# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'ProfD Ji-Chang Xiao'
_publ_contact_author_email       JCHXIAO@MAIL.SIOC.AC.CN

_publ_section_title              
;
Synthesis and Reactions of the First Fluoroalkylated
Ni(II) N-Confused Porphyrins
;
loop_
_publ_author_name
'Ji-Chang Xiao.'
'Qing Yun Chen.'
'Yu Cheng Gu.'
'Hua Wei Jiang.'

# Attachment 'cd27180.cif'

data_cd27180
_database_code_depnum_ccdc_archive 'CCDC 689873'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H29 Cl3 F8 N4 Ni'
_chemical_formula_weight         990.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.3724(16)
_cell_length_b                   14.584(2)
_cell_length_c                   14.714(2)
_cell_angle_alpha                63.602(3)
_cell_angle_beta                 77.491(3)
_cell_angle_gamma                85.060(3)
_cell_volume                     2133.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1247
_cell_measurement_theta_min      4.490
_cell_measurement_theta_max      47.527

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.75332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11252
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_sigmaI/netI    0.1914
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7808
_reflns_number_gt                2785
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.1241P)^2^+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7808
_refine_ls_number_parameters     647
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.0906
_refine_ls_wR_factor_ref         0.2551
_refine_ls_wR_factor_gt          0.2163
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_restrained_S_all      0.847
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.006

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
Ni Ni 0.93483(8) -0.03512(7) 0.72570(7) 0.0588(4) Uani 1 1 d . . .
Cl1 Cl 1.0858(12) 0.4852(8) 0.7379(10) 0.118(4) Uani 0.578(11) 1 d PU A 1
Cl2 Cl 0.7132(7) -0.0028(6) 0.1291(7) 0.228(4) Uiso 1 1 d D . .
Cl3 Cl 0.9139(8) 0.1124(6) 0.0225(7) 0.228(3) Uiso 1 1 d D . .
Cl1' Cl 1.009(2) 0.4807(15) 0.7710(15) 0.113(8) Uani 0.422(11) 1 d PU A 2
F1 F 0.9045(5) 0.1344(4) 0.7787(4) 0.1007(16) Uani 1 1 d D . .
F2 F 1.0899(4) 0.1309(4) 0.7084(4) 0.1003(16) Uani 1 1 d D . .
F3 F 1.0947(11) 0.3066(10) 0.5650(10) 0.106(4) Uani 0.578(11) 1 d PDU A 1
F4 F 0.9084(15) 0.3287(9) 0.5864(13) 0.110(5) Uani 0.578(11) 1 d PDU A 1
F5 F 1.0867(18) 0.2739(16) 0.7678(15) 0.130(7) Uani 0.578(11) 1 d PDU A 1
F6 F 0.8961(13) 0.3199(11) 0.7745(10) 0.135(6) Uani 0.578(11) 1 d PDU A 1
F7 F 1.1405(17) 0.4485(16) 0.622(2) 0.139(8) Uani 0.578(11) 1 d PDU A 1
F8 F 0.9443(14) 0.4914(8) 0.6125(11) 0.122(5) Uani 0.578(11) 1 d PDU A 1
F3' F 1.016(3) 0.3259(13) 0.5449(12) 0.120(7) Uani 0.422(11) 1 d PDU A 2
F4' F 0.8606(14) 0.3044(14) 0.6593(18) 0.112(6) Uani 0.422(11) 1 d PDU A 2
F5' F 1.1441(17) 0.338(2) 0.661(2) 0.128(9) Uani 0.422(11) 1 d PDU A 2
F6' F 1.027(2) 0.2674(19) 0.8026(13) 0.099(7) Uani 0.422(11) 1 d PDU A 2
F7' F 0.8952(17) 0.4272(18) 0.748(2) 0.133(9) Uani 0.422(11) 1 d PDU A 2
F8' F 1.052(3) 0.4860(18) 0.5796(15) 0.136(10) Uani 0.422(11) 1 d PDU A 2
N2 N 0.8567(6) 0.2027(5) 0.4722(5) 0.0748(19) Uani 1 1 d . . .
N22 N 1.1026(5) -0.0524(4) 0.6715(5) 0.0617(16) Uani 1 1 d . . .
N23 N 0.9263(5) -0.1724(4) 0.8377(5) 0.0654(17) Uani 1 1 d . . .
N24 N 0.7697(5) -0.0130(4) 0.7781(4) 0.0590(16) Uani 1 1 d . . .
C1 C 0.8333(7) 0.1574(5) 0.5793(6) 0.062(2) Uani 1 1 d . . .
C3 C 0.9742(7) 0.1935(6) 0.4399(6) 0.071(2) Uani 1 1 d . . .
H3 H 1.0120 0.2200 0.3705 0.085 Uiso 1 1 calc R . .
C4 C 1.0343(7) 0.1397(5) 0.5216(6) 0.065(2) Uani 1 1 d . . .
C5 C 1.1516(7) 0.1068(6) 0.5115(6) 0.067(2) Uani 1 1 d . . .
C6 C 1.1845(7) 0.0189(5) 0.5906(6) 0.061(2) Uani 1 1 d . . .
C7 C 1.3060(7) -0.0180(6) 0.5933(6) 0.069(2) Uani 1 1 d . . .
H7 H 1.3757 0.0171 0.5491 0.083 Uiso 1 1 calc R . .
C8 C 1.2996(7) -0.1111(6) 0.6704(6) 0.072(2) Uani 1 1 d . . .
H8 H 1.3645 -0.1535 0.6900 0.086 Uiso 1 1 calc R . .
C9 C 1.1749(7) -0.1353(5) 0.7188(6) 0.064(2) Uani 1 1 d . . .
C10 C 1.1332(7) -0.2296(6) 0.7983(6) 0.066(2) Uani 1 1 d . . .
C11 C 1.0140(7) -0.2483(6) 0.8492(6) 0.071(2) Uani 1 1 d . . .
C12 C 0.9671(8) -0.3435(6) 0.9287(7) 0.085(3) Uani 1 1 d . . .
H12 H 1.0073 -0.4056 0.9497 0.102 Uiso 1 1 calc R . .
C13 C 0.8528(7) -0.3274(6) 0.9687(6) 0.078(2) Uani 1 1 d . . .
