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

data_bn_nimxbpy
_database_code_depnum_ccdc_archive 'CCDC 1446804'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;

_audit_creation_date             2016-01-11T14:29:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C88 H96 N28 Ni3 O24 W2'
_chemical_formula_sum            'C88 H96 N28 Ni3 O24 W2'
_chemical_formula_weight         2473.75
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   20.8411(2)
_cell_length_b                   22.3516(2)
_cell_length_c                   24.0111(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11185.14(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    34994
_cell_measurement_theta_min      3.687
_cell_measurement_theta_max      67.342

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             4976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0406
-10 -6 -8 0.0787
-8 10 7 0.0932
0 1 0 0.1645
0 0 1 0.1293
1 -1 0 0.0917
1 1 0 0.1049
-12 -2 -7 0.0624
1 0 -1 0.1491
1 -1 -1 0.0904
2 1 2 0.0309


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.899
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_T_max  0.7
_shelx_estimated_absorpt_T_min   0.21
_shelx_estimated_absorpt_T_max   0.591

#----------------------------------------------------------------------------#
#               SQUEEZE RESULTS (APPEND TO CIF)                              #
#----------------------------------------------------------------------------#
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.134 0.129 -0.066 2618 649 ' '
_platon_squeeze_details          
;
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3756
_diffrn_orient_matrix_ub_11      -0.0568665
_diffrn_orient_matrix_ub_12      -0.0161463
_diffrn_orient_matrix_ub_13      -0.0381356
_diffrn_orient_matrix_ub_21      -0.0029024
_diffrn_orient_matrix_ub_22      -0.0627985
_diffrn_orient_matrix_ub_23      0.0263037
_diffrn_orient_matrix_ub_31      -0.0471469
_diffrn_orient_matrix_ub_32      0.0233553
_diffrn_orient_matrix_ub_33      0.0443904
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.1301
_diffrn_reflns_number            149576
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.434
_diffrn_reflns_theta_max         68.432
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_coverage         0.85
_reflns_number_total             20381
_reflns_number_gt                16837
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         20381
_refine_ls_number_parameters     1171
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.028(7)
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.71
_refine_diff_density_rms         0.066

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
W1 W 0.35546(2) 0.58150(2) 0.62504(2) 0.03986(9) Uani 1 1 d . . . . .
W2 W 0.55288(2) 0.40444(2) 0.42113(2) 0.04926(11) Uani 1 1 d . . . . .
Ni1 Ni 0.39232(6) 0.58712(7) 0.40377(5) 0.0473(3) Uani 1 1 d . . . . .
Ni2 Ni 0.60454(7) 0.55710(7) 0.58606(6) 0.0562(4) Uani 1 1 d . . . . .
Ni3 Ni 0.39636(6) 0.34883(6) 0.58986(6) 0.0451(3) Uani 1 1 d . . . . .
C11 C 0.3791(4) 0.5879(4) 0.5374(3) 0.0438(18) Uani 1 1 d . . . . .
N11 N 0.3889(3) 0.5912(3) 0.4906(3) 0.0544(17) Uani 1 1 d . . . . .
C12 C 0.4576(4) 0.5640(3) 0.6212(3) 0.0467(19) Uani 1 1 d . . . . .
N12 N 0.5115(3) 0.5559(3) 0.6150(3) 0.0535(18) Uani 1 1 d . . . . .
C13 C 0.3640(4) 0.4893(4) 0.5975(3) 0.0428(18) Uani 1 1 d . . . . .
N13 N 0.3743(3) 0.4397(3) 0.5881(3) 0.0482(17) Uani 1 1 d . . . . .
C14 C 0.2640(4) 0.5595(5) 0.5880(4) 0.064(3) Uani 1 1 d . . . . .
N14 N 0.2171(4) 0.5470(5) 0.5662(4) 0.085(3) Uani 1 1 d . . . . .
C15 C 0.3653(5) 0.5269(4) 0.6992(4) 0.056(2) Uani 1 1 d . . . . .
N15 N 0.3693(4) 0.4976(4) 0.7384(3) 0.071(2) Uani 1 1 d . . . . .
C16 C 0.3289(5) 0.6686(4) 0.5960(4) 0.074(3) Uani 1 1 d . . . . .
N16 N 0.3118(6) 0.7142(4) 0.5790(5) 0.129(5) Uani 1 1 d . . . . .
C17 C 0.4017(5) 0.6427(4) 0.6813(4) 0.071(3) Uani 1 1 d . . . . .
N17 N 0.4295(5) 0.6731(4) 0.7104(5) 0.105(4) Uani 1 1 d . . . . .
C18 C 0.2821(4) 0.6103(4) 0.6832(4) 0.055(2) Uani 1 1 d . . . . .
N18 N 0.2442(5) 0.6258(5) 0.7120(4) 0.091(3) Uani 1 1 d . . . . .
C21 C 0.4823(4) 0.4748(4) 0.4094(4) 0.050(2) Uani 1 1 d . . . . .
N21 N 0.4465(4) 0.5115(3) 0.4069(3) 0.0567(18) Uani 1 1 d . . . . .
C22 C 0.5675(4) 0.4700(4) 0.4858(4) 0.053(2) Uani 1 1 d . . . . .
N22 N 0.5765(4) 0.5053(4) 0.5198(3) 0.063(2) Uani 1 1 d . . . . .
C23 C 0.4979(4) 0.3742(4) 0.4929(4) 0.051(2) Uani 1 1 d . . . . .
N23 N 0.4653(3) 0.3600(3) 0.5289(3) 0.0525(18) Uani 1 1 d . . . . .
C24 C 0.4656(5) 0.3675(4) 0.3848(5) 0.070(3) Uani 1 1 d . . . . .
N24 N 0.4192(4) 0.3490(5) 0.3658(4) 0.092(3) Uani 1 1 d . . . . .
C25 C 0.5719(6) 0.3942(5) 0.3345(5) 0.080(3) Uani 1 1 d . . . . .
N25 N 0.5806(6) 0.3907(5) 0.2878(4) 0.120(4) Uani 1 1 d . . . . .
C26 C 0.6145(6) 0.4730(5) 0.3933(5) 0.082(3) Uani 1 1 d . . . . .
N26 N 0.6485(6) 0.5095(5) 0.3788(5) 0.121(4) Uani 1 1 d . . . . .
C27 C 0.6423(5) 0.3807(5) 0.4593(5) 0.083(3) Uani 1 1 d . . . . .
N27 N 0.6911(4) 0.3697(5) 0.4808(5) 0.108(4) Uani 1 1 d . . . . .
C28 C 0.5652(4) 0.3086(5) 0.4134(4) 0.062(2) Uani 1 1 d . . . . .
N28 N 0.5734(5) 0.2587(4) 0.4093(4) 0.087(3) Uani 1 1 d . . . . .
N31 N 0.3091(3) 0.5368(3) 0.4000(3) 0.0532(18) Uani 1 1 d . . . . .
C32 C 0.2767(5) 0.5148(5) 0.4439(4) 0.079(3) Uani 1 1 d . . . . .
H32 H 0.2868 0.5287 0.4794 0.095 Uiso 1 1 calc R U . . .
C33 C 0.2286(6) 0.4717(5) 0.4384(5) 0.092(4) Uani 1 1 d . . . . .
H33 H 0.2058 0.4591 0.4696 0.11 Uiso 1 1 calc R U . . .
C34 C 0.2152(5) 0.4483(5) 0.3876(4) 0.066(3) Uani 1 1 d . . . . .
C35 C 0.2463(5) 0.4706(4) 0.3419(4) 0.065(3) Uani 1 1 d . . . . .
H35 H 0.2367 0.4567 0.3064 0.078 Uiso 1 1 calc R U . . .
C36 C 0.2932(4) 0.5148(4) 0.3501(4) 0.054(2) Uani 1 1 d . . . . .
O37 O 0.1689(3) 0.4067(4) 0.3858(3) 0.093(2) Uani 1 1 d . . . . .
C38 C 0.1552(6) 0.3776(6) 0.3341(5) 0.099(4) Uani 1 1 d . . . . .
H38A H 0.1212 0.3492 0.3393 0.149 Uiso 1 1 calc R U . . .
H38B H 0.1424 0.4068 0.307 0.149 Uiso 1 1 calc R U . . .
H38C H 0.193 0.3572 0.3212 0.149 Uiso 1 1 calc R U . . .
N39 N 0.3811(3) 0.5735(3) 0.3176(3) 0.0561(19) Uani 1 1 d . . . . .
C40 C 0.4191(5) 0.5935(5) 0.2764(4) 0.078(3) Uani 1 1 d . . . . .
H40 H 0.457 0.6126 0.2864 0.093 Uiso 1 1 calc R U . . .
C41 C 0.4063(6) 0.5879(6) 0.2212(4) 0.090(4) Uani 1 1 d . . . . .
H41 H 0.4337 0.603 0.1941 0.108 Uiso 1 1 calc R U . . .
C42 C 0.3494(7) 0.5581(6) 0.2075(4) 0.094(4) Uani 1 1 d . . . . .
C43 C 0.3121(5) 0.5336(5) 0.2485(4) 0.072(3) Uani 1 1 d . . . . .
H43 H 0.2752 0.5124 0.2394 0.086 Uiso 1 1 calc R U . . .
C44 C 0.3296(5) 0.5407(4) 0.3029(3) 0.057(2) Uani 1 1 d . . . . .
O45 O 0.3258(6) 0.5504(5) 0.1545(3) 0.148(5) Uani 1 1 d . . . . .
C46 C 0.3668(7) 0.5727(7) 0.1106(6) 0.137(6) Uiso 1 1 d . . . . .
H46A H 0.3469 0.5656 0.0751 0.206 Uiso 1 1 calc R U . . .
H46B H 0.3734 0.6149 0.1155 0.206 Uiso 1 1 calc R U . . .
H46C H 0.4074 0.5524 0.112 0.206 Uiso 1 1 calc R U . . .
N47 N 0.3516(3) 0.6715(3) 0.3947(3) 0.0508(16) Uani 1 1 d . . . . .
C48 C 0.2892(5) 0.6845(5) 0.3958(4) 0.068(3) Uani 1 1 d . . . . .
H48 H 0.2607 0.6543 0.4055 0.081 Uiso 1 1 calc R U . . .
C49 C 0.2647(5) 0.7400(5) 0.3833(5) 0.075(3) Uani 1 1 d . . . . .
H49 H 0.2207 0.7471 0.3829 0.09 Uiso 1 1 calc R U . . .
C50 C 0.3085(6) 0.7849(5) 0.3712(5) 0.081(3) Uani 1 1 d . . . . .
C51 C 0.3732(4) 0.7737(4) 0.3712(4) 0.066(2) Uani 1 1 d . . . . .
H51 H 0.4029 0.8035 0.3633 0.079 Uiso 1 1 calc R U . . .
C52 C 0.3916(4) 0.7172(4) 0.3832(4) 0.052(2) Uani 1 1 d . . . . .
O53 O 0.2812(4) 0.8395(4) 0.3564(4) 0.099(3) Uani 1 1 d . . . . .
C54 C 0.3260(6) 0.8864(5) 0.3379(6) 0.118(5) Uani 1 1 d . . . . .
H54A H 0.3024 0.922 0.3288 0.177 Uiso 1 1 calc R U . . .
H54B H 0.3559 0.8951 0.3672 0.177 Uiso 1 1 calc R U . . .
H54C H 0.3489 0.8728 0.3056 0.177 Uiso 1 1 calc R U . . .
N55 N 0.4733(3) 0.6408(3) 0.3961(3) 0.0543(19) Uani 1 1 d . . . . .
C56 C 0.5332(4) 0.6219(5) 0.3961(4) 0.068(3) Uani 1 1 d . . . . .
H56 H 0.5413 0.5822 0.4054 0.081 Uiso 1 1 calc R U . . .
C57 C 0.5850(5) 0.6588(5) 0.3828(5) 0.077(3) Uani 1 1 d . . . . .
H57 H 0.6267 0.6441 0.3831 0.093 Uiso 1 1 calc R U . . .
C58 C 0.5725(5) 0.7184(5) 0.3691(5) 0.075(3) Uani 1 1 d . . . . .
C59 C 0.5093(5) 0.7385(4) 0.3698(5) 0.074(3) Uani 1 1 d . . . . .
H59 H 0.4997 0.7781 0.3614 0.088 Uiso 1 1 calc R U . . .
C60 C 0.4619(4) 0.6994(4) 0.3829(4) 0.057(2) Uani 1 1 d . . . . .
O61 O 0.6170(4) 0.7583(4) 0.3526(5) 0.123(4) Uani 1 1 d . . . . .
C62 C 0.6815(6) 0.7370(6) 0.3452(7) 0.131(6) Uani 1 1 d . . . . .
H62A H 0.7085 0.7694 0.3335 0.197 Uiso 1 1 calc R U . . .
H62B H 0.6972 0.7212 0.3799 0.197 Uiso 1 1 calc R U . . .
H62C H 0.682 0.706 0.3175 0.197 Uiso 1 1 calc R U . . .
N63 N 0.5904(4) 0.6399(4) 0.5460(3) 0.066(2) Uani 1 1 d . . . . .
C64 C 0.5348(5) 0.6715(5) 0.5431(5) 0.075(3) Uani 1 1 d . . . . .
H64 H 0.497 0.6534 0.555 0.09 Uiso 1 1 calc R U . . .
C65 C 0.5322(6) 0.7287(5) 0.5235(5) 0.087(4) Uani 1 1 d . . . . .
H65 H 0.4929 0.7483 0.521 0.105 Uiso 1 1 calc R U . . .
C66 C 0.5861(7) 0.7567(6) 0.5078(5) 0.093(4) Uani 1 1 d . . . . .
C67 C 0.6438(6) 0.7268(5) 0.5066(4) 0.085(3) Uani 1 1 d . . . . .
H67 H 0.6809 0.7453 0.4936 0.102 Uiso 1 1 calc R U . . .
C68 C 0.6449(5) 0.6678(5) 0.5255(4) 0.074(3) Uani 1 1 d . . . . .
O69 O 0.5827(5) 0.8148(4) 0.4910(4) 0.126(4) Uani 1 1 d . . . . .
C70 C 0.6379(8) 0.8464(7) 0.4721(8) 0.160(7) Uani 1 1 d . . . . .
H70A H 0.626 0.8865 0.4622 0.24 Uiso 1 1 calc R U . . .
H70B H 0.6694 0.8476 0.5013 0.24 Uiso 1 1 calc R U . . .
H70C H 0.6556 0.8265 0.4402 0.24 Uiso 1 1 calc R U . . .
N71 N 0.6937(3) 0.5747(3) 0.5494(3) 0.079(3) Uani 1 1 d G . . . .
C72 C 0.7448(4) 0.5347(3) 0.5497(4) 0.115(5) Uani 1 1 d G . . . .
H72 H 0.7395 0.4966 0.5645 0.138 Uiso 1 1 calc R U . . .
C73 C 0.8038(3) 0.5519(5) 0.5281(5) 0.162(8) Uani 1 1 d G . . . .
H73 H 0.838 0.5251 0.5283 0.194 Uiso 1 1 calc R U . . .
C74 C 0.8117(3) 0.6089(5) 0.5061(5) 0.196(10) Uani 1 1 d DG . . . .
C75 C 0.7606(4) 0.6488(4) 0.5058(4) 0.124(6) Uani 1 1 d G . . . .
H75 H 0.7659 0.687 0.4911 0.148 Uiso 1 1 calc R U . . .
C76 C 0.7016(3) 0.6317(3) 0.5275(3) 0.082(3) Uani 1 1 d G . . . .
O77 O 0.8693(8) 0.6367(7) 0.4926(6) 0.214(6) Uiso 1 1 d D . . . .
C78 C 0.9259(11) 0.5973(12) 0.4983(11) 0.301(15) Uiso 1 1 d D . . . .
