#Electronic Supplementary Material for Dalton Transactions
#This Journal is © The Royal Society of Chemistry 2009


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Shie-Ming Peng'
_publ_contact_author_email       SMPENG@NTU.EDU.TW

_publ_section_title              
;
Clear Evidences of the Electronic Delocalization:
Synthesis, Structure, Magnetism, EPR and DFT Calculation of the
Asymmetric Hexanickel String Complex Containing a Single Mixed-Valence
(Ni2)3+ Unit
;
loop_
_publ_author_name
'Shie-Ming Peng.'
'Chi-Fen Chen.'
'Chi-Hui Chen.'
'Gene-Hsiang Lee.'
;
Isiah Po-Chun Liu
;
'Hui-Ting Wang.'

# Attachment 'compound 1 revised cif.cif'

data_ic11772
_database_code_depnum_ccdc_archive 'CCDC 711829'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C88H56N24ClNi6), (BF4)2, 7(CH2Cl2), (CH4O), (H2O)'
_chemical_formula_sum            'C96 H76 B2 Cl15 F8 N24 Ni6 O2'
_chemical_formula_weight         2655.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7134(3)
_cell_length_b                   21.0171(5)
_cell_length_c                   22.4171(6)
_cell_angle_alpha                67.7665(13)
_cell_angle_beta                 74.9828(13)
_cell_angle_gamma                84.5772(12)
_cell_volume                     5355.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    all
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.00

_exptl_crystal_description       rod
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2682
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64688
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_sigmaI/netI    0.1415
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18813
_reflns_number_gt                8454
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1303P)^2^+5.2813P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18813
_refine_ls_number_parameters     1360
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1872
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2684
_refine_ls_wR_factor_gt          0.2127
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.78326(9) 0.94735(6) 0.90771(6) 0.0259(3) Uani 1 1 d . . .
Ni2 Ni 0.87088(8) 0.87762(5) 0.84990(5) 0.0219(3) Uani 1 1 d . . .
Ni3 Ni 0.95728(8) 0.80784(5) 0.79170(5) 0.0213(3) Uani 1 1 d . . .
Ni4 Ni 1.04345(8) 0.73925(5) 0.73346(5) 0.0199(3) Uani 1 1 d . . .
Ni5 Ni 1.12944(8) 0.67104(5) 0.67529(5) 0.0206(3) Uani 1 1 d . . .
Ni6 Ni 1.21801(9) 0.60120(5) 0.61660(5) 0.0232(3) Uani 1 1 d . . .
Cl1 Cl 0.69361(18) 1.01727(12) 0.96844(12) 0.0337(6) Uani 1 1 d . . .
N1 N 0.6364(5) 0.9071(4) 0.9037(3) 0.0261(18) Uani 1 1 d . . .
N2 N 0.7336(6) 0.8226(4) 0.8690(4) 0.0268(18) Uani 1 1 d . . .
N3 N 0.8412(5) 0.7432(4) 0.8336(4) 0.0253(18) Uani 1 1 d . . .
N4 N 0.9479(5) 0.6645(3) 0.7941(3) 0.0226(17) Uani 1 1 d . . .
N5 N 1.0603(5) 0.5924(3) 0.7475(3) 0.0244(18) Uani 1 1 d . . .
N6 N 1.1772(6) 0.5249(3) 0.6981(4) 0.0266(18) Uani 1 1 d . . .
N7 N 0.7838(6) 1.0224(4) 0.8132(3) 0.0266(18) Uani 1 1 d . . .
N8 N 0.8338(5) 0.9402(3) 0.7646(3) 0.0198(16) Uani 1 1 d . . .
N9 N 0.8866(5) 0.8543(4) 0.7221(3) 0.0240(17) Uani 1 1 d . . .
N10 N 0.9411(5) 0.7689(3) 0.6789(3) 0.0242(17) Uani 1 1 d . . .
N11 N 1.0076(5) 0.6829(4) 0.6379(3) 0.0217(17) Uani 1 1 d . . .
N12 N 1.0793(5) 0.5952(3) 0.6004(3) 0.0215(17) Uani 1 1 d . . .
N13 N 0.9453(6) 0.9808(3) 0.8949(3) 0.0248(18) Uani 1 1 d . . .
N14 N 1.0183(5) 0.9254(3) 0.8210(3) 0.0237(17) Uani 1 1 d . . .
N15 N 1.0775(5) 0.8698(3) 0.7474(3) 0.0232(17) Uani 1 1 d . . .
N16 N 1.1379(5) 0.8140(3) 0.6731(3) 0.0211(17) Uani 1 1 d . . .
N17 N 1.1973(5) 0.7512(4) 0.6047(3) 0.0222(17) Uani 1 1 d . . .
N18 N 1.2494(5) 0.6841(3) 0.5397(3) 0.0231(17) Uani 1 1 d . . .
N19 N 0.7960(6) 0.8598(4) 0.9934(3) 0.0248(18) Uani 1 1 d . . .
N20 N 0.9141(6) 0.8065(3) 0.9304(3) 0.0233(17) Uani 1 1 d . . .
N21 N 1.0297(6) 0.7588(4) 0.8593(4) 0.0250(18) Uani 1 1 d . . .
N22 N 1.1433(5) 0.7102(3) 0.7888(3) 0.0231(17) Uani 1 1 d . . .
N23 N 1.2484(6) 0.6608(4) 0.7153(4) 0.0264(18) Uani 1 1 d . . .
N24 N 1.3474(5) 0.6147(3) 0.6385(4) 0.0245(17) Uani 1 1 d . . .
C1 C 0.5416(8) 0.9359(5) 0.9191(4) 0.032(2) Uani 1 1 d . . .
H1A H 0.5406 0.9730 0.9337 0.039 Uiso 1 1 calc R . .
C2 C 0.4426(7) 0.9158(5) 0.9154(5) 0.038(3) Uani 1 1 d . . .
H2A H 0.3779 0.9404 0.9248 0.045 Uiso 1 1 calc R . .
C3 C 0.4397(7) 0.8614(5) 0.8985(5) 0.037(3) Uani 1 1 d . . .
H3A H 0.3729 0.8460 0.8969 0.044 Uiso 1 1 calc R . .
C4 C 0.5379(7) 0.8277(5) 0.8832(4) 0.031(2) Uani 1 1 d . . .
C5 C 0.6361(7) 0.8526(5) 0.8849(4) 0.026(2) Uani 1 1 d . . .
C6 C 0.5462(8) 0.7716(5) 0.8625(5) 0.040(3) Uani 1 1 d . . .
H6A H 0.4828 0.7552 0.8578 0.048 Uiso 1 1 calc R . .
C7 C 0.6421(8) 0.7408(5) 0.8491(5) 0.039(3) Uani 1 1 d . . .
H7A H 0.6458 0.7014 0.8376 0.047 Uiso 1 1 calc R . .
C8 C 0.7385(7) 0.7679(5) 0.8525(4) 0.026(2) Uani 1 1 d . . .
C9 C 0.8593(7) 0.6763(5) 0.8376(5) 0.028(2) Uani 1 1 d . . .
C10 C 0.7961(8) 0.6218(5) 0.8875(5) 0.038(3) Uani 1 1 d . . .
H10A H 0.7352 0.6301 0.9187 0.045 Uiso 1 1 calc R . .
C11 C 0.8245(8) 0.5544(5) 0.8908(5) 0.035(2) Uani 1 1 d . . .
H11A H 0.7830 0.5164 0.9245 0.042 Uiso 1 1 calc R . .
C12 C 0.9147(7) 0.5433(4) 0.8438(5) 0.030(2) Uani 1 1 d . . .
C13 C 0.9724(7) 0.5997(5) 0.7960(4) 0.027(2) Uani 1 1 d . . .
C14 C 0.9495(8) 0.4771(5) 0.8447(5) 0.038(3) Uani 1 1 d . . .
H14A H 0.9101 0.4376 0.8772 0.045 Uiso 1 1 calc R . .
C15 C 1.0384(8) 0.4699(5) 0.7997(5) 0.034(2) Uani 1 1 d . . .
H15A H 1.0633 0.4251 0.8022 0.040 Uiso 1 1 calc R . .
C16 C 1.0962(7) 0.5285(4) 0.7480(4) 0.026(2) Uani 1 1 d . . .
C17 C 1.2419(7) 0.4640(4) 0.7103(5) 0.030(2) Uani 1 1 d . . .
C18 C 1.2477(8) 0.4216(5) 0.6740(5) 0.038(3) Uani 1 1 d . . .
H18A H 1.2075 0.4324 0.6412 0.046 Uiso 1 1 calc R . .
C19 C 1.3128(10) 0.3639(5) 0.6866(5) 0.055(3) Uani 1 1 d . . .
H19A H 1.3160 0.3350 0.6623 0.066 Uiso 1 1 calc R . .
C20 C 1.3725(8) 0.3470(5) 0.7329(5) 0.043(3) Uani 1 1 d . . .