H13 H 0.7998 -0.3766 1.0223 0.094 Uiso 1 1 calc R . .
C14 C 0.8286(7) -0.2221(5) 0.9141(6) 0.061(2) Uani 1 1 d . . .
C15 C 0.7249(7) -0.1746(6) 0.9388(6) 0.066(2) Uani 1 1 d . . .
C16 C 0.7031(7) -0.0726(6) 0.8749(6) 0.064(2) Uani 1 1 d . . .
C17 C 0.5932(7) -0.0203(6) 0.8971(6) 0.072(2) Uani 1 1 d . . .
H17 H 0.5359 -0.0447 0.9584 0.087 Uiso 1 1 calc R . .
C18 C 0.5891(7) 0.0679(6) 0.8146(6) 0.069(2) Uani 1 1 d . . .
H18 H 0.5287 0.1166 0.8068 0.083 Uiso 1 1 calc R . .
C19 C 0.6967(7) 0.0737(5) 0.7393(6) 0.061(2) Uani 1 1 d . . .
C20 C 0.7211(7) 0.1489(5) 0.6372(6) 0.0572(19) Uani 1 1 d . . .
C21 C 0.9464(6) 0.1139(5) 0.6190(6) 0.061(2) Uani 1 1 d . . .
C25 C 0.9807(7) 0.1625(5) 0.6870(6) 0.070(2) Uani 1 1 d D A .
C26 C 0.9870(9) 0.2789(6) 0.6423(7) 0.085(3) Uani 1 1 d D . .
C27 C 1.0160(12) 0.3279(9) 0.7078(10) 0.117(4) Uani 1 1 d D A .
C28 C 1.0141(17) 0.4389(11) 0.6794(12) 0.121(8) Uani 1 1 d D . .
C29 C 1.2390(7) 0.1603(6) 0.4111(6) 0.069(2) Uani 1 1 d . . .
C30 C 1.2445(8) 0.2688(6) 0.3642(7) 0.083(2) Uani 1 1 d . . .
H30 H 1.1947 0.3057 0.3947 0.099 Uiso 1 1 calc R . .
C31 C 1.3256(10) 0.3183(8) 0.2721(7) 0.096(3) Uani 1 1 d . . .
H31 H 1.3293 0.3895 0.2398 0.116 Uiso 1 1 calc R . .
C32 C 1.4013(9) 0.2635(10) 0.2273(7) 0.102(3) Uani 1 1 d . . .
H32 H 1.4569 0.2977 0.1663 0.122 Uiso 1 1 calc R . .
C33 C 1.3938(8) 0.1570(8) 0.2738(7) 0.086(3) Uani 1 1 d . . .
H33 H 1.4438 0.1201 0.2434 0.103 Uiso 1 1 calc R . .
C34 C 1.3140(8) 0.1074(6) 0.3631(7) 0.075(2) Uani 1 1 d . . .
H34 H 1.3091 0.0363 0.3930 0.089 Uiso 1 1 calc R . .
C35 C 1.2211(7) -0.3141(6) 0.8325(7) 0.068(2) Uani 1 1 d . . .
C36 C 1.2807(7) -0.3523(6) 0.7653(7) 0.081(2) Uani 1 1 d . . .
H36 H 1.2671 -0.3246 0.6982 0.097 Uiso 1 1 calc R . .
C37 C 1.3627(8) -0.4333(7) 0.7976(9) 0.095(3) Uani 1 1 d . . .
H37 H 1.4036 -0.4585 0.7516 0.114 Uiso 1 1 calc R . .
C38 C 1.3817(8) -0.4742(7) 0.8957(10) 0.093(3) Uani 1 1 d . . .
H38 H 1.4346 -0.5284 0.9174 0.112 Uiso 1 1 calc R . .
C39 C 1.3238(9) -0.4365(7) 0.9625(8) 0.103(3) Uani 1 1 d . . .
H39 H 1.3380 -0.4650 1.0295 0.123 Uiso 1 1 calc R . .
C40 C 1.2421(8) -0.3544(6) 0.9319(7) 0.089(3) Uani 1 1 d . . .
H40 H 1.2034 -0.3284 0.9778 0.107 Uiso 1 1 calc R . .
C41 C 0.6354(8) -0.2317(6) 1.0333(6) 0.067(2) Uani 1 1 d . . .
C42 C 0.5196(8) -0.2496(6) 1.0328(7) 0.078(2) Uani 1 1 d . . .
H42 H 0.4966 -0.2265 0.9693 0.093 Uiso 1 1 calc R . .
C43 C 0.4356(9) -0.3002(7) 1.1214(9) 0.094(3) Uani 1 1 d . . .
H43 H 0.3580 -0.3105 1.1166 0.113 Uiso 1 1 calc R . .
C44 C 0.4649(12) -0.3355(7) 1.2166(9) 0.102(3) Uani 1 1 d . . .
H44 H 0.4078 -0.3683 1.2769 0.122 Uiso 1 1 calc R . .
C45 C 0.5797(12) -0.3214(7) 1.2204(7) 0.097(3) Uani 1 1 d . . .
H45 H 0.6024 -0.3472 1.2843 0.117 Uiso 1 1 calc R . .
C46 C 0.6636(9) -0.2694(6) 1.1311(8) 0.088(3) Uani 1 1 d . . .
H46 H 0.7410 -0.2593 1.1364 0.105 Uiso 1 1 calc R . .
C47 C 0.6213(7) 0.2153(6) 0.5896(6) 0.064(2) Uani 1 1 d . . .
C48 C 0.6428(7) 0.3198(6) 0.5296(6) 0.071(2) Uani 1 1 d . . .
H48 H 0.7176 0.3484 0.5185 0.086 Uiso 1 1 calc R . .
C49 C 0.5486(10) 0.3815(7) 0.4859(7) 0.088(3) Uani 1 1 d . . .
H49 H 0.5619 0.4515 0.4460 0.106 Uiso 1 1 calc R . .
C50 C 0.4392(10) 0.3412(7) 0.5005(7) 0.091(3) Uani 1 1 d . . .
H50 H 0.3781 0.3827 0.4707 0.109 Uiso 1 1 calc R . .
C51 C 0.4202(8) 0.2379(8) 0.5603(8) 0.094(3) Uani 1 1 d . . .