H78A H 0.964 0.6191 0.4884 0.451 Uiso 1 1 calc R U . . .
H78B H 0.9293 0.5838 0.5361 0.451 Uiso 1 1 calc R U . . .
H78C H 0.9213 0.5635 0.474 0.451 Uiso 1 1 calc R U . . .
N79 N 0.6325(3) 0.5968(4) 0.6609(3) 0.0584(19) Uani 1 1 d . . . . .
C80 C 0.6268(5) 0.6551(5) 0.6747(4) 0.068(3) Uani 1 1 d . . . . .
H80 H 0.607 0.681 0.6496 0.082 Uiso 1 1 calc R U . . .
C81 C 0.6485(5) 0.6773(5) 0.7231(4) 0.077(3) Uani 1 1 d . . . . .
H81 H 0.6451 0.7179 0.7307 0.092 Uiso 1 1 calc R U . . .
C82 C 0.6763(6) 0.6385(6) 0.7621(5) 0.090(4) Uani 1 1 d . . . . .
C83 C 0.6830(5) 0.5772(6) 0.7500(4) 0.082(3) Uani 1 1 d . . . . .
H83 H 0.7029 0.5509 0.7745 0.098 Uiso 1 1 calc R U . . .
C84 C 0.6573(5) 0.5580(5) 0.6978(4) 0.068(3) Uani 1 1 d . . . . .
O85 O 0.7012(4) 0.6636(4) 0.8089(3) 0.106(3) Uani 1 1 d . . . . .
C86 C 0.7354(8) 0.6234(7) 0.8492(7) 0.141(6) Uiso 1 1 d . . . . .
H86A H 0.7505 0.6465 0.8802 0.212 Uiso 1 1 calc R U . . .
H86B H 0.7064 0.5931 0.8622 0.212 Uiso 1 1 calc R U . . .
H86C H 0.7712 0.6048 0.8309 0.212 Uiso 1 1 calc R U . . .
N87 N 0.6346(4) 0.4832(3) 0.6307(3) 0.067(2) Uani 1 1 d . . . . .
C88 C 0.6338(5) 0.4249(5) 0.6136(4) 0.085(3) Uani 1 1 d . . . . .
H88 H 0.6179 0.4172 0.5781 0.101 Uiso 1 1 calc R U . . .
C89 C 0.6540(7) 0.3774(6) 0.6437(5) 0.103(4) Uani 1 1 d . . . . .
H89 H 0.6526 0.3386 0.6297 0.124 Uiso 1 1 calc R U . . .
C90 C 0.6769(6) 0.3899(6) 0.6964(5) 0.098(4) Uani 1 1 d . . . . .
C91 C 0.6800(6) 0.4485(6) 0.7157(5) 0.093(4) Uani 1 1 d . . . . .
H91 H 0.6961 0.4568 0.751 0.111 Uiso 1 1 calc R U . . .
C92 C 0.6590(4) 0.4939(5) 0.6818(4) 0.065(3) Uani 1 1 d . . . . .
O93 O 0.6994(6) 0.3479(4) 0.7330(4) 0.147(5) Uani 1 1 d . . . . .
C94 C 0.6942(9) 0.2865(8) 0.7153(7) 0.159(7) Uiso 1 1 d . . . . .
H94A H 0.7112 0.2608 0.7437 0.238 Uiso 1 1 calc R U . . .
H94B H 0.6499 0.2769 0.7089 0.238 Uiso 1 1 calc R U . . .
H94C H 0.718 0.281 0.6815 0.238 Uiso 1 1 calc R U . . .
N95 N 0.4611(3) 0.3570(3) 0.6545(3) 0.0490(17) Uani 1 1 d . . . . .
C96 C 0.4807(4) 0.4081(4) 0.6787(4) 0.059(2) Uani 1 1 d . . . . .
H96 H 0.4717 0.4438 0.6604 0.071 Uiso 1 1 calc R U . . .
C97 C 0.5134(5) 0.4113(5) 0.7292(4) 0.078(3) Uani 1 1 d . . . . .
H97 H 0.5264 0.4478 0.7441 0.094 Uiso 1 1 calc R U . . .
C98 C 0.5256(6) 0.3584(5) 0.7557(5) 0.086(4) Uani 1 1 d . . . . .
C99 C 0.5101(6) 0.3035(5) 0.7308(4) 0.077(3) Uani 1 1 d . . . . .
H99 H 0.5213 0.2673 0.7472 0.092 Uiso 1 1 calc R U . . .
C100 C 0.4775(4) 0.3057(4) 0.6812(4) 0.055(2) Uani 1 1 d . . . . .
O101 O 0.5554(5) 0.3647(4) 0.8060(4) 0.126(3) Uani 1 1 d . . . . .
C102 C 0.5729(9) 0.3090(6) 0.8358(6) 0.158(8) Uani 1 1 d . . . . .
H10A H 0.5934 0.3188 0.8704 0.236 Uiso 1 1 calc R U . . .
H10B H 0.5349 0.286 0.843 0.236 Uiso 1 1 calc R U . . .
H10C H 0.6018 0.286 0.8132 0.236 Uiso 1 1 calc R U . . .
N103 N 0.4245(3) 0.2603(3) 0.6046(3) 0.0549(19) Uani 1 1 d . . . . .
C104 C 0.4070(5) 0.2133(4) 0.5737(4) 0.075(3) Uani 1 1 d . . . . .
H104 H 0.3863 0.22 0.54 0.09 Uiso 1 1 calc R U . . .
C105 C 0.4187(6) 0.1543(4) 0.5904(5) 0.094(4) Uani 1 1 d . . . . .
H105 H 0.4046 0.1222 0.569 0.113 Uiso 1 1 calc R U . . .
C106 C 0.4530(6) 0.1448(4) 0.6414(5) 0.087(4) Uani 1 1 d . . . . .
C107 C 0.4717(5) 0.1929(4) 0.6707(4) 0.063(3) Uani 1 1 d . . . . .
H107 H 0.4947 0.1877 0.7036 0.076 Uiso 1 1 calc R U . . .
C108 C 0.4571(4) 0.2514(3) 0.6524(4) 0.051(2) Uani 1 1 d . . . . .
O109 O 0.4607(5) 0.0866(3) 0.6553(4) 0.126(3) Uani 1 1 d . . . . .
C110 C 0.4896(8) 0.0746(6) 0.7079(8) 0.153(7) Uani 1 1 d . . . . .
H11A H 0.4926 0.0321 0.7133 0.229 Uiso 1 1 calc R U . . .
H11B H 0.5318 0.0918 0.7088 0.229 Uiso 1 1 calc R U . . .
H11C H 0.4639 0.0918 0.7369 0.229 Uiso 1 1 calc R U . . .
N111 N 0.3182(3) 0.3354(3) 0.6439(3) 0.0469(17) Uani 1 1 d . . . . .
C112 C 0.3202(5) 0.3424(4) 0.6998(4) 0.056(2) Uani 1 1 d . . . . .
H112 H 0.3569 0.3586 0.7158 0.068 Uiso 1 1 calc R U . . .
C113 C 0.2703(5) 0.3267(4) 0.7336(4) 0.063(3) Uani 1 1 d . . . . .
H113 H 0.2722 0.3337 0.7717 0.076 Uiso 1 1 calc R U . . .
C114 C 0.2177(5) 0.3005(4) 0.7104(4) 0.063(3) Uani 1 1 d . . . . .
C115 C 0.2155(5) 0.2937(4) 0.6532(4) 0.061(3) Uani 1 1 d . . . . .
H115 H 0.1797 0.2768 0.6361 0.074 Uiso 1 1 calc R U . . .
C116 C 0.2669(4) 0.3124(3) 0.6220(3) 0.0482(19) Uani 1 1 d . . . . .
O117 O 0.1712(4) 0.2831(4) 0.7466(3) 0.089(2) Uani 1 1 d . . . . .
C118 C 0.1152(6) 0.2551(7) 0.7233(5) 0.120(6) Uani 1 1 d . . . . .
H11D H 0.0859 0.2449 0.7527 0.18 Uiso 1 1 calc R U . . .
H11E H 0.0946 0.2822 0.6979 0.18 Uiso 1 1 calc R U . . .
H11F H 0.1275 0.2195 0.7037 0.18 Uiso 1 1 calc R U . . .
N119 N 0.3228(4) 0.3272(3) 0.5362(3) 0.0529(18) Uani 1 1 d . . . . .
C120 C 0.3265(5) 0.3242(4) 0.4806(4) 0.062(3) Uani 1 1 d . . . . .
H120 H 0.3652 0.335 0.4641 0.074 Uiso 1 1 calc R U . . .
C121 C 0.2774(5) 0.3064(4) 0.4461(4) 0.066(3) Uani 1 1 d . . . . .
H121 H 0.2825 0.3061 0.4076 0.079 Uiso 1 1 calc R U . . .
C122 C 0.2209(4) 0.2893(4) 0.4702(4) 0.059(2) Uani 1 1 d . . . . .
C123 C 0.2152(5) 0.2907(4) 0.5276(4) 0.059(2) Uani 1 1 d . . . . .
H123 H 0.1771 0.2794 0.5447 0.071 Uiso 1 1 calc R U . . .
C124 C 0.2674(4) 0.3092(4) 0.5590(3) 0.049(2) Uani 1 1 d . . . . .
O125 O 0.1742(3) 0.2723(3) 0.4340(3) 0.081(2) Uani 1 1 d . . . . .
C126 C 0.1098(6) 0.2644(7) 0.4552(5) 0.107(5) Uani 1 1 d . . . . .
H12A H 0.0819 0.2525 0.4254 0.16 Uiso 1 1 calc R U . . .
H12B H 0.1099 0.2342 0.4836 0.16 Uiso 1 1 calc R U . . .
H12C H 0.0948 0.3015 0.4707 0.16 Uiso 1 1 calc R U . . .
O1 O 0.1801(5) 0.6946(5) 0.8002(4) 0.151(5) Uani 1 1 d . . . . .
H1A H 0.1984 0.6748 0.7745 0.226 Uiso 1 1 d R U . . .
H1B H 0.1495 0.6815 0.8202 0.226 Uiso 1 1 d R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
W1 C16 2.140(9) . ?
W1 C17 2.149(10) . ?
W1 C14 2.160(10) . ?
W1 C12 2.166(9) . ?
W1 C11 2.166(8) . ?
W1 C15 2.167(9) . ?
W1 C18 2.169(9) . ?
W1 C13 2.171(8) . ?
W2 C26 2.108(12) . ?
W2 C25 2.131(11) . ?
W2 C27 2.144(12) . ?
W2 C22 2.157(9) . ?
W2 C28 2.165(10) . ?
W2 C21 2.171(9) . ?
W2 C23 2.177(10) . ?
W2 C24 2.180(11) . ?
Ni1 N21 2.035(7) . ?
Ni1 N31 2.068(7) . ?
Ni1 N47 2.079(7) . ?
Ni1 N55 2.080(7) . ?
Ni1 N11 2.088(7) . ?
Ni1 N39 2.105(7) . ?
Ni2 N22 2.053(8) . ?
Ni2 N12 2.061(7) . ?
Ni2 N87 2.067(8) . ?
Ni2 N79 2.086(7) . ?
Ni2 N71 2.092(6) . ?
Ni2 N63 2.107(8) . ?
Ni3 N119 2.060(7) . ?
Ni3 N95 2.064(7) . ?
Ni3 N23 2.067(8) . ?
Ni3 N13 2.082(6) . ?
Ni3 N103 2.094(7) . ?
Ni3 N111 2.104(7) . ?
C11 N11 1.144(9) . ?
C12 N12 1.147(10) . ?
C13 N13 1.152(9) . ?
C14 N14 1.144(11) . ?
C15 N15 1.151(11) . ?
C16 N16 1.154(12) . ?
C17 N17 1.137(12) . ?
C18 N18 1.105(11) . ?
C21 N21 1.110(10) . ?
C22 N22 1.150(10) . ?
C23 N23 1.144(10) . ?
C24 N24 1.147(12) . ?
C25 N25 1.138(13) . ?
C26 N26 1.134(13) . ?
C27 N27 1.166(13) . ?
C28 N28 1.133(11) . ?
N31 C36 1.337(10) . ?
N31 C32 1.347(11) . ?
C32 C33 1.395(13) . ?
C32 H32 0.93 . ?
C33 C34 1.358(13) . ?
C33 H33 0.93 . ?
C34 O37 1.341(11) . ?
C34 C35 1.367(13) . ?
C35 C36 1.404(12) . ?
C35 H35 0.93 . ?
C36 C44 1.481(12) . ?
O37 C38 1.431(12) . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
N39 C40 1.344(11) . ?
N39 C44 1.347(11) . ?
C40 C41 1.357(13) . ?
C40 H40 0.93 . ?
C41 C42 1.400(15) . ?
C41 H41 0.93 . ?
C42 C43 1.368(15) . ?
C42 O45 1.377(12) . ?
C43 C44 1.364(12) . ?
C43 H43 0.93 . ?
O45 C46 1.446(15) . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
N47 C48 1.333(11) . ?
N47 C52 1.347(10) . ?
C48 C49 1.375(13) . ?
C48 H48 0.93 . ?
C49 C50 1.389(14) . ?
C49 H49 0.93 . ?
C50 C51 1.370(13) . ?
C50 O53 1.393(12) . ?
C51 C52 1.351(12) . ?
C51 H51 0.93 . ?
C52 C60 1.518(12) . ?
O53 C54 1.473(13) . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
N55 C56 1.318(11) . ?
N55 C60 1.367(10) . ?
C56 C57 1.395(12) . ?
C56 H56 0.93 . ?
C57 C58 1.397(14) . ?
C57 H57 0.93 . ?
C58 O61 1.345(11) . ?
C58 C59 1.392(13) . ?
C59 C60 1.357(12) . ?
C59 H59 0.93 . ?
O61 C62 1.437(14) . ?
C62 H62A 0.96 . ?
C62 H62B 0.96 . ?
C62 H62C 0.96 . ?
N63 C64 1.359(12) . ?
N63 C68 1.387(12) . ?
C64 C65 1.363(14) . ?
C64 H64 0.93 . ?
C65 C66 1.340(16) . ?
C65 H65 0.93 . ?
C66 O69 1.360(14) . ?
C66 C67 1.377(16) . ?
C67 C68 1.394(15) . ?
C67 H67 0.93 . ?
C68 C76 1.430(13) . ?
O69 C70 1.424(15) . ?
C70 H70A 0.96 . ?
C70 H70B 0.96 . ?
C70 H70C 0.96 . ?
N71 C72 1.39 . ?
N71 C76 1.39 . ?
C72 C73 1.39 . ?
C72 H72 0.93 . ?
C73 C74 1.39 . ?
C73 H73 0.93 . ?
C74 O77 1.389(15) . ?
C74 C75 1.39 . ?
C75 C76 1.39 . ?
C75 H75 0.93 . ?
O77 C78 1.48(2) . ?
C78 H78A 0.96 . ?
C78 H78B 0.96 . ?
C78 H78C 0.96 . ?
N79 C84 1.343(12) . ?
N79 C80 1.351(12) . ?
C80 C81 1.342(13) . ?
C80 H80 0.93 . ?
C81 C82 1.400(16) . ?
C81 H81 0.93 . ?
C82 O85 1.360(12) . ?
C82 C83 1.407(16) . ?
C83 C84 1.429(13) . ?
C83 H83 0.93 . ?
C84 C92 1.484(13) . ?
O85 C86 1.501(16) . ?
C86 H86A 0.96 . ?
C86 H86B 0.96 . ?
C86 H86C 0.96 . ?
N87 C92 1.350(11) . ?
N87 C88 1.366(12) . ?
C88 C89 1.351(14) . ?
C88 H88 0.93 . ?
C89 C90 1.381(16) . ?
C89 H89 0.93 . ?
C90 O93 1.370(13) . ?
C90 C91 1.390(16) . ?
C91 C92 1.374(14) . ?
C91 H91 0.93 . ?
O93 C94 1.440(17) . ?
C94 H94A 0.96 . ?
C94 H94B 0.96 . ?
C94 H94C 0.96 . ?
N95 C96 1.346(11) . ?
N95 C100 1.357(10) . ?
C96 C97 1.393(12) . ?
C96 H96 0.93 . ?
C97 C98 1.368(14) . ?
C97 H97 0.93 . ?
C98 O101 1.365(12) . ?
C98 C99 1.403(14) . ?
C99 C100 1.372(13) . ?
C99 H99 0.93 . ?
C100 C108 1.461(12) . ?
O101 C102 1.482(14) . ?
C102 H10A 0.96 . ?
C102 H10B 0.96 . ?
C102 H10C 0.96 . ?
N103 C104 1.336(11) . ?
N103 C108 1.349(10) . ?
C104 C105 1.399(13) . ?
C104 H104 0.93 . ?
C105 C106 1.433(16) . ?
C105 H105 0.93 . ?
C106 C107 1.344(14) . ?
C106 O109 1.353(11) . ?
C107 C108 1.412(11) . ?
C107 H107 0.93 . ?
O109 C110 1.423(16) . ?
C110 H11A 0.96 . ?
C110 H11B 0.96 . ?
C110 H11C 0.96 . ?
N111 C116 1.297(10) . ?
N111 C112 1.351(10) . ?
C112 C113 1.365(12) . ?
C112 H112 0.93 . ?
C113 C114 1.362(13) . ?
C113 H113 0.93 . ?
C114 O117 1.359(11) . ?
C114 C115 1.383(12) . ?
C115 C116 1.372(12) . ?
C115 H115 0.93 . ?
C116 C124 1.515(12) . ?
O117 C118 1.438(12) . ?
C118 H11D 0.96 . ?
C118 H11E 0.96 . ?
C118 H11F 0.96 . ?
N119 C120 1.338(11) . ?
N119 C124 1.341(11) . ?
C120 C121 1.376(12) . ?
C120 H120 0.93 . ?
C121 C122 1.367(13) . ?
C121 H121 0.93 . ?
C122 O125 1.357(10) . ?
C122 C123 1.384(12) . ?
C123 C124 1.387(12) . ?
C123 H123 0.93 . ?
O125 C126 1.446(12) . ?
C126 H12A 0.96 . ?
C126 H12B 0.96 . ?
C126 H12C 0.96 . ?
O1 H1A 0.85 . ?
O1 H1B 0.85 . ?