H20A H 1.4180 0.3076 0.7397 0.051 Uiso 1 1 calc R . .
C21 C 1.3665(8) 0.3874(5) 0.7696(5) 0.047(3) Uani 1 1 d . . .
H21A H 1.4060 0.3751 0.8030 0.056 Uiso 1 1 calc R . .
C22 C 1.3026(8) 0.4463(5) 0.7579(5) 0.041(3) Uani 1 1 d . . .
H22A H 1.3002 0.4748 0.7826 0.049 Uiso 1 1 calc R . .
C23 C 0.7553(8) 1.0875(5) 0.8055(5) 0.037(3) Uani 1 1 d . . .
H23A H 0.7428 1.0996 0.8435 0.045 Uiso 1 1 calc R . .
C24 C 0.7425(8) 1.1381(5) 0.7476(5) 0.040(3) Uani 1 1 d . . .
H24A H 0.7237 1.1834 0.7460 0.048 Uiso 1 1 calc R . .
C25 C 0.7572(8) 1.1224(5) 0.6922(5) 0.039(3) Uani 1 1 d . . .
H25A H 0.7467 1.1561 0.6518 0.047 Uiso 1 1 calc R . .
C26 C 0.7880(7) 1.0557(5) 0.6965(5) 0.031(2) Uani 1 1 d . . .
C27 C 0.8013(7) 1.0073(5) 0.7568(5) 0.029(2) Uani 1 1 d . . .
C28 C 0.8073(7) 1.0342(5) 0.6406(5) 0.031(2) Uani 1 1 d . . .
H28A H 0.8005 1.0655 0.5982 0.038 Uiso 1 1 calc R . .
C29 C 0.8353(7) 0.9680(5) 0.6504(4) 0.033(2) Uani 1 1 d . . .
H29A H 0.8469 0.9530 0.6143 0.039 Uiso 1 1 calc R . .
C30 C 0.8478(7) 0.9204(4) 0.7125(4) 0.023(2) Uani 1 1 d . . .
C31 C 0.8663(7) 0.8180(4) 0.6858(4) 0.022(2) Uani 1 1 d . . .
C32 C 0.7739(7) 0.8276(5) 0.6595(5) 0.030(2) Uani 1 1 d . . .
H32A H 0.7216 0.8615 0.6652 0.036 Uiso 1 1 calc R . .
C33 C 0.7598(7) 0.7884(5) 0.6264(5) 0.036(2) Uani 1 1 d . . .
H33A H 0.6968 0.7940 0.6095 0.043 Uiso 1 1 calc R . .
C34 C 0.8391(7) 0.7389(5) 0.6168(4) 0.025(2) Uani 1 1 d . . .
C35 C 0.9286(7) 0.7295(5) 0.6442(4) 0.024(2) Uani 1 1 d . . .
C36 C 0.8282(7) 0.6930(5) 0.5841(5) 0.034(2) Uani 1 1 d . . .
H36A H 0.7673 0.6966 0.5658 0.041 Uiso 1 1 calc R . .
C37 C 0.9053(7) 0.6451(5) 0.5798(5) 0.033(2) Uani 1 1 d . . .
H37A H 0.8979 0.6149 0.5586 0.039 Uiso 1 1 calc R . .
C38 C 0.9993(7) 0.6389(5) 0.6069(4) 0.027(2) Uani 1 1 d . . .
C39 C 1.0603(7) 0.5354(5) 0.5890(5) 0.029(2) Uani 1 1 d . . .
C40 C 1.1270(7) 0.5220(5) 0.5347(5) 0.029(2) Uani 1 1 d . . .
H40A H 1.1818 0.5541 0.5039 0.035 Uiso 1 1 calc R . .
C41 C 1.1125(8) 0.4617(5) 0.5261(5) 0.036(3) Uani 1 1 d . . .
H41A H 1.1558 0.4531 0.4884 0.044 Uiso 1 1 calc R . .
C42 C 1.0350(9) 0.4140(5) 0.5722(5) 0.045(3) Uani 1 1 d . . .
H42A H 1.0262 0.3723 0.5668 0.054 Uiso 1 1 calc R . .
C43 C 0.9703(9) 0.4272(5) 0.6263(5) 0.047(3) Uani 1 1 d . . .
H43A H 0.9176 0.3942 0.6578 0.057 Uiso 1 1 calc R . .
C44 C 0.9810(8) 0.4871(5) 0.6351(5) 0.037(3) Uani 1 1 d . . .
H44A H 0.9352 0.4959 0.6719 0.044 Uiso 1 1 calc R . .
C45 C 0.9613(8) 1.0224(5) 0.9239(5) 0.035(2) Uani 1 1 d . . .
H45A H 0.8998 1.0343 0.9522 0.041 Uiso 1 1 calc R . .
C46 C 1.0621(8) 1.0500(5) 0.9158(5) 0.036(2) Uani 1 1 d . . .
H46A H 1.0674 1.0801 0.9376 0.043 Uiso 1 1 calc R . .
C47 C 1.1523(8) 1.0336(5) 0.8764(5) 0.037(3) Uani 1 1 d . . .
H47A H 1.2219 1.0512 0.8706 0.044 Uiso 1 1 calc R . .
C48 C 1.1396(7) 0.9901(5) 0.8447(5) 0.034(2) Uani 1 1 d . . .
C49 C 1.0363(7) 0.9649(5) 0.8537(4) 0.030(2) Uani 1 1 d . . .
C50 C 1.2291(8) 0.9688(5) 0.8017(5) 0.038(3) Uani 1 1 d . . .
H50A H 1.3014 0.9816 0.7969 0.045 Uiso 1 1 calc R . .
C51 C 1.2106(7) 0.9304(5) 0.7681(5) 0.035(2) Uani 1 1 d . . .
H51A H 1.2694 0.9174 0.7389 0.042 Uiso 1 1 calc R . .
C52 C 1.1013(7) 0.9100(4) 0.7774(4) 0.027(2) Uani 1 1 d . . .
C53 C 1.1383(6) 0.8724(4) 0.6862(4) 0.022(2) Uani 1 1 d . . .
C54 C 1.1934(7) 0.9318(5) 0.6374(5) 0.030(2) Uani 1 1 d . . .
H54A H 1.1909 0.9729 0.6461 0.035 Uiso 1 1 calc R . .
C55 C 1.2512(7) 0.9298(4) 0.5766(5) 0.030(2) Uani 1 1 d . . .
H55A H 1.2897 0.9695 0.5438 0.035 Uiso 1 1 calc R . .
C56 C 1.2532(7) 0.8690(4) 0.5632(4) 0.025(2) Uani 1 1 d . . .
C57 C 1.1955(6) 0.8120(4) 0.6135(4) 0.020(2) Uani 1 1 d . . .
C58 C 1.3085(6) 0.8621(4) 0.5023(4) 0.025(2) Uani 1 1 d . . .
H58A H 1.3493 0.8999 0.4678 0.030 Uiso 1 1 calc R . .
C59 C 1.3046(6) 0.8034(4) 0.4922(4) 0.022(2) Uani 1 1 d . . .
H59A H 1.3394 0.8007 0.4503 0.027 Uiso 1 1 calc R . .
C60 C 1.2482(7) 0.7451(4) 0.5445(4) 0.025(2) Uani 1 1 d . . .
C61 C 1.2662(7) 0.6807(4) 0.4753(4) 0.027(2) Uani 1 1 d . . .
C62 C 1.3574(7) 0.6471(5) 0.4503(4) 0.032(2) Uani 1 1 d . . .
H62A H 1.4127 0.6298 0.4739 0.039 Uiso 1 1 calc R . .
C63 C 1.3650(9) 0.6398(5) 0.3901(5) 0.044(3) Uani 1 1 d . . .
H63A H 1.4249 0.6157 0.3732 0.052 Uiso 1 1 calc R . .
C64 C 1.2887(9) 0.6664(5) 0.3554(5) 0.042(3) Uani 1 1 d . . .
H64A H 1.2965 0.6625 0.3137 0.050 Uiso 1 1 calc R . .
C65 C 1.1996(8) 0.6994(5) 0.3805(5) 0.038(3) Uani 1 1 d . . .
H65A H 1.1450 0.7169 0.3566 0.046 Uiso 1 1 calc R . .
C66 C 1.1892(8) 0.7070(4) 0.4398(4) 0.030(2) Uani 1 1 d . . .
H66A H 1.1282 0.7306 0.4564 0.036 Uiso 1 1 calc R . .
C67 C 0.7401(7) 0.8587(5) 1.0533(4) 0.031(2) Uani 1 1 d . . .
H67A H 0.6915 0.8955 1.0552 0.038 Uiso 1 1 calc R . .
C68 C 0.7489(8) 0.8070(5) 1.1128(5) 0.042(3) Uani 1 1 d . . .
H68A H 0.7074 0.8087 1.1540 0.050 Uiso 1 1 calc R . .