H51 H 0.3449 0.2099 0.5718 0.113 Uiso 1 1 calc R . .
C52 C 0.5108(7) 0.1743(6) 0.6039(7) 0.078(2) Uani 1 1 d . . .
H52 H 0.4966 0.1043 0.6427 0.094 Uiso 1 1 calc R . .
C53 C 0.8338(12) 0.0079(11) 0.0281(12) 0.26(3) Uani 0.578(11) 1 d PD A 1
H53a H 0.8074(14) 0.0254(12) -0.0359(13) 0.306(6) Uani 0.578(11) 1 d PD A 1
H53b H 0.8813(14) -0.0539(12) 0.0455(13) 0.306(6) Uani 0.578(11) 1 d PD A 1
C53' C 0.7539(12) 0.1259(11) 0.0423(12) 0.182(18) Uani 0.422(11) 1 d PRD A 2
H53c H 0.7253(13) 0.1475(12) -0.0208(13) 0.274(19) Uani 0.422(11) 1 d PRD A 2
H53d H 0.7274(13) 0.1707(12) 0.0745(13) 0.274(19) Uani 0.422(11) 1 d PRD A 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
Ni 0.0568(7) 0.0494(6) 0.0583(7) -0.0130(5) -0.0143(5) 0.0066(4)
Cl1 0.213(9) 0.117(5) 0.185(9) -0.090(5) -0.054(7) -0.029(6)
Cl1' 0.176(17) 0.152(11) 0.156(12) -0.108(9) -0.047(12) -0.007(12)
F1 0.129(4) 0.098(4) 0.072(3) -0.037(3) -0.001(3) -0.038(3)
F2 0.094(4) 0.093(3) 0.133(4) -0.049(3) -0.070(3) 0.027(3)
F3 0.108(8) 0.091(8) 0.103(8) -0.031(6) -0.007(7) -0.031(7)
F4 0.138(11) 0.060(6) 0.122(10) -0.010(7) -0.080(9) 0.014(7)
F5 0.167(15) 0.105(11) 0.145(14) -0.057(10) -0.095(12) 0.038(11)
F6 0.156(11) 0.146(11) 0.160(10) -0.086(9) 0.028(9) -0.031(8)
F7 0.166(14) 0.156(14) 0.210(17) -0.093(13) -0.009(13) -0.047(11)
F8 0.184(11) 0.060(6) 0.115(9) -0.018(6) -0.069(9) 0.026(7)
F3' 0.181(17) 0.076(9) 0.092(11) -0.031(8) -0.011(12) -0.013(13)
F4' 0.113(12) 0.090(11) 0.157(14) -0.062(11) -0.065(10) 0.031(8)
F5' 0.186(16) 0.184(17) 0.184(17) -0.126(14) -0.021(13) -0.011(12)
F6' 0.128(15) 0.085(10) 0.086(10) -0.028(9) -0.038(10) -0.018(11)
F7' 0.144(16) 0.137(15) 0.185(18) -0.112(14) -0.034(13) -0.020(12)
F8' 0.180(19) 0.124(14) 0.141(16) -0.052(12) -0.064(15) -0.038(14)
N2 0.073(5) 0.076(4) 0.065(4) -0.019(4) -0.024(4) 0.016(4)
N22 0.062(4) 0.054(4) 0.062(4) -0.015(3) -0.022(3) 0.005(3)
N23 0.054(4) 0.056(4) 0.072(4) -0.017(4) -0.013(3) 0.011(3)
N24 0.062(4) 0.048(3) 0.054(4) -0.012(3) -0.014(3) 0.008(3)
C1 0.062(5) 0.059(5) 0.058(5) -0.019(4) -0.015(4) 0.003(4)
C3 0.058(5) 0.070(5) 0.061(5) -0.008(4) -0.009(4) 0.002(4)
C4 0.061(5) 0.058(5) 0.060(5) -0.011(4) -0.015(4) 0.004(4)
C5 0.053(5) 0.065(5) 0.069(5) -0.016(5) -0.011(4) -0.005(4)
C6 0.058(5) 0.053(4) 0.062(5) -0.015(4) -0.011(4) -0.005(4)
C7 0.049(5) 0.069(5) 0.072(5) -0.017(5) -0.010(4) 0.003(4)
C8 0.052(5) 0.063(5) 0.081(6) -0.014(5) -0.016(4) 0.006(4)
C9 0.067(6) 0.050(4) 0.057(5) -0.007(4) -0.022(4) 0.015(4)
C10 0.061(5) 0.061(5) 0.068(5) -0.022(4) -0.013(4) 0.016(4)
C11 0.057(5) 0.060(5) 0.076(6) -0.016(5) -0.007(4) 0.014(4)
C12 0.078(6) 0.047(5) 0.084(6) 0.005(5) 0.000(5) 0.007(4)
C13 0.057(5) 0.061(5) 0.080(6) -0.003(5) -0.005(5) 0.004(4)
C14 0.057(5) 0.048(4) 0.058(5) -0.009(4) -0.005(4) 0.001(4)
C15 0.064(5) 0.059(5) 0.057(5) -0.013(4) -0.006(4) 0.012(4)
C16 0.068(5) 0.061(5) 0.058(5) -0.023(4) -0.016(4) 0.017(4)
C17 0.077(6) 0.062(5) 0.059(5) -0.018(5) 0.005(4) 0.005(4)
C18 0.070(5) 0.059(5) 0.064(5) -0.020(4) -0.004(5) 0.012(4)
C19 0.066(5) 0.053(4) 0.058(5) -0.020(4) -0.014(4) 0.006(4)
C20 0.058(5) 0.046(4) 0.055(5) -0.011(4) -0.016(4) 0.010(4)
C21 0.037(4) 0.068(5) 0.060(5) -0.013(4) -0.005(4) -0.006(4)
C25 0.071(6) 0.055(5) 0.070(6) -0.012(5) -0.026(5) 0.009(4)
C26 0.102(8) 0.068(6) 0.081(7) -0.018(6) -0.040(7) 0.002(6)
C27 0.127(11) 0.110(10) 0.132(11) -0.063(9) -0.044(10) 0.017(8)
C28 0.21(3) 0.081(13) 0.111(14) -0.069(12) -0.018(17) -0.035(17)
C29 0.054(5) 0.071(5) 0.057(5) -0.006(5) -0.012(4) -0.001(4)
C30 0.092(7) 0.067(5) 0.069(6) -0.017(5) -0.001(5) -0.009(5)
C31 0.108(8) 0.081(6) 0.071(6) -0.005(6) -0.014(6) -0.022(6)
C32 0.086(7) 0.133(10) 0.065(6) -0.027(7) 0.001(5) -0.026(7)
C33 0.075(6) 0.102(8) 0.070(6) -0.032(6) -0.003(5) -0.009(6)
C34 0.074(6) 0.067(5) 0.079(6) -0.029(5) -0.012(5) -0.006(5)
C35 0.061(5) 0.051(4) 0.073(6) -0.013(4) -0.011(4) 0.013(4)
C36 0.077(6) 0.070(6) 0.088(6) -0.028(5) -0.021(5) 0.012(5)
