# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1026178'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_date             2014-12-15T15:51:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C66 H60 Cl N12 Ni2 O24 Ta'
_chemical_formula_moiety         
'2(C30 H24 N6 Ni), C6 O13 Ta, Cl, 6(H2 O), 5(O)'
_chemical_formula_weight         1739.08

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.8900(3)
_cell_length_b                   13.37190(10)
_cell_length_c                   23.1855(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.2320(10)
_cell_angle_gamma                90
_cell_volume                     7264.85(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30306
_cell_measurement_theta_min      3.774
_cell_measurement_theta_max      75.771

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

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_description       stick
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3512
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    4.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.30906
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4323
_diffrn_orient_matrix_ub_11      -0.0614041
_diffrn_orient_matrix_ub_12      0.0102085
_diffrn_orient_matrix_ub_13      -0.0352546
_diffrn_orient_matrix_ub_21      0.0218845
_diffrn_orient_matrix_ub_22      -0.0153086
_diffrn_orient_matrix_ub_23      -0.0576488
_diffrn_orient_matrix_ub_31      -0.0084604
_diffrn_orient_matrix_ub_32      -0.1137512
_diffrn_orient_matrix_ub_33      0.0046114
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_number            39712
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.77
_diffrn_reflns_theta_max         65
_diffrn_reflns_theta_full        65
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             12352
_reflns_number_gt                11711
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0670P)²+18.3630P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12352
_refine_ls_number_parameters     999
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.05
_refine_ls_wR_factor_ref         0.1419
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.934
_refine_diff_density_min         -2.032
_refine_diff_density_rms         0.098