C69 C 0.8183(8) 0.7536(5) 1.1111(5) 0.040(3) Uani 1 1 d . . .
H69A H 0.8266 0.7181 1.1512 0.048 Uiso 1 1 calc R . .
C70 C 0.8772(7) 0.7519(5) 1.0495(5) 0.034(2) Uani 1 1 d . . .
C71 C 0.8619(7) 0.8054(5) 0.9926(5) 0.028(2) Uani 1 1 d . . .
C72 C 0.9483(8) 0.6972(5) 1.0422(5) 0.040(3) Uani 1 1 d . . .
H72A H 0.9589 0.6595 1.0803 0.048 Uiso 1 1 calc R . .
C73 C 1.0009(8) 0.6993(5) 0.9801(5) 0.036(2) Uani 1 1 d . . .
H73A H 1.0485 0.6631 0.9750 0.044 Uiso 1 1 calc R . .
C74 C 0.9845(7) 0.7561(5) 0.9224(5) 0.032(2) Uani 1 1 d . . .
C75 C 1.1263(7) 0.7269(4) 0.8436(4) 0.027(2) Uani 1 1 d . . .
C76 C 1.2098(7) 0.7152(4) 0.8772(4) 0.029(2) Uani 1 1 d . . .
H76A H 1.1990 0.7277 0.9149 0.035 Uiso 1 1 calc R . .
C77 C 1.3067(8) 0.6858(5) 0.8565(5) 0.036(2) Uani 1 1 d . . .
H77A H 1.3618 0.6773 0.8802 0.043 Uiso 1 1 calc R . .
C78 C 1.3239(7) 0.6682(4) 0.7996(5) 0.029(2) Uani 1 1 d . . .
C79 C 1.2399(7) 0.6797(4) 0.7680(4) 0.023(2) Uani 1 1 d . . .
C80 C 1.4249(7) 0.6434(5) 0.7722(5) 0.036(2) Uani 1 1 d . . .
H80A H 1.4842 0.6370 0.7924 0.043 Uiso 1 1 calc R . .
C81 C 1.4366(7) 0.6289(5) 0.7168(5) 0.031(2) Uani 1 1 d . . .
H81A H 1.5050 0.6143 0.6969 0.037 Uiso 1 1 calc R . .
C82 C 1.3450(7) 0.6356(4) 0.6884(4) 0.023(2) Uani 1 1 d . . .
C83 C 1.4498(7) 0.6119(5) 0.5944(4) 0.025(2) Uani 1 1 d . . .
C84 C 1.4866(8) 0.5516(5) 0.5832(5) 0.041(3) Uani 1 1 d . . .
H84A H 1.4488 0.5095 0.6097 0.049 Uiso 1 1 calc R . .
C85 C 1.5785(8) 0.5537(5) 0.5330(5) 0.044(3) Uani 1 1 d . . .
H85A H 1.6021 0.5130 0.5246 0.053 Uiso 1 1 calc R . .
C86 C 1.6358(8) 0.6137(5) 0.4955(5) 0.042(3) Uani 1 1 d . . .
H86A H 1.6989 0.6143 0.4614 0.050 Uiso 1 1 calc R . .
C87 C 1.6020(7) 0.6729(5) 0.5071(5) 0.040(3) Uani 1 1 d . . .
H87A H 1.6423 0.7143 0.4815 0.048 Uiso 1 1 calc R . .
C88 C 1.5093(7) 0.6723(5) 0.5559(5) 0.031(2) Uani 1 1 d . . .
H88A H 1.4860 0.7136 0.5633 0.037 Uiso 1 1 calc R . .
B1 B 0.6339(18) 0.8979(12) 0.4536(12) 0.095(6) Uiso 1 1 d . . .
F1 F 0.6719(7) 0.9088(4) 0.5047(4) 0.114(3) Uani 1 1 d . A .
F2 F 0.6977(8) 0.9255(5) 0.3970(5) 0.137(4) Uani 1 1 d . A .
F3 F 0.5329(14) 0.9412(9) 0.4715(9) 0.089(6) Uiso 0.50 1 d P A 1
F4 F 0.5765(16) 0.8449(11) 0.4494(11) 0.130(7) Uiso 0.50 1 d P A 1
F3' F 0.5489(19) 0.9388(12) 0.4376(12) 0.128(8) Uiso 0.50 1 d P A 2
F4' F 0.6077(17) 0.8308(11) 0.4929(11) 0.137(7) Uiso 0.50 1 d P A 2
B2 B 1.3070(13) 0.6351(8) 1.0333(8) 0.060(4) Uani 1 1 d . . .
F5 F 1.2276(7) 0.6118(4) 1.0196(4) 0.110(3) Uani 1 1 d . B .
F6 F 1.3444(5) 0.6988(3) 0.9885(3) 0.066(2) Uani 1 1 d . B .
F7 F 1.3904(17) 0.5922(11) 1.0507(11) 0.119(7) Uiso 0.50 1 d P B 1
F8 F 1.2535(13) 0.6432(8) 1.0955(7) 0.078(5) Uiso 0.50 1 d P B 1
F7' F 1.385(2) 0.5829(13) 1.0174(13) 0.155(10) Uiso 0.50 1 d P B 2
F8' F 1.3153(14) 0.6212(8) 1.0935(8) 0.080(5) Uiso 0.50 1 d P B 2
C89 C 1.1981(8) 0.8102(6) 1.0565(6) 0.059(3) Uani 1 1 d . . .
H89A H 1.2358 0.7677 1.0537 0.070 Uiso 1 1 calc R . .
H89B H 1.2533 0.8421 1.0537 0.070 Uiso 1 1 calc R . .
Cl2 Cl 1.1364(2) 0.84862(15) 0.98866(15) 0.0580(8) Uani 1 1 d . . .
Cl3 Cl 1.1017(3) 0.7904(2) 1.13300(18) 0.0937(12) Uani 1 1 d . . .
C90 C 0.4891(9) 0.9124(6) 0.6405(6) 0.065(4) Uani 1 1 d . . .
H90A H 0.4310 0.9421 0.6222 0.078 Uiso 1 1 calc R . .
H90B H 0.5527 0.9154 0.6031 0.078 Uiso 1 1 calc R . .
Cl4 Cl 0.4426(3) 0.82750(16) 0.68015(19) 0.0772(10) Uani 1 1 d . . .
Cl5 Cl 0.5263(3) 0.94171(19) 0.6958(2) 0.0924(12) Uani 1 1 d . . .
C91 C 1.6809(12) 0.5041(6) 0.7856(6) 0.099(5) Uani 1 1 d D . .
H91A H 1.6118 0.4983 0.8200 0.119 Uiso 0.60 1 calc PR C 1
H91B H 1.7381 0.4762 0.8066 0.119 Uiso 0.60 1 calc PR C 1
H91C H 1.7476 0.4782 0.7954 0.119 Uiso 0.40 1 d PR C 2
H91D H 1.6312 0.4997 0.8290 0.119 Uiso 0.40 1 d PR C 2
Cl6 Cl 1.7185(3) 0.58911(19) 0.74672(18) 0.0837(11) Uani 1 1 d D D .
Cl7 Cl 1.6645(7) 0.4792(4) 0.7184(4) 0.107(3) Uiso 0.60 1 d PD D 1
Cl7' Cl 1.6226(10) 0.4615(6) 0.7539(6) 0.109(4) Uiso 0.40 1 d PD D 2
C92 C 1.5189(11) 0.2606(12) 0.9302(9) 0.211(14) Uani 1 1 d D . .
H92A H 1.5678 0.3004 0.9156 0.253 Uiso 1 1 calc R . .
H92B H 1.5393 0.2250 0.9693 0.253 Uiso 1 1 calc R . .
Cl8 Cl 1.3851(4) 0.2874(3) 0.9578(2) 0.141(2) Uani 1 1 d D . .
Cl9 Cl 1.5480(5) 0.2288(4) 0.8690(4) 0.211(3) Uani 1 1 d D . .
C93 C 0.5325(12) 0.8830(6) 0.3083(6) 0.085(4) Uani 1 1 d D . .
H93A H 0.5999 0.8949 0.3161 0.102 Uiso 1 1 calc R . .
H93B H 0.4701 0.9011 0.3340 0.102 Uiso 1 1 calc R . .
Cl10 Cl 0.5214(4) 0.7951(2) 0.3365(2) 0.1358(19) Uani 1 1 d D . .
Cl11 Cl 0.5356(3) 0.9230(2) 0.2229(2) 0.1240(18) Uani 1 1 d D . .
C94 C 0.8418(12) 0.8359(7) 0.2964(13) 0.269(19) Uani 1 1 d D . .
H94A H 0.7842 0.8548 0.3243 0.323 Uiso 1 1 calc R . .
H94B H 0.8180 0.8398 0.2565 0.323 Uiso 1 1 calc R . .
Cl12 Cl 0.8688(7) 0.7506(4) 0.3409(6) 0.322(6) Uani 1 1 d D . .