C37 0.082(7) 0.069(6) 0.118(9) -0.032(6) -0.013(6) 0.013(5)
C38 0.062(6) 0.060(5) 0.137(10) -0.028(7) -0.015(6) 0.015(4)
C39 0.092(7) 0.088(7) 0.088(7) 0.001(6) -0.031(6) 0.011(6)
C40 0.090(7) 0.072(6) 0.077(6) -0.013(5) -0.012(5) 0.023(5)
C41 0.067(6) 0.063(5) 0.057(5) -0.018(4) -0.009(5) 0.013(4)
C42 0.068(6) 0.073(6) 0.070(6) -0.024(5) 0.010(5) 0.002(5)
C43 0.085(7) 0.089(7) 0.094(8) -0.038(7) 0.005(6) -0.004(5)
C44 0.118(10) 0.073(7) 0.091(9) -0.034(6) 0.021(8) 0.003(6)
C45 0.141(10) 0.064(6) 0.059(6) -0.012(5) -0.006(7) 0.023(7)
C46 0.095(7) 0.069(6) 0.084(7) -0.023(6) -0.017(6) 0.019(5)
C47 0.060(5) 0.054(5) 0.066(5) -0.017(4) -0.015(4) 0.011(4)
C48 0.071(6) 0.061(5) 0.065(5) -0.016(4) -0.012(4) 0.012(4)
C49 0.117(8) 0.060(5) 0.069(6) -0.013(5) -0.028(6) 0.031(6)
C50 0.100(8) 0.081(7) 0.093(7) -0.033(6) -0.047(6) 0.038(6)
C51 0.076(6) 0.095(7) 0.121(8) -0.048(7) -0.045(6) 0.017(5)
C52 0.067(6) 0.068(5) 0.103(7) -0.036(5) -0.032(5) 0.018(5)
C53 0.23(4) 0.36(8) 0.113(19) -0.11(3) 0.11(2) -0.20(5)
C53' 0.22(3) 0.11(2) 0.24(5) -0.12(3) -0.12(4) 0.10(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
Ni N24 1.928(6) . ?
Ni N23 1.940(6) . ?
Ni N22 1.944(6) . ?
Ni C21 2.033(7) . ?
Cl1 C28 1.666(18) . ?
Cl1 F7 1.96(3) . ?
Cl2 C53 1.750(13) . ?
Cl2 C53' 1.769(13) . ?
Cl3 C53' 1.787(13) . ?
Cl3 C53 1.804(13) . ?
Cl1' C28 1.70(2) . ?
Cl1' F7' 1.73(3) . ?
F1 C25 1.342(8) . ?
F2 C25 1.340(7) . ?
F3 C26 1.426(13) . ?
F4 C26 1.296(12) . ?
F5 C27 1.276(15) . ?
F6 C27 1.478(14) . ?
F7 C28 1.482(16) . ?
F8 C28 1.322(13) . ?
F3' C26 1.263(14) . ?
F4' C26 1.449(15) . ?
F5' C27 1.460(16) . ?
F6' C27 1.304(16) . ?
F7' C28 1.473(17) . ?
F8' C28 1.301(17) . ?
N2 C3 1.333(9) . ?
N2 C1 1.383(9) . ?
N22 C9 1.396(8) . ?
N22 C6 1.397(9) . ?
N23 C14 1.377(8) . ?
N23 C11 1.401(8) . ?
N24 C16 1.380(9) . ?
N24 C19 1.412(8) . ?
C1 C20 1.354(9) . ?
C1 C21 1.502(9) . ?
C3 C4 1.398(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(10) . ?
C4 C21 1.470(10) . ?
C5 C6 1.385(9) . ?
C5 C29 1.501(10) . ?
C6 C7 1.441(9) . ?
C7 C8 1.322(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.438(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(10) . ?
C10 C11 1.384(10) . ?
C10 C35 1.492(9) . ?
C11 C12 1.412(10) . ?
C12 C13 1.353(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.417(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(9) . ?
C15 C16 1.397(9) . ?
C15 C41 1.472(10) . ?
C16 C17 1.460(9) . ?
C17 C18 1.326(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.441(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(9) . ?
C20 C47 1.506(9) . ?
C21 C25 1.580(10) . ?
C25 C26 1.526(10) . ?
C26 C27 1.528(11) . ?
C27 C28 1.481(13) . ?
C29 C34 1.390(10) . ?
C29 C30 1.418(10) . ?
C30 C31 1.382(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.350(11) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.371(10) . ?
C35 C40 1.379(11) . ?
C36 C37 1.413(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.353(13) . ?
C37 H37 0.9300 . ?
C38 C39 1.356(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.418(11) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.367(11) . ?
C41 C46 1.394(11) . ?
C42 C43 1.372(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.367(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.356(13) . ?
C44 H44 0.9300 . ?
C45 C46 1.381(12) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.372(10) . ?
C47 C48 1.392(10) . ?
C48 C49 1.409(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.356(12) . ?
C49 H49 0.9300 . ?
C50 C51 1.372(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.387(10) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53' H53C 0.9600 . ?
C53' H53D 0.9600 . ?

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
N24 Ni N23 90.2(2) . . ?
N24 Ni N22 178.0(2) . . ?
N23 Ni N22 91.5(2) . . ?
N24 Ni C21 88.9(3) . . ?
N23 Ni C21 174.1(3) . . ?
N22 Ni C21 89.4(3) . . ?
C28 Cl1 F7 47.3(7) . . ?
C53 Cl2 C53' 67.2(4) . . ?