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
C16 W1 C17 75.0(4) . . ?
C16 W1 C14 81.1(4) . . ?
C17 W1 C14 143.0(4) . . ?
C16 W1 C12 113.8(4) . . ?
C17 W1 C12 72.6(3) . . ?
C14 W1 C12 144.0(3) . . ?
C16 W1 C11 71.5(3) . . ?
C17 W1 C11 117.8(4) . . ?
C14 W1 C11 79.3(3) . . ?
C12 W1 C11 75.4(3) . . ?
C16 W1 C15 143.5(3) . . ?
C17 W1 C15 78.5(4) . . ?
C14 W1 C15 107.1(4) . . ?
C12 W1 C15 80.8(3) . . ?
C11 W1 C15 144.4(3) . . ?
C16 W1 C18 76.0(3) . . ?
C17 W1 C18 73.9(4) . . ?
C14 W1 C18 73.2(4) . . ?
C12 W1 C18 140.7(3) . . ?
C11 W1 C18 140.0(3) . . ?
C15 W1 C18 72.8(3) . . ?
C16 W1 C13 141.8(3) . . ?
C17 W1 C13 139.3(4) . . ?
C14 W1 C13 74.4(3) . . ?
C12 W1 C13 74.7(3) . . ?
C11 W1 C13 75.4(3) . . ?
C15 W1 C13 73.0(3) . . ?
C18 W1 C13 122.4(3) . . ?
C26 W2 C25 69.8(4) . . ?
C26 W2 C27 77.6(5) . . ?
C25 W2 C27 103.3(4) . . ?
C26 W2 C22 69.5(4) . . ?
C25 W2 C22 138.6(4) . . ?
C27 W2 C22 74.8(4) . . ?
C26 W2 C28 128.3(4) . . ?
C25 W2 C28 77.7(4) . . ?
C27 W2 C28 71.9(4) . . ?
C22 W2 C28 135.8(3) . . ?
C26 W2 C21 81.1(4) . . ?
C25 W2 C21 94.4(4) . . ?
C27 W2 C21 145.4(4) . . ?
C22 W2 C21 72.4(3) . . ?
C28 W2 C21 141.8(3) . . ?
C26 W2 C23 142.9(4) . . ?
C25 W2 C23 146.9(4) . . ?
C27 W2 C23 92.4(4) . . ?
C22 W2 C23 73.4(3) . . ?
C28 W2 C23 79.8(3) . . ?
C21 W2 C23 88.3(3) . . ?
C26 W2 C24 131.1(4) . . ?
C25 W2 C24 74.0(4) . . ?
C27 W2 C24 143.4(4) . . ?
C22 W2 C24 131.5(3) . . ?
C28 W2 C24 71.9(3) . . ?
C21 W2 C24 70.0(3) . . ?
C23 W2 C24 76.1(4) . . ?
N21 Ni1 N31 90.9(3) . . ?
N21 Ni1 N47 169.7(3) . . ?
N31 Ni1 N47 98.4(3) . . ?
N21 Ni1 N55 91.9(3) . . ?
N31 Ni1 N55 172.0(3) . . ?
N47 Ni1 N55 78.4(3) . . ?
N21 Ni1 N11 91.0(3) . . ?
N31 Ni1 N11 92.3(3) . . ?
N47 Ni1 N11 92.9(3) . . ?
N55 Ni1 N11 95.2(3) . . ?
N21 Ni1 N39 88.7(3) . . ?
N31 Ni1 N39 77.6(3) . . ?
N47 Ni1 N39 89.0(3) . . ?
N55 Ni1 N39 95.0(3) . . ?
N11 Ni1 N39 169.8(3) . . ?
N22 Ni2 N12 89.2(3) . . ?
N22 Ni2 N87 92.2(3) . . ?
N12 Ni2 N87 95.7(3) . . ?
N22 Ni2 N79 170.6(3) . . ?
N12 Ni2 N79 88.8(3) . . ?
N87 Ni2 N79 79.0(3) . . ?
N22 Ni2 N71 91.9(3) . . ?
N12 Ni2 N71 168.5(3) . . ?
N87 Ni2 N71 95.7(3) . . ?
N79 Ni2 N71 92.0(3) . . ?
N22 Ni2 N63 95.9(3) . . ?
N12 Ni2 N63 91.9(3) . . ?
N87 Ni2 N63 169.0(3) . . ?
N79 Ni2 N63 93.3(3) . . ?
N71 Ni2 N63 76.6(3) . . ?
N119 Ni3 N95 167.7(3) . . ?
N119 Ni3 N23 95.9(3) . . ?
N95 Ni3 N23 93.9(3) . . ?
N119 Ni3 N13 93.0(3) . . ?
N95 Ni3 N13 94.2(3) . . ?
N23 Ni3 N13 91.2(3) . . ?
N119 Ni3 N103 95.3(3) . . ?
N95 Ni3 N103 76.9(3) . . ?
N23 Ni3 N103 92.2(3) . . ?
N13 Ni3 N103 170.7(3) . . ?
N119 Ni3 N111 77.1(3) . . ?
N95 Ni3 N111 93.2(3) . . ?
N23 Ni3 N111 173.0(3) . . ?
N13 Ni3 N111 88.9(3) . . ?
N103 Ni3 N111 88.8(3) . . ?
N11 C11 W1 177.3(7) . . ?
C11 N11 Ni1 169.5(7) . . ?
N12 C12 W1 174.8(7) . . ?
C12 N12 Ni2 164.4(7) . . ?
N13 C13 W1 171.4(7) . . ?
C13 N13 Ni3 167.3(6) . . ?
N14 C14 W1 176.8(9) . . ?
N15 C15 W1 178.7(9) . . ?
N16 C16 W1 176.3(12) . . ?
N17 C17 W1 175.8(10) . . ?
N18 C18 W1 178.4(9) . . ?
N21 C21 W2 175.5(8) . . ?
C21 N21 Ni1 171.4(8) . . ?
N22 C22 W2 178.4(8) . . ?
C22 N22 Ni2 169.4(8) . . ?
N23 C23 W2 175.3(8) . . ?
C23 N23 Ni3 168.9(7) . . ?
N24 C24 W2 178.8(9) . . ?
N25 C25 W2 177.2(12) . . ?
N26 C26 W2 178.9(13) . . ?
N27 C27 W2 177.8(10) . . ?
N28 C28 W2 178.1(9) . . ?
C36 N31 C32 116.3(8) . . ?
C36 N31 Ni1 116.6(6) . . ?
C32 N31 Ni1 125.8(6) . . ?
N31 C32 C33 122.6(9) . . ?
N31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C34 C33 C32 119.9(10) . . ?
C34 C33 H33 120 . . ?
C32 C33 H33 120 . . ?
O37 C34 C33 116.4(9) . . ?
O37 C34 C35 124.6(9) . . ?
C33 C34 C35 118.9(9) . . ?
C34 C35 C36 118.4(9) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
N31 C36 C35 123.8(8) . . ?
N31 C36 C44 114.6(8) . . ?
C35 C36 C44 121.6(8) . . ?
C34 O37 C38 119.1(8) . . ?
O37 C38 H38A 109.5 . . ?
O37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 N39 C44 117.3(8) . . ?
C40 N39 Ni1 127.6(6) . . ?
C44 N39 Ni1 115.2(6) . . ?
N39 C40 C41 124.9(10) . . ?
N39 C40 H40 117.6 . . ?
C41 C40 H40 117.6 . . ?
C40 C41 C42 116.1(10) . . ?
C40 C41 H41 122 . . ?
C42 C41 H41 122 . . ?
C43 C42 O45 114.3(11) . . ?
C43 C42 C41 120.2(9) . . ?
O45 C42 C41 125.4(11) . . ?
C44 C43 C42 119.3(10) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
N39 C44 C43 121.8(9) . . ?
N39 C44 C36 114.8(7) . . ?
C43 C44 C36 123.4(9) . . ?
C42 O45 C46 114.8(11) . . ?
O45 C46 H46A 109.5 . . ?
O45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 N47 C52 116.2(8) . . ?
C48 N47 Ni1 126.4(6) . . ?
C52 N47 Ni1 117.2(6) . . ?
N47 C48 C49 123.8(10) . . ?
N47 C48 H48 118.1 . . ?
C49 C48 H48 118.1 . . ?
C48 C49 C50 116.9(9) . . ?
C48 C49 H49 121.6 . . ?
C50 C49 H49 121.6 . . ?
C51 C50 C49 121.0(10) . . ?
C51 C50 O53 124.2(11) . . ?
C49 C50 O53 114.6(10) . . ?
C52 C51 C50 116.7(9) . . ?
C52 C51 H51 121.6 . . ?
C50 C51 H51 121.6 . . ?
N47 C52 C51 125.3(8) . . ?
N47 C52 C60 113.4(7) . . ?
C51 C52 C60 121.2(8) . . ?
C50 O53 C54 116.2(9) . . ?
O53 C54 H54A 109.5 . . ?
O53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 N55 C60 118.2(8) . . ?
C56 N55 Ni1 125.7(6) . . ?
C60 N55 Ni1 115.5(6) . . ?
N55 C56 C57 122.9(9) . . ?
N55 C56 H56 118.6 . . ?
C57 C56 H56 118.6 . . ?
C56 C57 C58 118.3(9) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 H57 120.8 . . ?
O61 C58 C59 116.3(10) . . ?
O61 C58 C57 124.9(10) . . ?
C59 C58 C57 118.7(9) . . ?
C60 C59 C58 119.0(9) . . ?
C60 C59 H59 120.5 . . ?
C58 C59 H59 120.5 . . ?
C59 C60 N55 122.9(9) . . ?
C59 C60 C52 122.3(8) . . ?
N55 C60 C52 114.8(7) . . ?
C58 O61 C62 117.5(10) . . ?
O61 C62 H62A 109.5 . . ?
O61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 N63 C68 116.6(9) . . ?
C64 N63 Ni2 126.8(7) . . ?
C68 N63 Ni2 116.2(7) . . ?
N63 C64 C65 122.6(10) . . ?
N63 C64 H64 118.7 . . ?
C65 C64 H64 118.7 . . ?
C66 C65 C64 120.2(12) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 O69 119.1(12) . . ?
C65 C66 C67 120.7(12) . . ?
O69 C66 C67 120.2(12) . . ?
C66 C67 C68 117.9(11) . . ?
C66 C67 H67 121.1 . . ?
C68 C67 H67 121.1 . . ?
N63 C68 C67 121.7(11) . . ?
N63 C68 C76 114.3(9) . . ?
C67 C68 C76 123.9(10) . . ?
C66 O69 C70 121.8(12) . . ?
O69 C70 H70A 109.5 . . ?
O69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 N71 C76 120 . . ?
C72 N71 Ni2 123.9(4) . . ?
C76 N71 Ni2 115.9(4) . . ?
C73 C72 N71 120 . . ?
C73 C72 H72 120 . . ?
N71 C72 H72 120 . . ?
C72 C73 C74 120 . . ?
C72 C73 H73 120 . . ?
C74 C73 H73 120 . . ?
O77 C74 C75 111.9(10) . . ?
O77 C74 C73 127.0(10) . . ?
C75 C74 C73 120 . . ?
C74 C75 C76 120 . . ?
C74 C75 H75 120 . . ?
C76 C75 H75 120 . . ?
C75 C76 N71 120 . . ?
C75 C76 C68 124.3(7) . . ?
N71 C76 C68 115.6(7) . . ?
C74 O77 C78 113.6(16) . . ?
O77 C78 H78A 109.5 . . ?
O77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C84 N79 C80 119.7(8) . . ?
C84 N79 Ni2 113.7(6) . . ?
C80 N79 Ni2 126.6(7) . . ?
C81 C80 N79 122.6(10) . . ?
C81 C80 H80 118.7 . . ?
N79 C80 H80 118.7 . . ?
C80 C81 C82 119.4(11) . . ?
C80 C81 H81 120.3 . . ?
C82 C81 H81 120.3 . . ?
O85 C82 C81 117.1(12) . . ?
O85 C82 C83 122.3(12) . . ?
C81 C82 C83 120.3(10) . . ?
C82 C83 C84 115.9(10) . . ?
C82 C83 H83 122.1 . . ?
C84 C83 H83 122.1 . . ?
N79 C84 C83 121.9(10) . . ?
N79 C84 C92 117.5(8) . . ?
C83 C84 C92 120.6(10) . . ?
C82 O85 C86 117.8(11) . . ?
O85 C86 H86A 109.5 . . ?
O85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C92 N87 C88 116.6(8) . . ?
C92 N87 Ni2 116.3(7) . . ?
C88 N87 Ni2 127.1(7) . . ?
C89 C88 N87 125.8(10) . . ?
C89 C88 H88 117.1 . . ?
N87 C88 H88 117.1 . . ?
C88 C89 C90 116.0(11) . . ?
C88 C89 H89 122 . . ?
C90 C89 H89 122 . . ?
O93 C90 C89 124.6(12) . . ?
O93 C90 C91 114.6(11) . . ?
C89 C90 C91 120.9(11) . . ?
C92 C91 C90 118.8(11) . . ?
C92 C91 H91 120.6 . . ?
C90 C91 H91 120.6 . . ?
N87 C92 C91 121.9(10) . . ?
N87 C92 C84 113.4(9) . . ?
C91 C92 C84 124.6(10) . . ?
C90 O93 C94 116.0(11) . . ?
O93 C94 H94A 109.5 . . ?
O93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 N95 C100 115.9(7) . . ?
C96 N95 Ni3 126.7(6) . . ?
C100 N95 Ni3 116.5(6) . . ?
N95 C96 C97 124.7(9) . . ?
N95 C96 H96 117.7 . . ?
C97 C96 H96 117.7 . . ?
C98 C97 C96 116.9(9) . . ?
C98 C97 H97 121.6 . . ?
C96 C97 H97 121.6 . . ?
O101 C98 C97 114.0(10) . . ?
O101 C98 C99 125.0(10) . . ?
C97 C98 C99 121.0(9) . . ?
C100 C99 C98 117.0(9) . . ?
C100 C99 H99 121.5 . . ?
C98 C99 H99 121.5 . . ?
N95 C100 C99 124.4(9) . . ?
N95 C100 C108 113.9(8) . . ?
C99 C100 C108 121.7(8) . . ?
C98 O101 C102 116.8(10) . . ?
O101 C102 H10A 109.5 . . ?
O101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
O101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C104 N103 C108 119.5(8) . . ?
C104 N103 Ni3 125.0(7) . . ?
C108 N103 Ni3 115.2(5) . . ?
N103 C104 C105 122.3(10) . . ?
N103 C104 H104 118.8 . . ?
C105 C104 H104 118.8 . . ?
C104 C105 C106 118.1(10) . . ?
C104 C105 H105 120.9 . . ?
C106 C105 H105 120.9 . . ?
C107 C106 O109 127.3(12) . . ?
C107 C106 C105 118.2(9) . . ?
O109 C106 C105 114.4(10) . . ?
C106 C107 C108 121.0(9) . . ?
C106 C107 H107 119.5 . . ?
C108 C107 H107 119.5 . . ?
N103 C108 C107 120.8(8) . . ?
N103 C108 C100 115.2(7) . . ?
C107 C108 C100 124.0(8) . . ?
C106 O109 C110 116.8(11) . . ?
O109 C110 H11A 109.5 . . ?
O109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
O109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C116 N111 C112 118.2(8) . . ?
C116 N111 Ni3 116.4(5) . . ?
C112 N111 Ni3 124.9(6) . . ?
N111 C112 C113 122.5(9) . . ?
N111 C112 H112 118.7 . . ?
C113 C112 H112 118.7 . . ?
C114 C113 C112 118.6(8) . . ?
C114 C113 H113 120.7 . . ?
C112 C113 H113 120.7 . . ?
O117 C114 C113 115.8(9) . . ?
O117 C114 C115 125.4(9) . . ?
C113 C114 C115 118.8(9) . . ?
C116 C115 C114 118.8(8) . . ?
C116 C115 H115 120.6 . . ?
C114 C115 H115 120.6 . . ?
N111 C116 C115 122.9(8) . . ?
N111 C116 C124 114.7(7) . . ?
C115 C116 C124 122.3(8) . . ?
C114 O117 C118 117.1(8) . . ?
O117 C118 H11D 109.5 . . ?
O117 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
O117 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C120 N119 C124 116.3(8) . . ?
C120 N119 Ni3 126.3(6) . . ?
C124 N119 Ni3 117.1(6) . . ?
N119 C120 C121 124.9(9) . . ?
N119 C120 H120 117.6 . . ?
C121 C120 H120 117.6 . . ?
C122 C121 C120 117.9(9) . . ?
C122 C121 H121 121.1 . . ?
C120 C121 H121 121.1 . . ?
O125 C122 C121 115.2(8) . . ?
O125 C122 C123 125.5(8) . . ?
C121 C122 C123 119.3(9) . . ?
C122 C123 C124 118.8(8) . . ?
C122 C123 H123 120.6 . . ?
C124 C123 H123 120.6 . . ?
N119 C124 C123 122.8(8) . . ?
N119 C124 C116 113.6(8) . . ?
C123 C124 C116 123.6(8) . . ?
C122 O125 C126 118.4(8) . . ?
O125 C126 H12A 109.5 . . ?
O125 C126 H12B 109.5 . . ?
H12A C126 H12B 109.5 . . ?
O125 C126 H12C 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
H1A O1 H1B 124.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36 N31 C32 C33 -0.7(17) . . . . ?
Ni1 N31 C32 C33 -167.0(9) . . . . ?
N31 C32 C33 C34 3(2) . . . . ?
C32 C33 C34 O37 179.2(11) . . . . ?
C32 C33 C34 C35 -4.5(19) . . . . ?
O37 C34 C35 C36 179.0(10) . . . . ?
C33 C34 C35 C36 3.0(16) . . . . ?
C32 N31 C36 C35 -0.8(14) . . . . ?
Ni1 N31 C36 C35 166.8(7) . . . . ?
C32 N31 C36 C44 179.5(9) . . . . ?
Ni1 N31 C36 C44 -12.9(10) . . . . ?
C34 C35 C36 N31 -0.4(15) . . . . ?
C34 C35 C36 C44 179.3(9) . . . . ?
C33 C34 O37 C38 -176.1(11) . . . . ?
C35 C34 O37 C38 7.9(16) . . . . ?
C44 N39 C40 C41 6.5(17) . . . . ?
Ni1 N39 C40 C41 -173.7(10) . . . . ?
N39 C40 C41 C42 -1(2) . . . . ?
C40 C41 C42 C43 -4(2) . . . . ?
C40 C41 C42 O45 176.3(13) . . . . ?
O45 C42 C43 C44 -177.3(11) . . . . ?
C41 C42 C43 C44 2.6(19) . . . . ?
C40 N39 C44 C43 -7.5(14) . . . . ?
Ni1 N39 C44 C43 172.7(8) . . . . ?
C40 N39 C44 C36 174.2(9) . . . . ?
Ni1 N39 C44 C36 -5.7(10) . . . . ?
C42 C43 C44 N39 3.1(16) . . . . ?
C42 C43 C44 C36 -178.6(10) . . . . ?
N31 C36 C44 N39 12.2(12) . . . . ?
C35 C36 C44 N39 -167.5(9) . . . . ?
N31 C36 C44 C43 -166.1(9) . . . . ?
C35 C36 C44 C43 14.1(15) . . . . ?
C43 C42 O45 C46 -176.2(12) . . . . ?
C41 C42 O45 C46 4(2) . . . . ?
C52 N47 C48 C49 3.3(14) . . . . ?
Ni1 N47 C48 C49 -172.3(8) . . . . ?
N47 C48 C49 C50 -2.7(16) . . . . ?
C48 C49 C50 C51 0.9(18) . . . . ?
C48 C49 C50 O53 177.2(10) . . . . ?
C49 C50 C51 C52 0.2(18) . . . . ?
O53 C50 C51 C52 -175.8(10) . . . . ?
C48 N47 C52 C51 -2.1(13) . . . . ?
Ni1 N47 C52 C51 173.9(8) . . . . ?
C48 N47 C52 C60 179.7(8) . . . . ?
Ni1 N47 C52 C60 -4.3(9) . . . . ?
C50 C51 C52 N47 0.4(16) . . . . ?
C50 C51 C52 C60 178.5(9) . . . . ?
C51 C50 O53 C54 2.2(18) . . . . ?
C49 C50 O53 C54 -174.1(11) . . . . ?
C60 N55 C56 C57 -0.5(14) . . . . ?
Ni1 N55 C56 C57 170.4(8) . . . . ?
N55 C56 C57 C58 0.1(17) . . . . ?
C56 C57 C58 O61 -176.3(11) . . . . ?
C56 C57 C58 C59 0.7(18) . . . . ?
O61 C58 C59 C60 176.1(11) . . . . ?
C57 C58 C59 C60 -1.1(18) . . . . ?
C58 C59 C60 N55 0.8(17) . . . . ?
C58 C59 C60 C52 -178.4(10) . . . . ?
C56 N55 C60 C59 0.1(14) . . . . ?
Ni1 N55 C60 C59 -171.8(8) . . . . ?
C56 N55 C60 C52 179.2(8) . . . . ?
Ni1 N55 C60 C52 7.4(10) . . . . ?
N47 C52 C60 C59 177.1(9) . . . . ?
C51 C52 C60 C59 -1.2(15) . . . . ?
N47 C52 C60 N55 -2.1(11) . . . . ?
C51 C52 C60 N55 179.6(9) . . . . ?
C59 C58 O61 C62 -173.0(13) . . . . ?
C57 C58 O61 C62 4(2) . . . . ?
C68 N63 C64 C65 -2.9(16) . . . . ?
Ni2 N63 C64 C65 170.1(9) . . . . ?
N63 C64 C65 C66 -2.2(19) . . . . ?
C64 C65 C66 O69 -176.7(12) . . . . ?
C64 C65 C66 C67 6(2) . . . . ?
C65 C66 C67 C68 -3.9(19) . . . . ?
O69 C66 C67 C68 178.5(11) . . . . ?
C64 N63 C68 C67 4.6(15) . . . . ?
Ni2 N63 C68 C67 -169.1(8) . . . . ?
C64 N63 C68 C76 -177.5(9) . . . . ?
Ni2 N63 C68 C76 8.7(11) . . . . ?
C66 C67 C68 N63 -1.4(17) . . . . ?
C66 C67 C68 C76 -179.0(10) . . . . ?
C65 C66 O69 C70 -177.9(14) . . . . ?
C67 C66 O69 C70 0(2) . . . . ?
C76 N71 C72 C73 0 . . . . ?
Ni2 N71 C72 C73 -175.2(6) . . . . ?
N71 C72 C73 C74 0 . . . . ?
C72 C73 C74 O77 167.0(14) . . . . ?
C72 C73 C74 C75 0 . . . . ?
O77 C74 C75 C76 -168.8(12) . . . . ?
C73 C74 C75 C76 0 . . . . ?
C74 C75 C76 N71 0 . . . . ?
C74 C75 C76 C68 -175.3(9) . . . . ?
C72 N71 C76 C75 0 . . . . ?
Ni2 N71 C76 C75 175.5(5) . . . . ?
C72 N71 C76 C68 175.7(8) . . . . ?
Ni2 N71 C76 C68 -8.7(8) . . . . ?
N63 C68 C76 C75 175.5(7) . . . . ?
C67 C68 C76 C75 -6.7(14) . . . . ?
N63 C68 C76 N71 0.0(11) . . . . ?
C67 C68 C76 N71 177.8(9) . . . . ?
C75 C74 O77 C78 173.8(15) . . . . ?
C73 C74 O77 C78 6(2) . . . . ?
C84 N79 C80 C81 4.1(14) . . . . ?
Ni2 N79 C80 C81 -177.2(8) . . . . ?
N79 C80 C81 C82 -2.3(17) . . . . ?
C80 C81 C82 O85 176.0(10) . . . . ?
C80 C81 C82 C83 1.7(18) . . . . ?
O85 C82 C83 C84 -176.7(10) . . . . ?
C81 C82 C83 C84 -2.8(17) . . . . ?
C80 N79 C84 C83 -5.3(14) . . . . ?
Ni2 N79 C84 C83 175.9(7) . . . . ?
C80 N79 C84 C92 176.6(8) . . . . ?
Ni2 N79 C84 C92 -2.3(10) . . . . ?
C82 C83 C84 N79 4.6(15) . . . . ?
C82 C83 C84 C92 -177.3(10) . . . . ?
C81 C82 O85 C86 -175.7(11) . . . . ?
C83 C82 O85 C86 -1.5(18) . . . . ?
C92 N87 C88 C89 1.4(17) . . . . ?
Ni2 N87 C88 C89 179.7(10) . . . . ?
N87 C88 C89 C90 0(2) . . . . ?
C88 C89 C90 O93 180.0(14) . . . . ?
C88 C89 C90 C91 -2(2) . . . . ?
O93 C90 C91 C92 179.5(12) . . . . ?
C89 C90 C91 C92 1(2) . . . . ?
C88 N87 C92 C91 -2.2(15) . . . . ?
Ni2 N87 C92 C91 179.4(9) . . . . ?
C88 N87 C92 C84 -179.0(9) . . . . ?
Ni2 N87 C92 C84 2.5(11) . . . . ?
C90 C91 C92 N87 1.0(19) . . . . ?
C90 C91 C92 C84 177.5(11) . . . . ?
N79 C84 C92 N87 -0.1(13) . . . . ?
C83 C84 C92 N87 -178.2(9) . . . . ?
N79 C84 C92 C91 -176.9(10) . . . . ?
C83 C84 C92 C91 5.0(16) . . . . ?
C89 C90 O93 C94 -4(2) . . . . ?
C91 C90 O93 C94 177.3(14) . . . . ?
C100 N95 C96 C97 -2.7(13) . . . . ?
Ni3 N95 C96 C97 165.7(7) . . . . ?
N95 C96 C97 C98 -0.7(16) . . . . ?
C96 C97 C98 O101 -177.3(10) . . . . ?
C96 C97 C98 C99 4.8(19) . . . . ?
O101 C98 C99 C100 177.1(12) . . . . ?
C97 C98 C99 C100 -5.2(19) . . . . ?
C96 N95 C100 C99 2.2(14) . . . . ?
Ni3 N95 C100 C99 -167.5(8) . . . . ?
C96 N95 C100 C108 -178.1(8) . . . . ?
Ni3 N95 C100 C108 12.3(10) . . . . ?
C98 C99 C100 N95 1.6(17) . . . . ?
C98 C99 C100 C108 -178.1(10) . . . . ?
C97 C98 O101 C102 -177.1(13) . . . . ?
C99 C98 O101 C102 1(2) . . . . ?
C108 N103 C104 C105 2.9(15) . . . . ?
Ni3 N103 C104 C105 -169.6(8) . . . . ?
N103 C104 C105 C106 -2.5(18) . . . . ?
C104 C105 C106 C107 0.5(18) . . . . ?
C104 C105 C106 O109 178.2(11) . . . . ?
O109 C106 C107 C108 -176.3(11) . . . . ?
C105 C106 C107 C108 1.1(17) . . . . ?
C104 N103 C108 C107 -1.3(13) . . . . ?
Ni3 N103 C108 C107 171.9(7) . . . . ?
C104 N103 C108 C100 176.3(9) . . . . ?
Ni3 N103 C108 C100 -10.5(10) . . . . ?
C106 C107 C108 N103 -0.7(15) . . . . ?
C106 C107 C108 C100 -178.1(10) . . . . ?
N95 C100 C108 N103 -1.0(11) . . . . ?
C99 C100 C108 N103 178.8(9) . . . . ?
N95 C100 C108 C107 176.6(8) . . . . ?
C99 C100 C108 C107 -3.7(15) . . . . ?
C107 C106 O109 C110 3(2) . . . . ?
C105 C106 O109 C110 -174.8(12) . . . . ?
C116 N111 C112 C113 -0.5(13) . . . . ?
Ni3 N111 C112 C113 -172.4(7) . . . . ?
N111 C112 C113 C114 3.0(15) . . . . ?
C112 C113 C114 O117 176.8(9) . . . . ?
C112 C113 C114 C115 -3.4(15) . . . . ?
O117 C114 C115 C116 -178.6(10) . . . . ?
C113 C114 C115 C116 1.5(15) . . . . ?
C112 N111 C116 C115 -1.5(13) . . . . ?
Ni3 N111 C116 C115 171.1(7) . . . . ?
C112 N111 C116 C124 176.9(7) . . . . ?
Ni3 N111 C116 C124 -10.5(9) . . . . ?
C114 C115 C116 N111 1.0(14) . . . . ?
C114 C115 C116 C124 -177.3(9) . . . . ?
C113 C114 O117 C118 -179.8(11) . . . . ?
C115 C114 O117 C118 0.3(17) . . . . ?
C124 N119 C120 C121 2.5(14) . . . . ?
Ni3 N119 C120 C121 176.3(7) . . . . ?
N119 C120 C121 C122 -1.4(16) . . . . ?
C120 C121 C122 O125 180.0(9) . . . . ?
C120 C121 C122 C123 0.2(15) . . . . ?
O125 C122 C123 C124 180.0(9) . . . . ?
C121 C122 C123 C124 -0.3(15) . . . . ?
C120 N119 C124 C123 -2.6(13) . . . . ?
Ni3 N119 C124 C123 -176.9(7) . . . . ?
C120 N119 C124 C116 178.7(8) . . . . ?
Ni3 N119 C124 C116 4.4(9) . . . . ?
C122 C123 C124 N119 1.6(14) . . . . ?
C122 C123 C124 C116 -179.8(9) . . . . ?
N111 C116 C124 N119 4.2(11) . . . . ?
C115 C116 C124 N119 -177.4(8) . . . . ?
N111 C116 C124 C123 -174.5(8) . . . . ?
C115 C116 C124 C123 3.9(14) . . . . ?
C121 C122 O125 C126 -168.5(10) . . . . ?
C123 C122 O125 C126 11.2(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A N18 0.85 2.09 2.939(13) 179.4 .
O1 H1B N24 0.85 1.93 2.776(12) 179.4 2_565






# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_bn_niphenw5
_database_code_depnum_ccdc_archive 'CCDC 1446805'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;

_audit_creation_date             2016-01-11T15:22:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C88 H64 N28 Ni3 O8 W2'
_chemical_formula_sum            'C88 H64 N28 Ni3 O8 W2'
_chemical_formula_weight         2185.5

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.722(5)
_cell_length_b                   18.774(5)
_cell_length_c                   21.543(5)
_cell_angle_alpha                107.775(5)
_cell_angle_beta                 103.762(5)
_cell_angle_gamma                95.698(5)
_cell_volume                     5779(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    32285
_cell_measurement_theta_min      3.1583
_cell_measurement_theta_max      71.4255

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.539
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             2168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.1016
0 -1 -1 0.2181
0 1 1 0.2878
0 0 1 0.2186
-1 0 0 0.0389
0 1 -1 0.093
0 0 -1 0.139
1 0 0 0.0713


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.572
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_T_max  0.641
_shelx_estimated_absorpt_T_min   0.192
_shelx_estimated_absorpt_T_max   0.633

#----------------------------------------------------------------------------#
#                 SQUEEZE RESULTS (APPEND TO CIF)                            #
#----------------------------------------------------------------------------#
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.964 0.956 1614 258 ' '
_platon_squeeze_details          
;
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3756
_diffrn_orient_matrix_ub_11      -0.0441918
_diffrn_orient_matrix_ub_12      0.0623168
_diffrn_orient_matrix_ub_13      0.0381668
_diffrn_orient_matrix_ub_21      -0.0910321
_diffrn_orient_matrix_ub_22      -0.0396035
_diffrn_orient_matrix_ub_23      -0.0519949
_diffrn_orient_matrix_ub_31      -0.0173734
_diffrn_orient_matrix_ub_32      -0.0473266
_diffrn_orient_matrix_ub_33      0.0443896
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_number            89540
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.158
_diffrn_reflns_theta_max         71.424
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_reflns_Friedel_coverage         0
_reflns_number_total             22130
_reflns_number_gt                17408
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.000220(19)
_refine_ls_number_reflns         22130
_refine_ls_number_parameters     1190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
W1 W 0.99213(2) 0.23502(2) 0.86487(2) 0.04322(6) Uani 1 1 d . . . . .
W2 W 0.82202(2) 0.24703(2) 0.48480(2) 0.04906(6) Uani 1 1 d . . . . .
Ni1 Ni 1.12398(4) 0.28697(3) 0.67370(3) 0.04463(14) Uani 1 1 d . . . . .
Ni2 Ni 0.69528(4) 0.24646(4) 0.69236(4) 0.05480(16) Uani 1 1 d . . . . .
Ni3 Ni 1.04589(5) 0.26501(4) 1.12461(3) 0.05938(18) Uani 1 1 d . . . . .
C11 C 0.9148(3) 0.3098(2) 0.9160(2) 0.0575(10) Uani 1 1 d . . . . .
N11 N 0.8737(3) 0.3493(2) 0.9430(2) 0.0767(11) Uani 1 1 d . . . . .
C12 C 1.0782(3) 0.3445(3) 0.9160(2) 0.0626(11) Uani 1 1 d . . . . .
N12 N 1.1238(3) 0.4037(2) 0.9417(2) 0.0940(14) Uani 1 1 d . . . . .
C13 C 1.0530(2) 0.2638(2) 0.79327(19) 0.0496(8) Uani 1 1 d . . . . .
N13 N 1.0842(2) 0.28092(19) 0.75686(16) 0.0547(8) Uani 1 1 d . . . . .
C14 C 0.8850(2) 0.2474(2) 0.7870(2) 0.0497(8) Uani 1 1 d . . . . .
N14 N 0.8261(2) 0.25384(19) 0.74728(17) 0.0566(8) Uani 1 1 d . . . . .
C15 C 1.0296(3) 0.2356(2) 0.96852(19) 0.0535(9) Uani 1 1 d . . . . .
N15 N 1.0478(3) 0.2396(2) 1.02408(17) 0.0648(9) Uani 1 1 d . . . . .
C16 C 1.1184(3) 0.1969(3) 0.8844(2) 0.0716(13) Uani 1 1 d . . . . .
N16 N 1.1837(3) 0.1770(3) 0.8966(3) 0.1097(17) Uani 1 1 d . . . . .
C17 C 0.9733(3) 0.1277(2) 0.7847(2) 0.0616(10) Uani 1 1 d . . . . .
N17 N 0.9609(3) 0.0691(2) 0.7426(2) 0.0870(13) Uani 1 1 d . . . . .
C18 C 0.8825(3) 0.1590(2) 0.8695(2) 0.0623(10) Uani 1 1 d . . . . .
N18 N 0.8236(3) 0.1193(2) 0.8707(3) 0.0869(13) Uani 1 1 d . . . . .
C21 C 0.7589(3) 0.3448(3) 0.5063(3) 0.0741(13) Uani 1 1 d . . . . .
N21 N 0.7267(4) 0.3973(3) 0.5207(3) 0.1135(19) Uani 1 1 d . . . . .
C22 C 0.9193(3) 0.3424(2) 0.4931(2) 0.0541(9) Uani 1 1 d . . . . .
N22 N 0.9718(3) 0.3919(2) 0.4994(2) 0.0753(11) Uani 1 1 d . . . . .
C23 C 0.9327(2) 0.2678(2) 0.57380(19) 0.0472(8) Uani 1 1 d . . . . .
N23 N 0.9938(2) 0.27769(18) 0.61894(16) 0.0522(7) Uani 1 1 d . . . . .
C24 C 0.7612(3) 0.2479(2) 0.5648(2) 0.0533(9) Uani 1 1 d . . . . .
N24 N 0.7318(2) 0.2471(2) 0.60787(19) 0.0623(9) Uani 1 1 d . . . . .
C25 C 0.7917(4) 0.2616(3) 0.3867(2) 0.0727(13) Uani 1 1 d . . . . .
N25 N 0.7746(4) 0.2678(3) 0.3345(2) 0.118(2) Uani 1 1 d . . . . .
C26 C 0.9133(3) 0.1918(2) 0.4346(2) 0.0609(10) Uani 1 1 d . . . . .
N26 N 0.9634(3) 0.1633(2) 0.4089(2) 0.0850(13) Uani 1 1 d . . . . .
C27 C 0.8182(3) 0.1371(2) 0.4968(2) 0.0604(10) Uani 1 1 d . . . . .
N27 N 0.8163(3) 0.0800(2) 0.5068(2) 0.0785(11) Uani 1 1 d . . . . .
C28 C 0.6910(4) 0.1849(4) 0.4272(3) 0.117(3) Uani 1 1 d . . . . .
N28 N 0.6210(5) 0.1526(5) 0.3949(4) 0.210(5) Uani 1 1 d . . . . .
N31 N 1.1592(2) 0.30144(17) 0.59049(15) 0.0483(7) Uani 1 1 d . . . . .
C32 C 1.1713(3) 0.3752(2) 0.5939(2) 0.0557(9) Uani 1 1 d . . . . .
C33 C 1.1643(3) 0.2491(2) 0.5348(2) 0.0593(10) Uani 1 1 d . . . . .
H33 H 1.1526 0.1981 0.5309 0.071 Uiso 1 1 calc R U . . .
C34 C 1.1863(3) 0.2672(3) 0.4817(2) 0.0781(14) Uani 1 1 d . . . . .
H34 H 1.192 0.2292 0.4442 0.094 Uiso 1 1 calc R U . . .
C35 C 1.1994(4) 0.3418(4) 0.4858(3) 0.0844(15) Uani 1 1 d . . . . .
H35 H 1.2137 0.3548 0.4507 0.101 Uiso 1 1 calc R U . . .
C36 C 1.1915(3) 0.3977(3) 0.5418(3) 0.0729(13) Uani 1 1 d . . . . .
C37 C 1.2011(4) 0.4770(4) 0.5506(4) 0.103(2) Uani 1 1 d . . . . .
H37 H 1.2119 0.4928 0.5158 0.124 Uiso 1 1 calc R U . . .
C38 C 1.1952(4) 0.5291(3) 0.6067(4) 0.101(2) Uani 1 1 d . . . . .
H38 H 1.2012 0.5801 0.6101 0.121 Uiso 1 1 calc R U . . .
C39 C 1.1795(3) 0.5075(3) 0.6623(3) 0.0798(14) Uani 1 1 d . . . . .
C40 C 1.1779(4) 0.5595(3) 0.7239(4) 0.100(2) Uani 1 1 d . . . . .
H40 H 1.1874 0.6114 0.7309 0.12 Uiso 1 1 calc R U . . .
C41 C 1.1622(4) 0.5338(3) 0.7739(3) 0.0921(18) Uani 1 1 d . . . . .
H41 H 1.1619 0.568 0.8155 0.11 Uiso 1 1 calc R U . . .
C42 C 1.1467(3) 0.4558(3) 0.7616(2) 0.0711(12) Uani 1 1 d . . . . .
H42 H 1.1352 0.4387 0.7955 0.085 Uiso 1 1 calc R U . . .
C43 C 1.1661(3) 0.4308(2) 0.6548(2) 0.0585(10) Uani 1 1 d . . . . .
N44 N 1.1475(2) 0.40472(18) 0.70365(17) 0.0557(8) Uani 1 1 d . . . . .
N45 N 1.2567(2) 0.2827(2) 0.71848(17) 0.0570(8) Uani 1 1 d . . . . .
C46 C 1.2701(3) 0.2111(3) 0.7087(2) 0.0613(10) Uani 1 1 d . . . . .
C47 C 1.3256(3) 0.3392(3) 0.7526(3) 0.0796(14) Uani 1 1 d . . . . .
H47 H 1.3168 0.3889 0.7592 0.095 Uiso 1 1 calc R U . . .
C48 C 1.4100(4) 0.3272(4) 0.7789(3) 0.107(2) Uani 1 1 d . . . . .
H48 H 1.4571 0.3681 0.8025 0.129 Uiso 1 1 calc R U . . .
C49 C 1.4230(4) 0.2549(4) 0.7695(3) 0.104(2) Uani 1 1 d . . . . .
H49 H 1.4791 0.2462 0.7879 0.125 Uiso 1 1 calc R U . . .
C50 C 1.3546(4) 0.1945(4) 0.7335(3) 0.0870(16) Uani 1 1 d . . . . .
C51 C 1.3621(5) 0.1175(4) 0.7217(4) 0.114(2) Uani 1 1 d . . . . .
H51 H 1.4171 0.1061 0.739 0.136 Uiso 1 1 calc R U . . .
C52 C 1.2921(5) 0.0595(4) 0.6860(4) 0.108(2) Uani 1 1 d . . . . .
H52 H 1.2997 0.0095 0.6792 0.13 Uiso 1 1 calc R U . . .
C53 C 1.2056(4) 0.0750(3) 0.6586(3) 0.0790(14) Uani 1 1 d . . . . .
C54 C 1.1298(5) 0.0191(3) 0.6210(3) 0.0900(17) Uani 1 1 d . . . . .
H54 H 1.1333 -0.032 0.6126 0.108 Uiso 1 1 calc R U . . .
C55 C 1.0522(4) 0.0385(3) 0.5969(3) 0.0864(16) Uani 1 1 d . . . . .
H55 H 1.0015 0.0013 0.5724 0.104 Uiso 1 1 calc R U . . .
C56 C 1.0488(3) 0.1154(2) 0.6091(2) 0.0693(12) Uani 1 1 d . . . . .
H56 H 0.995 0.1284 0.5912 0.083 Uiso 1 1 calc R U . . .
C57 C 1.1960(3) 0.1509(2) 0.6698(2) 0.0577(10) Uani 1 1 d . . . . .
N58 N 1.1177(2) 0.17054(18) 0.64452(16) 0.0528(7) Uani 1 1 d . . . . .
N59 N 0.6671(2) 0.2618(2) 0.7853(2) 0.0668(9) Uani 1 1 d . . . . .
C60 C 0.6659(3) 0.3349(3) 0.8191(2) 0.0717(13) Uani 1 1 d . . . . .
C61 C 0.6539(3) 0.2097(4) 0.8138(3) 0.0835(15) Uani 1 1 d . . . . .
H61 H 0.6562 0.1593 0.7917 0.1 Uiso 1 1 calc R U . . .
C62 C 0.6361(4) 0.2309(5) 0.8782(3) 0.102(2) Uani 1 1 d . . . . .
H62 H 0.6258 0.1942 0.8977 0.122 Uiso 1 1 calc R U . . .
C63 C 0.6343(4) 0.3038(5) 0.9106(3) 0.116(3) Uani 1 1 d . . . . .
H63 H 0.6225 0.3174 0.9525 0.139 Uiso 1 1 calc R U . . .
C64 C 0.6496(4) 0.3595(4) 0.8824(3) 0.0942(18) Uani 1 1 d . . . . .
C65 C 0.6504(5) 0.4384(5) 0.9135(4) 0.129(3) Uani 1 1 d . . . . .
H65 H 0.6395 0.4547 0.9557 0.155 Uiso 1 1 calc R U . . .
C66 C 0.6663(6) 0.4908(5) 0.8840(4) 0.132(3) Uani 1 1 d . . . . .
H66 H 0.6667 0.5418 0.9062 0.158 Uiso 1 1 calc R U . . .
C67 C 0.6824(4) 0.4677(4) 0.8192(4) 0.103(2) Uani 1 1 d . . . . .
C68 C 0.6991(5) 0.5170(4) 0.7840(5) 0.120(3) Uani 1 1 d . . . . .
H68 H 0.6995 0.5686 0.8031 0.144 Uiso 1 1 calc R U . . .
C69 C 0.7142(4) 0.4906(4) 0.7239(4) 0.109(2) Uani 1 1 d . . . . .
H69 H 0.725 0.5237 0.7009 0.131 Uiso 1 1 calc R U . . .
C70 C 0.7138(3) 0.4131(3) 0.6950(3) 0.0816(14) Uani 1 1 d . . . . .
H70 H 0.7238 0.3955 0.6526 0.098 Uiso 1 1 calc R U . . .
C71 C 0.6834(3) 0.3892(3) 0.7870(3) 0.0777(14) Uani 1 1 d . . . . .
N72 N 0.6997(2) 0.3636(2) 0.7259(2) 0.0665(9) Uani 1 1 d . . . . .
N73 N 0.5591(2) 0.2221(2) 0.64040(19) 0.0648(9) Uani 1 1 d . . . . .
C74 C 0.5244(3) 0.1477(3) 0.6158(2) 0.0675(12) Uani 1 1 d . . . . .
C75 C 0.5044(3) 0.2697(3) 0.6296(3) 0.0803(14) Uani 1 1 d . . . . .
H75 H 0.5275 0.3216 0.6463 0.096 Uiso 1 1 calc R U . . .
C76 C 0.4140(4) 0.2453(4) 0.5943(3) 0.1007(19) Uani 1 1 d . . . . .
H76 H 0.3778 0.2802 0.5877 0.121 Uiso 1 1 calc R U . . .
C77 C 0.3800(4) 0.1698(4) 0.5699(3) 0.104(2) Uani 1 1 d . . . . .
H77 H 0.3199 0.1526 0.5467 0.125 Uiso 1 1 calc R U . . .
C78 C 0.4339(3) 0.1182(4) 0.5793(3) 0.0858(16) Uani 1 1 d . . . . .
C79 C 0.4052(4) 0.0372(4) 0.5560(3) 0.110(2) Uani 1 1 d . . . . .
H79 H 0.3457 0.017 0.5321 0.132 Uiso 1 1 calc R U . . .
C80 C 0.4596(5) -0.0108(4) 0.5669(3) 0.107(2) Uani 1 1 d . . . . .
H80 H 0.4379 -0.0629 0.5513 0.129 Uiso 1 1 calc R U . . .
C81 C 0.5523(4) 0.0189(3) 0.6031(3) 0.0859(15) Uani 1 1 d . . . . .
C82 C 0.6134(5) -0.0271(3) 0.6151(4) 0.109(2) Uani 1 1 d . . . . .
H82 H 0.5943 -0.0794 0.6011 0.131 Uiso 1 1 calc R U . . .
C83 C 0.7011(5) 0.0035(3) 0.6470(4) 0.107(2) Uani 1 1 d . . . . .
H83 H 0.7422 -0.0278 0.6532 0.128 Uiso 1 1 calc R U . . .
C84 C 0.7284(4) 0.0824(3) 0.6702(3) 0.0807(14) Uani 1 1 d . . . . .
H84 H 0.7881 0.1035 0.6928 0.097 Uiso 1 1 calc R U . . .
C85 C 0.5843(3) 0.0966(3) 0.6268(2) 0.0674(11) Uani 1 1 d . . . . .
N86 N 0.6710(2) 0.1281(2) 0.6606(2) 0.0668(9) Uani 1 1 d . . . . .
N87 N 1.0532(3) 0.38120(19) 1.13906(16) 0.0607(9) Uani 1 1 d . . . . .
C88 C 1.0554(3) 0.4232(2) 1.2034(2) 0.0595(10) Uani 1 1 d . . . . .
C89 C 1.0626(4) 0.4174(3) 1.0963(2) 0.0729(13) Uani 1 1 d . . . . .
H89 H 1.0635 0.3889 1.0528 0.088 Uiso 1 1 calc R U . . .
C90 C 1.0712(4) 0.4960(3) 1.1135(3) 0.0840(15) Uani 1 1 d . . . . .
H90 H 1.0757 0.5188 1.0814 0.101 Uiso 1 1 calc R U . . .
C91 C 1.0728(4) 0.5388(3) 1.1767(3) 0.0870(16) Uani 1 1 d . . . . .
H91 H 1.0792 0.5914 1.1887 0.104 Uiso 1 1 calc R U . . .
C92 C 1.0648(3) 0.5032(3) 1.2246(3) 0.0731(13) Uani 1 1 d . . . . .
C93 C 1.0649(4) 0.5421(3) 1.2934(3) 0.098(2) Uani 1 1 d . . . . .
H93 H 1.0722 0.595 1.3087 0.118 Uiso 1 1 calc R U . . .
C94 C 1.0550(4) 0.5059(4) 1.3361(3) 0.0945(19) Uani 1 1 d . . . . .
H94 H 1.0543 0.5335 1.3799 0.113 Uiso 1 1 calc R U . . .
C95 C 1.0453(3) 0.4240(4) 1.3153(2) 0.0826(16) Uani 1 1 d . . . . .
C96 C 1.0331(4) 0.3823(5) 1.3567(3) 0.106(2) Uani 1 1 d . . . . .
H96 H 1.0316 0.4069 1.4009 0.127 Uiso 1 1 calc R U . . .
C97 C 1.0233(4) 0.3052(5) 1.3321(3) 0.106(2) Uani 1 1 d . . . . .
H97 H 1.0139 0.2771 1.3595 0.127 Uiso 1 1 calc R U . . .
C98 C 1.0272(4) 0.2673(4) 1.2658(3) 0.0874(16) Uani 1 1 d . . . . .
H98 H 1.0216 0.2146 1.2503 0.105 Uiso 1 1 calc R U . . .
C99 C 1.0468(3) 0.3823(3) 1.2488(2) 0.0615(10) Uani 1 1 d . . . . .
N100 N 1.0389(3) 0.3063(2) 1.22457(17) 0.0673(10) Uani 1 1 d . . . . .
N101 N 1.0336(3) 0.1508(2) 1.1143(2) 0.0752(11) Uani 1 1 d . . . . .
C102 C 0.9491(5) 0.1121(3) 1.0842(3) 0.0835(16) Uani 1 1 d . . . . .
C103 C 1.0975(5) 0.1117(3) 1.1298(3) 0.103(2) Uani 1 1 d . . . . .
H103 H 1.1559 0.1378 1.1504 0.123 Uiso 1 1 calc R U . . .
C104 C 1.0802(7) 0.0339(4) 1.1165(5) 0.137(3) Uani 1 1 d . . . . .
H104 H 1.1258 0.0087 1.129 0.164 Uiso 1 1 calc R U . . .
C105 C 0.9959(8) -0.0047(4) 1.0850(5) 0.147(4) Uani 1 1 d . . . . .
H105 H 0.9837 -0.0571 1.0748 0.177 Uiso 1 1 calc R U . . .
C106 C 0.9256(6) 0.0337(3) 1.0673(4) 0.111(2) Uani 1 1 d . . . . .
C107 C 0.8358(8) -0.0014(5) 1.0349(5) 0.150(4) Uani 1 1 d . . . . .
H107 H 0.8207 -0.0539 1.0228 0.18 Uiso 1 1 calc R U . . .
C108 C 0.7733(7) 0.0358(6) 1.0211(5) 0.149(4) Uani 1 1 d . . . . .
H108 H 0.7154 0.0093 0.9988 0.179 Uiso 1 1 calc R U . . .
C109 C 0.7920(5) 0.1207(4) 1.0402(4) 0.111(2) Uani 1 1 d . . . . .
C110 C 0.7327(5) 0.1695(7) 1.0299(4) 0.137(3) Uani 1 1 d . . . . .
H110 H 0.6725 0.1488 1.0093 0.164 Uiso 1 1 calc R U . . .
C111 C 0.7593(5) 0.2463(5) 1.0488(4) 0.115(2) Uani 1 1 d . . . . .
H111 H 0.7187 0.2783 1.0436 0.138 Uiso 1 1 calc R U . . .
C112 C 0.8474(4) 0.2732(4) 1.0753(3) 0.0890(16) Uani 1 1 d . . . . .
H112 H 0.867 0.325 1.086 0.107 Uiso 1 1 calc R U . . .
C113 C 0.8812(4) 0.1558(3) 1.0704(2) 0.0781(14) Uani 1 1 d . . . . .
N114 N 0.9080(3) 0.2319(2) 1.08729(18) 0.0704(10) Uani 1 1 d . . . . .
O115 O 1.1832(2) 0.2838(2) 1.15940(19) 0.0921(11) Uani 1 1 d . . . . .
H115 H 1.2053 0.2933 1.2017 0.138 Uiso 1 1 d R U . . .
H116 H 1.2117 0.2735 1.1298 0.138 Uiso 1 1 d R U . . .
O1 O 1.1830(3) 0.5561(2) 0.94512(19) 0.0931(11) Uani 1 1 d . . . . .
O2 O 0.8233(3) -0.0688(2) 0.5235(2) 0.0950(11) Uani 1 1 d . . . . .
O3 O 0.9110(3) -0.0864(2) 0.6558(2) 0.1011(12) Uani 1 1 d . . . . .
O4 O 1.2572(4) 0.3147(4) 1.2957(3) 0.173(2) Uani 1 1 d . . . . .
O5 O 1.2170(5) 0.1717(4) 1.3108(4) 0.188(3) Uani 1 1 d . . . . .
O6 O 0.6753(8) 0.5443(5) 0.5841(5) 0.134(4) Uani 0.5 1 d . . P . .
O7 O 0.6530(7) 0.4312(10) 1.0855(6) 0.208(7) Uani 0.5 1 d . . P . .
O8 O 1.2746(9) 0.2511(13) 1.0654(7) 0.279(11) Uani 0.5 1 d . . P . .
O9 O 1.3368(10) -0.0179(10) 1.1556(10) 0.115(6) Uani 0.25 1 d . . P . .
O10 O 1.3118(16) 0.087(3) 1.2240(13) 0.26(2) Uani 0.25 1 d . . P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
W1 C12 2.151(5) . ?
W1 C17 2.155(4) . ?
W1 C14 2.162(4) . ?
W1 C15 2.166(4) . ?
W1 C13 2.167(4) . ?
W1 C18 2.167(5) . ?
W1 C11 2.167(4) . ?
W1 C16 2.168(4) . ?
W2 C28 2.137(6) . ?
W2 C21 2.151(5) . ?
W2 C27 2.153(4) . ?
W2 C26 2.158(4) . ?
W2 C24 2.158(4) . ?
W2 C25 2.160(5) . ?
W2 C23 2.163(4) . ?
W2 C22 2.169(4) . ?
Ni1 N13 2.063(3) . ?
Ni1 N23 2.066(3) . ?
Ni1 N58 2.067(3) . ?
Ni1 N44 2.072(3) . ?
Ni1 N31 2.082(3) . ?
Ni1 N45 2.101(3) . ?
Ni2 N24 2.038(4) . ?
Ni2 N86 2.080(4) . ?
Ni2 N14 2.083(3) . ?
Ni2 N72 2.084(4) . ?
Ni2 N59 2.094(4) . ?
Ni2 N73 2.098(4) . ?
Ni3 O115 2.064(4) . ?
Ni3 N101 2.070(4) . ?
Ni3 N15 2.079(3) . ?
Ni3 N114 2.080(5) . ?
Ni3 N100 2.088(4) . ?
Ni3 N87 2.094(3) . ?
C11 N11 1.147(5) . ?
C12 N12 1.155(6) . ?
C13 N13 1.125(5) . ?
C14 N14 1.145(5) . ?
C15 N15 1.139(5) . ?
C16 N16 1.127(6) . ?
C17 N17 1.157(5) . ?
C18 N18 1.140(6) . ?
C21 N21 1.145(6) . ?
C22 N22 1.133(5) . ?
C23 N23 1.146(5) . ?
C24 N24 1.134(5) . ?
C25 N25 1.139(6) . ?
C26 N26 1.150(6) . ?
C27 N27 1.157(5) . ?
C28 N28 1.144(7) . ?
N31 C33 1.324(5) . ?
N31 C32 1.357(5) . ?
C32 C36 1.403(6) . ?
C32 C43 1.430(6) . ?
C33 C34 1.393(6) . ?
C33 H33 0.93 . ?
C34 C35 1.369(7) . ?
C34 H34 0.93 . ?
C35 C36 1.377(7) . ?
C35 H35 0.93 . ?
C36 C37 1.430(8) . ?
C37 C38 1.333(9) . ?
C37 H37 0.93 . ?
C38 C39 1.442(8) . ?
C38 H38 0.93 . ?
C39 C43 1.387(6) . ?
C39 C40 1.393(8) . ?
C40 C41 1.370(9) . ?
C40 H40 0.93 . ?
C41 C42 1.392(7) . ?
C41 H41 0.93 . ?
C42 N44 1.326(5) . ?
C42 H42 0.93 . ?
C43 N44 1.367(5) . ?
N45 C47 1.324(5) . ?
N45 C46 1.342(5) . ?
C46 C50 1.411(6) . ?
C46 C57 1.425(6) . ?
C47 C48 1.383(7) . ?
C47 H47 0.93 . ?
C48 C49 1.354(9) . ?
C48 H48 0.93 . ?
C49 C50 1.366(8) . ?
C49 H49 0.93 . ?
C50 C51 1.413(8) . ?
C51 C52 1.355(9) . ?
C51 H51 0.93 . ?
C52 C53 1.444(8) . ?
C52 H52 0.93 . ?
C53 C54 1.397(8) . ?
C53 C57 1.400(6) . ?
C54 C55 1.338(8) . ?
C54 H54 0.93 . ?
C55 C56 1.396(6) . ?
C55 H55 0.93 . ?
C56 N58 1.315(5) . ?
C56 H56 0.93 . ?
C57 N58 1.357(5) . ?
N59 C61 1.327(6) . ?
N59 C60 1.347(6) . ?
C60 C64 1.393(7) . ?
C60 C71 1.434(7) . ?
C61 C62 1.425(8) . ?
C61 H61 0.93 . ?
C62 C63 1.340(10) . ?
C62 H62 0.93 . ?
C63 C64 1.388(9) . ?
C63 H63 0.93 . ?
C64 C65 1.426(10) . ?
C65 C66 1.356(11) . ?
C65 H65 0.93 . ?
C66 C67 1.421(10) . ?
C66 H66 0.93 . ?
C67 C68 1.405(10) . ?
C67 C71 1.428(8) . ?
C68 C69 1.326(10) . ?
C68 H68 0.93 . ?
C69 C70 1.396(8) . ?
C69 H69 0.93 . ?
C70 N72 1.326(6) . ?
C70 H70 0.93 . ?
C71 N72 1.354(6) . ?
N73 C75 1.333(6) . ?
N73 C74 1.337(6) . ?
C74 C78 1.413(6) . ?
C74 C85 1.442(7) . ?
C75 C76 1.397(7) . ?
C75 H75 0.93 . ?
C76 C77 1.353(9) . ?
C76 H76 0.93 . ?
C77 C78 1.377(9) . ?
C77 H77 0.93 . ?
C78 C79 1.434(9) . ?
C79 C80 1.337(9) . ?
C79 H79 0.93 . ?
C80 C81 1.440(8) . ?
C80 H80 0.93 . ?
C81 C82 1.384(9) . ?
C81 C85 1.385(7) . ?
C82 C83 1.361(9) . ?
C82 H82 0.93 . ?
C83 C84 1.396(8) . ?
C83 H83 0.93 . ?
C84 N86 1.329(6) . ?
C84 H84 0.93 . ?
C85 N86 1.357(6) . ?
N87 C89 1.327(5) . ?
N87 C88 1.361(5) . ?
C88 C92 1.410(6) . ?
C88 C99 1.436(6) . ?
C89 C90 1.391(6) . ?
C89 H89 0.93 . ?
C90 C91 1.346(8) . ?
C90 H90 0.93 . ?
C91 C92 1.412(8) . ?
C91 H91 0.93 . ?
C92 C93 1.440(7) . ?
C93 C94 1.327(8) . ?
C93 H93 0.93 . ?
C94 C95 1.446(8) . ?
C94 H94 0.93 . ?
C95 C96 1.388(9) . ?
C95 C99 1.414(6) . ?
C96 C97 1.359(9) . ?
C96 H96 0.93 . ?
C97 C98 1.407(8) . ?
C97 H97 0.93 . ?
C98 N100 1.344(6) . ?
C98 H98 0.93 . ?
C99 N100 1.343(6) . ?
N101 C103 1.341(7) . ?
N101 C102 1.350(7) . ?
C102 C106 1.392(7) . ?
C102 C113 1.441(8) . ?
C103 C104 1.384(9) . ?
C103 H103 0.93 . ?
C104 C105 1.350(12) . ?
C104 H104 0.93 . ?
C105 C106 1.418(12) . ?
C105 H105 0.93 . ?
C106 C107 1.407(12) . ?
C107 C108 1.290(13) . ?
C107 H107 0.93 . ?
C108 C109 1.498(11) . ?
C108 H108 0.93 . ?
C109 C113 1.395(8) . ?
C109 C110 1.397(11) . ?
C110 C111 1.363(11) . ?
C110 H110 0.93 . ?
C111 C112 1.345(9) . ?
C111 H111 0.93 . ?
C112 N114 1.314(7) . ?
C112 H112 0.93 . ?
C113 N114 1.356(6) . ?
O115 H115 0.8502 . ?
O115 H116 0.85 . ?