Cl13 Cl 0.9695(5) 0.8812(4) 0.2731(3) 0.255(5) Uani 1 1 d D . .
C95 C 0.9337(9) 0.9064(6) 0.4704(6) 0.075(4) Uani 1 1 d D . .
H95A H 0.8565 0.9015 0.4957 0.090 Uiso 1 1 calc R . .
H95B H 0.9426 0.9516 0.4333 0.090 Uiso 1 1 calc R . .
Cl14 Cl 0.9671(4) 0.8418(3) 0.4395(3) 0.158(2) Uani 1 1 d D . .
Cl15 Cl 1.0169(3) 0.9025(2) 0.52190(17) 0.0981(14) Uani 1 1 d D . .
O1 O 1.5277(8) 0.5585(5) 0.9224(5) 0.108(3) Uiso 1 1 d . . .
H1 H 1.5464 0.5587 0.9539 0.162 Uiso 1 1 d R . .
H1' H 1.4862 0.5195 0.9279 0.162 Uiso 1 1 d R . .
O2 O 1.1341(11) 0.5275(7) 0.9215(7) 0.053(4) Uiso 0.50 1 d P E 1
H2 H 1.1819 0.4970 0.9221 0.079 Uiso 0.50 1 d PR E 1
C96 C 1.0513(16) 0.5052(11) 0.9745(10) 0.051(6) Uiso 0.50 1 d P . 1
H96A H 0.9897 0.5345 0.9798 0.077 Uiso 0.50 1 d PR . 1
H96B H 1.0429 0.4635 0.9682 0.077 Uiso 0.50 1 d PR . 1
H96C H 1.0959 0.4914 1.0059 0.077 Uiso 0.50 1 d PR . 1
O3 O 1.3635(17) 0.4598(11) 0.9146(11) 0.123(8) Uiso 0.50 1 d PD F 2
H3 H 1.3818 0.4838 0.9329 0.185 Uiso 0.50 1 d PR F 2
C97 C 1.2523(18) 0.4577(15) 0.9265(14) 0.100 Uiso 0.50 1 d PD F 2
H97A H 1.2183 0.4341 0.9737 0.150 Uiso 0.50 1 d PR F 2
H97B H 1.2316 0.4344 0.9006 0.150 Uiso 0.50 1 d PR F 2
H97C H 1.2276 0.5055 0.9119 0.150 Uiso 0.50 1 d PR F 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0275(7) 0.0260(7) 0.0276(7) -0.0149(6) -0.0045(5) -0.0005(5)
Ni2 0.0220(6) 0.0208(7) 0.0246(7) -0.0104(6) -0.0049(5) -0.0015(5)
Ni3 0.0218(6) 0.0195(6) 0.0248(7) -0.0098(5) -0.0063(5) -0.0013(5)
Ni4 0.0190(6) 0.0181(6) 0.0232(7) -0.0078(5) -0.0050(5) -0.0016(5)
Ni5 0.0208(6) 0.0180(6) 0.0251(7) -0.0091(5) -0.0071(5) -0.0001(5)
Ni6 0.0233(6) 0.0196(6) 0.0285(7) -0.0107(6) -0.0069(5) 0.0012(5)
Cl1 0.0357(14) 0.0348(14) 0.0369(14) -0.0233(12) -0.0042(11) 0.0017(11)
N1 0.022(4) 0.031(5) 0.032(5) -0.023(4) -0.003(4) 0.004(4)
N2 0.022(4) 0.028(5) 0.033(5) -0.017(4) -0.003(3) 0.003(3)
N3 0.017(4) 0.029(4) 0.034(5) -0.017(4) -0.004(3) -0.001(3)
N4 0.025(4) 0.014(4) 0.026(4) -0.007(4) 0.000(3) -0.005(3)
N5 0.024(4) 0.019(4) 0.025(4) -0.003(4) -0.003(3) -0.004(3)
N6 0.028(4) 0.017(4) 0.032(5) -0.006(4) -0.006(4) -0.002(3)
N7 0.038(5) 0.024(4) 0.021(4) -0.010(4) -0.008(4) -0.004(4)
N8 0.021(4) 0.013(4) 0.026(4) -0.011(4) -0.005(3) 0.006(3)
N9 0.021(4) 0.030(5) 0.026(4) -0.015(4) -0.006(3) 0.001(3)
N10 0.024(4) 0.022(4) 0.028(4) -0.012(4) -0.007(3) 0.004(3)
N11 0.019(4) 0.028(4) 0.025(4) -0.014(4) -0.009(3) 0.003(3)
N12 0.020(4) 0.022(4) 0.029(4) -0.017(4) -0.004(3) 0.001(3)
N13 0.028(4) 0.023(4) 0.024(4) -0.013(4) -0.001(3) 0.000(3)
N14 0.021(4) 0.023(4) 0.028(4) -0.011(4) -0.005(3) 0.001(3)
N15 0.019(4) 0.022(4) 0.027(4) -0.011(4) 0.001(3) -0.001(3)
N16 0.018(4) 0.018(4) 0.023(4) -0.006(4) -0.001(3) 0.000(3)
N17 0.020(4) 0.027(4) 0.021(4) -0.008(4) -0.009(3) 0.001(3)
N18 0.032(4) 0.020(4) 0.018(4) -0.008(4) -0.007(3) 0.003(3)
N19 0.030(4) 0.025(4) 0.020(4) -0.011(4) 0.000(3) -0.008(4)
N20 0.030(4) 0.023(4) 0.023(4) -0.013(4) -0.009(3) 0.000(4)
N21 0.028(4) 0.022(4) 0.028(5) -0.013(4) -0.007(4) 0.003(3)
N22 0.024(4) 0.021(4) 0.027(4) -0.007(4) -0.013(3) 0.001(3)
N23 0.024(4) 0.027(4) 0.034(5) -0.015(4) -0.012(4) 0.001(3)
N24 0.021(4) 0.023(4) 0.031(4) -0.011(4) -0.008(3) 0.002(3)
C1 0.040(6) 0.031(6) 0.030(6) -0.019(5) -0.006(5) 0.005(5)
C2 0.020(5) 0.052(7) 0.048(7) -0.027(6) -0.007(5) 0.008(5)
C3 0.025(6) 0.043(6) 0.053(7) -0.032(6) -0.003(5) -0.005(5)
C4 0.031(6) 0.033(6) 0.036(6) -0.024(5) -0.002(5) -0.004(5)
C5 0.026(5) 0.030(6) 0.018(5) -0.006(5) 0.000(4) -0.005(4)
C6 0.025(6) 0.036(6) 0.062(7) -0.026(6) -0.001(5) -0.007(5)
C7 0.039(6) 0.036(6) 0.046(7) -0.023(6) -0.004(5) -0.006(5)
C8 0.032(6) 0.023(5) 0.018(5) 0.002(4) -0.007(4) -0.006(4)
C9 0.027(5) 0.026(6) 0.036(6) -0.019(5) -0.006(5) 0.000(4)
C10 0.037(6) 0.026(6) 0.039(6) -0.008(5) 0.003(5) -0.003(5)
C11 0.047(6) 0.019(5) 0.030(6) -0.001(5) -0.003(5) -0.007(5)
C12 0.035(6) 0.022(5) 0.034(6) -0.015(5) -0.005(5) 0.001(5)
C13 0.031(6) 0.023(5) 0.030(6) -0.014(5) -0.005(5) -0.002(4)
C14 0.044(6) 0.021(5) 0.039(6) -0.007(5) -0.001(5) 0.002(5)
C15 0.043(6) 0.021(5) 0.037(6) -0.012(5) -0.008(5) 0.002(5)
C16 0.026(5) 0.018(5) 0.031(6) -0.008(5) -0.002(5) 0.003(4)
C17 0.028(5) 0.020(5) 0.042(6) -0.012(5) -0.008(5) 0.004(4)
C18 0.054(7) 0.030(6) 0.040(6) -0.020(5) -0.022(5) 0.015(5)
C19 0.087(9) 0.027(6) 0.046(7) -0.018(6) -0.007(7) 0.017(6)
C20 0.048(7) 0.030(6) 0.041(7) -0.012(6) -0.002(5) 0.015(5)
C21 0.048(7) 0.031(6) 0.060(8) -0.011(6) -0.024(6) 0.013(5)
C22 0.046(7) 0.039(7) 0.052(7) -0.027(6) -0.023(6) 0.004(5)
C23 0.045(6) 0.032(6) 0.031(6) -0.019(5) 0.008(5) 0.003(5)
C24 0.053(7) 0.023(6) 0.041(7) -0.009(6) -0.011(5) 0.004(5)
C25 0.052(7) 0.030(6) 0.040(6) -0.019(5) -0.014(5) 0.012(5)
C26 0.038(6) 0.025(6) 0.036(6) -0.012(5) -0.018(5) 0.003(4)
C27 0.026(5) 0.025(6) 0.035(6) -0.010(5) -0.008(4) -0.003(4)
C28 0.032(6) 0.033(6) 0.028(6) -0.013(5) -0.004(4) 0.008(5)
C29 0.036(6) 0.039(6) 0.022(5) -0.011(5) -0.005(4) 0.004(5)
C30 0.019(5) 0.023(5) 0.030(6) -0.014(5) -0.004(4) 0.001(4)
C31 0.024(5) 0.021(5) 0.023(5) -0.010(4) -0.006(4) -0.001(4)