C53' Cl3 C53 65.7(4) . . ?
C28 Cl1' F7' 50.9(9) . . ?
C28 F7 Cl1 55.7(11) . . ?
C28 F7' Cl1' 63.4(11) . . ?
C3 N2 C1 107.7(6) . . ?
C9 N22 C6 103.4(6) . . ?
C9 N22 Ni 126.1(5) . . ?
C6 N22 Ni 129.5(5) . . ?
C14 N23 C11 104.4(6) . . ?
C14 N23 Ni 128.3(5) . . ?
C11 N23 Ni 126.7(5) . . ?
C16 N24 C19 103.2(6) . . ?
C16 N24 Ni 125.9(5) . . ?
C19 N24 Ni 129.9(5) . . ?
C20 C1 N2 122.9(7) . . ?
C20 C1 C21 126.4(7) . . ?
N2 C1 C21 110.5(7) . . ?
N2 C3 C4 112.7(7) . . ?
N2 C3 H3 123.6 . . ?
C4 C3 H3 123.6 . . ?
C5 C4 C3 125.3(7) . . ?
C5 C4 C21 126.4(7) . . ?
C3 C4 C21 107.9(6) . . ?
C4 C5 C6 119.5(7) . . ?
C4 C5 C29 119.7(7) . . ?
C6 C5 C29 120.5(7) . . ?
C5 C6 N22 124.1(7) . . ?
C5 C6 C7 124.6(7) . . ?
N22 C6 C7 110.8(6) . . ?
C8 C7 C6 107.1(7) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 108.1(7) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
C10 C9 N22 125.3(7) . . ?
C10 C9 C8 124.2(6) . . ?
N22 C9 C8 110.4(6) . . ?
C11 C10 C9 123.0(7) . . ?
C11 C10 C35 118.3(7) . . ?
C9 C10 C35 118.7(7) . . ?
C10 C11 N23 124.4(7) . . ?
C10 C11 C12 124.9(7) . . ?
N23 C11 C12 110.3(7) . . ?
C13 C12 C11 107.1(7) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 107.5(7) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 H13 126.3 . . ?
N23 C14 C15 124.7(6) . . ?
N23 C14 C13 110.6(6) . . ?
C15 C14 C13 124.6(7) . . ?
C14 C15 C16 120.8(7) . . ?
C14 C15 C41 119.9(7) . . ?
C16 C15 C41 119.2(7) . . ?
N24 C16 C15 126.2(7) . . ?
N24 C16 C17 110.6(6) . . ?
C15 C16 C17 122.5(7) . . ?
C18 C17 C16 108.1(7) . . ?
C18 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
C17 C18 C19 106.4(7) . . ?
C17 C18 H18 126.8 . . ?
C19 C18 H18 126.8 . . ?
C20 C19 N24 123.2(7) . . ?
C20 C19 C18 125.0(7) . . ?
N24 C19 C18 111.5(6) . . ?
C1 C20 C19 119.5(6) . . ?
C1 C20 C47 120.3(6) . . ?
C19 C20 C47 120.1(7) . . ?
C4 C21 C1 101.1(6) . . ?
C4 C21 C25 112.6(6) . . ?
C1 C21 C25 112.9(6) . . ?
C4 C21 Ni 117.1(5) . . ?
C1 C21 Ni 115.3(5) . . ?
C25 C21 Ni 98.4(4) . . ?
F2 C25 F1 106.1(6) . . ?
F2 C25 C26 104.7(7) . . ?
F1 C25 C26 103.8(7) . . ?
F2 C25 C21 110.0(6) . . ?
F1 C25 C21 112.9(6) . . ?
C26 C25 C21 118.3(6) . . ?
F3' C26 F4 58.6(12) . . ?
F3' C26 F3 42.1(12) . . ?
F4 C26 F3 100.4(11) . . ?
F3' C26 F4' 101.2(16) . . ?
F4 C26 F4' 42.6(8) . . ?
F3 C26 F4' 142.0(12) . . ?
F3' C26 C25 115.5(11) . . ?
F4 C26 C25 115.9(9) . . ?
F3 C26 C25 104.2(9) . . ?
F4' C26 C25 101.6(10) . . ?
F3' C26 C27 119.0(12) . . ?
F4 C26 C27 113.8(10) . . ?
F3 C26 C27 98.7(9) . . ?
F4' C26 C27 92.3(10) . . ?
C25 C26 C27 119.3(8) . . ?
F5 C27 F6' 33.4(13) . . ?
F5 C27 F5' 64.0(13) . . ?
F6' C27 F5' 97.2(17) . . ?
F5 C27 F6 106.4(16) . . ?
F6' C27 F6 73.0(14) . . ?
F5' C27 F6 166.9(14) . . ?
F5 C27 C28 116.4(14) . . ?
F6' C27 C28 115.9(16) . . ?
F5' C27 C28 89.0(14) . . ?
F6 C27 C28 87.7(11) . . ?
F5 C27 C26 112.9(13) . . ?
F6' C27 C26 117.7(15) . . ?
F5' C27 C26 92.7(11) . . ?
F6 C27 C26 99.5(10) . . ?
C28 C27 C26 125.6(10) . . ?
F8' C28 F8 55.9(17) . . ?
F8' C28 F7' 134(2) . . ?
F8 C28 F7' 77.9(16) . . ?
F8' C28 F7 53.0(15) . . ?
F8 C28 F7 108.8(18) . . ?
F7' C28 F7 172.5(19) . . ?
F8' C28 C27 106.9(16) . . ?
F8 C28 C27 113.5(12) . . ?
F7' C28 C27 90.5(14) . . ?
F7 C28 C27 89.7(13) . . ?
F8' C28 Cl1 109.6(16) . . ?
F8 C28 Cl1 126.0(12) . . ?
F7' C28 Cl1 96.6(12) . . ?
F7 C28 Cl1 76.9(14) . . ?
C27 C28 Cl1 120.3(11) . . ?
F8' C28 Cl1' 129.6(16) . . ?
F8 C28 Cl1' 113.2(14) . . ?
F7' C28 Cl1' 65.7(12) . . ?
F7 C28 Cl1' 107.9(17) . . ?
C27 C28 Cl1' 120.4(13) . . ?
Cl1 C28 Cl1' 31.0(7) . . ?