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
C12 W1 C17 143.37(16) . . ?
C12 W1 C14 107.26(16) . . ?
C17 W1 C14 79.17(16) . . ?
C12 W1 C15 79.14(16) . . ?
C17 W1 C15 117.47(16) . . ?
C14 W1 C15 143.59(15) . . ?
C12 W1 C13 71.63(15) . . ?
C17 W1 C13 76.12(16) . . ?
C14 W1 C13 73.65(14) . . ?
C15 W1 C13 139.41(15) . . ?
C12 W1 C18 144.08(16) . . ?
C17 W1 C18 72.11(16) . . ?
C14 W1 C18 79.90(16) . . ?
C15 W1 C18 75.80(17) . . ?
C13 W1 C18 141.76(16) . . ?
C12 W1 C11 73.61(17) . . ?
C17 W1 C11 140.01(17) . . ?
C14 W1 C11 72.78(15) . . ?
C15 W1 C11 75.08(15) . . ?
C13 W1 C11 120.61(15) . . ?
C18 W1 C11 75.33(16) . . ?
C12 W1 C16 81.48(19) . . ?
C17 W1 C16 74.70(18) . . ?
C14 W1 C16 144.49(16) . . ?
C15 W1 C16 71.23(17) . . ?
C13 W1 C16 77.01(16) . . ?
C18 W1 C16 113.50(19) . . ?
C11 W1 C16 141.15(17) . . ?
C28 W2 C21 85.2(3) . . ?
C28 W2 C27 74.9(2) . . ?
C21 W2 C27 140.71(17) . . ?
C28 W2 C26 106.8(3) . . ?
C21 W2 C26 146.12(17) . . ?
C27 W2 C26 72.99(16) . . ?
C28 W2 C24 78.9(2) . . ?
C21 W2 C24 71.16(16) . . ?
C27 W2 C24 71.94(15) . . ?
C26 W2 C24 141.41(15) . . ?
C28 W2 C25 71.6(2) . . ?
C21 W2 C25 80.02(19) . . ?
C27 W2 C25 122.94(17) . . ?
C26 W2 C25 74.42(19) . . ?
C24 W2 C25 140.07(18) . . ?
C28 W2 C23 146.45(18) . . ?
C21 W2 C23 105.82(18) . . ?
C27 W2 C23 77.06(15) . . ?
C26 W2 C23 81.73(16) . . ?
C24 W2 C23 75.24(14) . . ?
C25 W2 C23 140.77(17) . . ?
C28 W2 C22 141.70(18) . . ?
C21 W2 C22 74.24(17) . . ?
C27 W2 C22 139.17(16) . . ?
C26 W2 C22 77.31(16) . . ?
C24 W2 C22 122.10(15) . . ?
C25 W2 C22 73.20(16) . . ?
C23 W2 C22 71.44(15) . . ?
N13 Ni1 N23 91.29(13) . . ?
N13 Ni1 N58 87.72(13) . . ?
N23 Ni1 N58 93.70(13) . . ?
N13 Ni1 N44 95.83(14) . . ?
N23 Ni1 N44 92.68(13) . . ?
N58 Ni1 N44 172.62(13) . . ?
N13 Ni1 N31 175.06(13) . . ?
N23 Ni1 N31 86.23(13) . . ?
N58 Ni1 N31 96.70(12) . . ?
N44 Ni1 N31 80.04(13) . . ?
N13 Ni1 N45 92.89(13) . . ?
N23 Ni1 N45 172.03(13) . . ?
N58 Ni1 N45 79.69(13) . . ?
N44 Ni1 N45 93.64(13) . . ?
N31 Ni1 N45 90.09(13) . . ?
N24 Ni2 N86 92.38(15) . . ?
N24 Ni2 N14 92.42(14) . . ?
N86 Ni2 N14 92.26(14) . . ?
N24 Ni2 N72 92.99(16) . . ?
N86 Ni2 N72 171.12(15) . . ?
N14 Ni2 N72 94.57(14) . . ?
N24 Ni2 N59 171.93(16) . . ?
N86 Ni2 N59 95.26(16) . . ?
N14 Ni2 N59 84.71(13) . . ?
N72 Ni2 N59 79.75(16) . . ?
N24 Ni2 N73 92.60(14) . . ?
N86 Ni2 N73 79.35(15) . . ?
N14 Ni2 N73 170.40(15) . . ?
N72 Ni2 N73 93.34(15) . . ?
N59 Ni2 N73 91.35(14) . . ?
O115 Ni3 N101 92.82(17) . . ?
O115 Ni3 N15 92.34(15) . . ?
N101 Ni3 N15 90.66(15) . . ?
O115 Ni3 N114 172.92(15) . . ?
N101 Ni3 N114 80.15(17) . . ?
N15 Ni3 N114 86.93(15) . . ?
O115 Ni3 N100 90.08(15) . . ?
N101 Ni3 N100 97.61(15) . . ?
N15 Ni3 N100 171.26(15) . . ?
N114 Ni3 N100 91.68(15) . . ?
O115 Ni3 N87 89.10(15) . . ?
N101 Ni3 N87 176.46(16) . . ?
N15 Ni3 N87 92.23(13) . . ?
N114 Ni3 N87 97.96(15) . . ?
N100 Ni3 N87 79.41(14) . . ?
N11 C11 W1 179.9(7) . . ?
N12 C12 W1 178.0(4) . . ?
N13 C13 W1 177.9(4) . . ?
C13 N13 Ni1 166.0(3) . . ?
N14 C14 W1 177.4(3) . . ?
C14 N14 Ni2 159.9(3) . . ?
N15 C15 W1 176.3(3) . . ?
C15 N15 Ni3 161.2(4) . . ?
N16 C16 W1 177.5(5) . . ?
N17 C17 W1 177.5(4) . . ?
N18 C18 W1 178.4(5) . . ?
N21 C21 W2 177.1(6) . . ?
N22 C22 W2 177.7(4) . . ?
N23 C23 W2 176.7(3) . . ?
C23 N23 Ni1 160.4(3) . . ?
N24 C24 W2 177.3(4) . . ?
C24 N24 Ni2 172.7(3) . . ?
N25 C25 W2 178.6(5) . . ?
N26 C26 W2 178.6(5) . . ?
N27 C27 W2 176.3(4) . . ?
N28 C28 W2 177.8(6) . . ?
C33 N31 C32 118.0(3) . . ?
C33 N31 Ni1 129.0(3) . . ?
C32 N31 Ni1 112.7(3) . . ?
N31 C32 C36 122.4(4) . . ?
N31 C32 C43 117.0(4) . . ?
C36 C32 C43 120.5(4) . . ?
N31 C33 C34 122.8(4) . . ?
N31 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C35 C34 C33 118.8(5) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C32 117.7(5) . . ?
C35 C36 C37 124.9(5) . . ?
C32 C36 C37 117.4(5) . . ?
C38 C37 C36 122.5(6) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C37 C38 C39 120.8(5) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C43 C39 C40 117.9(6) . . ?
C43 C39 C38 118.5(5) . . ?
C40 C39 C38 123.6(5) . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 118.9(5) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
N44 C42 C41 122.9(5) . . ?
N44 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
N44 C43 C39 122.6(4) . . ?
N44 C43 C32 117.2(3) . . ?
C39 C43 C32 120.2(4) . . ?
C42 N44 C43 117.8(4) . . ?
C42 N44 Ni1 129.5(3) . . ?
C43 N44 Ni1 112.7(3) . . ?
C47 N45 C46 118.3(4) . . ?
C47 N45 Ni1 129.4(3) . . ?
C46 N45 Ni1 112.3(3) . . ?
N45 C46 C50 122.1(5) . . ?
N45 C46 C57 117.6(4) . . ?
C50 C46 C57 120.2(5) . . ?
N45 C47 C48 122.7(5) . . ?
N45 C47 H47 118.7 . . ?
C48 C47 H47 118.7 . . ?
C49 C48 C47 118.8(6) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C48 C49 C50 120.8(5) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C46 117.2(5) . . ?
C49 C50 C51 124.5(6) . . ?
C46 C50 C51 118.2(6) . . ?
C52 C51 C50 122.3(6) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C51 C52 C53 120.4(5) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C57 117.1(5) . . ?
C54 C53 C52 124.4(5) . . ?
C57 C53 C52 118.6(5) . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 118.8(5) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
N58 C56 C55 123.3(5) . . ?
N58 C56 H56 118.3 . . ?
C55 C56 H56 118.3 . . ?
N58 C57 C53 122.5(4) . . ?
N58 C57 C46 117.3(4) . . ?
C53 C57 C46 120.2(4) . . ?
C56 N58 C57 117.8(4) . . ?
C56 N58 Ni1 129.1(3) . . ?
C57 N58 Ni1 113.0(3) . . ?
C61 N59 C60 119.0(5) . . ?
C61 N59 Ni2 128.0(4) . . ?
C60 N59 Ni2 113.0(3) . . ?
N59 C60 C64 123.7(6) . . ?
N59 C60 C71 116.7(4) . . ?
C64 C60 C71 119.6(6) . . ?
N59 C61 C62 120.2(6) . . ?
N59 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C63 C62 C61 119.8(7) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C62 C63 C64 121.0(6) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C63 C64 C60 116.3(6) . . ?
C63 C64 C65 124.9(7) . . ?
C60 C64 C65 118.8(7) . . ?
C66 C65 C64 122.7(7) . . ?
C66 C65 H65 118.7 . . ?
C64 C65 H65 118.7 . . ?
C65 C66 C67 120.1(8) . . ?
C65 C66 H66 120 . . ?
C67 C66 H66 120 . . ?
C68 C67 C66 124.8(7) . . ?
C68 C67 C71 116.5(6) . . ?
C66 C67 C71 118.7(8) . . ?
C69 C68 C67 120.8(6) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C68 C69 C70 119.9(7) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
N72 C70 C69 122.5(6) . . ?
N72 C70 H70 118.8 . . ?
C69 C70 H70 118.8 . . ?
N72 C71 C67 121.7(6) . . ?
N72 C71 C60 118.2(5) . . ?
C67 C71 C60 120.2(6) . . ?
C70 N72 C71 118.6(5) . . ?
C70 N72 Ni2 129.0(4) . . ?
C71 N72 Ni2 112.3(3) . . ?
C75 N73 C74 117.4(4) . . ?
C75 N73 Ni2 129.3(3) . . ?
C74 N73 Ni2 113.4(3) . . ?
N73 C74 C78 123.2(5) . . ?
N73 C74 C85 117.0(4) . . ?
C78 C74 C85 119.8(5) . . ?
N73 C75 C76 123.1(5) . . ?
N73 C75 H75 118.4 . . ?
C76 C75 H75 118.4 . . ?
C77 C76 C75 118.6(6) . . ?
C77 C76 H76 120.7 . . ?
C75 C76 H76 120.7 . . ?
C76 C77 C78 120.6(5) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C77 C78 C74 117.1(5) . . ?
C77 C78 C79 125.3(6) . . ?
C74 C78 C79 117.5(6) . . ?
C80 C79 C78 123.3(6) . . ?
C80 C79 H79 118.3 . . ?
C78 C79 H79 118.3 . . ?
C79 C80 C81 119.4(6) . . ?
C79 C80 H80 120.3 . . ?
C81 C80 H80 120.3 . . ?
C82 C81 C85 116.9(6) . . ?
C82 C81 C80 123.0(6) . . ?
C85 C81 C80 120.1(6) . . ?
C83 C82 C81 120.7(6) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C82 C83 C84 119.2(6) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 H83 120.4 . . ?
N86 C84 C83 121.4(6) . . ?
N86 C84 H84 119.3 . . ?
C83 C84 H84 119.3 . . ?
N86 C85 C81 123.1(5) . . ?
N86 C85 C74 117.1(4) . . ?
C81 C85 C74 119.8(5) . . ?
C84 N86 C85 118.6(4) . . ?
C84 N86 Ni2 128.3(3) . . ?
C85 N86 Ni2 113.1(3) . . ?
C89 N87 C88 118.4(4) . . ?
C89 N87 Ni3 128.7(3) . . ?
C88 N87 Ni3 112.7(3) . . ?
N87 C88 C92 121.6(4) . . ?
N87 C88 C99 116.9(4) . . ?
C92 C88 C99 121.5(4) . . ?
N87 C89 C90 123.0(5) . . ?
N87 C89 H89 118.5 . . ?
C90 C89 H89 118.5 . . ?
C91 C90 C89 119.8(5) . . ?
C91 C90 H90 120.1 . . ?
C89 C90 H90 120.1 . . ?
C90 C91 C92 119.5(4) . . ?
C90 C91 H91 120.2 . . ?
C92 C91 H91 120.2 . . ?
C88 C92 C91 117.7(4) . . ?
C88 C92 C93 117.2(5) . . ?
C91 C92 C93 125.0(5) . . ?
C94 C93 C92 122.8(6) . . ?
C94 C93 H93 118.6 . . ?
C92 C93 H93 118.6 . . ?
C93 C94 C95 120.6(5) . . ?
C93 C94 H94 119.7 . . ?
C95 C94 H94 119.7 . . ?
C96 C95 C99 116.7(6) . . ?
C96 C95 C94 123.8(5) . . ?
C99 C95 C94 119.5(5) . . ?
C97 C96 C95 119.4(5) . . ?
C97 C96 H96 120.3 . . ?
C95 C96 H96 120.3 . . ?
C96 C97 C98 121.0(6) . . ?
C96 C97 H97 119.5 . . ?
C98 C97 H97 119.5 . . ?
N100 C98 C97 120.8(6) . . ?
N100 C98 H98 119.6 . . ?
C97 C98 H98 119.6 . . ?
N100 C99 C95 124.2(5) . . ?
N100 C99 C88 117.5(4) . . ?
C95 C99 C88 118.3(5) . . ?
C99 N100 C98 117.8(4) . . ?
C99 N100 Ni3 113.3(3) . . ?
C98 N100 Ni3 128.9(4) . . ?
C103 N101 C102 118.0(5) . . ?
C103 N101 Ni3 128.9(4) . . ?
C102 N101 Ni3 112.9(3) . . ?
N101 C102 C106 123.4(6) . . ?
N101 C102 C113 117.0(4) . . ?
C106 C102 C113 119.7(7) . . ?
N101 C103 C104 122.8(7) . . ?
N101 C103 H103 118.6 . . ?
C104 C103 H103 118.6 . . ?
C105 C104 C103 118.8(8) . . ?
C105 C104 H104 120.6 . . ?
C103 C104 H104 120.6 . . ?
C104 C105 C106 120.9(7) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 H105 119.5 . . ?
C102 C106 C107 118.8(8) . . ?
C102 C106 C105 116.1(8) . . ?
C107 C106 C105 125.1(7) . . ?
C108 C107 C106 123.2(9) . . ?
C108 C107 H107 118.4 . . ?
C106 C107 H107 118.4 . . ?
C107 C108 C109 121.6(9) . . ?
C107 C108 H108 119.2 . . ?
C109 C108 H108 119.2 . . ?
C113 C109 C110 115.3(7) . . ?
C113 C109 C108 115.7(8) . . ?
C110 C109 C108 129.0(8) . . ?
C111 C110 C109 122.8(8) . . ?
C111 C110 H110 118.6 . . ?
C109 C110 H110 118.6 . . ?
C112 C111 C110 116.4(7) . . ?
C112 C111 H111 121.8 . . ?
C110 C111 H111 121.8 . . ?
N114 C112 C111 125.1(7) . . ?
N114 C112 H112 117.5 . . ?
C111 C112 H112 117.5 . . ?
N114 C113 C109 121.9(6) . . ?
N114 C113 C102 117.1(5) . . ?
C109 C113 C102 120.9(6) . . ?
C112 N114 C113 118.4(5) . . ?
C112 N114 Ni3 129.1(4) . . ?
C113 N114 Ni3 112.4(4) . . ?
Ni3 O115 H115 116.4 . . ?
Ni3 O115 H116 117.4 . . ?
H115 O115 H116 125.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C33 N31 C32 C36 -2.2(6) . . . . ?
Ni1 N31 C32 C36 -177.2(3) . . . . ?
C33 N31 C32 C43 -179.6(4) . . . . ?
Ni1 N31 C32 C43 5.4(4) . . . . ?
C32 N31 C33 C34 3.8(6) . . . . ?
Ni1 N31 C33 C34 177.9(4) . . . . ?
N31 C33 C34 C35 -3.0(8) . . . . ?
C33 C34 C35 C36 0.5(8) . . . . ?
C34 C35 C36 C32 1.0(8) . . . . ?
C34 C35 C36 C37 -178.0(6) . . . . ?
N31 C32 C36 C35 -0.2(7) . . . . ?
C43 C32 C36 C35 177.1(4) . . . . ?
N31 C32 C36 C37 178.9(5) . . . . ?
C43 C32 C36 C37 -3.8(7) . . . . ?
C35 C36 C37 C38 -178.1(6) . . . . ?
C32 C36 C37 C38 2.9(9) . . . . ?
C36 C37 C38 C39 0.7(11) . . . . ?
C37 C38 C39 C43 -3.3(9) . . . . ?
C37 C38 C39 C40 176.1(6) . . . . ?
C43 C39 C40 C41 -0.9(8) . . . . ?
C38 C39 C40 C41 179.7(6) . . . . ?
C39 C40 C41 C42 -1.0(9) . . . . ?
C40 C41 C42 N44 0.9(8) . . . . ?
C40 C39 C43 N44 3.1(7) . . . . ?
C38 C39 C43 N44 -177.5(4) . . . . ?
C40 C39 C43 C32 -177.1(5) . . . . ?
C38 C39 C43 C32 2.3(7) . . . . ?
N31 C32 C43 N44 -1.5(5) . . . . ?
C36 C32 C43 N44 -179.0(4) . . . . ?
N31 C32 C43 C39 178.7(4) . . . . ?
C36 C32 C43 C39 1.2(6) . . . . ?
C41 C42 N44 C43 1.2(7) . . . . ?
C41 C42 N44 Ni1 -178.6(4) . . . . ?
C39 C43 N44 C42 -3.3(6) . . . . ?
C32 C43 N44 C42 176.9(4) . . . . ?
C39 C43 N44 Ni1 176.6(4) . . . . ?
C32 C43 N44 Ni1 -3.2(4) . . . . ?
C47 N45 C46 C50 0.0(7) . . . . ?
Ni1 N45 C46 C50 179.1(4) . . . . ?
C47 N45 C46 C57 -177.9(4) . . . . ?
Ni1 N45 C46 C57 1.2(5) . . . . ?
C46 N45 C47 C48 -0.5(8) . . . . ?
Ni1 N45 C47 C48 -179.5(4) . . . . ?
N45 C47 C48 C49 -0.3(10) . . . . ?
C47 C48 C49 C50 1.6(11) . . . . ?
C48 C49 C50 C46 -2.0(10) . . . . ?
C48 C49 C50 C51 -179.6(7) . . . . ?
N45 C46 C50 C49 1.3(8) . . . . ?
C57 C46 C50 C49 179.1(5) . . . . ?
N45 C46 C50 C51 179.0(5) . . . . ?
C57 C46 C50 C51 -3.2(8) . . . . ?
C49 C50 C51 C52 179.4(7) . . . . ?
C46 C50 C51 C52 1.9(10) . . . . ?
C50 C51 C52 C53 -0.3(11) . . . . ?
C51 C52 C53 C54 179.6(6) . . . . ?
C51 C52 C53 C57 -0.1(9) . . . . ?
C57 C53 C54 C55 0.3(8) . . . . ?
C52 C53 C54 C55 -179.4(6) . . . . ?
C53 C54 C55 C56 1.0(8) . . . . ?
C54 C55 C56 N58 -1.6(8) . . . . ?
C54 C53 C57 N58 -1.4(7) . . . . ?
C52 C53 C57 N58 178.4(5) . . . . ?
C54 C53 C57 C46 179.0(4) . . . . ?
C52 C53 C57 C46 -1.2(7) . . . . ?
N45 C46 C57 N58 1.2(6) . . . . ?
C50 C46 C57 N58 -176.7(4) . . . . ?
N45 C46 C57 C53 -179.2(4) . . . . ?
C50 C46 C57 C53 2.9(7) . . . . ?
C55 C56 N58 C57 0.6(7) . . . . ?
C55 C56 N58 Ni1 -175.2(4) . . . . ?
C53 C57 N58 C56 0.9(6) . . . . ?
C46 C57 N58 C56 -179.5(4) . . . . ?
C53 C57 N58 Ni1 177.4(3) . . . . ?
C46 C57 N58 Ni1 -3.0(5) . . . . ?
C61 N59 C60 C64 -1.4(7) . . . . ?
Ni2 N59 C60 C64 -179.3(4) . . . . ?
C61 N59 C60 C71 178.1(4) . . . . ?
Ni2 N59 C60 C71 0.2(5) . . . . ?
C60 N59 C61 C62 1.9(7) . . . . ?
Ni2 N59 C61 C62 179.4(4) . . . . ?
N59 C61 C62 C63 -1.1(8) . . . . ?
C61 C62 C63 C64 -0.1(10) . . . . ?
C62 C63 C64 C60 0.6(9) . . . . ?
C62 C63 C64 C65 -179.0(6) . . . . ?
N59 C60 C64 C63 0.2(8) . . . . ?
C71 C60 C64 C63 -179.3(5) . . . . ?
N59 C60 C64 C65 179.8(5) . . . . ?
C71 C60 C64 C65 0.2(8) . . . . ?
C63 C64 C65 C66 179.6(7) . . . . ?
C60 C64 C65 C66 0.0(11) . . . . ?
C64 C65 C66 C67 0.5(13) . . . . ?
C65 C66 C67 C68 179.6(8) . . . . ?
C65 C66 C67 C71 -1.4(11) . . . . ?
C66 C67 C68 C69 179.4(7) . . . . ?
C71 C67 C68 C69 0.4(10) . . . . ?
C67 C68 C69 C70 -0.1(11) . . . . ?
C68 C69 C70 N72 -0.8(10) . . . . ?
C68 C67 C71 N72 0.2(8) . . . . ?
C66 C67 C71 N72 -178.9(5) . . . . ?
C68 C67 C71 C60 -179.2(5) . . . . ?
C66 C67 C71 C60 1.6(8) . . . . ?
N59 C60 C71 N72 -0.1(6) . . . . ?
C64 C60 C71 N72 179.4(4) . . . . ?
N59 C60 C71 C67 179.4(4) . . . . ?
C64 C60 C71 C67 -1.1(7) . . . . ?
C69 C70 N72 C71 1.3(7) . . . . ?
C69 C70 N72 Ni2 179.5(4) . . . . ?
C67 C71 N72 C70 -1.0(7) . . . . ?
C60 C71 N72 C70 178.4(4) . . . . ?
C67 C71 N72 Ni2 -179.5(4) . . . . ?
C60 C71 N72 Ni2 0.0(5) . . . . ?
C75 N73 C74 C78 0.2(7) . . . . ?
Ni2 N73 C74 C78 179.8(4) . . . . ?
C75 N73 C74 C85 179.0(4) . . . . ?
Ni2 N73 C74 C85 -1.5(5) . . . . ?
C74 N73 C75 C76 0.1(8) . . . . ?
Ni2 N73 C75 C76 -179.3(4) . . . . ?
N73 C75 C76 C77 0.0(10) . . . . ?
C75 C76 C77 C78 -0.5(10) . . . . ?
C76 C77 C78 C74 0.8(9) . . . . ?
C76 C77 C78 C79 179.8(6) . . . . ?
N73 C74 C78 C77 -0.7(8) . . . . ?
C85 C74 C78 C77 -179.4(5) . . . . ?
N73 C74 C78 C79 -179.7(5) . . . . ?
C85 C74 C78 C79 1.5(8) . . . . ?
C77 C78 C79 C80 -179.2(7) . . . . ?
C74 C78 C79 C80 -0.3(10) . . . . ?
C78 C79 C80 C81 -0.8(11) . . . . ?
C79 C80 C81 C82 -178.4(7) . . . . ?
C79 C80 C81 C85 0.5(10) . . . . ?
C85 C81 C82 C83 -1.8(10) . . . . ?
C80 C81 C82 C83 177.1(6) . . . . ?
C81 C82 C83 C84 2.6(11) . . . . ?
C82 C83 C84 N86 -1.3(10) . . . . ?
C82 C81 C85 N86 -0.3(8) . . . . ?
C80 C81 C85 N86 -179.3(5) . . . . ?
C82 C81 C85 C74 179.7(5) . . . . ?
C80 C81 C85 C74 0.7(8) . . . . ?
N73 C74 C85 N86 -0.6(7) . . . . ?
C78 C74 C85 N86 178.2(4) . . . . ?
N73 C74 C85 C81 179.4(5) . . . . ?
C78 C74 C85 C81 -1.8(7) . . . . ?
C83 C84 N86 C85 -0.8(8) . . . . ?
C83 C84 N86 Ni2 178.3(4) . . . . ?
C81 C85 N86 C84 1.6(7) . . . . ?
C74 C85 N86 C84 -178.5(5) . . . . ?
C81 C85 N86 Ni2 -177.7(4) . . . . ?
C74 C85 N86 Ni2 2.3(5) . . . . ?
C89 N87 C88 C92 1.8(7) . . . . ?
Ni3 N87 C88 C92 176.8(3) . . . . ?
C89 N87 C88 C99 -178.8(4) . . . . ?
Ni3 N87 C88 C99 -3.8(5) . . . . ?
C88 N87 C89 C90 -2.5(7) . . . . ?
Ni3 N87 C89 C90 -176.6(4) . . . . ?
N87 C89 C90 C91 2.0(9) . . . . ?
C89 C90 C91 C92 -0.8(8) . . . . ?
N87 C88 C92 C91 -0.6(7) . . . . ?
C99 C88 C92 C91 -180.0(4) . . . . ?
N87 C88 C92 C93 179.0(4) . . . . ?
C99 C88 C92 C93 -0.3(7) . . . . ?
C90 C91 C92 C88 0.1(8) . . . . ?
C90 C91 C92 C93 -179.5(5) . . . . ?
C88 C92 C93 C94 -1.3(8) . . . . ?
C91 C92 C93 C94 178.3(6) . . . . ?
C92 C93 C94 C95 1.3(9) . . . . ?
C93 C94 C95 C96 -178.8(6) . . . . ?
C93 C94 C95 C99 0.3(8) . . . . ?
C99 C95 C96 C97 -0.1(9) . . . . ?
C94 C95 C96 C97 179.1(6) . . . . ?
C95 C96 C97 C98 1.3(10) . . . . ?
C96 C97 C98 N100 -1.3(10) . . . . ?
C96 C95 C99 N100 -1.3(7) . . . . ?
C94 C95 C99 N100 179.5(5) . . . . ?
C96 C95 C99 C88 177.4(5) . . . . ?
C94 C95 C99 C88 -1.8(7) . . . . ?
N87 C88 C99 N100 1.2(6) . . . . ?
C92 C88 C99 N100 -179.4(4) . . . . ?
N87 C88 C99 C95 -177.6(4) . . . . ?
C92 C88 C99 C95 1.8(6) . . . . ?
C95 C99 N100 C98 1.3(7) . . . . ?
C88 C99 N100 C98 -177.4(4) . . . . ?
C95 C99 N100 Ni3 -179.2(4) . . . . ?
C88 C99 N100 Ni3 2.1(5) . . . . ?
C97 C98 N100 C99 0.0(8) . . . . ?
C97 C98 N100 Ni3 -179.3(4) . . . . ?
C103 N101 C102 C106 -1.5(8) . . . . ?
Ni3 N101 C102 C106 175.1(5) . . . . ?
C103 N101 C102 C113 177.7(5) . . . . ?
Ni3 N101 C102 C113 -5.8(6) . . . . ?
C102 N101 C103 C104 -0.2(9) . . . . ?
Ni3 N101 C103 C104 -176.1(5) . . . . ?
N101 C103 C104 C105 1.7(12) . . . . ?
C103 C104 C105 C106 -1.6(14) . . . . ?
N101 C102 C106 C107 -178.8(7) . . . . ?
C113 C102 C106 C107 2.0(10) . . . . ?
N101 C102 C106 C105 1.6(10) . . . . ?
C113 C102 C106 C105 -177.5(6) . . . . ?
C104 C105 C106 C102 0.0(13) . . . . ?
C104 C105 C106 C107 -179.5(9) . . . . ?
C102 C106 C107 C108 -1.3(15) . . . . ?
C105 C106 C107 C108 178.2(10) . . . . ?
C106 C107 C108 C109 -1.3(17) . . . . ?
C107 C108 C109 C113 3.1(14) . . . . ?
C107 C108 C109 C110 -179.3(10) . . . . ?
C113 C109 C110 C111 -0.9(12) . . . . ?
C108 C109 C110 C111 -178.6(8) . . . . ?
C109 C110 C111 C112 3.1(12) . . . . ?
C110 C111 C112 N114 -3.6(11) . . . . ?
C110 C109 C113 N114 -1.2(9) . . . . ?
C108 C109 C113 N114 176.8(6) . . . . ?
C110 C109 C113 C102 179.7(6) . . . . ?
C108 C109 C113 C102 -2.3(9) . . . . ?
N101 C102 C113 N114 1.5(7) . . . . ?
C106 C102 C113 N114 -179.3(5) . . . . ?
N101 C102 C113 C109 -179.3(5) . . . . ?
C106 C102 C113 C109 -0.1(8) . . . . ?
C111 C112 N114 C113 1.7(8) . . . . ?
C111 C112 N114 Ni3 177.5(5) . . . . ?
C109 C113 N114 C112 0.9(7) . . . . ?
C102 C113 N114 C112 -180.0(5) . . . . ?
C109 C113 N114 Ni3 -175.7(4) . . . . ?
C102 C113 N114 Ni3 3.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O115 H115 O4 0.85 1.89 2.740(7) 178.7 .
O115 H116 O8 0.85 1.86 2.710(12) 179.8 .




# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_msniw1
_database_code_depnum_ccdc_archive 'CCDC 1446806'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;

_audit_creation_date             2015-04-18T10:55:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C88 H96 N28 Ni3 O24 W2'
_chemical_formula_sum            'C88 H96 N28 Ni3 O24 W2'
_chemical_formula_weight         2473.75
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   20.844(5)
_cell_length_b                   22.424(5)
_cell_length_c                   24.033(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     11233(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24679
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             4976
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_T_max  0.78

#----------------------------------------------------------------------------#
#                SQUEEZE RESULTS (APPEND TO CIF)                             #
#----------------------------------------------------------------------------#
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.147 -0.111 0.091 2715 388 ' '
_platon_squeeze_details          
;
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.0378166
_diffrn_orient_matrix_ub_12      0.0156669
_diffrn_orient_matrix_ub_13      0.0250219
_diffrn_orient_matrix_ub_21      -0.0241007
_diffrn_orient_matrix_ub_22      -0.034457
_diffrn_orient_matrix_ub_23      -0.0148499
_diffrn_orient_matrix_ub_31      0.0122434
_diffrn_orient_matrix_ub_32      -0.0226502
_diffrn_orient_matrix_ub_33      0.0326859
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_unetI/netI     0.057
_diffrn_reflns_number            59108
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.97
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.952
_reflns_Friedel_coverage         0.831
_reflns_number_total             24965
_reflns_number_gt                20184
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0435P)²+3.8399P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         24965
_refine_ls_number_parameters     1198
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.015(7)
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.092