C32 0.027(5) 0.029(6) 0.046(6) -0.027(5) -0.010(5) 0.005(4)
C33 0.022(5) 0.042(6) 0.052(7) -0.025(6) -0.014(5) 0.009(5)
C34 0.020(5) 0.032(6) 0.029(5) -0.013(5) -0.012(4) -0.003(4)
C35 0.021(5) 0.029(5) 0.019(5) -0.004(5) -0.004(4) -0.003(4)
C36 0.028(6) 0.048(7) 0.043(6) -0.030(6) -0.015(5) 0.001(5)
C37 0.033(6) 0.027(6) 0.051(7) -0.025(5) -0.017(5) 0.007(5)
C38 0.026(5) 0.034(6) 0.027(5) -0.017(5) -0.006(4) -0.004(4)
C39 0.031(5) 0.026(5) 0.039(6) -0.020(5) -0.014(5) 0.009(5)
C40 0.023(5) 0.032(6) 0.038(6) -0.020(5) -0.010(4) 0.006(4)
C41 0.034(6) 0.028(6) 0.056(7) -0.021(6) -0.021(5) 0.011(5)
C42 0.060(7) 0.025(6) 0.067(8) -0.035(6) -0.018(6) 0.004(5)
C43 0.056(7) 0.028(6) 0.063(8) -0.021(6) -0.009(6) -0.017(5)
C44 0.034(6) 0.036(6) 0.046(7) -0.025(6) -0.005(5) -0.002(5)
C45 0.035(6) 0.037(6) 0.035(6) -0.019(5) -0.005(5) 0.008(5)
C46 0.042(6) 0.041(6) 0.036(6) -0.024(5) -0.011(5) -0.001(5)
C47 0.034(6) 0.043(6) 0.042(6) -0.022(6) -0.011(5) -0.010(5)
C48 0.030(6) 0.038(6) 0.038(6) -0.020(5) -0.009(5) -0.001(5)
C49 0.035(6) 0.030(6) 0.027(5) -0.010(5) -0.012(5) 0.000(5)
C50 0.027(6) 0.040(6) 0.055(7) -0.028(6) -0.007(5) -0.007(5)
C51 0.029(6) 0.031(6) 0.050(7) -0.023(5) -0.011(5) 0.006(5)
C52 0.031(6) 0.018(5) 0.036(6) -0.012(5) -0.015(5) 0.000(4)
C53 0.016(5) 0.028(5) 0.022(5) -0.010(5) -0.003(4) -0.003(4)
C54 0.029(5) 0.025(5) 0.037(6) -0.014(5) -0.008(5) -0.001(4)
C55 0.020(5) 0.020(5) 0.039(6) -0.002(5) -0.001(4) -0.005(4)
C56 0.027(5) 0.026(5) 0.023(5) -0.011(5) -0.004(4) 0.004(4)
C57 0.019(5) 0.018(5) 0.026(5) -0.009(4) -0.010(4) 0.000(4)
C58 0.021(5) 0.020(5) 0.028(5) -0.002(4) -0.005(4) -0.006(4)
C59 0.017(5) 0.028(5) 0.029(5) -0.016(5) -0.007(4) 0.002(4)
C60 0.017(5) 0.025(5) 0.029(6) -0.004(5) -0.010(4) 0.006(4)
C61 0.028(5) 0.019(5) 0.035(6) -0.011(5) -0.008(5) -0.003(4)
C62 0.028(5) 0.046(6) 0.033(6) -0.021(5) -0.014(5) 0.003(5)
C63 0.047(7) 0.033(6) 0.050(7) -0.024(6) 0.002(6) 0.000(5)
C64 0.063(8) 0.038(6) 0.027(6) -0.015(5) -0.010(6) 0.000(6)
C65 0.048(7) 0.031(6) 0.034(6) -0.005(5) -0.013(5) -0.011(5)
C66 0.039(6) 0.022(5) 0.030(6) -0.010(5) -0.012(5) 0.007(4)
C67 0.036(6) 0.034(6) 0.026(6) -0.016(5) -0.003(5) -0.003(5)
C68 0.058(7) 0.045(7) 0.024(6) -0.019(6) 0.000(5) -0.008(6)
C69 0.055(7) 0.034(6) 0.033(6) -0.014(5) -0.010(5) -0.003(5)
C70 0.035(6) 0.031(6) 0.030(6) -0.008(5) -0.005(5) 0.003(5)
C71 0.032(6) 0.025(5) 0.032(6) -0.015(5) -0.008(5) -0.003(4)
C72 0.053(7) 0.037(6) 0.025(6) -0.007(5) -0.011(5) 0.005(5)
C73 0.046(6) 0.030(6) 0.032(6) -0.010(5) -0.014(5) 0.008(5)
C74 0.032(6) 0.031(6) 0.037(6) -0.010(5) -0.013(5) -0.008(5)
C75 0.034(6) 0.019(5) 0.030(6) -0.005(5) -0.012(5) -0.007(4)
C76 0.032(6) 0.025(5) 0.027(5) -0.004(5) -0.008(4) -0.002(4)
C77 0.038(6) 0.035(6) 0.039(6) -0.013(5) -0.021(5) 0.009(5)
C78 0.028(5) 0.025(5) 0.038(6) -0.015(5) -0.014(5) 0.003(4)
C79 0.023(5) 0.018(5) 0.032(6) -0.007(5) -0.017(4) 0.000(4)
C80 0.026(6) 0.040(6) 0.052(7) -0.022(6) -0.020(5) 0.004(5)
C81 0.020(5) 0.038(6) 0.041(6) -0.017(5) -0.013(4) 0.008(4)
C82 0.022(5) 0.013(5) 0.032(6) -0.005(4) -0.010(4) -0.001(4)
C83 0.023(5) 0.031(6) 0.028(5) -0.019(5) -0.010(4) 0.009(4)
C84 0.037(6) 0.032(6) 0.055(7) -0.020(6) -0.008(5) 0.005(5)
C85 0.030(6) 0.043(7) 0.068(8) -0.037(6) -0.009(6) 0.020(5)
C86 0.030(6) 0.051(7) 0.043(7) -0.019(6) -0.005(5) 0.002(5)
C87 0.025(6) 0.046(7) 0.048(7) -0.016(6) -0.006(5) -0.006(5)
C88 0.034(6) 0.026(6) 0.040(6) -0.013(5) -0.021(5) 0.008(5)
F1 0.098(6) 0.096(7) 0.103(7) 0.004(5) -0.010(5) -0.002(5)
F2 0.137(8) 0.111(8) 0.144(9) -0.054(7) 0.028(7) -0.053(6)
B2 0.058(10) 0.073(11) 0.065(11) -0.039(10) -0.024(8) 0.004(9)
F5 0.120(7) 0.092(6) 0.085(6) 0.036(5) -0.053(5) -0.064(5)
F6 0.093(5) 0.057(4) 0.042(4) -0.005(4) -0.013(3) -0.040(4)
C89 0.042(7) 0.058(8) 0.083(9) -0.033(7) -0.021(6) 0.013(6)
Cl2 0.0517(18) 0.062(2) 0.069(2) -0.0321(17) -0.0181(15) 0.0071(15)
Cl3 0.097(3) 0.100(3) 0.072(3) -0.025(2) -0.015(2) 0.012(2)
C90 0.036(7) 0.067(9) 0.095(10) -0.029(8) -0.017(6) -0.009(6)
Cl4 0.062(2) 0.053(2) 0.109(3) -0.017(2) -0.0265(19) -0.0007(16)
Cl5 0.059(2) 0.084(3) 0.155(4) -0.062(3) -0.039(2) 0.0195(19)
C91 0.093(11) 0.080(11) 0.115(13) -0.027(10) -0.016(10) -0.017(9)
Cl6 0.058(2) 0.092(3) 0.088(3) -0.014(2) -0.0240(19) -0.0034(19)
C92 0.040(10) 0.44(4) 0.110(16) -0.07(2) 0.006(10) -0.035(16)
Cl8 0.170(5) 0.164(5) 0.087(3) -0.005(3) -0.055(3) -0.099(4)
Cl9 0.129(5) 0.317(10) 0.251(8) -0.172(8) -0.083(5) 0.091(6)
C93 0.095(11) 0.080(11) 0.073(10) -0.023(9) -0.013(8) -0.015(8)
Cl10 0.186(5) 0.065(3) 0.123(4) -0.031(3) 0.005(3) 0.027(3)
Cl11 0.105(3) 0.135(4) 0.108(3) 0.002(3) -0.030(3) -0.072(3)
C94 0.123(17) 0.072(14) 0.41(4) 0.032(19) 0.08(2) 0.057(13)
Cl12 0.234(9) 0.173(8) 0.59(2) -0.208(11) -0.041(10) -0.019(7)
Cl13 0.143(5) 0.308(9) 0.179(6) 0.115(6) -0.085(4) -0.117(6)
C95 0.047(8) 0.090(11) 0.067(9) -0.017(8) -0.006(6) 0.022(7)
Cl14 0.119(4) 0.178(5) 0.191(6) -0.114(5) 0.002(4) 0.011(4)
Cl15 0.066(2) 0.144(4) 0.056(2) -0.011(2) -0.0069(18) -0.001(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N7 2.107(7) . ?