C34 C29 C30 119.3(7) . . ?
C34 C29 C5 122.4(7) . . ?
C30 C29 C5 118.2(8) . . ?
C31 C30 C29 118.4(9) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 121.0(9) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 119.8(9) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.0(9) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 121.4(8) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
C36 C35 C40 119.9(7) . . ?
C36 C35 C10 120.0(8) . . ?
C40 C35 C10 120.1(8) . . ?
C35 C36 C37 120.3(9) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 119.8(10) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.2(9) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 121.2(9) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C35 C40 C39 118.5(9) . . ?
C35 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C42 C41 C46 115.2(8) . . ?
C42 C41 C15 123.5(8) . . ?
C46 C41 C15 121.3(8) . . ?
C41 C42 C43 123.2(9) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C44 C43 C42 120.6(10) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 118.0(10) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C44 C45 C46 121.1(10) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 121.8(9) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C52 C47 C48 119.9(7) . . ?
C52 C47 C20 121.2(7) . . ?
C48 C47 C20 118.9(7) . . ?
C47 C48 C49 118.5(8) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C50 C49 C48 121.6(8) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C49 C50 C51 118.7(8) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 H50 120.6 . . ?
C50 C51 C52 121.5(9) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C47 C52 C51 119.7(8) . . ?
C47 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
Cl2 C53 Cl3 98.6(8) . . ?
Cl2 C53 H53A 112.1 . . ?
Cl3 C53 H53A 112.1 . . ?
Cl2 C53 H53B 112.1 . . ?
Cl3 C53 H53B 112.0 . . ?
H53A C53 H53B 109.7 . . ?
Cl2 C53' Cl3 98.5(8) . . ?
Cl2 C53' H53C 111.8 . . ?
Cl3 C53' H53C 111.7 . . ?
Cl2 C53' H53D 111.2 . . ?
Cl3 C53' H53D 111.5 . . ?
H53C C53' H53D 111.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N24 Ni N22 C9 137(7) . . . . ?
N23 Ni N22 C9 -7.4(6) . . . . ?
C21 Ni N22 C9 166.7(6) . . . . ?
N24 Ni N22 C6 -30(7) . . . . ?
N23 Ni N22 C6 -173.9(6) . . . . ?
C21 Ni N22 C6 0.2(6) . . . . ?
N24 Ni N23 C14 2.8(6) . . . . ?
N22 Ni N23 C14 -178.4(6) . . . . ?
C21 Ni N23 C14 83(3) . . . . ?
N24 Ni N23 C11 172.4(6) . . . . ?
N22 Ni N23 C11 -8.7(6) . . . . ?
C21 Ni N23 C11 -107(3) . . . . ?
N23 Ni N24 C16 14.6(6) . . . . ?
N22 Ni N24 C16 -130(7) . . . . ?
C21 Ni N24 C16 -159.5(6) . . . . ?
N23 Ni N24 C19 -179.1(6) . . . . ?
N22 Ni N24 C19 37(7) . . . . ?
C21 Ni N24 C19 6.7(6) . . . . ?
C3 N2 C1 C20 -176.7(7) . . . . ?
C3 N2 C1 C21 -0.9(9) . . . . ?
C1 N2 C3 C4 2.0(9) . . . . ?
N2 C3 C4 C5 170.7(7) . . . . ?
N2 C3 C4 C21 -2.3(9) . . . . ?
C3 C4 C5 C6 -149.7(8) . . . . ?
C21 C4 C5 C6 22.0(12) . . . . ?
C3 C4 C5 C29 24.1(12) . . . . ?
C21 C4 C5 C29 -164.1(7) . . . . ?
C4 C5 C6 N22 14.4(11) . . . . ?
C29 C5 C6 N22 -159.4(7) . . . . ?
C4 C5 C6 C7 -174.1(7) . . . . ?
C29 C5 C6 C7 12.1(12) . . . . ?
C9 N22 C6 C5 168.7(7) . . . . ?
Ni N22 C6 C5 -22.4(10) . . . . ?
C9 N22 C6 C7 -3.7(8) . . . . ?
Ni N22 C6 C7 165.1(5) . . . . ?
C5 C6 C7 C8 -169.7(7) . . . . ?
N22 C6 C7 C8 2.7(9) . . . . ?
C6 C7 C8 C9 -0.4(9) . . . . ?
C6 N22 C9 C10 -174.0(7) . . . . ?
Ni N22 C9 C10 16.6(10) . . . . ?
C6 N22 C9 C8 3.5(8) . . . . ?
Ni N22 C9 C8 -165.9(5) . . . . ?
C7 C8 C9 C10 175.5(7) . . . . ?
C7 C8 C9 N22 -2.0(9) . . . . ?
N22 C9 C10 C11 -8.3(12) . . . . ?
C8 C9 C10 C11 174.6(8) . . . . ?
N22 C9 C10 C35 173.3(7) . . . . ?
C8 C9 C10 C35 -3.9(12) . . . . ?
C9 C10 C11 N23 -9.8(13) . . . . ?
C35 C10 C11 N23 168.7(7) . . . . ?
C9 C10 C11 C12 178.4(8) . . . . ?
C35 C10 C11 C12 -3.1(13) . . . . ?
C14 N23 C11 C10 -170.2(8) . . . . ?
Ni N23 C11 C10 18.2(11) . . . . ?
C14 N23 C11 C12 2.7(9) . . . . ?
Ni N23 C11 C12 -169.0(6) . . . . ?
C10 C11 C12 C13 171.1(8) . . . . ?
N23 C11 C12 C13 -1.6(10) . . . . ?
C11 C12 C13 C14 -0.1(10) . . . . ?
C11 N23 C14 C15 173.1(7) . . . . ?
Ni N23 C14 C15 -15.4(11) . . . . ?
C11 N23 C14 C13 -2.7(9) . . . . ?
Ni N23 C14 C13 168.7(5) . . . . ?
C12 C13 C14 N23 1.8(10) . . . . ?
C12 C13 C14 C15 -174.0(8) . . . . ?
N23 C14 C15 C16 11.0(12) . . . . ?
C13 C14 C15 C16 -173.7(8) . . . . ?
N23 C14 C15 C41 -169.1(7) . . . . ?
C13 C14 C15 C41 6.2(12) . . . . ?
