1 O1 103.28(8) . . ?
N1 Ni1 O5 91.36(9) . . ?
O2 Ni1 O5 91.81(9) . . ?
O3 Ni1 O5 93.13(9) . . ?
O1 Ni1 O5 85.96(8) . . ?
N1 Ni1 O4 93.61(9) . . ?
O2 Ni1 O4 92.94(8) . . ?
O3 Ni1 O4 82.47(8) . . ?
O1 Ni1 O4 89.70(8) . . ?
O5 Ni1 O4 172.96(8) . . ?
N1 Ni1 Ni2 106.46(7) . . ?
O2 Ni1 Ni2 131.19(6) . . ?
O3 Ni1 Ni2 46.15(6) . . ?
O1 Ni1 Ni2 80.45(5) . . ?
O5 Ni1 Ni2 130.92(7) . . ?
O4 Ni1 Ni2 42.59(5) . . ?
N2 Ni2 O7 92.11(10) . . ?
N2 Ni2 O4 85.23(9) . . ?
O7 Ni2 O4 177.34(8) . . ?
N2 Ni2 O6 173.20(9) . . ?
O7 Ni2 O6 81.47(8) . . ?
O4 Ni2 O6 101.19(8) . . ?
N2 Ni2 O8 96.43(10) . . ?
O7 Ni2 O8 81.85(7) . . ?
O4 Ni2 O8 98.52(9) . . ?
O6 Ni2 O8 84.92(7) . . ?
N2 Ni2 O3 97.63(9) . . ?
O7 Ni2 O3 96.60(6) . . ?
O4 Ni2 O3 83.69(8) . . ?
O6 Ni2 O3 81.00(5) . . ?
O8 Ni2 O3 165.91(9) . . ?
N2 Ni2 Ni1 110.42(7) . . ?
O7 Ni2 Ni1 134.79(4) . . ?
O4 Ni2 Ni1 46.58(6) . . ?
O6 Ni2 Ni1 73.18(5) . . ?
O8 Ni2 Ni1 130.74(7) . . ?
O3 Ni2 Ni1 43.53(5) . . ?
N3 Ni3 O11 84.32(9) . . ?
N3 Ni3 O2 89.78(9) . . ?
O11 Ni3 O2 173.04(8) . . ?
N3 Ni3 O1 169.55(9) . . ?
O11 Ni3 O1 105.88(8) . . ?
O2 Ni3 O1 79.89(7) . . ?
N3 Ni3 O9 93.64(9) . . ?
O11 Ni3 O9 90.51(9) . . ?
O2 Ni3 O9 93.56(8) . . ?
O1 Ni3 O9 88.63(8) . . ?
N3 Ni3 O10 94.40(9) . . ?
O11 Ni3 O10 87.74(9) . . ?
O2 Ni3 O10 89.04(8) . . ?
O1 Ni3 O10 83.91(8) . . ?
O9 Ni3 O10 171.56(9) . . ?
C19 S1 C19 152.2(6) . 2_656 ?
C19 S1 C18 103.9(3) . . ?
C19 S1 C18 103.9(3) 2_656 . ?
C4 S2 C5 102.99(16) . . ?
O2 C1 C7 121.9(3) . . ?
O2 C1 C2 121.0(2) . . ?
C7 C1 C2 117.1(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C34 115.3(3) . . ?
C1 C2 C34 125.0(3) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C6 C4 C3 117.9(3) . . ?
C6 C4 S2 124.7(2) . . ?
C3 C4 S2 117.4(2) . . ?
S2 C5 H5A 109.5 . . ?
S2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 122.2(3) . . ?
C4 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C1 120.3(3) . . ?
C6 C7 C8 114.1(3) . . ?
C1 C7 C8 125.5(3) . . ?
N1 C8 C7 126.3(3) . . ?
N1 C8 H8 116.8 . . ?
C7 C8 H8 116.8 . . ?
C10 C9 C14 120.6(3) . . ?
C10 C9 N1 124.8(3) . . ?
C14 C9 N1 114.6(2) . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
O3 C14 C13 121.1(3) . . ?
O3 C14 C9 120.2(2) . . ?
C13 C14 C9 118.6(3) . . ?
O7 C15 C16 120.64(19) . . ?
O7 C15 C16 120.64(19) . 2_656 ?
C16 C15 C16 118.7(4) . 2_656 ?
C17 C16 C15 119.4(3) . . ?
C17 C16 C20 115.1(3) . . ?
