#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:19:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179917 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/12/7021229.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7021229
loop_
_publ_author_name
'Kon, Hiroki'
'Nagata, Toshi'
_publ_section_title
;
 New ternary ligands consisting of an N4 bridging ligand and two
 terpyridines, and their Co(ii) and Ni(ii) dinuclear complexes. Structure,
 redox properties, and reaction with acid.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5697
_journal_page_last               5705
_journal_paper_doi               10.1039/c3dt33011g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C70 H56 Cl N12 Ni2 O4, 3(F6 P), 4(C7 H8), 2(C3 H6 O)'
_chemical_formula_sum            'C104 H100 Cl F18 N12 Ni2 O6 P3'
_chemical_formula_weight         2201.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.727(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.106(3)
_cell_length_b                   27.459(4)
_cell_length_c                   21.567(3)
_cell_measurement_reflns_used    12121
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.03
_cell_volume                     9919(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38445
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'yellow brown'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         11155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+13.7305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                9234
_reflns_number_total             11155
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3dt33011g.txt
_cod_data_source_block           Ni-1
_cod_original_cell_volume        9919(2)
_cod_database_code               7021229
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.477167(16) 0.770647(10) 0.331316(12) 0.01839(9) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.82354(3) 0.2500 0.02176(15) Uani 1 2 d S . .
N1 N 0.35204(11) 0.77555(6) 0.30310(8) 0.0204(4) Uani 1 1 d . . .
N2 N 0.45275(10) 0.82667(6) 0.38293(8) 0.0195(4) Uani 1 1 d . . .
N3 N 0.59167(11) 0.78706(7) 0.38662(8) 0.0203(4) Uani 1 1 d . . .
N4 N 0.50083(10) 0.70865(6) 0.28172(8) 0.0194(4) Uani 1 1 d . . .
N5 N 0.47526(11) 0.71574(7) 0.39810(8) 0.0213(4) Uani 1 1 d . . .
N6 N 0.46841(13) 0.73612(8) 0.59048(9) 0.0322(5) Uani 1 1 d . . .
H6 H 0.4324 0.7465 0.5595 0.039 Uiso 1 1 calc R . .
O1 O 0.45632(11) 0.89745(7) 0.58313(7) 0.0356(4) Uani 1 1 d . . .
O2 O 0.58300(11) 0.69289(7) 0.61593(8) 0.0386(4) Uani 1 1 d . . .
C1 C 0.30310(14) 0.74719(9) 0.26192(10) 0.0248(5) Uani 1 1 d . . .
H1 H 0.3235 0.7187 0.2480 0.030 Uiso 1 1 calc R . .
C2 C 0.22359(14) 0.75827(9) 0.23916(11) 0.0288(5) Uani 1 1 d . . .
H2 H 0.1916 0.7382 0.2098 0.035 Uiso 1 1 calc R . .
C3 C 0.19283(14) 0.79981(9) 0.26101(11) 0.0275(5) Uani 1 1 d . . .
H3 H 0.1401 0.8088 0.2454 0.033 Uiso 1 1 calc R . .
C4 C 0.24128(14) 0.82804(9) 0.30651(11) 0.0255(5) Uani 1 1 d . . .
H4 H 0.2207 0.8553 0.3233 0.031 Uiso 1 1 calc R . .
C5 C 0.32041(13) 0.81528(8) 0.32659(10) 0.0209(4) Uani 1 1 d . . .
C6 C 0.37786(13) 0.84326(8) 0.37404(10) 0.0200(4) Uani 1 1 d . . .
C7 C 0.35907(13) 0.88257(8) 0.40904(10) 0.0224(4) Uani 1 1 d . . .
H7 H 0.3072 0.8945 0.4021 0.027 Uiso 1 1 calc R . .
C8 C 0.41863(13) 0.90380(8) 0.45452(10) 0.0219(4) Uani 1 1 d . . .