C19 N24 C16 C15 168.1(7) . . . . ?
Ni N24 C16 C15 -22.6(11) . . . . ?
C19 N24 C16 C17 -2.9(8) . . . . ?
Ni N24 C16 C17 166.3(5) . . . . ?
C14 C15 C16 N24 8.6(12) . . . . ?
C41 C15 C16 N24 -171.3(7) . . . . ?
C14 C15 C16 C17 178.6(7) . . . . ?
C41 C15 C16 C17 -1.3(11) . . . . ?
N24 C16 C17 C18 2.3(9) . . . . ?
C15 C16 C17 C18 -169.1(7) . . . . ?
C16 C17 C18 C19 -0.6(9) . . . . ?
C16 N24 C19 C20 -171.2(7) . . . . ?
Ni N24 C19 C20 20.2(10) . . . . ?
C16 N24 C19 C18 2.5(8) . . . . ?
Ni N24 C19 C18 -166.1(5) . . . . ?
C17 C18 C19 C20 172.4(7) . . . . ?
C17 C18 C19 N24 -1.2(9) . . . . ?
N2 C1 C20 C19 157.2(7) . . . . ?
C21 C1 C20 C19 -17.9(12) . . . . ?
N2 C1 C20 C47 -18.5(11) . . . . ?
C21 C1 C20 C47 166.4(7) . . . . ?
N24 C19 C20 C1 -19.0(11) . . . . ?
C18 C19 C20 C1 168.2(7) . . . . ?
N24 C19 C20 C47 156.8(7) . . . . ?
C18 C19 C20 C47 -16.1(11) . . . . ?
C5 C4 C21 C1 -171.4(7) . . . . ?
C3 C4 C21 C1 1.6(8) . . . . ?
C5 C4 C21 C25 67.9(10) . . . . ?
C3 C4 C21 C25 -119.2(7) . . . . ?
C5 C4 C21 Ni -45.2(10) . . . . ?
C3 C4 C21 Ni 127.7(6) . . . . ?
C20 C1 C21 C4 175.2(7) . . . . ?
N2 C1 C21 C4 -0.5(8) . . . . ?
C20 C1 C21 C25 -64.3(10) . . . . ?
N2 C1 C21 C25 120.1(7) . . . . ?
C20 C1 C21 Ni 47.8(10) . . . . ?
N2 C1 C21 Ni -127.8(6) . . . . ?
N24 Ni C21 C4 -153.0(6) . . . . ?
N23 Ni C21 C4 126(2) . . . . ?
N22 Ni C21 C4 28.0(6) . . . . ?
N24 Ni C21 C1 -34.2(6) . . . . ?
N23 Ni C21 C1 -115(2) . . . . ?
N22 Ni C21 C1 146.8(6) . . . . ?
N24 Ni C21 C25 86.2(4) . . . . ?
N23 Ni C21 C25 6(3) . . . . ?
N22 Ni C21 C25 -92.8(4) . . . . ?
C4 C21 C25 F2 -58.1(8) . . . . ?
C1 C21 C25 F2 -171.8(6) . . . . ?
Ni C21 C25 F2 66.0(6) . . . . ?
C4 C21 C25 F1 -176.4(6) . . . . ?
C1 C21 C25 F1 69.9(8) . . . . ?
Ni C21 C25 F1 -52.3(6) . . . . ?
C4 C21 C25 C26 62.1(9) . . . . ?
C1 C21 C25 C26 -51.6(9) . . . . ?
Ni C21 C25 C26 -173.7(6) . . . . ?
F2 C25 C26 F3' 93.1(19) . . . . ?
F1 C25 C26 F3' -155.7(18) . . . . ?
C21 C25 C26 F3' -30(2) . . . . ?
F2 C25 C26 F4 159.0(13) . . . . ?
F1 C25 C26 F4 -89.9(14) . . . . ?
C21 C25 C26 F4 36.1(16) . . . . ?
F2 C25 C26 F3 49.7(10) . . . . ?
F1 C25 C26 F3 160.9(8) . . . . ?
C21 C25 C26 F3 -73.1(10) . . . . ?
F2 C25 C26 F4' -158.4(11) . . . . ?
F1 C25 C26 F4' -47.2(12) . . . . ?
C21 C25 C26 F4' 78.7(12) . . . . ?
F2 C25 C26 C27 -59.0(11) . . . . ?
F1 C25 C26 C27 52.1(11) . . . . ?
C21 C25 C26 C27 178.1(8) . . . . ?
F3' C26 C27 F5 -119(2) . . . . ?
F4 C26 C27 F5 175.2(18) . . . . ?
F3 C26 C27 F5 -79.3(18) . . . . ?
F4' C26 C27 F5 137.1(19) . . . . ?
C25 C26 C27 F5 32(2) . . . . ?
F3' C26 C27 F6' -155(2) . . . . ?
F4 C26 C27 F6' 138.5(19) . . . . ?
F3 C26 C27 F6' -116.1(18) . . . . ?
F4' C26 C27 F6' 100(2) . . . . ?
C25 C26 C27 F6' -4(2) . . . . ?
F3' C26 C27 F5' -56(2) . . . . ?
F4 C26 C27 F5' -121.9(17) . . . . ?
F3 C26 C27 F5' -16.4(15) . . . . ?
F4' C26 C27 F5' -160.0(16) . . . . ?
C25 C26 C27 F5' 95.3(15) . . . . ?
F3' C26 C27 F6 128.9(19) . . . . ?
F4 C26 C27 F6 62.8(15) . . . . ?
F3 C26 C27 F6 168.3(11) . . . . ?
F4' C26 C27 F6 24.7(13) . . . . ?
C25 C26 C27 F6 -80.0(11) . . . . ?
F3' C26 C27 C28 35(2) . . . . ?
F4 C26 C27 C28 -31(2) . . . . ?
F3 C26 C27 C28 74.3(16) . . . . ?
F4' C26 C27 C28 -69.2(17) . . . . ?
C25 C26 C27 C28 -173.9(13) . . . . ?
Cl1' F7' C28 F8' -122(2) . . . . ?
Cl1' F7' C28 F8 -122.6(12) . . . . ?
Cl1' F7' C28 F7 32(13) . . . . ?
Cl1' F7' C28 C27 123.4(13) . . . . ?
Cl1' F7' C28 Cl1 2.9(12) . . . . ?