C15 C16 C20 125.5(3) . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C17 118.9(4) 2_656 . ?
C17 C18 S1 120.6(2) 2_656 . ?
C17 C18 S1 120.6(2) . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C16 126.2(3) . . ?
N2 C20 H20 116.9 . . ?
C16 C20 H20 116.9 . . ?
C22 C21 C26 120.0(3) . . ?
C22 C21 N2 125.4(3) . . ?
C26 C21 N2 114.6(3) . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
O4 C26 C25 121.3(3) . . ?
O4 C26 C21 120.3(3) . . ?
C25 C26 C21 118.3(3) . . ?
O8 C27 H27A 109.5 . . ?
O8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O11 C28 C29 121.9(3) . . ?
O11 C28 C33 120.5(3) . . ?
C29 C28 C33 117.6(3) . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 120.1(3) . . ?
C32 C33 N3 125.9(3) . . ?
C28 C33 N3 114.1(3) . . ?
N3 C34 C2 126.8(3) . . ?
N3 C34 H34 116.6 . . ?
C2 C34 H34 116.6 . . ?
O6 C35 O1 118.94(18) . 2_656 ?
O6 C35 O1 118.94(18) . . ?
O1 C35 O1 122.1(4) 2_656 . ?
O10 C36 H36A 109.5 . . ?
O10 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O10 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 C37 H37A 109.5 . . ?
O9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O5 C38 C39 104.9(4) . . ?
O5 C38 H38A 110.8 . . ?
C39 C38 H38A 110.8 . . ?
O5 C38 H38B 110.8 . . ?
C39 C38 H38B 110.8 . . ?
H38A C38 H38B 108.8 . . ?
C38 C39 C40 104.3(4) . . ?
C38 C39 H39A 110.9 . . ?
C40 C39 H39A 110.9 . . ?
C38 C39 H39B 110.9 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
C41 C40 C39 105.1(4) . . ?
C41 C40 H40A 110.7 . . ?
C39 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
C40 C41 O5 110.7(4) . . ?
C40 C41 H41A 109.5 . . ?
O5 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
O5 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
O67 C42 H42A 109.5 . . ?
O67 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O67 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C8 N1 C9 122.7(2) . . ?
C8 N1 Ni1 125.4(2) . . ?
C9 N1 Ni1 111.84(18) . . ?
C20 N2 C21 123.5(3) . . ?
C20 N2 Ni2 125.5(2) . . ?
C21 N2 Ni2 110.89(18) . . ?
C34 N3 C33 122.4(3) . . ?
C34 N3 Ni3 127.1(2) . . ?
C33 N3 Ni3 110.49(18) . . ?
C35 O1 Ni3 134.82(16) . . ?
C35 O1 Ni1 121.2(2) . . ?
Ni3 O1 Ni1 96.92(8) . . ?
C1 O2 Ni1 127.73(17) . . ?
C1 O2 Ni3 130.11(18) . . ?
Ni1 O2 Ni3 101.45(8) . . ?
C14 O3 Ni1 109.43(17) . . ?
C14 O3 Ni2 119.84(17) . . ?
Ni1 O3 Ni2 90.32(8) . . ?
C26 O4 Ni2 108.97(17) . . ?
C26 O4 Ni1 120.73(17) . . ?
Ni2 O4 Ni1 90.83(8) . . ?
C38 O5 C41 108.2(3) . . ?
C38 O5 Ni1 125.5(2) . . ?
C41 O5 Ni1 123.4(2) . . ?
C35 O6 Ni2 131.70(6) . . ?
C35 O6 Ni2 131.70(6) . 2_656 ?
Ni2 O6 Ni2 96.61(11) . 2_656 ?
C15 O7 Ni2 129.77(6) . . ?
C15 O7 Ni2 129.77(6) . 2_656 ?
Ni2 O7 Ni2 100.46(12) . 2_656 ?
C27 O8 Ni2 133.1(2) . . ?
C27 O8 H8O 112(3) . . ?
Ni2 O8 H8O 108(3) . . ?
C37 O9 Ni3 118.56(18) . . ?
C37 O9 H9O 105(2) . . ?
Ni3 O9 H9O 114(2) . . ?
C36 O10 Ni3 124.23(19) . . ?
C36 O10 H10O 112(3) . . ?
Ni3 O10 H10O 111(3) . . ?
C28 O11 Ni3 110.54(17) . . ?
C42 O67 H67 109.5 . . ?

_refine_diff_density_max         0.587
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.084