#----------------------------------------------------------------------------#
#                   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'
Cl Cl 0.3639 0.7018 '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'
Ta Ta -5.7959 5.2718 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3644(3) 0.3094(6) 0.3245(3) 0.0760(19) Uani 1 1 d . . .
H1 H 0.3779 0.2491 0.3418 0.091 Uiso 1 1 calc R . .
C2 C 0.3323(4) 0.3696(7) 0.3531(4) 0.089(2) Uani 1 1 d . . .
H2 H 0.3243 0.3508 0.3892 0.107 Uiso 1 1 calc R . .
C3 C 0.3124(4) 0.4574(7) 0.3276(4) 0.096(3) Uani 1 1 d . . .
H3 H 0.2896 0.4986 0.3458 0.115 Uiso 1 1 calc R . .
C4 C 0.3259(3) 0.4854(5) 0.2747(4) 0.0784(19) Uani 1 1 d . . .
H4 H 0.3126 0.5455 0.257 0.094 Uiso 1 1 calc R . .
C5 C 0.3594(2) 0.4225(4) 0.2482(3) 0.0563(13) Uani 1 1 d . . .
C6 C 0.3783(2) 0.4475(4) 0.1926(3) 0.0565(13) Uani 1 1 d . . .
C7 C 0.3666(3) 0.5376(5) 0.1640(4) 0.081(2) Uani 1 1 d . . .
H7 H 0.3447 0.5856 0.1784 0.097 Uiso 1 1 calc R . .
C8 C 0.3875(4) 0.5555(6) 0.1138(4) 0.093(2) Uani 1 1 d . . .
H8 H 0.38 0.6161 0.0941 0.111 Uiso 1 1 calc R . .
C9 C 0.4195(3) 0.4837(5) 0.0927(3) 0.0774(19) Uani 1 1 d . . .
H9 H 0.4347 0.4947 0.0592 0.093 Uiso 1 1 calc R . .
C10 C 0.4284(3) 0.3946(5) 0.1232(3) 0.0625(14) Uani 1 1 d . . .
H10 H 0.4492 0.3449 0.1089 0.075 Uiso 1 1 calc R . .
C11 C 0.5165(3) 0.3319(5) 0.3074(2) 0.0582(13) Uani 1 1 d . . .
H11 H 0.4888 0.356 0.3269 0.07 Uiso 1 1 calc R . .
C12 C 0.5730(3) 0.3553(5) 0.3293(3) 0.0638(15) Uani 1 1 d . . .
H12 H 0.583 0.3933 0.3633 0.077 Uiso 1 1 calc R . .
C13 C 0.6136(3) 0.3219(5) 0.3003(3) 0.0654(16) Uani 1 1 d . . .
H13 H 0.6518 0.338 0.3139 0.079 Uiso 1 1 calc R . .
C14 C 0.5977(2) 0.2637(5) 0.2504(3) 0.0612(14) Uani 1 1 d . . .
H14 H 0.625 0.2401 0.2302 0.073 Uiso 1 1 calc R . .
C15 C 0.5402(2) 0.2409(4) 0.2309(2) 0.0435(10) Uani 1 1 d . . .
C16 C 0.5187(2) 0.1770(4) 0.1785(2) 0.0475(11) Uani 1 1 d . . .
C17 C 0.5553(3) 0.1294(5) 0.1476(3) 0.0637(15) Uani 1 1 d . . .
H17 H 0.5946 0.1362 0.1592 0.076 Uiso 1 1 calc R . .
C18 C 0.5325(3) 0.0720(5) 0.0993(3) 0.0708(17) Uani 1 1 d . . .
H18 H 0.5561 0.0398 0.0777 0.085 Uiso 1 1 calc R . .
C19 C 0.4740(3) 0.0634(5) 0.0836(3) 0.0665(15) Uani 1 1 d . . .
H19 H 0.4576 0.0247 0.0514 0.08 Uiso 1 1 calc R . .
C20 C 0.4403(3) 0.1131(4) 0.1163(3) 0.0578(13) Uani 1 1 d . . .
H20 H 0.4009 0.1078 0.1051 0.069 Uiso 1 1 calc R . .
C21 C 0.4442(3) 0.0876(5) 0.3175(3) 0.077(2) Uani 1 1 d . . .
H21 H 0.4798 0.1183 0.3265 0.093 Uiso 1 1 calc R . .
C22 C 0.4311(4) 0.0154(6) 0.3556(4) 0.089(2) Uani 1 1 d . . .
H22 H 0.4572 -0.0027 0.3892 0.107 Uiso 1 1 calc R . .
C23 C 0.3780(3) -0.0290(5) 0.3421(4) 0.086(2) Uani 1 1 d . . .
H23 H 0.3672 -0.0765 0.3671 0.103 Uiso 1 1 calc R . .
C24 C 0.3415(3) -0.0026(5) 0.2917(3) 0.0713(17) Uani 1 1 d . . .
H24 H 0.3061 -0.0336 0.2816 0.086 Uiso 1 1 calc R . .
C25 C 0.3570(2) 0.0709(4) 0.2552(3) 0.0564(13) Uani 1 1 d . . .
C26 C 0.3191(2) 0.1053(4) 0.2007(3) 0.0559(13) Uani 1 1 d . . .
C27 C 0.2696(3) 0.0585(6) 0.1751(3) 0.082(2) Uani 1 1 d . . .
H27 H 0.2585 0.0001 0.1916 0.099 Uiso 1 1 calc R . .
C28 C 0.2363(3) 0.0973(7) 0.1250(4) 0.094(3) Uani 1 1 d . . .
H28 H 0.2026 0.0657 0.1075 0.112 Uiso 1 1 calc R . .
C29 C 0.2533(3) 0.1828(6) 0.1013(3) 0.081(2) Uani 1 1 d . . .
H29 H 0.231 0.211 0.0679 0.097 Uiso 1 1 calc R . .
C30 C 0.3043(3) 0.2268(5) 0.1280(3) 0.0665(15) Uani 1 1 d . . .
H30 H 0.3164 0.2843 0.1114 0.08 Uiso 1 1 calc R . .
C31 C 0.0788(2) 0.4901(4) 0.3563(2) 0.0536(12) Uani 1 1 d . . .
H31 H 0.0535 0.4464 0.369 0.064 Uiso 1 1 calc R . .
C32 C 0.0949(3) 0.5768(5) 0.3882(3) 0.0643(15) Uani 1 1 d . . .
H32 H 0.081 0.5907 0.4221 0.077 Uiso 1 1 calc R . .
C33 C 0.1316(3) 0.6411(5) 0.3688(3) 0.0693(17) Uani 1 1 d . . .
H33 H 0.1429 0.6995 0.3896 0.083 Uiso 1 1 calc R . .
C34 C 0.1515(3) 0.6201(4) 0.3190(3) 0.0625(15) Uani 1 1 d . . .
H34 H 0.1763 0.6639 0.3056 0.075 Uiso 1 1 calc R . .
C35 C 0.1344(2) 0.5323(4) 0.2885(2) 0.0488(11) Uani 1 1 d . . .
C36 C 0.1537(2) 0.5022(4) 0.2341(2) 0.0501(11) Uani 1 1 d . . .
C37 C 0.1863(3) 0.5636(5) 0.2055(3) 0.0667(15) Uani 1 1 d . . .
H37 H 0.1973 0.6268 0.2202 0.08 Uiso 1 1 calc R . .
C38 C 0.2024(3) 0.5293(6) 0.1550(3) 0.081(2) Uani 1 1 d . . .
H38 H 0.2239 0.5699 0.135 0.097 Uiso 1 1 calc R . .
C39 C 0.1866(3) 0.4353(6) 0.1344(3) 0.0763(19) Uani 1 1 d . . .
H39 H 0.1982 0.4102 0.1012 0.092 Uiso 1 1 calc R . .
C40 C 0.1533(3) 0.3794(5) 0.1641(3) 0.0663(15) Uani 1 1 d . . .
H40 H 0.1418 0.3162 0.1497 0.08 Uiso 1 1 calc R . .
C41 C 0.1824(2) 0.2856(5) 0.3601(2) 0.0557(13) Uani 1 1 d . . .
H41 H 0.1763 0.3489 0.3743 0.067 Uiso 1 1 calc R . .
C42 C 0.2245(2) 0.2254(6) 0.3929(3) 0.0677(16) Uani 1 1 d . . .
H42 H 0.2464 0.2481 0.4281 0.081 Uiso 1 1 calc R . .
C43 C 0.2327(3) 0.1314(6) 0.3718(3) 0.0735(18) Uani 1 1 d . . .
H43 H 0.2602 0.0893 0.3929 0.088 Uiso 1 1 calc R . .
C44 C 0.2001(2) 0.1000(5) 0.3194(3) 0.0631(15) Uani 1 1 d . . .
H44 H 0.2056 0.0369 0.3046 0.076 Uiso 1 1 calc R . .
C45 C 0.1589(2) 0.1638(4) 0.2891(2) 0.0467(11) Uani 1 1 d . . .
C46 C 0.1212(2) 0.1367(4) 0.2328(2) 0.0470(11) Uani 1 1 d . . .
C47 C 0.1265(3) 0.0472(4) 0.2033(3) 0.0612(14) Uani 1 1 d . . .
H47 H 0.1534 -0.0002 0.2196 0.073 Uiso 1 1 calc R . .
C48 C 0.0913(3) 0.0301(5) 0.1496(3) 0.0709(17) Uani 1 1 d . . .
H48 H 0.0943 -0.0289 0.1292 0.085 Uiso 1 1 calc R . .
C49 C 0.0523(3) 0.1001(5) 0.1270(3) 0.0658(15) Uani 1 1 d . . .
H49 H 0.0288 0.0905 0.0904 0.079 Uiso 1 1 calc R . .
C50 C 0.0476(3) 0.1854(4) 0.1584(2) 0.0579(14) Uani 1 1 d . . .
H50 H 0.0196 0.2318 0.1431 0.07 Uiso 1 1 calc R . .
C51 C 0.0332(2) 0.2285(4) 0.3563(2) 0.0502(12) Uani 1 1 d . . .
H51 H 0.0709 0.2136 0.3728 0.06 Uiso 1 1 calc R . .
C52 C -0.0088(3) 0.1968(4) 0.3849(2) 0.0578(14) Uani 1 1 d . . .
H52 H 0.0004 0.1614 0.42 0.069 Uiso 1 1 calc R . .
C53 C -0.0650(3) 0.2185(5) 0.3607(3) 0.0619(14) Uani 1 1 d . . .
H53 H -0.0943 0.1981 0.3792 0.074 Uiso 1 1 calc R . .
C54 C -0.0768(2) 0.2710(5) 0.3086(2) 0.0554(13) Uani 1 1 d . . .
H54 H -0.1144 0.2862 0.2914 0.067 Uiso 1 1 calc R . .
C55 C -0.0326(2) 0.3011(3) 0.2818(2) 0.0438(11) Uani 1 1 d . . .
C56 C -0.0417(2) 0.3582(4) 0.2264(2) 0.0425(10) Uani 1 1 d . . .
C57 C -0.0959(2) 0.3789(4) 0.1935(2) 0.0516(12) Uani 1 1 d . . .
H57 H -0.1284 0.3575 0.2065 0.062 Uiso 1 1 calc R . .
C58 C -0.1008(2) 0.4314(4) 0.1417(2) 0.0565(13) Uani 1 1 d . . .
H58 H -0.1365 0.4448 0.1188 0.068 Uiso 1 1 calc R . .
C59 C -0.0520(3) 0.4637(4) 0.1242(2) 0.0575(13) Uani 1 1 d . . .
H59 H -0.0542 0.4999 0.0896 0.069 Uiso 1 1 calc R . .
C60 C 0.0006(2) 0.4414(4) 0.1590(2) 0.0527(12) Uani 1 1 d . . .
H60 H 0.0334 0.4639 0.147 0.063 Uiso 1 1 calc R . .
C61 C 0.7007(2) 0.2810(4) 0.6321(2) 0.0465(11) Uani 1 1 d . . .
C62 C 0.7325(2) 0.2006(4) 0.6031(2) 0.0493(12) Uani 1 1 d . . .
C63 C 0.7488(3) 0.4745(6) 0.5183(3) 0.0754(19) Uani 1 1 d . . .
C64 C 0.6912(3) 0.5270(5) 0.5047(3) 0.0651(16) Uani 1 1 d . . .
C65 C 0.5359(3) 0.2779(5) 0.4765(3) 0.0617(14) Uani 1 1 d . . .
C66 C 0.5602(3) 0.1845(5) 0.5106(3) 0.0677(17) Uani 1 1 d . . .
N1 N 0.3772(2) 0.3337(4) 0.2727(2) 0.0560(11) Uani 1 1 d . . .
N2 N 0.40851(19) 0.3760(3) 0.17227(19) 0.0500(10) Uani 1 1 d . . .
N3 N 0.49980(18) 0.2755(3) 0.25884(18) 0.0467(9) Uani 1 1 d . . .
N4 N 0.46176(18) 0.1684(3) 0.16327(19) 0.0461(9) Uani 1 1 d . . .
N5 N 0.4084(2) 0.1152(3) 0.2687(2) 0.0574(11) Uani 1 1 d . . .
N6 N 0.33676(19) 0.1892(3) 0.1767(2) 0.0536(11) Uani 1 1 d . . .
N7 N 0.09871(17) 0.4674(3) 0.30750(18) 0.0452(9) Uani 1 1 d . . .
N8 N 0.13635(18) 0.4109(3) 0.21278(19) 0.0500(10) Uani 1 1 d . . .
N9 N 0.15077(17) 0.2563(3) 0.30972(18) 0.0455(9) Uani 1 1 d . . .
N10 N 0.08139(19) 0.2047(3) 0.21002(19) 0.0475(9) Uani 1 1 d . . .
N11 N 0.02233(17) 0.2799(3) 0.30589(17) 0.0428(9) Uani 1 1 d . . .
N12 N 0.00630(17) 0.3892(3) 0.20880(17) 0.0443(9) Uani 1 1 d . . .
O1 O 0.67273(18) 0.2695(3) 0.43318(16) 0.0605(9) Uani 1 1 d . . .
O2 O 0.66859(16) 0.3386(3) 0.59617(15) 0.0518(8) Uani 1 1 d . . .
O3 O 0.70745(19) 0.2854(3) 0.68607(17) 0.0632(10) Uani 1 1 d . . .
O4 O 0.7642(2) 0.1419(4) 0.6328(2) 0.0774(13) Uani 1 1 d . . .
O5 O 0.72025(17) 0.2036(3) 0.54627(17) 0.0575(9) Uani 1 1 d . . .
O6 O 0.74483(17) 0.3795(3) 0.51841(19) 0.0669(11) Uani 1 1 d . . .
O7 O 0.7931(3) 0.5199(5) 0.5257(4) 0.134(3) Uani 1 1 d . . .
O8 O 0.6861(3) 0.6161(4) 0.5055(2) 0.0872(15) Uani 1 1 d . . .
O9 O 0.64972(17) 0.4629(3) 0.49222(19) 0.0614(10) Uani 1 1 d . . .
O10 O 0.57585(16) 0.3418(3) 0.47370(19) 0.0595(10) Uani 1 1 d . . .
O11 O 0.4860(2) 0.2884(4) 0.4534(3) 0.0950(17) Uani 1 1 d . . .
O12 O 0.5281(2) 0.1208(4) 0.5235(3) 0.1014(18) Uani 1 1 d . . .
O13 O 0.61437(19) 0.1841(3) 0.52274(19) 0.0632(10) Uani 1 1 d . . .
O15 O 0.2158(2) -0.3483(4) 0.7355(2) 0.0712(11) Uani 1 1 d D . .
O16 O 0.2404(3) -0.2758(7) 0.6311(3) 0.115(2) Uani 1 1 d D . .
O17 O -0.0016(2) -0.4071(3) 0.53108(18) 0.0753(13) Uani 1 1 d D . .
O14 O 0.3855(3) 0.2107(6) 0.4869(5) 0.144(3) Uani 1 1 d . . .
O20 O -0.1319(3) -0.1362(6) 0.5211(4) 0.121(2) Uani 1 1 d D . .
O21 O 0.1482(4) -0.3779(8) 0.5520(4) 0.155(3) Uani 1 1 d . . .
Cl1 Cl 0.0551(2) -0.2389(3) 0.47888(16) 0.1617(14) Uani 1 1 d . . .
Ni1 Ni 0.41650(3) 0.24226(6) 0.21867(4) 0.04413(19) Uani 1 1 d . . .
Ni2 Ni 0.08245(3) 0.33539(6) 0.25938(3) 0.04125(19) Uani 1 1 d . . .