Cl1 F7 C28 F8' 127.2(17) . . . . ?
Cl1 F7 C28 F8 123.9(13) . . . . ?
Cl1 F7 C28 F7' -30(13) . . . . ?
Cl1 F7 C28 C27 -121.2(10) . . . . ?
Cl1 F7 C28 Cl1' 0.7(12) . . . . ?
F5 C27 C28 F8' 117(3) . . . . ?
F6' C27 C28 F8' 154(2) . . . . ?
F5' C27 C28 F8' 57(2) . . . . ?
F6 C27 C28 F8' -136(2) . . . . ?
C26 C27 C28 F8' -36(3) . . . . ?
F5 C27 C28 F8 176.4(18) . . . . ?
F6' C27 C28 F8 -146.2(18) . . . . ?
F5' C27 C28 F8 116.3(19) . . . . ?
F6 C27 C28 F8 -76.4(17) . . . . ?
C26 C27 C28 F8 24(2) . . . . ?
F5 C27 C28 F7' -107(2) . . . . ?
F6' C27 C28 F7' -69(2) . . . . ?
F5' C27 C28 F7' -166.7(16) . . . . ?
F6 C27 C28 F7' 0.6(13) . . . . ?
C26 C27 C28 F7' 100.6(16) . . . . ?
F5 C27 C28 F7 66(2) . . . . ?
F6' C27 C28 F7 103(2) . . . . ?
F5' C27 C28 F7 5.8(18) . . . . ?
F6 C27 C28 F7 173.1(15) . . . . ?
C26 C27 C28 F7 -86.8(18) . . . . ?
F5 C27 C28 Cl1 -9(2) . . . . ?
F6' C27 C28 Cl1 29(2) . . . . ?
F5' C27 C28 Cl1 -68.9(17) . . . . ?
F6 C27 C28 Cl1 98.5(15) . . . . ?
C26 C27 C28 Cl1 -161.5(12) . . . . ?
F5 C27 C28 Cl1' -45(2) . . . . ?
F6' C27 C28 Cl1' -7(2) . . . . ?
F5' C27 C28 Cl1' -104.9(18) . . . . ?
F6 C27 C28 Cl1' 62.5(17) . . . . ?
C26 C27 C28 Cl1' 162.5(15) . . . . ?
F7 Cl1 C28 F8' -42.5(17) . . . . ?
F7 Cl1 C28 F8 -104(2) . . . . ?
F7 Cl1 C28 F7' 176.3(18) . . . . ?
F7 Cl1 C28 C27 81.9(17) . . . . ?
F7 Cl1 C28 Cl1' -179(2) . . . . ?
F7' Cl1' C28 F8' 128(3) . . . . ?
F7' Cl1' C28 F8 63.7(18) . . . . ?
F7' Cl1' C28 F7 -175.9(19) . . . . ?
F7' Cl1' C28 C27 -75.3(17) . . . . ?
F7' Cl1' C28 Cl1 -174(2) . . . . ?
C4 C5 C29 C34 -132.6(8) . . . . ?
C6 C5 C29 C34 41.2(11) . . . . ?
C4 C5 C29 C30 47.4(11) . . . . ?
C6 C5 C29 C30 -138.8(8) . . . . ?
C34 C29 C30 C31 -0.5(12) . . . . ?
C5 C29 C30 C31 179.5(8) . . . . ?
C29 C30 C31 C32 -1.1(14) . . . . ?
C30 C31 C32 C33 1.8(15) . . . . ?
C31 C32 C33 C34 -0.8(14) . . . . ?
C32 C33 C34 C29 -0.8(13) . . . . ?
C30 C29 C34 C33 1.4(12) . . . . ?
C5 C29 C34 C33 -178.5(7) . . . . ?
C11 C10 C35 C36 117.7(9) . . . . ?
C9 C10 C35 C36 -63.8(11) . . . . ?
C11 C10 C35 C40 -61.8(11) . . . . ?
C9 C10 C35 C40 116.7(9) . . . . ?
C40 C35 C36 C37 0.6(13) . . . . ?
C10 C35 C36 C37 -179.0(8) . . . . ?
C35 C36 C37 C38 0.7(14) . . . . ?
C36 C37 C38 C39 -1.1(15) . . . . ?
C37 C38 C39 C40 0.4(15) . . . . ?
C36 C35 C40 C39 -1.2(13) . . . . ?
C10 C35 C40 C39 178.3(8) . . . . ?
C38 C39 C40 C35 0.8(14) . . . . ?
C14 C15 C41 C42 -118.7(9) . . . . ?
C16 C15 C41 C42 61.2(11) . . . . ?
C14 C15 C41 C46 62.9(11) . . . . ?
C16 C15 C41 C46 -117.2(9) . . . . ?
C46 C41 C42 C43 0.6(12) . . . . ?
C15 C41 C42 C43 -178.0(8) . . . . ?
C41 C42 C43 C44 0.1(14) . . . . ?
C42 C43 C44 C45 -1.7(14) . . . . ?
C43 C44 C45 C46 2.5(14) . . . . ?
C44 C45 C46 C41 -1.8(14) . . . . ?
C42 C41 C46 C45 0.2(12) . . . . ?
C15 C41 C46 C45 178.8(7) . . . . ?
C1 C20 C47 C52 132.3(8) . . . . ?
C19 C20 C47 C52 -43.4(11) . . . . ?
C1 C20 C47 C48 -47.3(10) . . . . ?
C19 C20 C47 C48 137.0(8) . . . . ?
C52 C47 C48 C49 0.9(12) . . . . ?
C20 C47 C48 C49 -179.6(7) . . . . ?
C47 C48 C49 C50 -0.4(13) . . . . ?
C48 C49 C50 C51 0.6(14) . . . . ?
C49 C50 C51 C52 -1.2(14) . . . . ?
C48 C47 C52 C51 -1.5(12) . . . . ?
C20 C47 C52 C51 179.0(7) . . . . ?
C50 C51 C52 C47 1.7(14) . . . . ?
C53' Cl2 C53 Cl3 40.4(9) . . . . ?
C53' Cl3 C53 Cl2 -40.4(9) . . . . ?
C53 Cl2 C53' Cl3 -40.8(9) . . . . ?
C53 Cl3 C53' Cl2 39.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.107