Ni1 N19 2.129(7) . ?
Ni1 N13 2.153(7) . ?
Ni1 N1 2.157(7) . ?
Ni1 Ni2 2.3341(16) . ?
Ni1 Cl1 2.389(2) . ?
Ni2 N8 2.014(7) . ?
Ni2 N20 2.028(7) . ?
Ni2 N14 2.043(7) . ?
Ni2 N2 2.046(7) . ?
Ni2 Ni3 2.3368(15) . ?
Ni3 N21 1.889(7) . ?
Ni3 N3 1.897(7) . ?
Ni3 N9 1.898(7) . ?
Ni3 N15 1.905(7) . ?
Ni3 Ni4 2.3167(15) . ?
Ni4 N22 1.903(7) . ?
Ni4 N16 1.909(7) . ?
Ni4 N10 1.917(7) . ?
Ni4 N4 1.918(6) . ?
Ni4 Ni5 2.3088(15) . ?
Ni5 N11 1.899(7) . ?
Ni5 N23 1.905(7) . ?
Ni5 N17 1.907(7) . ?
Ni5 N5 1.907(7) . ?
Ni5 Ni6 2.3526(15) . ?
Ni6 N6 1.906(7) . ?
Ni6 N24 1.909(7) . ?
Ni6 N12 1.915(7) . ?
Ni6 N18 1.916(7) . ?
N1 C1 1.321(10) . ?
N1 C5 1.362(10) . ?
N2 C8 1.326(11) . ?
N2 C5 1.362(10) . ?
N3 C9 1.376(10) . ?
N3 C8 1.380(11) . ?
N4 C13 1.356(10) . ?
N4 C9 1.357(10) . ?
N5 C16 1.375(10) . ?
N5 C13 1.385(10) . ?
N6 C16 1.330(10) . ?
N6 C17 1.428(10) . ?
N7 C23 1.338(11) . ?
N7 C27 1.376(11) . ?
N8 C30 1.345(10) . ?
N8 C27 1.390(10) . ?
N9 C30 1.387(10) . ?
N9 C31 1.388(10) . ?
N10 C31 1.359(10) . ?
N10 C35 1.376(10) . ?
N11 C35 1.354(10) . ?
N11 C38 1.375(10) . ?
N12 C38 1.321(10) . ?
N12 C39 1.428(10) . ?
N13 C45 1.326(11) . ?
N13 C49 1.382(11) . ?
N14 C52 1.347(10) . ?
N14 C49 1.366(10) . ?
N15 C52 1.356(10) . ?
N15 C53 1.373(10) . ?
N16 C57 1.362(10) . ?
N16 C53 1.367(10) . ?
N17 C57 1.364(10) . ?
N17 C60 1.385(11) . ?
N18 C60 1.323(10) . ?
N18 C61 1.432(11) . ?
N19 C67 1.338(10) . ?
N19 C71 1.354(11) . ?
N20 C74 1.356(11) . ?
N20 C71 1.372(11) . ?
N21 C74 1.362(11) . ?
N21 C75 1.372(11) . ?
N22 C75 1.360(11) . ?
N22 C79 1.384(10) . ?
N23 C79 1.361(10) . ?
N23 C82 1.374(10) . ?
N24 C82 1.341(10) . ?
N24 C83 1.427(10) . ?
C1 C2 1.397(12) . ?
C2 C3 1.339(12) . ?
C3 C4 1.405(12) . ?
C4 C6 1.409(12) . ?
C4 C5 1.413(12) . ?
C6 C7 1.342(12) . ?
C7 C8 1.430(12) . ?
C9 C10 1.395(12) . ?
C10 C11 1.409(12) . ?
C11 C12 1.410(12) . ?
C12 C13 1.374(12) . ?
C12 C14 1.415(12) . ?
C14 C15 1.346(12) . ?
C15 C16 1.431(12) . ?
C17 C22 1.394(13) . ?
C17 C18 1.403(12) . ?
C18 C19 1.381(13) . ?
C19 C20 1.362(14) . ?
C20 C21 1.375(13) . ?
C21 C22 1.392(13) . ?
C23 C24 1.369(13) . ?
C24 C25 1.365(13) . ?
C25 C26 1.393(12) . ?
C26 C27 1.392(12) . ?
C26 C28 1.444(12) . ?
C28 C29 1.349(12) . ?
C29 C30 1.413(12) . ?
C31 C32 1.412(12) . ?
C32 C33 1.349(12) . ?
C33 C34 1.416(12) . ?
C34 C35 1.393(11) . ?
C34 C36 1.449(12) . ?
C36 C37 1.350(12) . ?
C37 C38 1.448(12) . ?
C39 C40 1.400(12) . ?
C39 C44 1.405(13) . ?
C40 C41 1.389(12) . ?
C41 C42 1.386(13) . ?
C42 C43 1.384(13) . ?
C43 C44 1.370(12) . ?
C45 C46 1.396(12) . ?
C46 C47 1.358(12) . ?
C47 C48 1.395(12) . ?
C48 C49 1.399(12) . ?
C48 C50 1.444(12) . ?
C50 C51 1.366(12) . ?
C51 C52 1.434(12) . ?
C53 C54 1.407(12) . ?
C54 C55 1.384(12) . ?
C55 C56 1.418(12) . ?
C56 C57 1.399(11) . ?
C56 C58 1.417(11) . ?
C58 C59 1.343(11) . ?
C59 C60 1.426(11) . ?
C61 C66 1.366(12) . ?
C61 C62 1.401(12) . ?
C62 C63 1.393(12) . ?
C63 C64 1.348(14) . ?
C64 C65 1.377(13) . ?
C65 C66 1.370(12) . ?
C67 C68 1.390(13) . ?
C68 C69 1.366(13) . ?
C69 C70 1.402(13) . ?
C70 C71 1.391(12) . ?
C70 C72 1.427(13) . ?
C72 C73 1.366(12) . ?
C73 C74 1.436(13) . ?
C75 C76 1.407(12) . ?
C76 C77 1.376(12) . ?
C77 C78 1.418(12) . ?
C78 C79 1.384(11) . ?
C78 C80 1.417(12) . ?
C80 C81 1.356(12) . ?
C81 C82 1.436(12) . ?
C83 C88 1.394(12) . ?
C83 C84 1.398(12) . ?
C84 C85 1.386(13) . ?
C85 C86 1.372(13) . ?
C86 C87 1.373(13) . ?
C87 C88 1.382(12) . ?
B1 F2 1.27(2) . ?
B1 F3' 1.35(3) . ?
B1 F4' 1.37(3) . ?
B1 F4 1.43(3) . ?
B1 F1 1.45(2) . ?
B1 F3 1.56(3) . ?
B2 F8' 1.301(19) . ?
B2 F5 1.312(15) . ?
B2 F7 1.36(2) . ?
B2 F6 1.371(16) . ?
B2 F8 1.45(2) . ?
B2 F7' 1.49(3) . ?
C89 Cl3 1.756(11) . ?
C89 Cl2 1.775(11) . ?
C90 Cl4 1.746(11) . ?
C90 Cl5 1.754(12) . ?
C91 Cl7' 1.653(13) . ?
C91 Cl6 1.717(11) . ?
C91 Cl7 1.834(13) . ?
C92 Cl9 1.688(15) . ?
C92 Cl8 1.770(13) . ?
C93 Cl10 1.717(11) . ?
C93 Cl11 1.767(11) . ?
C94 Cl12 1.742(14) . ?
C94 Cl13 1.814(15) . ?
C95 Cl14 1.719(11) . ?
C95 Cl15 1.733(11) . ?
O2 C96 1.33(2) . ?
C96 C96 1.47(4) 2_767 ?
O3 C97 1.371(10) . ?

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
N7 Ni1 N19 169.5(3) . . ?
N7 Ni1 N13 87.8(3) . . ?
N19 Ni1 N13 91.7(3) . . ?
N7 Ni1 N1 87.3(3) . . ?
N19 Ni1 N1 91.2(3) . . ?
N13 Ni1 N1 168.2(3) . . ?
N7 Ni1 Ni2 85.4(2) . . ?
N19 Ni1 Ni2 84.12(19) . . ?