Ta01 Ta 0.662383(10) 0.309010(18) 0.501920(10) 0.04650(10) Uani 1 1 d . . .
O18 O -0.1253(4) -0.3420(7) 0.5075(4) 0.143(3) Uani 1 1 d D . .
O19 O 0.3314(4) 0.0250(8) 0.4664(6) 0.169(4) Uani 1 1 d D . .
O22A O -0.0399(5) -0.077(3) 0.4683(5) 0.094(5) Uani 0.68(7) 1 d P A 1
O22B O -0.055(3) -0.013(8) 0.4671(10) 0.11(3) Uani 0.32(7) 1 d P A 2
O23A O 0.2312(8) 0.0389(15) 0.5114(8) 0.143(6) Uiso 0.5 1 d P B 1
O24A O 0.1771(9) -0.1499(18) 0.5122(9) 0.174(7) Uiso 0.5 1 d P C 1
O23B O 0.2765(10) 0.1087(17) 0.5297(10) 0.178(8) Uiso 0.5 1 d P D 2
O24B O 0.2157(10) -0.0427(19) 0.5040(10) 0.177(7) Uiso 0.5 1 d P E 2
H15A H 0.212(6) -0.332(10) 0.6999(18) 0.212 Uiso 1 1 d D . .
H15B H 0.240(5) -0.328(10) 0.764(4) 0.212 Uiso 1 1 d D . .
H16A H 0.207(2) -0.282(12) 0.611(5) 0.212 Uiso 1 1 d D . .
H16B H 0.267(4) -0.256(12) 0.614(5) 0.212 Uiso 1 1 d D . .
H17A H -0.036(2) -0.400(10) 0.533(6) 0.212 Uiso 1 1 d D . .
H17B H 0.015(5) -0.363(8) 0.515(6) 0.212 Uiso 1 1 d D . .
H18A H -0.142(6) -0.382(10) 0.527(5) 0.212 Uiso 1 1 d D . .
H18B H -0.132(7) -0.341(12) 0.4702(10) 0.212 Uiso 1 1 d D . .
H20A H -0.155(5) -0.087(7) 0.518(7) 0.212 Uiso 1 1 d D . .
H20B H -0.140(6) -0.188(7) 0.499(6) 0.212 Uiso 1 1 d D . .
H19A H 0.357(5) 0.075(7) 0.471(8) 0.212 Uiso 1 1 d D . .
H19B H 0.348(6) -0.031(6) 0.483(7) 0.212 Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   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
C1 N1 1.336(8) . ?
C1 C2 1.370(10) . ?
C2 C3 1.358(13) . ?
C3 C4 1.380(12) . ?
C4 C5 1.385(9) . ?
C5 N1 1.349(8) . ?
C5 C6 1.485(9) . ?
C6 N2 1.337(7) . ?
C6 C7 1.378(9) . ?
C7 C8 1.373(12) . ?
C8 C9 1.377(12) . ?
C9 C10 1.380(9) . ?
C10 N2 1.339(8) . ?
C11 N3 1.349(7) . ?
C11 C12 1.382(8) . ?
C12 C13 1.359(10) . ?
C13 C14 1.384(9) . ?
C14 C15 1.393(7) . ?
C15 N3 1.346(7) . ?
C15 C16 1.492(7) . ?
C16 N4 1.342(7) . ?
C16 C17 1.388(8) . ?
C17 C18 1.379(9) . ?
C18 C19 1.377(10) . ?
C19 C20 1.380(9) . ?
C20 N4 1.333(7) . ?
C21 N5 1.330(8) . ?
C21 C22 1.386(9) . ?
C22 C23 1.381(11) . ?
C23 C24 1.361(11) . ?
C24 C25 1.393(8) . ?
C25 N5 1.344(7) . ?
C25 C26 1.478(9) . ?
C26 N6 1.356(7) . ?
C26 C27 1.367(9) . ?
C27 C28 1.376(12) . ?
C28 C29 1.363(12) . ?
C29 C30 1.386(9) . ?
C30 N6 1.337(8) . ?
C31 N7 1.343(7) . ?
C31 C32 1.389(8) . ?
C32 C33 1.365(10) . ?
C33 C34 1.360(9) . ?
C34 C35 1.391(8) . ?
C35 N7 1.349(7) . ?
C35 C36 1.479(8) . ?
C36 N8 1.352(7) . ?
C36 C37 1.386(8) . ?
C37 C38 1.381(10) . ?
C38 C39 1.371(11) . ?
C39 C40 1.373(9) . ?
C40 N8 1.339(7) . ?
C41 N9 1.321(7) . ?
C41 C42 1.392(8) . ?
C42 C43 1.376(10) . ?
C43 C44 1.374(9) . ?
C44 C45 1.386(8) . ?
C45 N9 1.354(7) . ?
C45 C46 1.479(7) . ?
C46 N10 1.347(7) . ?
C46 C47 1.396(8) . ?
C47 C48 1.379(9) . ?
C48 C49 1.353(10) . ?
C49 C50 1.369(8) . ?
C50 N10 1.332(7) . ?
C51 N11 1.338(6) . ?
C51 C52 1.373(8) . ?
C52 C53 1.380(9) . ?
C53 C54 1.379(8) . ?
C54 C55 1.385(7) . ?
C55 N11 1.353(7) . ?
C55 C56 1.474(7) . ?
C56 N12 1.355(6) . ?
C56 C57 1.397(7) . ?
C57 C58 1.377(8) . ?
C58 C59 1.377(8) . ?
C59 C60 1.385(8) . ?
C60 N12 1.334(7) . ?
C61 O3 1.231(6) . ?
C61 O2 1.276(6) . ?
C61 C62 1.544(7) . ?
C62 O4 1.208(7) . ?
C62 O5 1.294(7) . ?
C63 O7 1.205(8) . ?
C63 O6 1.274(8) . ?
C63 C64 1.522(10) . ?
C64 O8 1.198(8) . ?
C64 O9 1.299(7) . ?
C65 O11 1.217(8) . ?
C65 O10 1.291(7) . ?
C65 C66 1.530(9) . ?
C66 O12 1.222(8) . ?
C66 O13 1.269(8) . ?
N1 Ni1 2.097(5) . ?
N2 Ni1 2.077(4) . ?
N3 Ni1 2.074(4) . ?
N4 Ni1 2.082(4) . ?
N5 Ni1 2.087(5) . ?
N6 Ni1 2.088(5) . ?
N7 Ni2 2.084(4) . ?
N8 Ni2 2.094(4) . ?
N9 Ni2 2.098(4) . ?
N10 Ni2 2.086(4) . ?
N11 Ni2 2.093(4) . ?
N12 Ni2 2.091(4) . ?
O1 Ta01 1.742(4) . ?
O2 Ta01 2.197(4) . ?
O5 Ta01 2.098(4) . ?
O6 Ta01 2.149(4) . ?
O9 Ta01 2.086(4) . ?
O10 Ta01 2.090(4) . ?
O13 Ta01 2.135(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.7(8) . . ?
C3 C2 C1 118.7(8) . . ?
C2 C3 C4 119.9(7) . . ?
C3 C4 C5 119.0(7) . . ?
N1 C5 C4 120.7(6) . . ?
N1 C5 C6 116.0(5) . . ?
C4 C5 C6 123.2(6) . . ?
N2 C6 C7 121.9(6) . . ?
N2 C6 C5 114.9(5) . . ?
C7 C6 C5 123.2(6) . . ?
C8 C7 C6 119.1(7) . . ?
C7 C8 C9 119.9(6) . . ?
C8 C9 C10 117.4(7) . . ?
N2 C10 C9 123.4(7) . . ?
N3 C11 C12 122.9(6) . . ?
C13 C12 C11 118.9(6) . . ?
C12 C13 C14 119.5(6) . . ?
C13 C14 C15 119.2(6) . . ?
N3 C15 C14 121.5(5) . . ?
N3 C15 C16 115.0(4) . . ?
C14 C15 C16 123.5(5) . . ?
N4 C16 C17 122.2(5) . . ?
N4 C16 C15 115.7(5) . . ?
C17 C16 C15 122.1(5) . . ?
C18 C17 C16 119.1(6) . . ?
C19 C18 C17 118.7(6) . . ?
C18 C19 C20 119.0(6) . . ?
N4 C20 C19 122.9(6) . . ?
N5 C21 C22 123.2(7) . . ?
C23 C22 C21 117.9(7) . . ?
C24 C23 C22 119.4(6) . . ?
C23 C24 C25 120.1(6) . . ?
N5 C25 C24 120.6(6) . . ?
N5 C25 C26 116.3(5) . . ?
C24 C25 C26 123.1(6) . . ?
N6 C26 C27 120.9(6) . . ?
N6 C26 C25 114.9(5) . . ?
C27 C26 C25 124.3(6) . . ?
C26 C27 C28 120.2(7) . . ?
C29 C28 C27 119.2(7) . . ?
C28 C29 C30 118.8(7) . . ?
N6 C30 C29 122.1(7) . . ?
N7 C31 C32 122.0(6) . . ?
C33 C32 C31 118.6(6) . . ?
C34 C33 C32 120.2(6) . . ?
C33 C34 C35 119.3(6) . . ?
N7 C35 C34 121.2(5) . . ?
N7 C35 C36 115.2(4) . . ?
C34 C35 C36 123.6(5) . . ?
N8 C36 C37 121.3(5) . . ?
N8 C36 C35 115.7(5) . . ?
C37 C36 C35 123.0(5) . . ?
C38 C37 C36 119.0(6) . . ?
C39 C38 C37 119.8(6) . . ?
C38 C39 C40 118.1(6) . . ?
N8 C40 C39 123.5(6) . . ?
N9 C41 C42 122.7(6) . . ?
C43 C42 C41 118.1(6) . . ?
C44 C43 C42 119.9(6) . . ?
C43 C44 C45 119.0(6) . . ?
N9 C45 C44 121.3(5) . . ?
N9 C45 C46 115.5(4) . . ?
C44 C45 C46 123.2(5) . . ?
N10 C46 C47 120.7(5) . . ?
N10 C46 C45 116.3(4) . . ?
C47 C46 C45 123.0(5) . . ?
C48 C47 C46 119.2(6) . . ?
C49 C48 C47 119.1(6) . . ?
C48 C49 C50 119.5(6) . . ?
N10 C50 C49 122.8(6) . . ?
N11 C51 C52 123.0(5) . . ?
C51 C52 C53 118.9(5) . . ?
C54 C53 C52 118.7(5) . . ?
C53 C54 C55 119.8(5) . . ?
N11 C55 C54 121.2(5) . . ?
N11 C55 C56 115.8(4) . . ?
C54 C55 C56 123.0(5) . . ?
N12 C56 C57 121.6(5) . . ?
N12 C56 C55 115.6(4) . . ?
C57 C56 C55 122.8(5) . . ?
C58 C57 C56 119.3(5) . . ?
C57 C58 C59 119.0(5) . . ?
C58 C59 C60 119.0(5) . . ?
N12 C60 C59 123.0(5) . . ?
O3 C61 O2 125.3(5) . . ?
O3 C61 C62 119.9(5) . . ?
O2 C61 C62 114.8(4) . . ?
O4 C62 O5 126.3(5) . . ?
O4 C62 C61 120.7(5) . . ?
O5 C62 C61 112.9(4) . . ?
O7 C63 O6 124.5(8) . . ?
O7 C63 C64 122.1(7) . . ?
O6 C63 C64 113.4(6) . . ?
O8 C64 O9 125.8(7) . . ?
O8 C64 C63 123.1(6) . . ?
O9 C64 C63 111.1(6) . . ?
O11 C65 O10 124.9(6) . . ?
O11 C65 C66 124.1(6) . . ?
O10 C65 C66 110.9(5) . . ?
O12 C66 O13 127.1(6) . . ?
O12 C66 C65 120.2(7) . . ?
O13 C66 C65 112.7(5) . . ?
C1 N1 C5 118.9(6) . . ?
C1 N1 Ni1 127.0(5) . . ?
C5 N1 Ni1 113.8(4) . . ?
C6 N2 C10 118.2(5) . . ?
C6 N2 Ni1 115.7(4) . . ?
C10 N2 Ni1 126.0(4) . . ?
C15 N3 C11 118.1(5) . . ?
C15 N3 Ni1 115.2(3) . . ?
C11 N3 Ni1 126.6(4) . . ?
C20 N4 C16 118.1(5) . . ?
C20 N4 Ni1 127.1(4) . . ?
C16 N4 Ni1 114.8(3) . . ?
C21 N5 C25 118.9(5) . . ?
C21 N5 Ni1 125.8(4) . . ?
C25 N5 Ni1 114.1(4) . . ?
C30 N6 C26 118.9(5) . . ?
C30 N6 Ni1 126.3(4) . . ?
C26 N6 Ni1 114.8(4) . . ?
C31 N7 C35 118.6(4) . . ?
C31 N7 Ni2 125.6(4) . . ?
C35 N7 Ni2 115.7(3) . . ?
C40 N8 C36 118.1(5) . . ?
C40 N8 Ni2 126.9(4) . . ?
C36 N8 Ni2 114.9(3) . . ?
C41 N9 C45 119.1(5) . . ?
C41 N9 Ni2 126.3(4) . . ?
C45 N9 Ni2 114.4(3) . . ?
C50 N10 C46 118.7(5) . . ?
C50 N10 Ni2 126.6(4) . . ?
C46 N10 Ni2 114.7(3) . . ?
C51 N11 C55 118.4(4) . . ?
C51 N11 Ni2 126.7(4) . . ?
C55 N11 Ni2 114.9(3) . . ?
C60 N12 C56 118.1(4) . . ?
C60 N12 Ni2 126.7(4) . . ?
C56 N12 Ni2 114.9(3) . . ?
C61 O2 Ta01 117.2(3) . . ?
C62 O5 Ta01 121.1(3) . . ?
C63 O6 Ta01 120.1(4) . . ?
C64 O9 Ta01 122.6(4) . . ?
C65 O10 Ta01 122.7(4) . . ?
C66 O13 Ta01 121.0(4) . . ?
N3 Ni1 N2 91.81(17) . . ?
N3 Ni1 N4 79.07(17) . . ?
N2 Ni1 N4 95.46(18) . . ?
N3 Ni1 N5 96.25(18) . . ?
N2 Ni1 N5 168.47(18) . . ?
N4 Ni1 N5 94.16(18) . . ?
N3 Ni1 N6 172.16(18) . . ?
N2 Ni1 N6 93.89(18) . . ?
N4 Ni1 N6 95.02(17) . . ?
N5 Ni1 N6 78.94(19) . . ?
N3 Ni1 N1 96.25(18) . . ?
N2 Ni1 N1 78.50(19) . . ?
N4 Ni1 N1 172.32(18) . . ?
N5 Ni1 N1 92.4(2) . . ?
N6 Ni1 N1 90.16(18) . . ?
N7 Ni2 N10 169.82(17) . . ?
N7 Ni2 N12 93.43(16) . . ?
N10 Ni2 N12 93.69(17) . . ?
N7 Ni2 N11 95.72(16) . . ?
N10 Ni2 N11 92.82(17) . . ?
N12 Ni2 N11 78.56(16) . . ?
N7 Ni2 N8 78.39(17) . . ?
N10 Ni2 N8 93.66(18) . . ?
N12 Ni2 N8 95.74(16) . . ?
N11 Ni2 N8 171.64(17) . . ?
N7 Ni2 N9 94.89(16) . . ?
N10 Ni2 N9 78.94(17) . . ?
N12 Ni2 N9 169.44(16) . . ?
N11 Ni2 N9 94.13(16) . . ?
N8 Ni2 N9 92.29(17) . . ?
O1 Ta01 O9 104.12(19) . . ?
O1 Ta01 O10 94.88(18) . . ?
O9 Ta01 O10 69.22(15) . . ?
O1 Ta01 O5 92.72(17) . . ?
O9 Ta01 O5 141.60(16) . . ?
O10 Ta01 O5 144.26(16) . . ?
O1 Ta01 O13 98.51(19) . . ?
O9 Ta01 O13 136.35(16) . . ?
O10 Ta01 O13 72.10(16) . . ?
O5 Ta01 O13 72.25(17) . . ?
O1 Ta01 O6 90.41(19) . . ?
O9 Ta01 O6 72.27(16) . . ?
O10 Ta01 O6 141.27(16) . . ?
O5 Ta01 O6 73.36(17) . . ?
O13 Ta01 O6 144.79(16) . . ?
O1 Ta01 O2 166.06(16) . . ?
O9 Ta01 O2 84.83(15) . . ?
O10 Ta01 O2 98.32(15) . . ?
O5 Ta01 O2 73.92(14) . . ?
O13 Ta01 O2 81.44(16) . . ?
O6 Ta01 O2 82.08(16) . . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1026179'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_date             2014-12-22T16:47:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C66 H58 Cl N12 Ni2 O25 Ta'
_chemical_formula_moiety         
'2(C30 H24 N6 Ni), C6 O13 Ta, Cl, 5(H2 O), 7(O)'
_chemical_formula_weight         1753.06
_chemical_absolute_configuration rm