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
W1 W 0.64363(2) 0.41891(2) 0.37510(2) 0.03701(7) Uani 1 1 d . . . . .
W2 W 0.44663(2) 0.59659(2) 0.57801(2) 0.04568(8) Uani 1 1 d . . . . .
Ni1 Ni 0.60668(4) 0.41431(4) 0.59610(4) 0.0441(2) Uani 1 1 d . . . . .
Ni2 Ni 0.39448(5) 0.44470(5) 0.41330(5) 0.0556(3) Uani 1 1 d . . . . .
Ni3 Ni 0.60378(5) 0.65144(4) 0.40983(4) 0.0411(2) Uani 1 1 d . . . . .
C11 C 0.6203(4) 0.4136(3) 0.4631(3) 0.0443(16) Uani 1 1 d . . . . .
N11 N 0.6093(3) 0.4101(3) 0.5094(3) 0.0505(15) Uani 1 1 d . . . . .
C12 C 0.5421(4) 0.4365(3) 0.3791(3) 0.0441(16) Uani 1 1 d . . . . .
N12 N 0.4885(3) 0.4452(3) 0.3837(3) 0.0510(16) Uani 1 1 d . . . . .
C13 C 0.6350(4) 0.5115(3) 0.4020(3) 0.0392(15) Uani 1 1 d . . . . .
N13 N 0.6262(3) 0.5609(3) 0.4122(3) 0.0439(14) Uani 1 1 d . . . . .
C14 C 0.7337(4) 0.4411(4) 0.4127(4) 0.057(2) Uani 1 1 d . . . . .
N14 N 0.7811(4) 0.4526(5) 0.4337(4) 0.089(3) Uani 1 1 d . . . . .
C15 C 0.6350(4) 0.4732(3) 0.3007(3) 0.0493(18) Uani 1 1 d . . . . .
N15 N 0.6318(5) 0.5026(3) 0.2623(3) 0.073(2) Uani 1 1 d . . . . .
C16 C 0.6701(6) 0.3315(4) 0.4046(4) 0.078(3) Uani 1 1 d . . . . .
N16 N 0.6847(7) 0.2849(4) 0.4202(5) 0.122(4) Uani 1 1 d . . . . .
C17 C 0.5964(5) 0.3586(4) 0.3188(4) 0.069(3) Uani 1 1 d . . . . .
N17 N 0.5706(6) 0.3286(5) 0.2889(5) 0.105(4) Uani 1 1 d . . . . .
C18 C 0.7170(4) 0.3893(4) 0.3175(4) 0.055(2) Uani 1 1 d . . . . .
N18 N 0.7559(5) 0.3740(5) 0.2883(4) 0.087(3) Uani 1 1 d . . . . .
C21 C 0.5164(4) 0.5271(4) 0.5901(3) 0.0511(19) Uani 1 1 d . . . . .
N21 N 0.5518(4) 0.4896(3) 0.5926(3) 0.0551(16) Uani 1 1 d . . . . .
C22 C 0.4323(4) 0.5316(4) 0.5129(4) 0.0524(19) Uani 1 1 d . . . . .
N22 N 0.4223(4) 0.4967(4) 0.4791(3) 0.0625(19) Uani 1 1 d . . . . .
C23 C 0.5018(4) 0.6265(3) 0.5066(3) 0.0462(17) Uani 1 1 d . . . . .
N23 N 0.5354(3) 0.6400(3) 0.4707(3) 0.0512(16) Uani 1 1 d . . . . .
C24 C 0.5323(5) 0.6329(4) 0.6147(4) 0.063(2) Uani 1 1 d . . . . .
N24 N 0.5795(4) 0.6516(4) 0.6329(4) 0.083(3) Uani 1 1 d . . . . .
C25 C 0.4270(6) 0.6064(4) 0.6652(4) 0.078(3) Uani 1 1 d . . . . .
N25 N 0.4196(7) 0.6102(5) 0.7119(4) 0.111(4) Uani 1 1 d . . . . .
C26 C 0.3838(5) 0.5278(5) 0.6064(4) 0.075(3) Uani 1 1 d . . . . .
N26 N 0.3499(6) 0.4921(5) 0.6185(6) 0.116(4) Uani 1 1 d . . . . .
C27 C 0.3580(5) 0.6216(5) 0.5398(4) 0.069(2) Uani 1 1 d . . . . .
N27 N 0.3102(5) 0.6326(5) 0.5187(5) 0.103(4) Uani 1 1 d . . . . .
C28 C 0.4338(4) 0.6914(4) 0.5859(4) 0.059(2) Uani 1 1 d . . . . .
N28 N 0.4276(5) 0.7416(4) 0.5893(4) 0.079(2) Uani 1 1 d . . . . .
N31 N 0.6895(4) 0.4657(3) 0.5996(3) 0.0541(17) Uani 1 1 d . . . . .
C32 C 0.7215(6) 0.4877(5) 0.5556(4) 0.078(3) Uani 1 1 d . . . . .
H32 H 0.7108 0.4743 0.5202 0.094 Uiso 1 1 calc R U . . .
C33 C 0.7695(6) 0.5295(6) 0.5611(4) 0.090(4) Uani 1 1 d . . . . .
H33 H 0.7923 0.5419 0.53 0.108 Uiso 1 1 calc R U . . .
C34 C 0.7838(5) 0.5528(4) 0.6122(4) 0.061(2) Uani 1 1 d . . . . .
C35 C 0.7521(5) 0.5308(4) 0.6579(4) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.7611 0.545 0.6934 0.075 Uiso 1 1 calc R U . . .
C36 C 0.7058(4) 0.4862(4) 0.6495(3) 0.0511(19) Uani 1 1 d . . . . .
O37 O 0.8295(4) 0.5952(3) 0.6132(3) 0.088(2) Uani 1 1 d . . . . .
C38 C 0.8424(7) 0.6236(6) 0.6664(5) 0.099(4) Uani 1 1 d . . . . .
H38A H 0.8753 0.6532 0.6618 0.149 Uiso 1 1 calc R U . . .
H38B H 0.8564 0.5942 0.6927 0.149 Uiso 1 1 calc R U . . .
H38C H 0.804 0.6424 0.6798 0.149 Uiso 1 1 calc R U . . .
N39 N 0.6180(3) 0.4277(3) 0.6823(3) 0.0559(17) Uani 1 1 d . . . . .
C40 C 0.5806(5) 0.4073(5) 0.7234(4) 0.074(3) Uani 1 1 d . . . . .
H40 H 0.5424 0.3887 0.7133 0.089 Uiso 1 1 calc R U . . .
C41 C 0.5938(7) 0.4115(5) 0.7788(4) 0.087(3) Uani 1 1 d . . . . .
H41 H 0.5664 0.396 0.8057 0.104 Uiso 1 1 calc R U . . .
C42 C 0.6524(7) 0.4412(5) 0.7930(4) 0.086(3) Uani 1 1 d . . . . .
C43 C 0.6895(5) 0.4656(5) 0.7513(4) 0.071(3) Uani 1 1 d . . . . .
H43 H 0.7271 0.4859 0.7599 0.086 Uiso 1 1 calc R U . . .
C44 C 0.6703(4) 0.4597(4) 0.6969(3) 0.0528(19) Uani 1 1 d . . . . .
O45 O 0.6756(6) 0.4483(5) 0.8450(3) 0.130(4) Uani 1 1 d . . . . .
C46 C 0.6367(10) 0.4296(7) 0.8892(5) 0.139(7) Uani 1 1 d . . . . .
H46A H 0.6581 0.4373 0.9238 0.209 Uiso 1 1 calc R U . . .
H46B H 0.6283 0.3877 0.8858 0.209 Uiso 1 1 calc R U . . .
H46C H 0.5969 0.4511 0.8883 0.209 Uiso 1 1 calc R U . . .
N47 N 0.6483(3) 0.3301(3) 0.6050(3) 0.0486(14) Uani 1 1 d . . . . .
C48 C 0.7101(4) 0.3180(4) 0.6047(4) 0.062(2) Uani 1 1 d . . . . .
H48 H 0.7384 0.3487 0.5961 0.074 Uiso 1 1 calc R U . . .
C49 C 0.7352(5) 0.2630(5) 0.6164(5) 0.077(3) Uani 1 1 d . . . . .
H49 H 0.7792 0.2561 0.6157 0.093 Uiso 1 1 calc R U . . .
C50 C 0.6914(5) 0.2172(5) 0.6294(5) 0.079(3) Uani 1 1 d . . . . .
C51 C 0.6274(4) 0.2280(4) 0.6288(5) 0.067(2) Uani 1 1 d . . . . .
H51 H 0.598 0.1977 0.6361 0.081 Uiso 1 1 calc R U . . .
C52 C 0.6069(4) 0.2854(4) 0.6169(3) 0.0499(18) Uani 1 1 d . . . . .
O53 O 0.7194(4) 0.1631(4) 0.6426(5) 0.108(3) Uani 1 1 d . . . . .
C54 C 0.6758(7) 0.1174(5) 0.6619(8) 0.126(6) Uani 1 1 d . . . . .
H54A H 0.6997 0.0822 0.6714 0.189 Uiso 1 1 calc R U . . .
H54B H 0.6456 0.1081 0.633 0.189 Uiso 1 1 calc R U . . .
H54C H 0.6532 0.1315 0.6941 0.189 Uiso 1 1 calc R U . . .
N55 N 0.5264(3) 0.3600(3) 0.6038(3) 0.0497(16) Uani 1 1 d . . . . .
C56 C 0.4666(4) 0.3778(4) 0.6038(4) 0.064(2) Uani 1 1 d . . . . .
H56 H 0.4585 0.4168 0.5927 0.076 Uiso 1 1 calc R U . . .
C57 C 0.4143(4) 0.3430(5) 0.6190(5) 0.076(3) Uani 1 1 d . . . . .
H57 H 0.3729 0.3585 0.6202 0.091 Uiso 1 1 calc R U . . .
C58 C 0.4271(5) 0.2838(5) 0.6322(5) 0.077(3) Uani 1 1 d . . . . .
C59 C 0.4902(4) 0.2643(4) 0.6314(5) 0.069(3) Uani 1 1 d . . . . .
H59 H 0.4999 0.2249 0.6403 0.083 Uiso 1 1 calc R U . . .
C60 C 0.5381(4) 0.3030(3) 0.6175(4) 0.0507(18) Uani 1 1 d . . . . .
O61 O 0.3819(4) 0.2444(4) 0.6492(5) 0.115(4) Uani 1 1 d . . . . .
C62 C 0.3167(6) 0.2654(7) 0.6547(7) 0.118(5) Uani 1 1 d . . . . .
H62A H 0.2895 0.233 0.666 0.178 Uiso 1 1 calc R U . . .
H62B H 0.3022 0.2807 0.6195 0.178 Uiso 1 1 calc R U . . .
H62C H 0.315 0.2965 0.6821 0.178 Uiso 1 1 calc R U . . .
N63 N 0.4077(4) 0.3623(4) 0.4540(3) 0.062(2) Uani 1 1 d . . . . .
C64 C 0.4618(5) 0.3304(5) 0.4573(5) 0.073(3) Uani 1 1 d . . . . .
H64 H 0.4997 0.3481 0.4451 0.087 Uiso 1 1 calc R U . . .
C65 C 0.4650(6) 0.2735(5) 0.4773(6) 0.084(3) Uani 1 1 d . . . . .
H65 H 0.5043 0.2542 0.4797 0.101 Uiso 1 1 calc R U . . .
C66 C 0.4105(7) 0.2454(7) 0.4935(5) 0.092(4) Uani 1 1 d . . . . .
C67 C 0.3541(7) 0.2773(6) 0.4934(5) 0.091(4) Uani 1 1 d . . . . .
H67 H 0.3164 0.2597 0.5061 0.11 Uiso 1 1 calc R U . . .
C68 C 0.3533(5) 0.3356(5) 0.4744(4) 0.072(3) Uani 1 1 d . . . . .
O69 O 0.4150(5) 0.1882(4) 0.5113(5) 0.128(4) Uani 1 1 d . . . . .
C70 C 0.3591(9) 0.1580(8) 0.5284(9) 0.152(8) Uani 1 1 d . . . . .
H70A H 0.3697 0.1177 0.5381 0.228 Uiso 1 1 calc R U . . .
H70B H 0.3285 0.1579 0.4985 0.228 Uiso 1 1 calc R U . . .
H70C H 0.341 0.1779 0.5601 0.228 Uiso 1 1 calc R U . . .
N71 N 0.3044(4) 0.4268(5) 0.4502(4) 0.087(3) Uani 1 1 d . . . . .
C72 C 0.2547(7) 0.4652(9) 0.4490(7) 0.126(6) Uani 1 1 d . . . . .
H72 H 0.2604 0.5034 0.4346 0.151 Uiso 1 1 calc R U . . .
C73 C 0.1949(8) 0.4481(11) 0.4691(11) 0.183(11) Uani 1 1 d . . . . .
H73 H 0.1601 0.474 0.4682 0.22 Uiso 1 1 calc R U . . .
C74 C 0.1895(10) 0.3944(16) 0.4892(14) 0.251(18) Uani 1 1 d D . . . .
C75 C 0.2390(7) 0.3554(11) 0.4947(9) 0.167(10) Uani 1 1 d . . . . .
H75 H 0.2338 0.3183 0.5115 0.201 Uiso 1 1 calc R U . . .
C76 C 0.2965(6) 0.3736(7) 0.4744(6) 0.095(4) Uani 1 1 d . . . . .
O77 O 0.1325(14) 0.3623(12) 0.5052(11) 0.288(12) Uiso 1 1 d D . . . .
N79 N 0.3663(3) 0.4063(3) 0.3384(3) 0.0597(17) Uani 1 1 d . . . . .
C80 C 0.3710(5) 0.3484(5) 0.3243(4) 0.070(3) Uani 1 1 d . . . . .
H80 H 0.3909 0.3226 0.3492 0.084 Uiso 1 1 calc R U . . .
C81 C 0.3484(6) 0.3255(5) 0.2759(5) 0.082(3) Uani 1 1 d . . . . .
H81 H 0.3506 0.2847 0.2693 0.098 Uiso 1 1 calc R U . . .
C82 C 0.3228(6) 0.3620(6) 0.2377(5) 0.089(4) Uani 1 1 d . . . . .
C83 C 0.3166(5) 0.4243(6) 0.2499(5) 0.083(3) Uani 1 1 d . . . . .
H83 H 0.2971 0.4507 0.2254 0.1 Uiso 1 1 calc R U . . .
C84 C 0.3421(4) 0.4432(5) 0.3016(4) 0.072(3) Uani 1 1 d . . . . .
O85 O 0.2984(5) 0.3379(4) 0.1913(4) 0.107(3) Uani 1 1 d . . . . .
C86 C 0.2650(9) 0.3756(9) 0.1510(7) 0.143(7) Uani 1 1 d . . . . .
H86A H 0.2508 0.3517 0.1203 0.215 Uiso 1 1 calc R U . . .
H86B H 0.2937 0.406 0.1378 0.215 Uiso 1 1 calc R U . . .
H86C H 0.2286 0.394 0.1685 0.215 Uiso 1 1 calc R U . . .
N87 N 0.3660(4) 0.5185(4) 0.3684(4) 0.070(2) Uani 1 1 d . . . . .
C88 C 0.3679(6) 0.5758(5) 0.3858(5) 0.087(3) Uani 1 1 d . . . . .
H88 H 0.3839 0.5837 0.4211 0.105 Uiso 1 1 calc R U . . .
C89 C 0.3469(9) 0.6240(6) 0.3533(6) 0.120(6) Uani 1 1 d . . . . .
H89 H 0.35 0.663 0.3662 0.144 Uiso 1 1 calc R U . . .
C90 C 0.3222(7) 0.6121(6) 0.3033(6) 0.107(5) Uani 1 1 d . . . . .
C91 C 0.3210(7) 0.5547(6) 0.2831(5) 0.099(4) Uani 1 1 d . . . . .
H91 H 0.3062 0.5469 0.2473 0.118 Uiso 1 1 calc R U . . .
C92 C 0.3425(5) 0.5081(5) 0.3173(4) 0.071(3) Uani 1 1 d . . . . .
O93 O 0.3022(6) 0.6539(5) 0.2658(5) 0.142(5) Uani 1 1 d . . . . .
C94 C 0.3053(11) 0.7175(8) 0.2848(9) 0.175(10) Uani 1 1 d . . . . .
H94A H 0.2877 0.743 0.2566 0.263 Uiso 1 1 calc R U . . .
H94B H 0.3492 0.7283 0.2915 0.263 Uiso 1 1 calc R U . . .
H94C H 0.2811 0.722 0.3185 0.263 Uiso 1 1 calc R U . . .
N95 N 0.5379(3) 0.6437(3) 0.3451(3) 0.0481(15) Uani 1 1 d . . . . .
C96 C 0.5195(4) 0.5928(4) 0.3214(4) 0.057(2) Uani 1 1 d . . . . .
H96 H 0.5286 0.5573 0.3397 0.068 Uiso 1 1 calc R U . . .
C97 C 0.4872(5) 0.5898(4) 0.2707(4) 0.076(3) Uani 1 1 d . . . . .
H97 H 0.4746 0.5534 0.2557 0.091 Uiso 1 1 calc R U . . .
C98 C 0.4747(6) 0.6427(5) 0.2436(5) 0.083(3) Uani 1 1 d . . . . .
C99 C 0.4893(6) 0.6960(4) 0.2687(4) 0.075(3) Uani 1 1 d . . . . .
H99 H 0.4776 0.732 0.2524 0.09 Uiso 1 1 calc R U . . .
C100 C 0.5220(4) 0.6950(3) 0.3191(4) 0.0503(19) Uani 1 1 d . . . . .
O101 O 0.4450(6) 0.6365(4) 0.1935(4) 0.133(4) Uani 1 1 d . . . . .
C102 C 0.4299(11) 0.6925(7) 0.1618(7) 0.153(8) Uani 1 1 d . . . . .
H10A H 0.4085 0.6825 0.1278 0.229 Uiso 1 1 calc R U . . .
H10B H 0.469 0.7133 0.1536 0.229 Uiso 1 1 calc R U . . .
H10C H 0.4026 0.7176 0.184 0.229 Uiso 1 1 calc R U . . .
N103 N 0.5759(3) 0.7400(3) 0.3956(3) 0.0507(16) Uani 1 1 d . . . . .
C104 C 0.5942(5) 0.7875(4) 0.4265(5) 0.071(3) Uani 1 1 d . . . . .
H104 H 0.6162 0.7812 0.4596 0.086 Uiso 1 1 calc R U . . .
C105 C 0.5812(7) 0.8444(4) 0.4101(6) 0.092(4) Uani 1 1 d . . . . .
H105 H 0.5938 0.8764 0.4321 0.111 Uiso 1 1 calc R U . . .
C106 C 0.5482(6) 0.8547(4) 0.3593(6) 0.086(3) Uani 1 1 d . . . . .
C107 C 0.5285(5) 0.8065(4) 0.3283(4) 0.065(2) Uani 1 1 d . . . . .
H107 H 0.5062 0.8118 0.2951 0.078 Uiso 1 1 calc R U . . .
C108 C 0.5426(4) 0.7497(3) 0.3479(4) 0.0520(19) Uani 1 1 d . . . . .
O109 O 0.5407(5) 0.9126(3) 0.3454(4) 0.117(3) Uani 1 1 d . . . . .
C110 C 0.5103(8) 0.9251(6) 0.2930(7) 0.131(6) Uani 1 1 d . . . . .
H11A H 0.5084 0.9674 0.2874 0.196 Uiso 1 1 calc R U . . .
H11B H 0.4676 0.909 0.2931 0.196 Uiso 1 1 calc R U . . .
H11C H 0.5346 0.9072 0.2635 0.196 Uiso 1 1 calc R U . . .
N111 N 0.6810(3) 0.6643(3) 0.3557(3) 0.0447(14) Uani 1 1 d . . . . .
C112 C 0.6803(5) 0.6575(4) 0.3011(3) 0.057(2) Uani 1 1 d . . . . .
H112 H 0.6437 0.641 0.2851 0.069 Uiso 1 1 calc R U . . .
C113 C 0.7299(5) 0.6733(4) 0.2659(4) 0.063(2) Uani 1 1 d . . . . .
H113 H 0.728 0.666 0.2278 0.076 Uiso 1 1 calc R U . . .
C114 C 0.7821(5) 0.7002(4) 0.2902(4) 0.060(2) Uani 1 1 d . . . . .
C115 C 0.7849(5) 0.7067(4) 0.3468(4) 0.060(2) Uani 1 1 d . . . . .
H115 H 0.8209 0.7234 0.3635 0.072 Uiso 1 1 calc R U . . .
C116 C 0.7335(4) 0.6878(3) 0.3788(3) 0.0459(16) Uani 1 1 d . . . . .
O117 O 0.8288(4) 0.7175(4) 0.2540(3) 0.089(2) Uani 1 1 d . . . . .
C118 C 0.8874(7) 0.7442(7) 0.2755(5) 0.118(6) Uani 1 1 d . . . . .
H11D H 0.9151 0.7543 0.245 0.177 Uiso 1 1 calc R U . . .
H11E H 0.9087 0.7163 0.2995 0.177 Uiso 1 1 calc R U . . .
H11F H 0.877 0.7796 0.296 0.177 Uiso 1 1 calc R U . . .
N119 N 0.6763(3) 0.6744(3) 0.4645(3) 0.0472(15) Uani 1 1 d . . . . .
C120 C 0.6727(4) 0.6760(4) 0.5197(4) 0.058(2) Uani 1 1 d . . . . .
H120 H 0.634 0.6649 0.5359 0.07 Uiso 1 1 calc R U . . .
C121 C 0.7210(5) 0.6926(4) 0.5541(4) 0.063(2) Uani 1 1 d . . . . .
H121 H 0.7157 0.6919 0.5925 0.076 Uiso 1 1 calc R U . . .
C122 C 0.7787(4) 0.7108(4) 0.5303(4) 0.058(2) Uani 1 1 d . . . . .
C123 C 0.7851(4) 0.7096(4) 0.4724(3) 0.0521(19) Uani 1 1 d . . . . .
H123 H 0.8234 0.7204 0.4554 0.063 Uiso 1 1 calc R U . . .
C124 C 0.7321(4) 0.6917(3) 0.4408(3) 0.0472(18) Uani 1 1 d . . . . .
O125 O 0.8259(4) 0.7278(4) 0.5661(3) 0.083(2) Uani 1 1 d . . . . .
C126 C 0.8900(6) 0.7358(7) 0.5457(5) 0.100(4) Uani 1 1 d . . . . .
H12A H 0.9173 0.7483 0.5757 0.149 Uiso 1 1 calc R U . . .
H12B H 0.8901 0.7657 0.5171 0.149 Uiso 1 1 calc R U . . .
H12C H 0.9055 0.6988 0.5307 0.149 Uiso 1 1 calc R U . . .
O1 O 0.8182(5) 0.3080(5) 0.1988(5) 0.142(5) Uani 1 1 d . . . . .
H1A H 0.7999 0.3278 0.2245 0.213 Uiso 1 1 d R U . . .
H1B H 0.8488 0.3211 0.1788 0.213 Uiso 1 1 d R U . . .
C78 C 0.0770(16) 0.399(2) 0.494(2) 0.38(3) Uiso 1 1 d D . . . .
H78A H 0.0387 0.3765 0.5 0.569 Uiso 1 1 calc R U . . .
H78B H 0.0783 0.4121 0.4556 0.569 Uiso 1 1 calc R U . . .
H78C H 0.0774 0.4333 0.5177 0.569 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
W1 C14 2.142(9) . ?
W1 C17 2.151(9) . ?
W1 C12 2.154(8) . ?
W1 C16 2.155(8) . ?
W1 C18 2.166(8) . ?
W1 C15 2.171(8) . ?
W1 C11 2.172(7) . ?
W1 C13 2.182(7) . ?
W2 C26 2.136(11) . ?
W2 C27 2.139(10) . ?
W2 C25 2.146(9) . ?
W2 C28 2.151(9) . ?
W2 C24 2.152(10) . ?
W2 C21 2.153(9) . ?
W2 C22 2.159(9) . ?
W2 C23 2.173(8) . ?
Ni1 N21 2.041(7) . ?
Ni1 N31 2.078(7) . ?
Ni1 N55 2.078(7) . ?
Ni1 N11 2.087(6) . ?
Ni1 N47 2.089(6) . ?
Ni1 N39 2.106(7) . ?
Ni2 N22 2.048(8) . ?
Ni2 N87 2.064(9) . ?
Ni2 N79 2.079(7) . ?
Ni2 N12 2.084(7) . ?
Ni2 N63 2.107(8) . ?
Ni2 N71 2.116(10) . ?
Ni3 N23 2.058(7) . ?
Ni3 N119 2.068(7) . ?
Ni3 N95 2.082(7) . ?
Ni3 N13 2.085(6) . ?
Ni3 N111 2.089(7) . ?
Ni3 N103 2.097(6) . ?
C11 N11 1.140(9) . ?
C12 N12 1.141(10) . ?
C13 N13 1.148(9) . ?
C14 N14 1.138(12) . ?
C15 N15 1.136(10) . ?
C16 N16 1.153(12) . ?
C17 N17 1.123(13) . ?
C18 N18 1.126(11) . ?
C21 N21 1.119(10) . ?
C22 N22 1.148(11) . ?
C23 N23 1.151(10) . ?
C24 N24 1.156(12) . ?
C25 N25 1.136(13) . ?
C26 N26 1.107(13) . ?
C27 N27 1.144(13) . ?
C28 N28 1.135(11) . ?
N31 C36 1.329(10) . ?
N31 C32 1.344(12) . ?
C32 C33 1.377(14) . ?
C32 H32 0.93 . ?
C33 C34 1.367(14) . ?
C33 H33 0.93 . ?
C34 O37 1.345(11) . ?
C34 C35 1.374(13) . ?
C35 C36 1.404(12) . ?
C35 H35 0.93 . ?
C36 C44 1.482(12) . ?
O37 C38 1.455(13) . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
N39 C40 1.340(12) . ?
N39 C44 1.351(11) . ?
C40 C41 1.363(14) . ?
C40 H40 0.93 . ?
C41 C42 1.433(17) . ?
C41 H41 0.93 . ?
C42 O45 1.349(13) . ?
C42 C43 1.379(15) . ?
C43 C44 1.374(12) . ?
C43 H43 0.93 . ?
O45 C46 1.402(16) . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
N47 C48 1.318(11) . ?
N47 C52 1.351(10) . ?
C48 C49 1.369(14) . ?
C48 H48 0.93 . ?
C49 C50 1.411(15) . ?
C49 H49 0.93 . ?
C50 C51 1.356(14) . ?
C50 O53 1.383(12) . ?
C51 C52 1.387(12) . ?
C51 H51 0.93 . ?
C52 C60 1.489(11) . ?
O53 C54 1.446(16) . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
N55 C56 1.309(11) . ?
N55 C60 1.341(10) . ?
C56 C57 1.390(13) . ?
C56 H56 0.93 . ?
C57 C58 1.392(14) . ?
C57 H57 0.93 . ?
C58 O61 1.355(11) . ?
C58 C59 1.387(14) . ?
C59 C60 1.364(11) . ?
C59 H59 0.93 . ?
O61 C62 1.444(15) . ?
C62 H62A 0.96 . ?
C62 H62B 0.96 . ?
C62 H62C 0.96 . ?
N63 C64 1.340(13) . ?
N63 C68 1.373(12) . ?
C64 C65 1.364(15) . ?
C64 H64 0.93 . ?
C65 C66 1.357(16) . ?
C65 H65 0.93 . ?
C66 O69 1.354(16) . ?
C66 C67 1.377(19) . ?
C67 C68 1.385(16) . ?
C67 H67 0.93 . ?
C68 C76 1.459(17) . ?
O69 C70 1.409(17) . ?
C70 H70A 0.96 . ?
C70 H70B 0.96 . ?
C70 H70C 0.96 . ?
N71 C76 1.338(16) . ?
N71 C72 1.347(17) . ?
C72 C73 1.39(2) . ?
C72 H72 0.93 . ?
C73 C74 1.30(3) . ?
C73 H73 0.93 . ?
C74 C75 1.36(3) . ?
C74 O77 1.44(2) . ?
C75 C76 1.36(2) . ?
C75 H75 0.93 . ?
O77 C78 1.45(2) . ?
N79 C84 1.312(13) . ?
N79 C80 1.346(12) . ?
C80 C81 1.356(14) . ?
C80 H80 0.93 . ?
C81 C82 1.342(18) . ?
C81 H81 0.93 . ?
C82 O85 1.340(12) . ?
C82 C83 1.432(17) . ?
C83 C84 1.417(14) . ?
C83 H83 0.93 . ?
C84 C92 1.503(15) . ?
O85 C86 1.462(18) . ?
C86 H86A 0.96 . ?
C86 H86B 0.96 . ?
C86 H86C 0.96 . ?
N87 C92 1.344(12) . ?
N87 C88 1.350(13) . ?
C88 C89 1.403(17) . ?
C88 H88 0.93 . ?
C89 C90 1.334(18) . ?
C89 H89 0.93 . ?
C90 O93 1.367(16) . ?
C90 C91 1.376(17) . ?
C91 C92 1.403(17) . ?
C91 H91 0.93 . ?
O93 C94 1.50(2) . ?
C94 H94A 0.96 . ?
C94 H94B 0.96 . ?
C94 H94C 0.96 . ?
N95 C96 1.334(11) . ?
N95 C100 1.350(10) . ?
C96 C97 1.392(13) . ?
C96 H96 0.93 . ?
C97 C98 1.378(14) . ?
C97 H97 0.93 . ?
C98 O101 1.361(13) . ?
C98 C99 1.375(14) . ?
C99 C100 1.389(13) . ?
C99 H99 0.93 . ?
C100 C108 1.473(12) . ?
O101 C102 1.502(15) . ?
C102 H10A 0.96 . ?
C102 H10B 0.96 . ?
C102 H10C 0.96 . ?
N103 C104 1.354(11) . ?
N103 C108 1.357(10) . ?
C104 C105 1.362(13) . ?
C104 H104 0.93 . ?
C105 C106 1.422(17) . ?
C105 H105 0.93 . ?
C106 O109 1.348(11) . ?
C106 C107 1.375(15) . ?
C107 C108 1.390(11) . ?
C107 H107 0.93 . ?
O109 C110 1.438(17) . ?
C110 H11A 0.96 . ?
C110 H11B 0.96 . ?
C110 H11C 0.96 . ?
N111 C112 1.323(10) . ?
N111 C116 1.335(10) . ?
C112 C113 1.381(13) . ?
C112 H112 0.93 . ?
C113 C114 1.376(13) . ?
C113 H113 0.93 . ?
C114 O117 1.361(11) . ?
C114 C115 1.370(12) . ?
C115 C116 1.386(11) . ?
C115 H115 0.93 . ?
C116 C124 1.493(11) . ?
O117 C118 1.455(14) . ?
C118 H11D 0.96 . ?
C118 H11E 0.96 . ?
C118 H11F 0.96 . ?
N119 C120 1.328(11) . ?
N119 C124 1.353(10) . ?
C120 C121 1.355(13) . ?
C120 H120 0.93 . ?
C121 C122 1.393(13) . ?
C121 H121 0.93 . ?
C122 O125 1.360(10) . ?
C122 C123 1.397(12) . ?
C123 C124 1.399(11) . ?
C123 H123 0.93 . ?
O125 C126 1.435(14) . ?
C126 H12A 0.96 . ?
C126 H12B 0.96 . ?
C126 H12C 0.96 . ?
O1 H1A 0.8512 . ?
O1 H1B 0.8507 . ?
C78 H78A 0.96 . ?
C78 H78B 0.96 . ?
C78 H78C 0.96 . ?