N13 Ni1 Ni2 84.71(19) . . ?
N1 Ni1 Ni2 84.16(19) . . ?
N7 Ni1 Cl1 95.5(2) . . ?
N19 Ni1 Cl1 95.0(2) . . ?
N13 Ni1 Cl1 95.4(2) . . ?
N1 Ni1 Cl1 95.84(19) . . ?
Ni2 Ni1 Cl1 179.11(9) . . ?
N8 Ni2 N20 173.2(3) . . ?
N8 Ni2 N14 90.5(3) . . ?
N20 Ni2 N14 90.2(3) . . ?
N8 Ni2 N2 87.5(3) . . ?
N20 Ni2 N2 90.8(3) . . ?
N14 Ni2 N2 171.4(3) . . ?
N8 Ni2 Ni1 93.07(19) . . ?
N20 Ni2 Ni1 93.6(2) . . ?
N14 Ni2 Ni1 94.2(2) . . ?
N2 Ni2 Ni1 94.3(2) . . ?
N8 Ni2 Ni3 86.62(19) . . ?
N20 Ni2 Ni3 86.7(2) . . ?
N14 Ni2 Ni3 86.1(2) . . ?
N2 Ni2 Ni3 85.4(2) . . ?
Ni1 Ni2 Ni3 179.51(7) . . ?
N21 Ni3 N3 90.2(3) . . ?
N21 Ni3 N9 177.6(3) . . ?
N3 Ni3 N9 89.4(3) . . ?
N21 Ni3 N15 89.7(3) . . ?
N3 Ni3 N15 177.2(3) . . ?
N9 Ni3 N15 90.7(3) . . ?
N21 Ni3 Ni4 88.9(2) . . ?
N3 Ni3 Ni4 88.7(2) . . ?
N9 Ni3 Ni4 88.7(2) . . ?
N15 Ni3 Ni4 88.5(2) . . ?
N21 Ni3 Ni2 91.3(2) . . ?
N3 Ni3 Ni2 91.6(2) . . ?
N9 Ni3 Ni2 91.1(2) . . ?
N15 Ni3 Ni2 91.2(2) . . ?
Ni4 Ni3 Ni2 179.64(7) . . ?
N22 Ni4 N16 90.0(3) . . ?
N22 Ni4 N10 179.0(3) . . ?
N16 Ni4 N10 90.4(3) . . ?
N22 Ni4 N4 90.1(3) . . ?
N16 Ni4 N4 179.7(3) . . ?
N10 Ni4 N4 89.5(3) . . ?
N22 Ni4 Ni5 90.5(2) . . ?
N16 Ni4 Ni5 90.1(2) . . ?
N10 Ni4 Ni5 90.4(2) . . ?
N4 Ni4 Ni5 90.2(2) . . ?
N22 Ni4 Ni3 89.5(2) . . ?
N16 Ni4 Ni3 89.8(2) . . ?
N10 Ni4 Ni3 89.6(2) . . ?
N4 Ni4 Ni3 89.9(2) . . ?
Ni5 Ni4 Ni3 179.91(9) . . ?
N11 Ni5 N23 177.7(3) . . ?
N11 Ni5 N17 90.8(3) . . ?
N23 Ni5 N17 89.6(3) . . ?
N11 Ni5 N5 89.5(3) . . ?
N23 Ni5 N5 90.0(3) . . ?
N17 Ni5 N5 178.3(3) . . ?
N11 Ni5 Ni4 88.7(2) . . ?
N23 Ni5 Ni4 89.1(2) . . ?
N17 Ni5 Ni4 89.2(2) . . ?
N5 Ni5 Ni4 89.2(2) . . ?
N11 Ni5 Ni6 91.8(2) . . ?
N23 Ni5 Ni6 90.5(2) . . ?
N17 Ni5 Ni6 90.9(2) . . ?
N5 Ni5 Ni6 90.7(2) . . ?
Ni4 Ni5 Ni6 179.54(7) . . ?
N6 Ni6 N24 91.0(3) . . ?
N6 Ni6 N12 88.8(3) . . ?
N24 Ni6 N12 172.7(3) . . ?
N6 Ni6 N18 173.6(3) . . ?
N24 Ni6 N18 89.4(3) . . ?
N12 Ni6 N18 90.0(3) . . ?
N6 Ni6 Ni5 86.9(2) . . ?
N24 Ni6 Ni5 86.9(2) . . ?
N12 Ni6 Ni5 85.7(2) . . ?
N18 Ni6 Ni5 86.7(2) . . ?
C1 N1 C5 117.0(8) . . ?
C1 N1 Ni1 120.1(6) . . ?
C5 N1 Ni1 122.9(6) . . ?
C8 N2 C5 120.4(8) . . ?
C8 N2 Ni2 120.9(6) . . ?
C5 N2 Ni2 117.0(6) . . ?
C9 N3 C8 122.4(7) . . ?
C9 N3 Ni3 119.8(6) . . ?
C8 N3 Ni3 117.4(6) . . ?
C13 N4 C9 120.3(7) . . ?
C13 N4 Ni4 119.9(6) . . ?
C9 N4 Ni4 119.7(6) . . ?
C16 N5 C13 121.0(7) . . ?
C16 N5 Ni5 118.1(6) . . ?
C13 N5 Ni5 120.7(6) . . ?
C16 N6 C17 117.5(7) . . ?
C16 N6 Ni6 122.0(6) . . ?
C17 N6 Ni6 120.1(6) . . ?
C23 N7 C27 115.1(8) . . ?
C23 N7 Ni1 121.4(6) . . ?
C27 N7 Ni1 123.2(6) . . ?
C30 N8 C27 118.6(7) . . ?
C30 N8 Ni2 121.5(6) . . ?
C27 N8 Ni2 119.7(6) . . ?
C30 N9 C31 121.5(7) . . ?
C30 N9 Ni3 120.1(6) . . ?
C31 N9 Ni3 118.1(6) . . ?
C31 N10 C35 119.9(7) . . ?
C31 N10 Ni4 120.4(6) . . ?
C35 N10 Ni4 118.2(6) . . ?
C35 N11 C38 120.7(7) . . ?
C35 N11 Ni5 122.4(6) . . ?
C38 N11 Ni5 116.8(6) . . ?
C38 N12 C39 120.1(7) . . ?
C38 N12 Ni6 123.1(6) . . ?
C39 N12 Ni6 116.3(5) . . ?
C45 N13 C49 116.1(8) . . ?
C45 N13 Ni1 120.3(6) . . ?
C49 N13 Ni1 123.4(6) . . ?
C52 N14 C49 120.1(7) . . ?
C52 N14 Ni2 120.2(6) . . ?
C49 N14 Ni2 118.9(6) . . ?
C52 N15 C53 121.6(7) . . ?
C52 N15 Ni3 119.1(6) . . ?
C53 N15 Ni3 119.3(6) . . ?
C57 N16 C53 119.8(7) . . ?
C57 N16 Ni4 119.5(6) . . ?
C53 N16 Ni4 120.3(6) . . ?
C57 N17 C60 121.5(7) . . ?
C57 N17 Ni5 120.9(6) . . ?
C60 N17 Ni5 117.6(6) . . ?
C60 N18 C61 118.9(7) . . ?
C60 N18 Ni6 121.9(6) . . ?
C61 N18 Ni6 119.0(5) . . ?
C67 N19 C71 116.4(8) . . ?
C67 N19 Ni1 119.0(6) . . ?
C71 N19 Ni1 124.6(6) . . ?
C74 N20 C71 121.1(8) . . ?
C74 N20 Ni2 119.2(6) . . ?
C71 N20 Ni2 119.3(6) . . ?
C74 N21 C75 121.8(8) . . ?
C74 N21 Ni3 119.1(6) . . ?
C75 N21 Ni3 119.1(6) . . ?
C75 N22 C79 120.4(7) . . ?
C75 N22 Ni4 120.2(6) . . ?
C79 N22 Ni4 118.9(6) . . ?
C79 N23 C82 120.1(7) . . ?
C79 N23 Ni5 121.3(6) . . ?
C82 N23 Ni5 118.6(6) . . ?
C82 N24 C83 118.8(7) . . ?
C82 N24 Ni6 122.3(6) . . ?
C83 N24 Ni6 118.3(6) . . ?
N1 C1 C2 124.6(9) . . ?
C3 C2 C1 119.5(9) . . ?
C2 C3 C4 118.3(9) . . ?
C3 C4 C6 123.7(9) . . ?
C3 C4 C5 119.4(8) . . ?
C6 C4 C5 116.8(9) . . ?
N1 C5 N2 117.4(8) . . ?
N1 C5 C4 121.1(8) . . ?
N2 C5 C4 121.5(8) . . ?
C7 C6 C4 121.2(9) . . ?
C6 C7 C8 119.3(9) . . ?
N2 C8 N3 116.4(8) . . ?
N2 C8 C7 120.6(8) . . ?
N3 C8 C7 122.8(8) . . ?