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

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

_cell_length_a                   14.9775(2)
_cell_length_b                   21.8439(2)
_cell_length_c                   22.3074(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7298.25(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16975
_cell_measurement_theta_min      4.275
_cell_measurement_theta_max      28.9064

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

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_crystal_description       polyhedron
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3536
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.13
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.88321
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.3426
_diffrn_orient_matrix_ub_11      -0.0324210099
_diffrn_orient_matrix_ub_12      -0.0046915119
_diffrn_orient_matrix_ub_13      -0.0226959463
_diffrn_orient_matrix_ub_21      -0.0266562485
_diffrn_orient_matrix_ub_22      -0.0168396992
_diffrn_orient_matrix_ub_23      0.020442826
_diffrn_orient_matrix_ub_31      -0.0219748095
_diffrn_orient_matrix_ub_32      0.0273635909
_diffrn_orient_matrix_ub_33      0.0086820599
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_number            28815
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.29
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.871
_reflns_number_total             16073
_reflns_number_gt                13045
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0411P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16073
_refine_ls_number_parameters     994
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(5)
_refine_diff_density_max         1.801
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.093

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0149(3) 0.8085(2) 0.1065(2) 0.0291(11) Uani 1 1 d . . .
H1 H 0.0594 0.7821 0.1198 0.035 Uiso 1 1 calc R . .
C2 C -0.0612(4) 0.8162(2) 0.1417(2) 0.0332(12) Uani 1 1 d . . .
H2 H -0.0672 0.7954 0.1779 0.04 Uiso 1 1 calc R . .
C3 C -0.1268(4) 0.8545(2) 0.1222(3) 0.0375(13) Uani 1 1 d . . .
H3 H -0.1786 0.8595 0.1446 0.045 Uiso 1 1 calc R . .
C4 C -0.1157(3) 0.8860(2) 0.0689(2) 0.0329(12) Uani 1 1 d . . .
H4 H -0.1592 0.9131 0.0554 0.04 Uiso 1 1 calc R . .
C5 C -0.0385(3) 0.8762(2) 0.0359(2) 0.0238(11) Uani 1 1 d . . .
C6 C -0.0191(3) 0.9067(2) -0.0229(2) 0.0219(10) Uani 1 1 d . . .
C7 C -0.0792(3) 0.9458(2) -0.0504(2) 0.0301(12) Uani 1 1 d . . .
H7 H -0.1334 0.9553 -0.0323 0.036 Uiso 1 1 calc R . .
C8 C -0.0570(4) 0.9704(2) -0.1054(2) 0.0333(12) Uani 1 1 d . . .
H8 H -0.0969 0.9958 -0.1254 0.04 Uiso 1 1 calc R . .
C9 C 0.0235(4) 0.9572(2) -0.1301(3) 0.0318(12) Uani 1 1 d . . .
H9 H 0.0397 0.974 -0.1668 0.038 Uiso 1 1 calc R . .
C10 C 0.0808(3) 0.9187(2) -0.1002(2) 0.0274(11) Uani 1 1 d . . .
H10 H 0.1361 0.9102 -0.1173 0.033 Uiso 1 1 calc R . .
C11 C 0.1921(3) 0.92119(19) 0.0974(2) 0.0206(10) Uani 1 1 d . . .
H11 H 0.1354 0.9146 0.1131 0.025 Uiso 1 1 calc R . .
C12 C 0.2518(3) 0.9572(2) 0.1297(2) 0.0277(11) Uani 1 1 d . . .
H12 H 0.2357 0.9746 0.1662 0.033 Uiso 1 1 calc R . .
C13 C 0.3356(4) 0.9663(2) 0.1057(2) 0.0305(11) Uani 1 1 d . . .
H13 H 0.3771 0.9902 0.126 0.037 Uiso 1 1 calc R . .
C14 C 0.3572(3) 0.9403(2) 0.0525(2) 0.0248(11) Uani 1 1 d . . .
H14 H 0.4137 0.9463 0.0363 0.03 Uiso 1 1 calc R . .
C15 C 0.2944(3) 0.90458(19) 0.0222(2) 0.0197(10) Uani 1 1 d . . .
C16 C 0.3131(3) 0.8746(2) -0.0366(2) 0.0216(10) Uani 1 1 d . . .
C17 C 0.3907(3) 0.8826(2) -0.0677(2) 0.0299(12) Uani 1 1 d . . .
H17 H 0.4367 0.9062 -0.0517 0.036 Uiso 1 1 calc R . .
C18 C 0.4001(4) 0.8553(2) -0.1232(2) 0.0329(13) Uani 1 1 d . . .
H18 H 0.4516 0.8614 -0.1458 0.04 Uiso 1 1 calc R . .
C19 C 0.3322(3) 0.8188(2) -0.1448(2) 0.0289(11) Uani 1 1 d . . .
H19 H 0.3367 0.8004 -0.1823 0.035 Uiso 1 1 calc R . .
C20 C 0.2578(3) 0.8101(2) -0.1097(2) 0.0267(11) Uani 1 1 d . . .
H20 H 0.2132 0.7841 -0.1236 0.032 Uiso 1 1 calc R . .
C21 C 0.0256(3) 0.7538(2) -0.0893(2) 0.0317(12) Uani 1 1 d . . .
H21 H -0.0002 0.7907 -0.1007 0.038 Uiso 1 1 calc R . .
C22 C 0.0005(3) 0.7006(3) -0.1192(2) 0.0360(13) Uani 1 1 d . . .
H22 H -0.041 0.702 -0.1502 0.043 Uiso 1 1 calc R . .
C23 C 0.0382(4) 0.6460(2) -0.1022(2) 0.0344(13) Uani 1 1 d . . .
H23 H 0.0228 0.6099 -0.1218 0.041 Uiso 1 1 calc R . .
C24 C 0.0986(4) 0.6452(2) -0.0561(3) 0.0360(13) Uani 1 1 d . . .
H24 H 0.1249 0.6085 -0.0444 0.043 Uiso 1 1 calc R . .
C25 C 0.1206(3) 0.6994(2) -0.0269(2) 0.0274(11) Uani 1 1 d . . .
C26 C 0.1818(3) 0.70228(19) 0.0249(2) 0.0238(11) Uani 1 1 d . . .
C27 C 0.2197(4) 0.6505(2) 0.0513(2) 0.0322(13) Uani 1 1 d . . .
H27 H 0.2096 0.612 0.0349 0.039 Uiso 1 1 calc R . .
C28 C 0.2711(4) 0.6564(2) 0.1005(2) 0.0333(13) Uani 1 1 d . . .
H28 H 0.2956 0.622 0.1188 0.04 Uiso 1 1 calc R . .
C29 C 0.2871(4) 0.7144(2) 0.1238(2) 0.0318(12) Uani 1 1 d . . .
H29 H 0.3223 0.7195 0.1577 0.038 Uiso 1 1 calc R . .
C30 C 0.2496(3) 0.7642(2) 0.0954(2) 0.0266(11) Uani 1 1 d . . .
H30 H 0.2609 0.803 0.1106 0.032 Uiso 1 1 calc R . .
C31 C 0.2504(3) 1.2394(2) -0.1237(2) 0.0276(11) Uani 1 1 d . . .
H31 H 0.2651 1.2007 -0.138 0.033 Uiso 1 1 calc R . .
C32 C 0.2849(4) 1.2895(2) -0.1525(2) 0.0361(13) Uani 1 1 d . . .
H32 H 0.3217 1.2848 -0.1858 0.043 Uiso 1 1 calc R . .
C33 C 0.2640(4) 1.3473(2) -0.1312(2) 0.0338(13) Uani 1 1 d . . .
H33 H 0.2866 1.382 -0.1499 0.041 Uiso 1 1 calc R . .
C34 C 0.2092(4) 1.3525(2) -0.0817(2) 0.0321(12) Uani 1 1 d . . .
H34 H 0.1949 1.3909 -0.0664 0.039 Uiso 1 1 calc R . .
C35 C 0.1756(3) 1.2998(2) -0.0551(2) 0.0246(10) Uani 1 1 d . . .
C36 C 0.1160(3) 1.3009(2) -0.0019(2) 0.0226(10) Uani 1 1 d . . .
C37 C 0.0898(4) 1.3545(2) 0.0254(2) 0.0299(12) Uani 1 1 d . . .
H37 H 0.1078 1.3922 0.0102 0.036 Uiso 1 1 calc R . .
C38 C 0.0360(4) 1.3513(2) 0.0760(2) 0.0337(13) Uani 1 1 d . . .
H38 H 0.0187 1.3871 0.0955 0.04 Uiso 1 1 calc R . .
C39 C 0.0087(3) 1.2962(2) 0.0972(2) 0.0270(11) Uani 1 1 d . . .
H39 H -0.0285 1.2933 0.1305 0.032 Uiso 1 1 calc R . .
C40 C 0.0380(4) 1.2445(2) 0.0675(2) 0.0273(11) Uani 1 1 d . . .
H40 H 0.0202 1.2064 0.0819 0.033 Uiso 1 1 calc R . .
C41 C 0.0111(4) 1.1903(2) -0.1306(2) 0.0316(12) Uani 1 1 d . . .
H41 H 0.0557 1.2144 -0.1475 0.038 Uiso 1 1 calc R . .
C42 C -0.0697(4) 1.1824(3) -0.1612(3) 0.0409(14) Uani 1 1 d . . .
H42 H -0.0789 1.201 -0.1982 0.049 Uiso 1 1 calc R . .
C43 C -0.1339(4) 1.1474(3) -0.1364(3) 0.0419(14) Uani 1 1 d . . .
H43 H -0.1876 1.1414 -0.1564 0.05 Uiso 1 1 calc R . .