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
C14 W1 C17 144.4(4) . . ?
C14 W1 C12 143.1(3) . . ?
C17 W1 C12 72.1(3) . . ?
C14 W1 C16 81.3(4) . . ?
C17 W1 C16 75.7(4) . . ?
C12 W1 C16 113.7(4) . . ?
C14 W1 C18 73.9(4) . . ?
C17 W1 C18 74.2(4) . . ?
C12 W1 C18 141.0(3) . . ?
C16 W1 C18 75.6(3) . . ?
C14 W1 C15 106.8(3) . . ?
C17 W1 C15 78.3(4) . . ?
C12 W1 C15 81.6(3) . . ?
C16 W1 C15 143.3(3) . . ?
C18 W1 C15 72.8(3) . . ?
C14 W1 C11 78.3(3) . . ?
C17 W1 C11 118.4(4) . . ?
C12 W1 C11 75.3(3) . . ?
C16 W1 C11 71.8(3) . . ?
C18 W1 C11 139.7(3) . . ?
C15 W1 C11 144.4(3) . . ?
C14 W1 C13 74.1(3) . . ?
C17 W1 C13 138.3(3) . . ?
C12 W1 C13 74.4(3) . . ?
C16 W1 C13 142.1(4) . . ?
C18 W1 C13 122.6(3) . . ?
C15 W1 C13 72.7(3) . . ?
C11 W1 C13 75.2(3) . . ?
C26 W2 C27 78.3(5) . . ?
C26 W2 C25 69.2(4) . . ?
C27 W2 C25 103.2(4) . . ?
C26 W2 C28 127.6(4) . . ?
C27 W2 C28 70.8(4) . . ?
C25 W2 C28 77.8(4) . . ?
C26 W2 C24 130.6(4) . . ?
C27 W2 C24 142.6(4) . . ?
C25 W2 C24 73.7(4) . . ?
C28 W2 C24 72.1(3) . . ?
C26 W2 C21 81.2(4) . . ?
C27 W2 C21 146.3(3) . . ?
C25 W2 C21 94.1(4) . . ?
C28 W2 C21 142.0(3) . . ?
C24 W2 C21 70.0(3) . . ?
C26 W2 C22 70.1(4) . . ?
C27 W2 C22 75.3(3) . . ?
C25 W2 C22 138.6(4) . . ?
C28 W2 C22 135.6(3) . . ?
C24 W2 C22 131.9(3) . . ?
C21 W2 C22 72.7(3) . . ?
C26 W2 C23 143.1(3) . . ?
C27 W2 C23 92.1(4) . . ?
C25 W2 C23 147.2(4) . . ?
C28 W2 C23 80.3(3) . . ?
C24 W2 C23 76.6(4) . . ?
C21 W2 C23 88.4(3) . . ?
C22 W2 C23 73.1(3) . . ?
N21 Ni1 N31 90.5(3) . . ?
N21 Ni1 N55 92.2(3) . . ?
N31 Ni1 N55 172.2(3) . . ?
N21 Ni1 N11 90.7(3) . . ?
N31 Ni1 N11 92.5(3) . . ?
N55 Ni1 N11 94.8(3) . . ?
N21 Ni1 N47 169.9(3) . . ?
N31 Ni1 N47 98.8(3) . . ?
N55 Ni1 N47 78.2(3) . . ?
N11 Ni1 N47 92.9(3) . . ?
N21 Ni1 N39 89.2(3) . . ?
N31 Ni1 N39 77.8(3) . . ?
N55 Ni1 N39 94.9(3) . . ?
N11 Ni1 N39 170.3(3) . . ?
N47 Ni1 N39 88.9(3) . . ?
N22 Ni2 N87 91.6(3) . . ?
N22 Ni2 N79 169.6(3) . . ?
N87 Ni2 N79 78.4(3) . . ?
N22 Ni2 N12 89.7(3) . . ?
N87 Ni2 N12 95.0(3) . . ?
N79 Ni2 N12 88.4(3) . . ?
N22 Ni2 N63 96.0(3) . . ?
N87 Ni2 N63 169.5(3) . . ?
N79 Ni2 N63 94.3(3) . . ?
N12 Ni2 N63 92.3(3) . . ?
N22 Ni2 N71 92.0(4) . . ?
N87 Ni2 N71 96.6(4) . . ?
N79 Ni2 N71 92.0(3) . . ?
N12 Ni2 N71 168.2(4) . . ?
N63 Ni2 N71 75.8(4) . . ?
N23 Ni3 N119 94.9(3) . . ?
N23 Ni3 N95 93.7(3) . . ?
N119 Ni3 N95 167.8(3) . . ?
N23 Ni3 N13 90.8(3) . . ?
N119 Ni3 N13 93.5(2) . . ?
N95 Ni3 N13 95.0(2) . . ?
N23 Ni3 N111 173.2(3) . . ?
N119 Ni3 N111 78.4(3) . . ?
N95 Ni3 N111 93.1(3) . . ?
N13 Ni3 N111 88.8(2) . . ?
N23 Ni3 N103 92.4(3) . . ?
N119 Ni3 N103 94.1(3) . . ?
N95 Ni3 N103 76.9(3) . . ?
N13 Ni3 N103 171.5(3) . . ?
N111 Ni3 N103 88.9(3) . . ?
N11 C11 W1 178.4(7) . . ?
C11 N11 Ni1 168.0(6) . . ?
N12 C12 W1 176.9(7) . . ?
C12 N12 Ni2 162.5(7) . . ?
N13 C13 W1 173.5(6) . . ?
C13 N13 Ni3 165.7(6) . . ?
N14 C14 W1 178.7(9) . . ?
N15 C15 W1 178.2(9) . . ?
N16 C16 W1 179.5(12) . . ?
N17 C17 W1 177.8(11) . . ?
N18 C18 W1 178.7(10) . . ?
N21 C21 W2 175.0(7) . . ?
C21 N21 Ni1 172.8(7) . . ?
N22 C22 W2 177.3(8) . . ?
C22 N22 Ni2 170.7(8) . . ?
N23 C23 W2 174.4(7) . . ?
C23 N23 Ni3 170.4(7) . . ?
N24 C24 W2 177.6(9) . . ?
N25 C25 W2 176.4(13) . . ?
N26 C26 W2 176.5(12) . . ?
N27 C27 W2 177.1(10) . . ?
N28 C28 W2 178.8(9) . . ?
C36 N31 C32 117.1(7) . . ?
C36 N31 Ni1 116.2(6) . . ?
C32 N31 Ni1 125.7(6) . . ?
N31 C32 C33 122.3(9) . . ?
N31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C34 C33 C32 120.4(10) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
O37 C34 C33 116.1(8) . . ?
O37 C34 C35 125.5(8) . . ?
C33 C34 C35 118.4(8) . . ?
C34 C35 C36 118.1(8) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
N31 C36 C35 123.5(8) . . ?
N31 C36 C44 115.2(7) . . ?
C35 C36 C44 121.2(8) . . ?
C34 O37 C38 117.1(8) . . ?
O37 C38 H38A 109.5 . . ?
O37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 N39 C44 117.4(8) . . ?
C40 N39 Ni1 127.7(7) . . ?
C44 N39 Ni1 114.9(5) . . ?
N39 C40 C41 125.4(10) . . ?
N39 C40 H40 117.3 . . ?
C41 C40 H40 117.3 . . ?
C40 C41 C42 115.9(10) . . ?
C40 C41 H41 122 . . ?
C42 C41 H41 122 . . ?
O45 C42 C43 115.2(12) . . ?
O45 C42 C41 125.5(11) . . ?
C43 C42 C41 119.2(9) . . ?
C44 C43 C42 119.4(10) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
N39 C44 C43 122.2(8) . . ?
N39 C44 C36 114.6(7) . . ?
C43 C44 C36 123.2(8) . . ?
C42 O45 C46 117.3(13) . . ?
O45 C46 H46A 109.5 . . ?
O45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 N47 C52 118.2(7) . . ?
C48 N47 Ni1 126.2(6) . . ?
C52 N47 Ni1 115.3(5) . . ?
N47 C48 C49 123.9(9) . . ?
N47 C48 H48 118.1 . . ?
C49 C48 H48 118.1 . . ?
C48 C49 C50 117.0(9) . . ?
C48 C49 H49 121.5 . . ?
C50 C49 H49 121.5 . . ?
C51 C50 O53 125.1(11) . . ?
C51 C50 C49 120.3(9) . . ?
O53 C50 C49 114.6(9) . . ?
C50 C51 C52 118.1(9) . . ?
C50 C51 H51 121 . . ?
C52 C51 H51 121 . . ?
N47 C52 C51 122.4(8) . . ?
N47 C52 C60 114.8(7) . . ?
C51 C52 C60 122.7(8) . . ?
C50 O53 C54 115.5(9) . . ?
O53 C54 H54A 109.5 . . ?
O53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 N55 C60 117.6(7) . . ?
C56 N55 Ni1 126.0(6) . . ?
C60 N55 Ni1 115.8(5) . . ?
N55 C56 C57 125.2(9) . . ?
N55 C56 H56 117.4 . . ?
C57 C56 H56 117.4 . . ?
C56 C57 C58 116.4(9) . . ?
C56 C57 H57 121.8 . . ?
C58 C57 H57 121.8 . . ?
O61 C58 C59 117.3(9) . . ?
O61 C58 C57 123.9(10) . . ?
C59 C58 C57 118.7(8) . . ?
C60 C59 C58 119.7(8) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
N55 C60 C59 122.3(8) . . ?
N55 C60 C52 115.1(7) . . ?
C59 C60 C52 122.6(7) . . ?
C58 O61 C62 118.0(10) . . ?
O61 C62 H62A 109.5 . . ?
O61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 N63 C68 116.1(9) . . ?
C64 N63 Ni2 127.3(7) . . ?
C68 N63 Ni2 116.2(7) . . ?
N63 C64 C65 124.2(10) . . ?
N63 C64 H64 117.9 . . ?
C65 C64 H64 117.9 . . ?
C66 C65 C64 119.8(12) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
O69 C66 C65 118.3(13) . . ?
O69 C66 C67 123.5(12) . . ?
C65 C66 C67 118.2(12) . . ?
C66 C67 C68 120.1(11) . . ?
C66 C67 H67 120 . . ?
C68 C67 H67 120 . . ?
N63 C68 C67 121.4(11) . . ?
N63 C68 C76 114.5(10) . . ?
C67 C68 C76 124.1(11) . . ?
C66 O69 C70 119.3(13) . . ?
O69 C70 H70A 109.5 . . ?
O69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 N71 C72 119.1(12) . . ?
C76 N71 Ni2 117.4(8) . . ?
C72 N71 Ni2 123.5(11) . . ?
N71 C72 C73 120.3(18) . . ?
N71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 117.6(18) . . ?
C74 C73 H73 121.2 . . ?
C72 C73 H73 121.2 . . ?
C73 C74 C75 124.4(19) . . ?
C73 C74 O77 129(2) . . ?
C75 C74 O77 106(2) . . ?
C76 C75 C74 116.2(19) . . ?
C76 C75 H75 121.9 . . ?
C74 C75 H75 121.9 . . ?
N71 C76 C75 122.3(14) . . ?
N71 C76 C68 114.9(11) . . ?
C75 C76 C68 122.7(14) . . ?
C74 O77 C78 109(2) . . ?
C84 N79 C80 117.8(8) . . ?
C84 N79 Ni2 115.5(6) . . ?
C80 N79 Ni2 126.7(7) . . ?
N79 C80 C81 123.9(11) . . ?
N79 C80 H80 118.1 . . ?
C81 C80 H80 118.1 . . ?
C82 C81 C80 119.6(11) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
O85 C82 C81 118.4(12) . . ?
O85 C82 C83 122.0(13) . . ?
C81 C82 C83 119.4(10) . . ?
C84 C83 C82 116.0(11) . . ?
C84 C83 H83 122 . . ?
C82 C83 H83 122 . . ?
N79 C84 C83 123.2(10) . . ?
N79 C84 C92 116.1(8) . . ?
C83 C84 C92 120.7(11) . . ?
C82 O85 C86 119.9(12) . . ?
O85 C86 H86A 109.5 . . ?
O85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C92 N87 C88 117.3(9) . . ?
C92 N87 Ni2 116.3(7) . . ?
C88 N87 Ni2 126.3(7) . . ?
N87 C88 C89 123.4(10) . . ?
N87 C88 H88 118.3 . . ?
C89 C88 H88 118.3 . . ?
C90 C89 C88 117.9(12) . . ?
C90 C89 H89 121.1 . . ?
C88 C89 H89 121.1 . . ?
C89 C90 O93 125.1(13) . . ?
C89 C90 C91 120.8(12) . . ?
O93 C90 C91 113.8(12) . . ?
C90 C91 C92 118.9(11) . . ?
C90 C91 H91 120.5 . . ?
C92 C91 H91 120.5 . . ?
N87 C92 C91 121.5(10) . . ?
N87 C92 C84 113.5(9) . . ?
C91 C92 C84 125.0(10) . . ?
C90 O93 C94 116.0(12) . . ?
O93 C94 H94A 109.5 . . ?
O93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 N95 C100 117.4(7) . . ?
C96 N95 Ni3 125.5(5) . . ?
C100 N95 Ni3 116.0(5) . . ?
N95 C96 C97 123.7(8) . . ?
N95 C96 H96 118.2 . . ?
C97 C96 H96 118.2 . . ?
C98 C97 C96 117.6(9) . . ?
C98 C97 H97 121.2 . . ?
C96 C97 H97 121.2 . . ?
O101 C98 C99 125.3(10) . . ?
O101 C98 C97 114.7(9) . . ?
C99 C98 C97 120.0(9) . . ?
C98 C99 C100 118.5(8) . . ?
C98 C99 H99 120.8 . . ?
C100 C99 H99 120.8 . . ?
N95 C100 C99 122.6(8) . . ?
N95 C100 C108 114.8(7) . . ?
C99 C100 C108 122.6(7) . . ?
C98 O101 C102 117.3(10) . . ?
O101 C102 H10A 109.5 . . ?
O101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
O101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C104 N103 C108 118.7(7) . . ?
C104 N103 Ni3 125.3(6) . . ?
C108 N103 Ni3 115.6(5) . . ?
N103 C104 C105 121.5(11) . . ?
N103 C104 H104 119.3 . . ?
C105 C104 H104 119.3 . . ?
C104 C105 C106 119.9(10) . . ?
C104 C105 H105 120.1 . . ?
C106 C105 H105 120.1 . . ?
O109 C106 C107 126.1(12) . . ?
O109 C106 C105 115.1(10) . . ?
C107 C106 C105 118.8(8) . . ?
C106 C107 C108 118.3(9) . . ?
C106 C107 H107 120.8 . . ?
C108 C107 H107 120.8 . . ?
N103 C108 C107 122.8(8) . . ?
N103 C108 C100 114.4(6) . . ?
C107 C108 C100 122.8(8) . . ?
C106 O109 C110 117.0(11) . . ?
O109 C110 H11A 109.5 . . ?
O109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
O109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 N111 C116 117.8(7) . . ?
C112 N111 Ni3 126.5(6) . . ?
C116 N111 Ni3 115.3(5) . . ?
N111 C112 C113 124.8(9) . . ?
N111 C112 H112 117.6 . . ?
C113 C112 H112 117.6 . . ?
C114 C113 C112 116.5(8) . . ?
C114 C113 H113 121.8 . . ?
C112 C113 H113 121.8 . . ?
O117 C114 C115 125.1(9) . . ?
O117 C114 C113 114.9(8) . . ?
C115 C114 C113 120.0(9) . . ?
C114 C115 C116 119.1(9) . . ?
C114 C115 H115 120.4 . . ?
C116 C115 H115 120.4 . . ?
N111 C116 C115 121.6(8) . . ?
N111 C116 C124 115.0(7) . . ?
C115 C116 C124 123.4(7) . . ?
C114 O117 C118 119.4(8) . . ?
O117 C118 H11D 109.5 . . ?
O117 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
O117 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C120 N119 C124 117.5(7) . . ?
C120 N119 Ni3 126.8(6) . . ?
C124 N119 Ni3 115.6(5) . . ?
N119 C120 C121 125.1(9) . . ?
N119 C120 H120 117.5 . . ?
C121 C120 H120 117.5 . . ?
C120 C121 C122 118.1(8) . . ?
C120 C121 H121 121 . . ?
C122 C121 H121 121 . . ?
O125 C122 C121 116.5(8) . . ?
O125 C122 C123 124.5(8) . . ?
C121 C122 C123 119.0(8) . . ?
C122 C123 C124 118.2(8) . . ?
C122 C123 H123 120.9 . . ?
C124 C123 H123 120.9 . . ?
N119 C124 C123 122.1(7) . . ?
N119 C124 C116 114.8(7) . . ?
C123 C124 C116 123.0(7) . . ?
C122 O125 C126 119.5(8) . . ?
O125 C126 H12A 109.5 . . ?
O125 C126 H12B 109.5 . . ?
H12A C126 H12B 109.5 . . ?
O125 C126 H12C 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
H1A O1 H1B 124.4 . . ?
O77 C78 H78A 109.5 . . ?
O77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36 N31 C32 C33 0.4(17) . . . . ?
Ni1 N31 C32 C33 168.8(10) . . . . ?
N31 C32 C33 C34 -4(2) . . . . ?
C32 C33 C34 O37 -177.2(12) . . . . ?
C32 C33 C34 C35 4.2(19) . . . . ?
O37 C34 C35 C36 -179.6(9) . . . . ?
C33 C34 C35 C36 -1.2(16) . . . . ?
C32 N31 C36 C35 2.8(14) . . . . ?
Ni1 N31 C36 C35 -166.8(7) . . . . ?
C32 N31 C36 C44 -178.7(9) . . . . ?
Ni1 N31 C36 C44 11.7(10) . . . . ?
C34 C35 C36 N31 -2.4(15) . . . . ?
C34 C35 C36 C44 179.2(9) . . . . ?
C33 C34 O37 C38 175.8(11) . . . . ?
C35 C34 O37 C38 -5.8(16) . . . . ?
C44 N39 C40 C41 -6.3(17) . . . . ?
Ni1 N39 C40 C41 172.2(9) . . . . ?
N39 C40 C41 C42 1.0(19) . . . . ?
C40 C41 C42 O45 -177.4(12) . . . . ?
C40 C41 C42 C43 3.0(18) . . . . ?
O45 C42 C43 C44 178.8(11) . . . . ?
C41 C42 C43 C44 -1.5(17) . . . . ?
C40 N39 C44 C43 7.7(14) . . . . ?
Ni1 N39 C44 C43 -171.0(8) . . . . ?
C40 N39 C44 C36 -173.9(9) . . . . ?
Ni1 N39 C44 C36 7.4(9) . . . . ?
C42 C43 C44 N39 -4.0(16) . . . . ?
C42 C43 C44 C36 177.8(10) . . . . ?
N31 C36 C44 N39 -12.6(11) . . . . ?
C35 C36 C44 N39 165.9(8) . . . . ?
N31 C36 C44 C43 165.7(9) . . . . ?
C35 C36 C44 C43 -15.7(14) . . . . ?
C43 C42 O45 C46 173.7(13) . . . . ?
C41 C42 O45 C46 -6(2) . . . . ?
C52 N47 C48 C49 -0.8(14) . . . . ?
Ni1 N47 C48 C49 173.1(8) . . . . ?
N47 C48 C49 C50 -0.1(16) . . . . ?
C48 C49 C50 C51 1.6(18) . . . . ?
C48 C49 C50 O53 -178.0(11) . . . . ?
O53 C50 C51 C52 177.3(11) . . . . ?
C49 C50 C51 C52 -2.2(18) . . . . ?
C48 N47 C52 C51 0.1(13) . . . . ?
Ni1 N47 C52 C51 -174.4(7) . . . . ?
C48 N47 C52 C60 178.8(8) . . . . ?
Ni1 N47 C52 C60 4.3(9) . . . . ?
C50 C51 C52 N47 1.3(16) . . . . ?
C50 C51 C52 C60 -177.2(10) . . . . ?
C51 C50 O53 C54 -6(2) . . . . ?
C49 C50 O53 C54 173.6(13) . . . . ?
C60 N55 C56 C57 2.7(15) . . . . ?
Ni1 N55 C56 C57 -167.6(9) . . . . ?
N55 C56 C57 C58 -3.7(17) . . . . ?
C56 C57 C58 O61 178.2(12) . . . . ?
C56 C57 C58 C59 2.3(18) . . . . ?
O61 C58 C59 C60 -176.5(11) . . . . ?
C57 C58 C59 C60 -0.3(18) . . . . ?
C56 N55 C60 C59 -0.4(14) . . . . ?
Ni1 N55 C60 C59 170.9(8) . . . . ?
C56 N55 C60 C52 -180.0(8) . . . . ?
Ni1 N55 C60 C52 -8.6(10) . . . . ?
C58 C59 C60 N55 -0.8(16) . . . . ?
C58 C59 C60 C52 178.8(10) . . . . ?
N47 C52 C60 N55 2.9(11) . . . . ?
C51 C52 C60 N55 -178.5(9) . . . . ?
N47 C52 C60 C59 -176.7(9) . . . . ?
C51 C52 C60 C59 1.9(15) . . . . ?
C59 C58 O61 C62 175.0(13) . . . . ?
C57 C58 O61 C62 -1(2) . . . . ?
C68 N63 C64 C65 2.7(16) . . . . ?
Ni2 N63 C64 C65 -170.1(9) . . . . ?
N63 C64 C65 C66 2(2) . . . . ?
C64 C65 C66 O69 177.7(12) . . . . ?
C64 C65 C66 C67 -5(2) . . . . ?
O69 C66 C67 C68 -179.8(12) . . . . ?
C65 C66 C67 C68 3.2(19) . . . . ?
C64 N63 C68 C67 -4.7(14) . . . . ?
Ni2 N63 C68 C67 168.9(8) . . . . ?
C64 N63 C68 C76 175.2(10) . . . . ?
Ni2 N63 C68 C76 -11.2(12) . . . . ?
C66 C67 C68 N63 1.9(17) . . . . ?
C66 C67 C68 C76 -178.0(12) . . . . ?
C65 C66 O69 C70 -179.9(15) . . . . ?
C67 C66 O69 C70 3(2) . . . . ?
C76 N71 C72 C73 -4(3) . . . . ?
Ni2 N71 C72 C73 173.4(16) . . . . ?
N71 C72 C73 C74 1(4) . . . . ?
C72 C73 C74 C75 4(6) . . . . ?
C72 C73 C74 O77 -170(3) . . . . ?
C73 C74 C75 C76 -4(5) . . . . ?
O77 C74 C75 C76 171(2) . . . . ?
C72 N71 C76 C75 4(2) . . . . ?
Ni2 N71 C76 C75 -173.8(16) . . . . ?
C72 N71 C76 C68 -179.0(12) . . . . ?
Ni2 N71 C76 C68 3.2(16) . . . . ?
C74 C75 C76 N71 0(4) . . . . ?
C74 C75 C76 C68 -177(2) . . . . ?
N63 C68 C76 N71 5.2(17) . . . . ?
C67 C68 C76 N71 -174.9(11) . . . . ?
N63 C68 C76 C75 -177.8(17) . . . . ?
C67 C68 C76 C75 2(2) . . . . ?
C73 C74 O77 C78 2(6) . . . . ?
C75 C74 O77 C78 -173(3) . . . . ?
C84 N79 C80 C81 -4.5(15) . . . . ?
Ni2 N79 C80 C81 176.0(8) . . . . ?
N79 C80 C81 C82 3.9(18) . . . . ?
C80 C81 C82 O85 -177.3(11) . . . . ?
C80 C81 C82 C83 -3.4(19) . . . . ?
O85 C82 C83 C84 177.2(10) . . . . ?
C81 C82 C83 C84 3.5(17) . . . . ?
C80 N79 C84 C83 4.7(14) . . . . ?
Ni2 N79 C84 C83 -175.7(8) . . . . ?
C80 N79 C84 C92 -175.4(8) . . . . ?
Ni2 N79 C84 C92 4.1(11) . . . . ?
C82 C83 C84 N79 -4.3(16) . . . . ?
C82 C83 C84 C92 175.8(10) . . . . ?
C81 C82 O85 C86 174.6(13) . . . . ?
C83 C82 O85 C86 0.9(19) . . . . ?
C92 N87 C88 C89 -0.1(19) . . . . ?
Ni2 N87 C88 C89 -179.1(12) . . . . ?
N87 C88 C89 C90 2(3) . . . . ?
C88 C89 C90 O93 -177.1(16) . . . . ?
C88 C89 C90 C91 -4(3) . . . . ?
C89 C90 C91 C92 4(3) . . . . ?
O93 C90 C91 C92 178.0(13) . . . . ?
C88 N87 C92 C91 0.3(16) . . . . ?
Ni2 N87 C92 C91 179.4(9) . . . . ?
C88 N87 C92 C84 -179.9(9) . . . . ?
Ni2 N87 C92 C84 -0.7(11) . . . . ?
C90 C91 C92 N87 -2(2) . . . . ?
C90 C91 C92 C84 178.0(13) . . . . ?
N79 C84 C92 N87 -2.3(13) . . . . ?
C83 C84 C92 N87 177.6(9) . . . . ?
N79 C84 C92 C91 177.6(11) . . . . ?
C83 C84 C92 C91 -2.6(17) . . . . ?
C89 C90 O93 C94 -4(3) . . . . ?
C91 C90 O93 C94 -177.3(17) . . . . ?
C100 N95 C96 C97 2.7(14) . . . . ?
Ni3 N95 C96 C97 -164.8(8) . . . . ?
N95 C96 C97 C98 0.8(17) . . . . ?
C96 C97 C98 O101 177.9(12) . . . . ?
C96 C97 C98 C99 -5.1(19) . . . . ?
O101 C98 C99 C100 -177.6(13) . . . . ?
C97 C98 C99 C100 6(2) . . . . ?
C96 N95 C100 C99 -2.0(13) . . . . ?
Ni3 N95 C100 C99 166.7(8) . . . . ?
C96 N95 C100 C108 178.8(8) . . . . ?
Ni3 N95 C100 C108 -12.5(9) . . . . ?
C98 C99 C100 N95 -2.2(17) . . . . ?
C98 C99 C100 C108 176.9(11) . . . . ?
C99 C98 O101 C102 3(2) . . . . ?
C97 C98 O101 C102 179.9(14) . . . . ?
C108 N103 C104 C105 -1.5(15) . . . . ?
Ni3 N103 C104 C105 170.9(9) . . . . ?
N103 C104 C105 C106 -0.6(19) . . . . ?
C104 C105 C106 O109 -176.6(12) . . . . ?
C104 C105 C106 C107 1.8(19) . . . . ?
O109 C106 C107 C108 177.3(12) . . . . ?
C105 C106 C107 C108 -0.9(17) . . . . ?
C104 N103 C108 C107 2.4(13) . . . . ?
Ni3 N103 C108 C107 -170.6(7) . . . . ?
C104 N103 C108 C100 -176.8(8) . . . . ?
Ni3 N103 C108 C100 10.1(9) . . . . ?
C106 C107 C108 N103 -1.2(15) . . . . ?
C106 C107 C108 C100 177.9(10) . . . . ?
N95 C100 C108 N103 1.5(11) . . . . ?
C99 C100 C108 N103 -177.7(9) . . . . ?
N95 C100 C108 C107 -177.8(9) . . . . ?
C99 C100 C108 C107 3.0(15) . . . . ?
C107 C106 O109 C110 -1(2) . . . . ?
C105 C106 O109 C110 177.1(13) . . . . ?
C116 N111 C112 C113 -0.3(13) . . . . ?
Ni3 N111 C112 C113 171.8(7) . . . . ?
N111 C112 C113 C114 -3.0(15) . . . . ?
C112 C113 C114 O117 -177.2(9) . . . . ?
C112 C113 C114 C115 4.3(15) . . . . ?
O117 C114 C115 C116 179.1(9) . . . . ?
C113 C114 C115 C116 -2.5(15) . . . . ?
C112 N111 C116 C115 2.3(11) . . . . ?
Ni3 N111 C116 C115 -170.7(6) . . . . ?
C112 N111 C116 C124 -177.5(7) . . . . ?
Ni3 N111 C116 C124 9.6(8) . . . . ?
C114 C115 C116 N111 -0.9(13) . . . . ?
C114 C115 C116 C124 178.8(8) . . . . ?
C115 C114 O117 C118 1.0(17) . . . . ?
C113 C114 O117 C118 -177.4(11) . . . . ?
C124 N119 C120 C121 -1.3(13) . . . . ?
Ni3 N119 C120 C121 -178.4(7) . . . . ?
N119 C120 C121 C122 1.5(15) . . . . ?
C120 C121 C122 O125 179.3(9) . . . . ?
C120 C121 C122 C123 -1.7(15) . . . . ?
O125 C122 C123 C124 -179.3(9) . . . . ?
C121 C122 C123 C124 1.8(14) . . . . ?
C120 N119 C124 C123 1.4(12) . . . . ?
Ni3 N119 C124 C123 178.8(6) . . . . ?
C120 N119 C124 C116 179.0(7) . . . . ?
Ni3 N119 C124 C116 -3.6(8) . . . . ?
C122 C123 C124 N119 -1.7(12) . . . . ?
C122 C123 C124 C116 -179.1(8) . . . . ?
N111 C116 C124 N119 -4.0(10) . . . . ?
C115 C116 C124 N119 176.3(7) . . . . ?
N111 C116 C124 C123 173.6(7) . . . . ?
C115 C116 C124 C123 -6.2(13) . . . . ?
C121 C122 O125 C126 167.9(11) . . . . ?
C123 C122 O125 C126 -11.0(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A N18 0.85 2.07 2.916(13) 178.4 .
O1 H1B N24 0.85 1.95 2.805(12) 177.9 2_664

_shelxl_version_number           2012-9