N4 C9 N3 116.8(8) . . ?
N4 C9 C10 120.8(8) . . ?
N3 C9 C10 122.2(8) . . ?
C9 C10 C11 118.6(9) . . ?
C12 C11 C10 119.8(9) . . ?
C13 C12 C11 118.0(8) . . ?
C13 C12 C14 118.9(8) . . ?
C11 C12 C14 123.0(9) . . ?
N4 C13 C12 122.4(8) . . ?
N4 C13 N5 116.8(8) . . ?
C12 C13 N5 120.8(8) . . ?
C15 C14 C12 120.1(9) . . ?
C14 C15 C16 121.2(9) . . ?
N6 C16 N5 118.2(8) . . ?
N6 C16 C15 123.9(8) . . ?
N5 C16 C15 117.7(8) . . ?
C22 C17 C18 118.5(9) . . ?
C22 C17 N6 120.4(8) . . ?
C18 C17 N6 121.1(8) . . ?
C19 C18 C17 119.2(10) . . ?
C20 C19 C18 122.1(10) . . ?
C19 C20 C21 119.5(10) . . ?
C20 C21 C22 120.0(10) . . ?
C21 C22 C17 120.6(9) . . ?
N7 C23 C24 125.7(9) . . ?
C25 C24 C23 119.0(10) . . ?
C24 C25 C26 118.5(10) . . ?
C25 C26 C27 119.2(9) . . ?
C25 C26 C28 122.8(9) . . ?
C27 C26 C28 117.9(8) . . ?
N7 C27 N8 114.9(8) . . ?
N7 C27 C26 122.5(8) . . ?
N8 C27 C26 122.6(8) . . ?
C29 C28 C26 117.9(9) . . ?
C28 C29 C30 122.4(9) . . ?
N8 C30 N9 115.8(8) . . ?
N8 C30 C29 120.6(8) . . ?
N9 C30 C29 123.2(8) . . ?
N10 C31 N9 114.9(7) . . ?
N10 C31 C32 120.8(8) . . ?
N9 C31 C32 124.2(8) . . ?
C33 C32 C31 119.9(8) . . ?
C32 C33 C34 119.8(9) . . ?
C35 C34 C33 119.2(8) . . ?
C35 C34 C36 117.3(8) . . ?
C33 C34 C36 123.3(8) . . ?
N11 C35 N10 116.7(7) . . ?
N11 C35 C34 123.0(8) . . ?
N10 C35 C34 120.4(8) . . ?
C37 C36 C34 119.4(9) . . ?
C36 C37 C38 121.3(9) . . ?
N12 C38 N11 118.8(8) . . ?
N12 C38 C37 123.0(8) . . ?
N11 C38 C37 118.2(8) . . ?
C40 C39 C44 119.9(8) . . ?
C40 C39 N12 119.8(8) . . ?
C44 C39 N12 120.1(8) . . ?
C41 C40 C39 119.6(9) . . ?
C42 C41 C40 120.1(9) . . ?
C43 C42 C41 119.9(9) . . ?
C44 C43 C42 121.2(10) . . ?
C43 C44 C39 119.3(9) . . ?
N13 C45 C46 124.8(9) . . ?
C47 C46 C45 119.5(9) . . ?
C46 C47 C48 117.9(9) . . ?
C47 C48 C49 120.1(9) . . ?
C47 C48 C50 123.2(9) . . ?
C49 C48 C50 116.7(8) . . ?
N14 C49 N13 115.9(8) . . ?
N14 C49 C48 122.5(8) . . ?
N13 C49 C48 121.5(8) . . ?
C51 C50 C48 120.6(9) . . ?
C50 C51 C52 118.9(9) . . ?
N14 C52 N15 116.8(8) . . ?
N14 C52 C51 120.9(8) . . ?
N15 C52 C51 122.1(8) . . ?
N16 C53 N15 115.8(7) . . ?
N16 C53 C54 120.7(8) . . ?
N15 C53 C54 123.5(8) . . ?
C55 C54 C53 119.3(8) . . ?
C54 C55 C56 120.4(8) . . ?
C57 C56 C58 118.0(8) . . ?
C57 C56 C55 117.4(8) . . ?
C58 C56 C55 124.7(8) . . ?
N16 C57 N17 117.2(7) . . ?
N16 C57 C56 122.4(8) . . ?
N17 C57 C56 120.4(8) . . ?
C59 C58 C56 121.5(8) . . ?
C58 C59 C60 120.0(8) . . ?
N18 C60 N17 118.5(8) . . ?
N18 C60 C59 122.9(8) . . ?
N17 C60 C59 118.3(8) . . ?
C66 C61 C62 120.0(9) . . ?
C66 C61 N18 119.3(8) . . ?
C62 C61 N18 120.6(8) . . ?
C63 C62 C61 118.3(9) . . ?
C64 C63 C62 121.1(10) . . ?
C63 C64 C65 119.9(10) . . ?
C66 C65 C64 120.5(10) . . ?
C61 C66 C65 120.1(9) . . ?
N19 C67 C68 123.9(9) . . ?
C69 C68 C67 118.9(9) . . ?
C68 C69 C70 119.2(10) . . ?
C71 C70 C69 117.8(9) . . ?
C71 C70 C72 118.6(9) . . ?
C69 C70 C72 123.6(9) . . ?
N19 C71 N20 115.0(8) . . ?
N19 C71 C70 123.8(8) . . ?
N20 C71 C70 121.3(8) . . ?
C73 C72 C70 119.5(9) . . ?
C72 C73 C74 120.4(9) . . ?
N20 C74 N21 117.8(8) . . ?
N20 C74 C73 119.1(9) . . ?
N21 C74 C73 122.8(9) . . ?
N22 C75 N21 116.4(8) . . ?
N22 C75 C76 119.1(8) . . ?
N21 C75 C76 124.4(8) . . ?
C77 C76 C75 121.1(9) . . ?
C76 C77 C78 119.6(9) . . ?
C79 C78 C80 119.4(9) . . ?
C79 C78 C77 117.9(8) . . ?
C80 C78 C77 122.6(9) . . ?
N23 C79 N22 117.0(7) . . ?
N23 C79 C78 121.1(8) . . ?
N22 C79 C78 121.9(8) . . ?
C81 C80 C78 119.6(9) . . ?
C80 C81 C82 119.8(9) . . ?
N24 C82 N23 117.6(7) . . ?
N24 C82 C81 122.7(8) . . ?
N23 C82 C81 119.6(8) . . ?
C88 C83 C84 118.6(9) . . ?
C88 C83 N24 119.3(8) . . ?
C84 C83 N24 121.7(8) . . ?
C85 C84 C83 119.6(9) . . ?
C86 C85 C84 121.0(9) . . ?
C85 C86 C87 120.0(9) . . ?
C86 C87 C88 120.1(9) . . ?
C87 C88 C83 120.7(9) . . ?
F2 B1 F3' 94(2) . . ?
F2 B1 F4' 132(2) . . ?
F3' B1 F4' 115(2) . . ?
F2 B1 F4 106.3(19) . . ?
F3' B1 F4 86.0(18) . . ?
F4' B1 F4 45.0(12) . . ?
F2 B1 F1 111.1(17) . . ?
F3' B1 F1 112(2) . . ?
F4' B1 F1 92.0(18) . . ?
F4 B1 F1 136(2) . . ?
F2 B1 F3 116.1(18) . . ?
F3' B1 F3 29.0(12) . . ?
F4' B1 F3 106.3(18) . . ?
F4 B1 F3 97.5(17) . . ?
F1 B1 F3 85.9(14) . . ?
F8' B2 F5 123.2(15) . . ?
F8' B2 F7 65.2(13) . . ?
F5 B2 F7 119.1(16) . . ?
F8' B2 F6 115.2(13) . . ?
F5 B2 F6 113.6(12) . . ?
F7 B2 F6 111.6(15) . . ?
F8' B2 F8 36.5(9) . . ?
F5 B2 F8 102.1(13) . . ?
F7 B2 F8 101.4(16) . . ?
F6 B2 F8 106.9(12) . . ?
F8' B2 F7' 98.3(17) . . ?
F5 B2 F7' 92.5(15) . . ?
F7 B2 F7' 34.9(12) . . ?
F6 B2 F7' 108.1(14) . . ?
F8 B2 F7' 132.3(18) . . ?
Cl3 C89 Cl2 111.6(6) . . ?
Cl4 C90 Cl5 111.1(7) . . ?
Cl7' C91 Cl6 124.4(9) . . ?
Cl7' C91 Cl7 26.0(5) . . ?
Cl6 C91 Cl7 104.1(7) . . ?
Cl9 C92 Cl8 120.4(10) . . ?
Cl10 C93 Cl11 112.7(7) . . ?
Cl12 C94 Cl13 105.2(9) . . ?
Cl14 C95 Cl15 109.9(6) . . ?
O2 C96 C96 167(3) . 2_767 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.812
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.170