C44 C -0.1205(4) 1.1207(3) -0.0821(3) 0.0426(15) Uani 1 1 d . . .
H44 H -0.1649 1.0968 -0.0647 0.051 Uiso 1 1 calc R . .
C45 C -0.0401(3) 1.1294(2) -0.0530(2) 0.0261(11) Uani 1 1 d . . .
C46 C -0.0172(3) 1.0998(2) 0.0056(2) 0.0244(11) Uani 1 1 d . . .
C47 C -0.0783(4) 1.0673(2) 0.0395(3) 0.0368(13) Uani 1 1 d . . .
H47 H -0.137 1.0634 0.0266 0.044 Uiso 1 1 calc R . .
C48 C -0.0520(4) 1.0411(2) 0.0918(3) 0.0418(15) Uani 1 1 d . . .
H48 H -0.0928 1.0194 0.1151 0.05 Uiso 1 1 calc R . .
C49 C 0.0358(4) 1.0468(2) 0.1103(2) 0.0393(14) Uani 1 1 d . . .
H49 H 0.0559 1.0281 0.1453 0.047 Uiso 1 1 calc R . .
C50 C 0.0932(4) 1.0816(2) 0.0748(2) 0.0309(12) Uani 1 1 d . . .
H50 H 0.1521 1.0864 0.0871 0.037 Uiso 1 1 calc R . .
C51 C 0.2687(4) 1.1913(2) 0.0789(2) 0.0346(13) Uani 1 1 d . . .
H51 H 0.2282 1.2209 0.0917 0.042 Uiso 1 1 calc R . .
C52 C 0.3420(4) 1.1791(2) 0.1136(2) 0.0429(14) Uani 1 1 d . . .
H52 H 0.3508 1.1998 0.1495 0.051 Uiso 1 1 calc R . .
C53 C 0.4024(4) 1.1359(3) 0.0946(3) 0.0431(15) Uani 1 1 d . . .
H53 H 0.4523 1.1269 0.1177 0.052 Uiso 1 1 calc R . .
C54 C 0.3887(3) 1.1066(2) 0.0421(3) 0.0340(13) Uani 1 1 d . . .
H54 H 0.4299 1.078 0.0284 0.041 Uiso 1 1 calc R . .
C55 C 0.3117(3) 1.1195(2) 0.0080(2) 0.0245(11) Uani 1 1 d . . .
C56 C 0.2901(3) 1.0883(2) -0.0485(2) 0.0247(11) Uani 1 1 d . . .
C57 C 0.3454(4) 1.0455(2) -0.0763(2) 0.0334(12) Uani 1 1 d . . .
H57 H 0.3993 1.0345 -0.0587 0.04 Uiso 1 1 calc R . .
C58 C 0.3202(3) 1.0198(2) -0.1293(2) 0.0321(12) Uani 1 1 d . . .
H58 H 0.3568 0.9912 -0.1481 0.039 Uiso 1 1 calc R . .
C59 C 0.2399(4) 1.0366(2) -0.1550(2) 0.0312(12) Uani 1 1 d . . .
H59 H 0.2221 1.0203 -0.1916 0.037 Uiso 1 1 calc R . .
C60 C 0.1868(3) 1.0781(2) -0.1250(2) 0.0253(11) Uani 1 1 d . . .
H60 H 0.1318 1.0883 -0.1416 0.03 Uiso 1 1 calc R . .
C61 C 0.0875(3) 0.5082(2) 0.0772(2) 0.0212(9) Uani 1 1 d . . .
C62 C 0.1875(3) 0.4944(2) 0.0706(2) 0.0226(10) Uani 1 1 d . . .
C63 C -0.0129(4) 0.4655(2) 0.2468(2) 0.0307(12) Uani 1 1 d . . .
C64 C 0.0335(4) 0.4065(2) 0.2239(2) 0.0304(12) Uani 1 1 d . . .
C65 C 0.3133(4) 0.4544(3) 0.2709(3) 0.0419(15) Uani 1 1 d . . .
C66 C 0.2478(4) 0.4786(2) 0.3207(2) 0.0323(12) Uani 1 1 d . . .
N1 N 0.0260(3) 0.83735(17) 0.05506(17) 0.0226(9) Uani 1 1 d . . .
N2 N 0.0599(3) 0.89283(16) -0.04723(18) 0.0232(9) Uani 1 1 d . . .
N3 N 0.2126(3) 0.89579(16) 0.04518(18) 0.0224(9) Uani 1 1 d . . .
N4 N 0.2469(2) 0.83754(17) -0.05639(17) 0.0215(9) Uani 1 1 d . . .
N5 N 0.0851(3) 0.75384(17) -0.04479(18) 0.0249(9) Uani 1 1 d . . .
N6 N 0.1978(3) 0.75895(16) 0.04713(17) 0.0233(9) Uani 1 1 d . . .
N7 N 0.1965(3) 1.24374(16) -0.07592(17) 0.0222(8) Uani 1 1 d . . .
N8 N 0.0905(3) 1.24629(17) 0.01919(17) 0.0234(9) Uani 1 1 d . . .
N9 N 0.0248(3) 1.16376(16) -0.07770(17) 0.0215(8) Uani 1 1 d . . .
N10 N 0.0673(3) 1.10846(16) 0.02380(17) 0.0222(9) Uani 1 1 d . . .
N11 N 0.2534(3) 1.16186(17) 0.02663(18) 0.0248(9) Uani 1 1 d . . .
N12 N 0.2104(2) 1.10411(17) -0.07376(18) 0.0211(8) Uani 1 1 d . . .
O1 O 0.1825(2) 0.58761(15) 0.20595(17) 0.0392(9) Uani 1 1 d . . .
O6 O 0.0646(2) 0.51621(15) 0.13212(14) 0.0288(8) Uani 1 1 d . . .
O9 O 0.22776(18) 0.49364(16) 0.12149(14) 0.0276(7) Uani 1 1 d . . .
O7 O 0.03833(19) 0.51012(16) 0.03364(14) 0.0287(7) Uani 1 1 d . . .
O8 O 0.2218(2) 0.48656(15) 0.02144(14) 0.0269(7) Uani 1 1 d . . .
O2 O 0.1136(2) 0.41475(13) 0.20590(16) 0.0287(7) Uani 1 1 d . . .
O5 O 0.0345(2) 0.51390(15) 0.24134(14) 0.0276(7) Uani 1 1 d . . .
O3 O -0.0057(3) 0.35770(17) 0.22407(17) 0.0458(11) Uani 1 1 d . . .
O4 O -0.0889(2) 0.46366(17) 0.26730(16) 0.0362(9) Uani 1 1 d . . .
O13 O 0.17750(19) 0.50039(15) 0.29702(15) 0.0352(8) Uani 1 1 d . . .
O10 O 0.2877(2) 0.47084(17) 0.21843(15) 0.0343(9) Uani 1 1 d . . .
O12 O 0.2659(2) 0.47520(18) 0.37317(16) 0.0403(10) Uani 1 1 d . . .
O11 O 0.3763(3) 0.4234(2) 0.28330(18) 0.0610(13) Uani 1 1 d . . .
O14 O 0.0815(3) 0.69864(17) 0.2108(2) 0.0482(10) Uani 1 1 d D . .
O21 O 0.6576(3) 0.32687(16) 0.26436(19) 0.0502(10) Uani 1 1 d . . .
O16 O 0.8211(3) 0.78473(17) 0.2982(2) 0.0523(10) Uani 1 1 d D . .
O17 O 0.4352(3) 0.5126(2) 0.41236(18) 0.0507(10) Uani 1 1 d D . .
O18 O 0.4277(5) 0.5845(4) 0.2959(4) 0.155(3) Uani 1 1 d . . .
O19 O 0.8392(3) 0.31188(18) 0.2794(2) 0.0634(12) Uani 1 1 d . . .
O20 O 0.9383(3) 0.68996(19) 0.2927(2) 0.0537(11) Uani 1 1 d D . .
O15 O 0.5567(3) 0.4311(2) 0.2460(2) 0.0558(12) Uani 1 1 d D . .
O22 O 0.8361(4) 0.5852(2) 0.2713(3) 0.0848(17) Uani 1 1 d . . .
O23 O 0.6931(3) 0.7909(3) 0.2092(2) 0.099(2) Uani 1 1 d . . .
O24 O 0.4306(5) 0.7221(3) 0.2610(3) 0.119(2) Uani 1 1 d . . .
O25 O 0.5876(4) 0.6922(3) 0.2222(3) 0.116(3) Uani 1 1 d . . .
Ni1 Ni 0.13688(4) 0.83007(2) -0.00037(3) 0.02003(13) Uani 1 1 d . . .
Ni2 Ni 0.14098(4) 1.17079(2) -0.02698(2) 0.01866(13) Uani 1 1 d . . .
Ta1 Ta 0.161633(13) 0.509259(8) 0.203165(9) 0.02577(5) Uani 1 1 d . . .
Cl1 Cl 0.63965(18) 0.56396(10) 0.26612(10) 0.0932(7) Uani 1 1 d . . .
H17A H 0.446(5) 0.504(4) 0.4485(15) 0.112 Uiso 1 1 d D . .
H17B H 0.385(3) 0.522(4) 0.398(3) 0.112 Uiso 1 1 d D . .
H14A H 0.100(5) 0.666(2) 0.228(3) 0.112 Uiso 1 1 d D . .
H14B H 0.111(5) 0.7325(19) 0.211(4) 0.112 Uiso 1 1 d D . .
H16A H 0.871(3) 0.771(3) 0.284(4) 0.112 Uiso 1 1 d D . .
H16B H 0.823(5) 0.8202(19) 0.314(3) 0.112 Uiso 1 1 d D . .
H15A H 0.567(5) 0.4709(12) 0.247(4) 0.112 Uiso 1 1 d D . .
H15B H 0.5004(19) 0.423(3) 0.247(4) 0.112 Uiso 1 1 d D . .
H20A H 0.966(5) 0.704(3) 0.261(2) 0.112 Uiso 1 1 d D . .
H20B H 0.921(5) 0.6529(16) 0.287(3) 0.112 Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   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
C1 N1 1.320(6) . ?
C1 C2 1.394(7) . ?
C2 C3 1.361(8) . ?
C3 C4 1.384(8) . ?
C4 C5 1.387(7) . ?
C5 N1 1.355(6) . ?
C5 C6 1.499(7) . ?
C6 N2 1.337(6) . ?
C6 C7 1.385(7) . ?
C7 C8 1.380(7) . ?
C8 C9 1.356(8) . ?
C9 C10 1.374(7) . ?
C10 N2 1.348(6) . ?
C11 N3 1.326(6) . ?
C11 C12 1.392(6) . ?
C12 C13 1.378(7) . ?
C13 C14 1.354(6) . ?
C14 C15 1.398(6) . ?
C15 N3 1.343(6) . ?
C15 C16 1.493(6) . ?
C16 N4 1.354(6) . ?
C16 C17 1.364(7) . ?
C17 C18 1.383(7) . ?
C18 C19 1.378(7) . ?
C19 C20 1.375(7) . ?
C20 N4 1.343(6) . ?
C21 N5 1.333(6) . ?
C21 C22 1.392(7) . ?
C22 C23 1.374(8) . ?
C23 C24 1.369(8) . ?
C24 C25 1.392(7) . ?
C25 N5 1.363(6) . ?
C25 C26 1.477(7) . ?
C26 N6 1.355(6) . ?
C26 C27 1.396(7) . ?
C27 C28 1.346(7) . ?
C28 C29 1.391(7) . ?
C29 C30 1.377(7) . ?
C30 N6 1.332(6) . ?
C31 N7 1.342(6) . ?
C31 C32 1.369(7) . ?
C32 C33 1.384(7) . ?
C33 C34 1.381(7) . ?
C34 C35 1.389(6) . ?
C35 N7 1.347(6) . ?
C35 C36 1.485(6) . ?
C36 N8 1.338(6) . ?
C36 C37 1.377(6) . ?
C37 C38 1.389(7) . ?
C38 C39 1.357(7) . ?
C39 C40 1.382(7) . ?
C40 N8 1.334(6) . ?
C41 N9 1.331(6) . ?
C41 C42 1.400(7) . ?
C42 C43 1.349(8) . ?
C43 C44 1.359(8) . ?
C44 C45 1.381(7) . ?
C45 N9 1.346(6) . ?
C45 C46 1.499(7) . ?
C46 N10 1.342(6) . ?
C46 C47 1.383(7) . ?
C47 C48 1.358(8) . ?
C48 C49 1.385(8) . ?
C49 C50 1.395(7) . ?
C50 N10 1.337(6) . ?
C51 N11 1.351(6) . ?
C51 C52 1.369(7) . ?
C52 C53 1.374(8) . ?
C53 C54 1.351(8) . ?
C54 C55 1.410(7) . ?
C55 N11 1.338(6) . ?
C55 C56 1.468(7) . ?
C56 N12 1.365(6) . ?
C56 C57 1.394(7) . ?
C57 C58 1.363(7) . ?
C58 C59 1.381(7) . ?
C59 C60 1.379(7) . ?
C60 N12 1.326(6) . ?
C61 O7 1.220(5) . ?
C61 O6 1.283(5) . ?
C61 C62 1.535(6) . ?
C62 O8 1.222(5) . ?
C62 O9 1.287(5) . ?
C63 O4 1.229(6) . ?
C63 O5 1.279(6) . ?
C63 C64 1.550(7) . ?
C64 O3 1.217(6) . ?
C64 O2 1.277(6) . ?
C65 O11 1.194(7) . ?
C65 O10 1.284(7) . ?
C65 C66 1.573(7) . ?
C66 O12 1.204(6) . ?
C66 O13 1.271(6) . ?
N1 Ni1 2.076(4) . ?
N2 Ni1 2.074(4) . ?
N3 Ni1 2.092(4) . ?
N4 Ni1 2.074(4) . ?
N5 Ni1 2.087(4) . ?
N6 Ni1 2.090(4) . ?
N7 Ni2 2.103(4) . ?
N8 Ni2 2.086(4) . ?
N9 Ni2 2.082(4) . ?
N10 Ni2 2.087(4) . ?
N11 Ni2 2.074(4) . ?
N12 Ni2 2.071(4) . ?
O1 Ta1 1.741(3) . ?
O6 Ta1 2.155(3) . ?
O9 Ta1 2.102(3) . ?
O2 Ta1 2.187(3) . ?
O5 Ta1 2.089(3) . ?
O13 Ta1 2.116(3) . ?
O10 Ta1 2.094(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.3(5) . . ?
C3 C2 C1 119.0(5) . . ?
C2 C3 C4 119.6(5) . . ?
C3 C4 C5 118.6(5) . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 123.8(5) . . ?
N2 C6 C7 122.3(5) . . ?
N2 C6 C5 115.2(4) . . ?
C7 C6 C5 122.5(4) . . ?
C8 C7 C6 118.5(5) . . ?
C9 C8 C7 119.5(5) . . ?
C8 C9 C10 119.3(5) . . ?
N2 C10 C9 122.4(5) . . ?
N3 C11 C12 122.9(4) . . ?
C13 C12 C11 117.7(4) . . ?
C14 C13 C12 119.9(5) . . ?
C13 C14 C15 119.8(5) . . ?
N3 C15 C14 120.6(4) . . ?
N3 C15 C16 116.4(4) . . ?
C14 C15 C16 123.0(4) . . ?
N4 C16 C17 122.4(4) . . ?
N4 C16 C15 114.3(4) . . ?
C17 C16 C15 123.3(4) . . ?
C16 C17 C18 119.1(5) . . ?
C19 C18 C17 119.2(5) . . ?
C20 C19 C18 118.6(4) . . ?
N4 C20 C19 122.8(5) . . ?
N5 C21 C22 122.6(5) . . ?
C23 C22 C21 118.7(5) . . ?
C24 C23 C22 119.4(5) . . ?
C23 C24 C25 119.8(5) . . ?
N5 C25 C24 120.9(5) . . ?
N5 C25 C26 115.8(4) . . ?
C24 C25 C26 123.4(5) . . ?
N6 C26 C27 121.0(5) . . ?
N6 C26 C25 115.8(4) . . ?
C27 C26 C25 123.2(4) . . ?
C28 C27 C26 119.9(5) . . ?
C27 C28 C29 119.3(5) . . ?
C30 C29 C28 118.5(5) . . ?
N6 C30 C29 122.8(4) . . ?
N7 C31 C32 122.9(5) . . ?
C31 C32 C33 118.8(5) . . ?
C34 C33 C32 119.0(5) . . ?
C33 C34 C35 119.3(5) . . ?
N7 C35 C34 121.5(4) . . ?
N7 C35 C36 115.4(4) . . ?
C34 C35 C36 123.1(4) . . ?
N8 C36 C37 121.4(4) . . ?
N8 C36 C35 116.0(4) . . ?
C37 C36 C35 122.6(4) . . ?
C36 C37 C38 118.9(5) . . ?
C39 C38 C37 120.2(5) . . ?
C38 C39 C40 117.5(5) . . ?
N8 C40 C39 123.4(4) . . ?
N9 C41 C42 120.7(5) . . ?
C43 C42 C41 119.1(5) . . ?
C42 C43 C44 120.2(5) . . ?
C43 C44 C45 119.3(6) . . ?
N9 C45 C44 120.9(5) . . ?
N9 C45 C46 115.6(4) . . ?
C44 C45 C46 123.4(5) . . ?
N10 C46 C47 122.1(5) . . ?
N10 C46 C45 114.8(4) . . ?
C47 C46 C45 123.2(5) . . ?
C48 C47 C46 119.7(6) . . ?
C47 C48 C49 119.6(5) . . ?
C48 C49 C50 117.7(5) . . ?
N10 C50 C49 123.0(5) . . ?
N11 C51 C52 122.1(5) . . ?
C51 C52 C53 119.2(5) . . ?
C54 C53 C52 119.5(5) . . ?
C53 C54 C55 119.8(5) . . ?
N11 C55 C54 120.3(5) . . ?
N11 C55 C56 116.4(4) . . ?
C54 C55 C56 123.4(5) . . ?
N12 C56 C57 120.4(5) . . ?
N12 C56 C55 115.4(4) . . ?
C57 C56 C55 124.2(5) . . ?
C58 C57 C56 119.9(5) . . ?
C57 C58 C59 119.5(5) . . ?
C60 C59 C58 118.3(5) . . ?
N12 C60 C59 123.2(5) . . ?
O7 C61 O6 126.5(4) . . ?
O7 C61 C62 121.2(4) . . ?
O6 C61 C62 112.3(4) . . ?
O8 C62 O9 126.3(4) . . ?
O8 C62 C61 121.7(4) . . ?
O9 C62 C61 112.0(4) . . ?
O4 C63 O5 125.2(5) . . ?
O4 C63 C64 120.8(5) . . ?
O5 C63 C64 114.1(4) . . ?
O3 C64 O2 125.3(5) . . ?
O3 C64 C63 120.7(5) . . ?
O2 C64 C63 114.0(4) . . ?
O11 C65 O10 127.3(5) . . ?
O11 C65 C66 121.4(5) . . ?
O10 C65 C66 111.3(5) . . ?
O12 C66 O13 127.9(5) . . ?
O12 C66 C65 121.7(5) . . ?
O13 C66 C65 110.4(5) . . ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Ni1 125.6(3) . . ?
C5 N1 Ni1 115.5(3) . . ?
C6 N2 C10 117.9(4) . . ?
C6 N2 Ni1 115.9(3) . . ?
C10 N2 Ni1 126.2(3) . . ?
C11 N3 C15 119.1(4) . . ?
C11 N3 Ni1 126.1(3) . . ?
C15 N3 Ni1 114.0(3) . . ?
C20 N4 C16 117.8(4) . . ?
C20 N4 Ni1 126.6(3) . . ?
C16 N4 Ni1 115.6(3) . . ?
C21 N5 C25 118.6(4) . . ?
C21 N5 Ni1 127.0(3) . . ?
C25 N5 Ni1 114.3(3) . . ?
C30 N6 C26 118.5(4) . . ?
C30 N6 Ni1 126.9(3) . . ?
C26 N6 Ni1 114.6(3) . . ?
C31 N7 C35 118.5(4) . . ?
C31 N7 Ni2 126.7(3) . . ?
C35 N7 Ni2 114.7(3) . . ?
C40 N8 C36 118.6(4) . . ?
C40 N8 Ni2 126.1(3) . . ?
C36 N8 Ni2 115.3(3) . . ?
C41 N9 C45 119.7(4) . . ?
C41 N9 Ni2 125.3(4) . . ?
C45 N9 Ni2 115.0(3) . . ?
C50 N10 C46 117.9(4) . . ?
C50 N10 Ni2 126.5(3) . . ?
C46 N10 Ni2 115.3(3) . . ?
C55 N11 C51 119.1(4) . . ?
C55 N11 Ni2 114.5(3) . . ?
C51 N11 Ni2 126.2(4) . . ?
C60 N12 C56 118.7(4) . . ?
C60 N12 Ni2 127.1(3) . . ?
C56 N12 Ni2 114.1(3) . . ?
C61 O6 Ta1 120.8(3) . . ?
C62 O9 Ta1 122.9(3) . . ?
C64 O2 Ta1 116.8(3) . . ?
C63 O5 Ta1 120.3(3) . . ?
C66 O13 Ta1 122.6(3) . . ?
C65 O10 Ta1 122.0(3) . . ?
N4 Ni1 N2 94.92(15) . . ?
N4 Ni1 N1 171.08(14) . . ?
N2 Ni1 N1 78.75(16) . . ?
N4 Ni1 N5 94.13(15) . . ?
N2 Ni1 N5 94.67(15) . . ?
N1 Ni1 N5 92.67(15) . . ?
N4 Ni1 N6 90.99(15) . . ?
N2 Ni1 N6 171.69(15) . . ?
N1 Ni1 N6 95.98(15) . . ?
N5 Ni1 N6 79.05(15) . . ?
N4 Ni1 N3 78.95(15) . . ?
N2 Ni1 N3 95.29(15) . . ?
N1 Ni1 N3 95.24(15) . . ?
N5 Ni1 N3 168.31(16) . . ?
N6 Ni1 N3 91.57(15) . . ?
N12 Ni2 N11 79.45(15) . . ?
N12 Ni2 N9 95.39(15) . . ?
N11 Ni2 N9 170.08(15) . . ?
N12 Ni2 N8 170.54(15) . . ?
N11 Ni2 N8 94.81(16) . . ?
N9 Ni2 N8 91.36(15) . . ?
N12 Ni2 N10 94.59(15) . . ?
N11 Ni2 N10 93.14(16) . . ?
N9 Ni2 N10 78.74(15) . . ?
N8 Ni2 N10 93.22(15) . . ?
N12 Ni2 N7 94.19(14) . . ?
N11 Ni2 N7 92.86(15) . . ?
N9 Ni2 N7 95.98(15) . . ?
N8 Ni2 N7 78.49(15) . . ?
N10 Ni2 N7 170.15(15) . . ?
O1 Ta1 O5 95.81(15) . . ?
O1 Ta1 O10 103.09(16) . . ?
O5 Ta1 O10 140.83(13) . . ?
O1 Ta1 O9 96.09(15) . . ?
O5 Ta1 O9 142.29(12) . . ?
O10 Ta1 O9 69.57(12) . . ?
O1 Ta1 O13 91.98(15) . . ?
O5 Ta1 O13 72.75(12) . . ?
O10 Ta1 O13 72.61(12) . . ?
O9 Ta1 O13 142.18(12) . . ?
O1 Ta1 O6 94.47(16) . . ?
O5 Ta1 O6 71.44(12) . . ?
O10 Ta1 O6 139.07(12) . . ?
O9 Ta1 O6 72.04(11) . . ?
O13 Ta1 O6 144.07(11) . . ?
O1 Ta1 O2 170.40(14) . . ?
O5 Ta1 O2 74.60(12) . . ?
O10 Ta1 O2 85.06(13) . . ?
O9 Ta1 O2 91.49(13) . . ?
O13 Ta1 O2 85.58(13) . . ?
O6 Ta1 O2 82.25(13) . . ?

# 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
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1026180'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_date             2014-12-03T13:07:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C44 H34 N10 Ni2 O14'
_chemical_formula_moiety         'C42 H32 N8 Ni2 O4, C2 H2 O4, 2(N O3)'
_chemical_formula_weight         1044.23

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2921(3)
_cell_length_b                   12.8702(3)
_cell_length_c                   18.9812(5)
_cell_angle_alpha                84.660(2)
_cell_angle_beta                 75.969(2)
_cell_angle_gamma                85.056(2)
_cell_volume                     2187.94(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12732
_cell_measurement_theta_min      3.4538
_cell_measurement_theta_max      75.6576

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

_exptl_crystal_description       stick
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.88296
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4323
_diffrn_orient_matrix_ub_11      0.0152886
_diffrn_orient_matrix_ub_12      0.0020205
_diffrn_orient_matrix_ub_13      0.0788774
_diffrn_orient_matrix_ub_21      -0.1280866
_diffrn_orient_matrix_ub_22      -0.0732548
_diffrn_orient_matrix_ub_23      0.0264883
_diffrn_orient_matrix_ub_31      0.1126503
_diffrn_orient_matrix_ub_32      -0.0956413
_diffrn_orient_matrix_ub_33      -0.0107369
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_number            21122
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         75.9
_diffrn_reflns_theta_full        75.9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_reflns_number_total             8978
_reflns_number_gt                7735
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0801P)²+0.7838P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8978
_refine_ls_number_parameters     639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1352
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2719(2) 0.57610(16) 0.69708(12) 0.0253(4) Uani 1 1 d . . .
H1 H 0.3357 0.5352 0.6632 0.03 Uiso 1 1 calc R . .
C2 C 0.1851(2) 0.65820(16) 0.67209(13) 0.0293(4) Uani 1 1 d . . .
H2 H 0.1912 0.6726 0.6226 0.035 Uiso 1 1 calc R . .
C3 C 0.0894(2) 0.71782(16) 0.72306(14) 0.0298(4) Uani 1 1 d . . .
H3 H 0.0284 0.7723 0.7081 0.036 Uiso 1 1 calc R . .
C4 C 0.0849(2) 0.69581(16) 0.79636(13) 0.0277(4) Uani 1 1 d . . .
H4 H 0.0215 0.7355 0.8311 0.033 Uiso 1 1 calc R . .
C5 C 0.1766(2) 0.61331(15) 0.81735(12) 0.0236(4) Uani 1 1 d . . .
C6 C 0.1817(2) 0.58309(15) 0.89424(12) 0.0242(4) Uani 1 1 d . . .
C7 C 0.1038(3) 0.63879(18) 0.95239(13) 0.0322(5) Uani 1 1 d . . .
H7 H 0.0449 0.6989 0.9446 0.039 Uiso 1 1 calc R . .
C8 C 0.1148(3) 0.6036(2) 1.02219(14) 0.0378(5) Uani 1 1 d . . .
H8 H 0.0628 0.6395 1.0619 0.045 Uiso 1 1 calc R . .
C9 C 0.2038(3) 0.51457(19) 1.03230(13) 0.0346(5) Uani 1 1 d . . .
H9 H 0.2123 0.4894 1.0788 0.042 Uiso 1 1 calc R . .
C10 C 0.2807(2) 0.46314(17) 0.97147(12) 0.0278(4) Uani 1 1 d . . .
H10 H 0.3418 0.4037 0.978 0.033 Uiso 1 1 calc R . .
C11 C 0.6255(2) 0.55455(15) 0.76396(11) 0.0234(4) Uani 1 1 d . . .
H11 H 0.5581 0.6065 0.7517 0.028 Uiso 1 1 calc R . .
C12 C 0.7744(2) 0.57547(16) 0.74943(12) 0.0262(4) Uani 1 1 d . . .
H12 H 0.8056 0.6408 0.7293 0.031 Uiso 1 1 calc R . .
C13 C 0.8752(2) 0.49665(16) 0.76565(11) 0.0245(4) Uani 1 1 d . . .
H13 H 0.976 0.5077 0.7553 0.029 Uiso 1 1 calc R . .
C14 C 0.8244(2) 0.40134(15) 0.79746(11) 0.0229(4) Uani 1 1 d . . .
H14 H 0.8906 0.3477 0.8088 0.028 Uiso 1 1 calc R . .
C15 C 0.6737(2) 0.38693(14) 0.81222(10) 0.0198(4) Uani 1 1 d . . .
C16 C 0.6085(2) 0.28966(14) 0.84978(10) 0.0201(4) Uani 1 1 d . . .
C17 C 0.6934(2) 0.20508(16) 0.87325(12) 0.0254(4) Uani 1 1 d . . .
H17 H 0.7959 0.207 0.8654 0.031 Uiso 1 1 calc R . .
C18 C 0.6216(3) 0.11762(16) 0.90870(13) 0.0295(4) Uani 1 1 d . . .
H18 H 0.6759 0.0598 0.9245 0.035 Uiso 1 1 calc R . .
C19 C 0.4686(3) 0.11718(16) 0.92037(12) 0.0280(4) Uani 1 1 d . . .
H19 H 0.4187 0.0595 0.9441 0.034 Uiso 1 1 calc R . .
C20 C 0.3915(2) 0.20470(16) 0.89596(11) 0.0236(4) Uani 1 1 d . . .
H20 H 0.2887 0.2049 0.9041 0.028 Uiso 1 1 calc R . .
C21 C 0.2159(2) -0.01076(15) 0.81057(11) 0.0238(4) Uani 1 1 d . . .
H21 H 0.1544 0.0362 0.8407 0.029 Uiso 1 1 calc R . .
C22 C 0.2963(2) -0.09109(16) 0.84141(12) 0.0265(4) Uani 1 1 d . . .
H22 H 0.2871 -0.0989 0.8915 0.032 Uiso 1 1 calc R . .
C23 C 0.3905(2) -0.15932(15) 0.79578(12) 0.0258(4) Uani 1 1 d . . .
H23 H 0.4479 -0.2123 0.8148 0.031 Uiso 1 1 calc R . .
C24 C 0.3984(2) -0.14783(15) 0.72147(12) 0.0241(4) Uani 1 1 d . . .
H24 H 0.4603 -0.1932 0.6902 0.029 Uiso 1 1 calc R . .
C25 C 0.3117(2) -0.06701(14) 0.69474(11) 0.0212(4) Uani 1 1 d . . .
C26 C 0.3087(2) -0.04911(15) 0.61645(11) 0.0224(4) Uani 1 1 d . . .
C27 C 0.3750(3) -0.11812(16) 0.56470(12) 0.0290(4) Uani 1 1 d . . .
H27 H 0.4278 -0.1787 0.5775 0.035 Uiso 1 1 calc R . .
C28 C 0.3619(3) -0.09617(18) 0.49362(13) 0.0354(5) Uani 1 1 d . . .
H28 H 0.4058 -0.1418 0.4581 0.042 Uiso 1 1 calc R . .
C29 C 0.2823(3) -0.00491(18) 0.47602(13) 0.0344(5) Uani 1 1 d . . .
H29 H 0.272 0.0116 0.4287 0.041 Uiso 1 1 calc R . .
C30 C 0.2188(2) 0.06072(16) 0.53069(12) 0.0273(4) Uani 1 1 d . . .
H30 H 0.1654 0.1217 0.5191 0.033 Uiso 1 1 calc R . .
C31 C 0.1294(2) 0.34430(16) 0.59983(11) 0.0257(4) Uani 1 1 d . . .
H31 H 0.2325 0.3401 0.5916 0.031 Uiso 1 1 calc R . .
C32 C 0.0578(3) 0.43763(16) 0.58020(12) 0.0298(4) Uani 1 1 d . . .
H32 H 0.1111 0.4958 0.561 0.036 Uiso 1 1 calc R . .
C33 C -0.0944(3) 0.44189(17) 0.58994(12) 0.0310(5) Uani 1 1 d . . .
H33 H -0.1451 0.5035 0.5771 0.037 Uiso 1 1 calc R . .
C34 C -0.1722(2) 0.35399(17) 0.61902(12) 0.0286(4) Uani 1 1 d . . .
H34 H -0.2745 0.3552 0.6244 0.034 Uiso 1 1 calc R . .
C35 C -0.0932(2) 0.26423(15) 0.63987(11) 0.0228(4) Uani 1 1 d . . .
C36 C -0.1650(2) 0.16857(15) 0.67649(11) 0.0223(4) Uani 1 1 d . . .
C37 C -0.3157(2) 0.15627(17) 0.68611(12) 0.0265(4) Uani 1 1 d . . .
H37 H -0.3766 0.2082 0.6683 0.032 Uiso 1 1 calc R . .
C38 C -0.3740(2) 0.06517(18) 0.72271(13) 0.0300(4) Uani 1 1 d . . .
H38 H -0.4747 0.0556 0.7299 0.036 Uiso 1 1 calc R . .
C39 C -0.2813(2) -0.01157(17) 0.74854(12) 0.0294(4) Uani 1 1 d . . .
H39 H -0.3181 -0.0732 0.7732 0.035 Uiso 1 1 calc R . .
C40 C -0.1320(2) 0.00646(16) 0.73649(12) 0.0246(4) Uani 1 1 d . . .
H40 H -0.0693 -0.0445 0.7539 0.03 Uiso 1 1 calc R . .
C41 C 0.1796(2) 0.27792(14) 0.77838(10) 0.0192(3) Uani 1 1 d . . .
C42 C 0.3251(2) 0.27432(14) 0.71698(10) 0.0187(3) Uani 1 1 d . . .
C43 C 0.4944(3) 0.4471(2) 0.48459(13) 0.0354(5) Uani 1 1 d . . .
C44 C 0.0323(3) 0.05297(19) 1.00220(14) 0.0363(5) Uani 1 1 d . . .
N1 N 0.26749(18) 0.55356(13) 0.76777(10) 0.0220(3) Uani 1 1 d . . .
N2 N 0.26954(18) 0.49619(13) 0.90419(9) 0.0224(3) Uani 1 1 d . . .
N3 N 0.57459(17) 0.46256(13) 0.79501(9) 0.0196(3) Uani 1 1 d . . .
N4 N 0.45940(18) 0.28919(13) 0.86100(9) 0.0208(3) Uani 1 1 d . . .
N5 N 0.22436(18) 0.00122(12) 0.73879(9) 0.0211(3) Uani 1 1 d . . .
N6 N 0.23108(18) 0.04009(13) 0.59933(9) 0.0212(3) Uani 1 1 d . . .
N7 N 0.05595(19) 0.25985(13) 0.63030(9) 0.0225(3) Uani 1 1 d . . .
N8 N -0.07333(17) 0.09390(13) 0.70092(9) 0.0209(3) Uani 1 1 d . . .
N9 N 0.2279(3) 0.26006(15) 0.39533(11) 0.0368(5) Uani 1 1 d . . .
N10 N 0.3279(3) 0.21533(16) 1.08717(11) 0.0370(5) Uani 1 1 d . . .
O1 O 0.16692(14) 0.34522(10) 0.82352(8) 0.0211(3) Uani 1 1 d . . .
O2 O 0.41592(14) 0.34195(10) 0.71583(7) 0.0208(3) Uani 1 1 d . . .
O3 O 0.08558(14) 0.21432(10) 0.77724(7) 0.0205(3) Uani 1 1 d . . .
O4 O 0.34020(14) 0.20481(10) 0.67323(8) 0.0207(3) Uani 1 1 d . . .
O5 O 0.3793(2) 0.44953(16) 0.45725(15) 0.0517(5) Uani 1 1 d . . .
O6 O 0.5845(3) 0.37548(18) 0.48571(14) 0.0635(7) Uani 1 1 d . . .
O7 O 0.1062(2) 0.04874(17) 1.05322(14) 0.0533(5) Uani 1 1 d . . .
O8 O 0.0173(3) 0.12836(16) 0.96222(13) 0.0630(6) Uani 1 1 d . . .
O9 O 0.2163(3) 0.19249(15) 0.35459(11) 0.0517(5) Uani 1 1 d . . .
O10 O 0.1198(2) 0.30093(15) 0.43687(11) 0.0464(4) Uani 1 1 d . . .
O11 O 0.3579(2) 0.28839(17) 0.39261(12) 0.0509(5) Uani 1 1 d . . .
O12 O 0.3961(2) 0.12879(13) 1.09022(10) 0.0393(4) Uani 1 1 d . . .
O13 O 0.3790(3) 0.29565(16) 1.09893(16) 0.0730(8) Uani 1 1 d . . .
O14 O 0.2043(2) 0.22271(16) 1.06803(11) 0.0459(4) Uani 1 1 d . . .
Ni1 Ni 0.36149(3) 0.41861(2) 0.812469(18) 0.01870(10) Uani 1 1 d . . .
Ni2 Ni 0.14272(3) 0.13177(2) 0.684800(18) 0.01855(10) Uani 1 1 d . . .
H7A H 0.152(5) 0.117(4) 1.055(3) 0.096(16) Uiso 1 1 d . . .
H5A H 0.379(4) 0.400(3) 0.435(2) 0.064(12) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   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
C1 N1 1.337(3) . ?
C1 C2 1.392(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.394(3) . ?
C5 N1 1.352(3) . ?
C5 C6 1.486(3) . ?
C6 N2 1.353(3) . ?
C6 C7 1.388(3) . ?
C7 C8 1.385(3) . ?
C8 C9 1.380(3) . ?
C9 C10 1.394(3) . ?
C10 N2 1.333(3) . ?
C11 N3 1.343(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.385(3) . ?
C15 N3 1.354(2) . ?
C15 C16 1.482(3) . ?
C16 N4 1.351(2) . ?
C16 C17 1.392(3) . ?
C17 C18 1.391(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.386(3) . ?
C20 N4 1.342(3) . ?
C21 N5 1.341(3) . ?
C21 C22 1.391(3) . ?
C22 C23 1.389(3) . ?
C23 C24 1.389(3) . ?
C24 C25 1.394(3) . ?
C25 N5 1.347(3) . ?
C25 C26 1.489(3) . ?
C26 N6 1.358(2) . ?
C26 C27 1.381(3) . ?
C27 C28 1.385(3) . ?
C28 C29 1.391(3) . ?
C29 C30 1.385(3) . ?
C30 N6 1.335(3) . ?
C31 N7 1.342(3) . ?
C31 C32 1.387(3) . ?
C32 C33 1.378(3) . ?
C33 C34 1.392(3) . ?
C34 C35 1.392(3) . ?
C35 N7 1.351(3) . ?
C35 C36 1.484(3) . ?
C36 N8 1.354(2) . ?
C36 C37 1.389(3) . ?
C37 C38 1.388(3) . ?
C38 C39 1.388(3) . ?
C39 C40 1.386(3) . ?
C40 N8 1.344(3) . ?
C41 O1 1.253(2) . ?
C41 O3 1.253(2) . ?
C41 C42 1.557(3) . ?
C42 O4 1.253(2) . ?
C42 O2 1.259(2) . ?
C43 O6 1.193(3) . ?
C43 O5 1.294(3) . ?
C43 C43 1.552(5) 2_666 ?
C44 O8 1.195(3) . ?
C44 O7 1.311(3) . ?
C44 C44 1.553(5) 2_557 ?
N1 Ni1 2.0791(16) . ?
N2 Ni1 2.0525(17) . ?
N3 Ni1 2.0472(16) . ?
N4 Ni1 2.0762(16) . ?
N5 Ni2 2.0702(16) . ?
N6 Ni2 2.0596(16) . ?
N7 Ni2 2.0726(16) . ?
N8 Ni2 2.0505(16) . ?
N9 O10 1.229(3) . ?
N9 O9 1.244(3) . ?
N9 O11 1.279(3) . ?
N10 O13 1.234(3) . ?
N10 O12 1.237(3) . ?
N10 O14 1.279(3) . ?
O1 Ni1 2.0685(14) . ?
O2 Ni1 2.0965(14) . ?
O3 Ni2 2.0705(13) . ?
O4 Ni2 2.0886(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.7(2) . . ?
C3 C2 C1 118.1(2) . . ?
C4 C3 C2 119.63(19) . . ?
C3 C4 C5 119.1(2) . . ?
N1 C5 C4 121.31(19) . . ?
N1 C5 C6 115.00(17) . . ?
C4 C5 C6 123.69(19) . . ?
N2 C6 C7 121.5(2) . . ?
N2 C6 C5 114.98(17) . . ?
C7 C6 C5 123.53(18) . . ?
C8 C7 C6 119.1(2) . . ?
C9 C8 C7 119.4(2) . . ?
C8 C9 C10 118.7(2) . . ?
N2 C10 C9 122.3(2) . . ?
N3 C11 C12 122.94(18) . . ?
C13 C12 C11 118.33(19) . . ?
C14 C13 C12 119.37(18) . . ?
C13 C14 C15 119.14(18) . . ?
N3 C15 C14 121.99(18) . . ?
N3 C15 C16 115.18(16) . . ?
C14 C15 C16 122.80(17) . . ?
N4 C16 C17 121.86(18) . . ?
N4 C16 C15 115.20(16) . . ?
C17 C16 C15 122.93(18) . . ?
C18 C17 C16 118.59(19) . . ?
C19 C18 C17 119.57(19) . . ?
C18 C19 C20 118.5(2) . . ?
N4 C20 C19 122.59(19) . . ?
N5 C21 C22 122.12(18) . . ?
C23 C22 C21 118.54(19) . . ?
C24 C23 C22 119.49(18) . . ?
C23 C24 C25 118.69(18) . . ?
N5 C25 C24 121.66(18) . . ?
N5 C25 C26 115.13(16) . . ?
C24 C25 C26 123.21(18) . . ?
N6 C26 C27 121.61(18) . . ?
N6 C26 C25 114.76(17) . . ?
C27 C26 C25 123.60(18) . . ?
C26 C27 C28 119.34(19) . . ?
C27 C28 C29 119.1(2) . . ?
C30 C29 C28 118.4(2) . . ?
N6 C30 C29 122.77(19) . . ?
N7 C31 C32 122.7(2) . . ?
C33 C32 C31 118.3(2) . . ?
C32 C33 C34 119.96(19) . . ?
C33 C34 C35 118.5(2) . . ?
N7 C35 C34 121.6(2) . . ?
N7 C35 C36 114.95(17) . . ?
C34 C35 C36 123.37(19) . . ?
N8 C36 C37 121.96(19) . . ?
N8 C36 C35 115.20(17) . . ?
C37 C36 C35 122.83(18) . . ?
C38 C37 C36 118.84(19) . . ?
C39 C38 C37 119.70(19) . . ?
C40 C39 C38 118.0(2) . . ?
N8 C40 C39 123.24(19) . . ?
O1 C41 O3 126.29(17) . . ?
O1 C41 C42 116.83(17) . . ?
O3 C41 C42 116.87(17) . . ?
O4 C42 O2 126.26(17) . . ?
O4 C42 C41 116.91(17) . . ?
O2 C42 C41 116.82(16) . . ?
O6 C43 O5 126.3(3) . . ?
O6 C43 C43 122.5(3) . 2_666 ?
O5 C43 C43 111.2(2) . 2_666 ?
O8 C44 O7 124.8(3) . . ?
O8 C44 C44 122.9(3) . 2_557 ?
O7 C44 C44 112.3(3) . 2_557 ?
C1 N1 C5 119.10(17) . . ?
C1 N1 Ni1 125.80(14) . . ?
C5 N1 Ni1 114.28(14) . . ?
C10 N2 C6 119.14(18) . . ?
C10 N2 Ni1 125.25(14) . . ?
C6 N2 Ni1 115.39(14) . . ?
C11 N3 C15 118.19(17) . . ?
C11 N3 Ni1 126.58(13) . . ?
C15 N3 Ni1 115.03(13) . . ?
C20 N4 C16 118.86(16) . . ?
C20 N4 Ni1 126.64(13) . . ?
C16 N4 Ni1 114.26(13) . . ?
C21 N5 C25 119.44(16) . . ?
C21 N5 Ni2 125.21(13) . . ?
C25 N5 Ni2 114.47(13) . . ?
C30 N6 C26 118.73(17) . . ?
C30 N6 Ni2 126.24(13) . . ?
C26 N6 Ni2 115.03(13) . . ?
C31 N7 C35 118.94(17) . . ?
C31 N7 Ni2 125.34(14) . . ?
C35 N7 Ni2 114.41(14) . . ?
C40 N8 C36 118.30(17) . . ?
C40 N8 Ni2 126.40(13) . . ?
C36 N8 Ni2 115.18(13) . . ?
O10 N9 O9 122.5(3) . . ?
O10 N9 O11 119.4(2) . . ?
O9 N9 O11 118.1(2) . . ?
O13 N10 O12 121.7(2) . . ?
O13 N10 O14 118.9(2) . . ?
O12 N10 O14 119.2(2) . . ?
C41 O1 Ni1 112.46(12) . . ?
C42 O2 Ni1 111.10(12) . . ?
C41 O3 Ni2 112.46(12) . . ?
C42 O4 Ni2 111.58(12) . . ?
N3 Ni1 N2 98.35(7) . . ?
N3 Ni1 O1 168.34(6) . . ?
N2 Ni1 O1 90.80(6) . . ?
N3 Ni1 N4 79.38(7) . . ?
N2 Ni1 N4 98.46(7) . . ?
O1 Ni1 N4 92.19(6) . . ?
N3 Ni1 N1 98.75(6) . . ?
N2 Ni1 N1 79.06(7) . . ?
O1 Ni1 N1 90.04(6) . . ?
N4 Ni1 N1 176.70(6) . . ?
N3 Ni1 O2 91.07(6) . . ?
N2 Ni1 O2 169.53(6) . . ?
O1 Ni1 O2 80.48(5) . . ?
N4 Ni1 O2 87.74(6) . . ?
N1 Ni1 O2 95.04(6) . . ?
N8 Ni2 N6 96.93(6) . . ?
N8 Ni2 N5 99.06(7) . . ?
N6 Ni2 N5 79.27(7) . . ?
N8 Ni2 O3 90.26(6) . . ?
N6 Ni2 O3 170.17(6) . . ?
N5 Ni2 O3 93.02(6) . . ?
N8 Ni2 N7 79.36(7) . . ?
N6 Ni2 N7 100.18(7) . . ?
N5 Ni2 N7 178.27(7) . . ?
O3 Ni2 N7 87.70(6) . . ?
N8 Ni2 O4 166.77(6) . . ?
N6 Ni2 O4 93.33(6) . . ?
N5 Ni2 O4 91.02(6) . . ?
O3 Ni2 O4 80.62(5) . . ?
N7 Ni2 O4 90.65(6) . . ?

# 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