C9 C 0.49662(13) 0.88574(8) 0.46220(10) 0.0237(5) Uani 1 1 d . . .
H9 H 0.5377 0.8995 0.4920 0.028 Uiso 1 1 calc R . .
C10 C 0.51188(13) 0.84729(8) 0.42502(10) 0.0205(4) Uani 1 1 d . . .
C11 C 0.59116(13) 0.82473(8) 0.42697(10) 0.0202(4) Uani 1 1 d . . .
C12 C 0.65990(14) 0.83982(9) 0.46829(11) 0.0268(5) Uani 1 1 d . . .
H12 H 0.6580 0.8651 0.4966 0.032 Uiso 1 1 calc R . .
C13 C 0.73133(14) 0.81670(9) 0.46669(12) 0.0300(5) Uani 1 1 d . . .
H13 H 0.7782 0.8266 0.4936 0.036 Uiso 1 1 calc R . .
C14 C 0.73249(14) 0.77885(9) 0.42482(11) 0.0275(5) Uani 1 1 d . . .
H14 H 0.7800 0.7632 0.4225 0.033 Uiso 1 1 calc R . .
C15 C 0.66135(13) 0.76485(8) 0.38658(11) 0.0240(5) Uani 1 1 d . . .
H15 H 0.6618 0.7386 0.3594 0.029 Uiso 1 1 calc R . .
C16 C 0.47924(13) 0.72534(8) 0.45949(10) 0.0216(4) Uani 1 1 d . . .
H16 H 0.4548 0.7535 0.4703 0.026 Uiso 1 1 calc R . .
C17 C 0.51806(13) 0.69541(8) 0.50766(10) 0.0228(4) Uani 1 1 d . . .
C18 C 0.55492(13) 0.65392(8) 0.49081(10) 0.0250(5) Uani 1 1 d . . .
H18 H 0.5836 0.6338 0.5220 0.030 Uiso 1 1 calc R . .
C19 C 0.54910(13) 0.64247(8) 0.42757(10) 0.0240(5) Uani 1 1 d . . .
H19 H 0.5727 0.6144 0.4158 0.029 Uiso 1 1 calc R . .
C20 C 0.50712(12) 0.67387(8) 0.38199(10) 0.0200(4) Uani 1 1 d . . .
C21 C 0.50030(12) 0.66687(8) 0.31272(10) 0.0193(4) Uani 1 1 d . . .
C22 C 0.49630(12) 0.62078(8) 0.28202(10) 0.0205(4) Uani 1 1 d . . .
C23 C 0.48576(13) 0.57613(8) 0.31189(11) 0.0237(4) Uani 1 1 d . . .
H23 H 0.4755 0.5758 0.3526 0.028 Uiso 1 1 calc R . .
C24 C 0.49087(14) 0.53342(8) 0.28027(11) 0.0286(5) Uani 1 1 d . . .
H24 H 0.4821 0.5040 0.2992 0.034 Uiso 1 1 calc R . .
C25 C 0.40067(13) 0.94433(8) 0.49465(11) 0.0242(5) Uani 1 1 d . . .
C26 C 0.35922(14) 0.98526(8) 0.46825(11) 0.0274(5) Uani 1 1 d . . .
H26 H 0.3432 0.9875 0.4245 0.033 Uiso 1 1 calc R . .
C27 C 0.34128(15) 1.02273(9) 0.50593(12) 0.0317(5) Uani 1 1 d . . .
H27 H 0.3127 1.0497 0.4877 0.038 Uiso 1 1 calc R . .
C28 C 0.36621(16) 1.01975(9) 0.57093(12) 0.0355(6) Uani 1 1 d . . .
H28 H 0.3553 1.0452 0.5963 0.043 Uiso 1 1 calc R . .
C29 C 0.40739(16) 0.97913(10) 0.59870(12) 0.0358(6) Uani 1 1 d . . .
H29 H 0.4242 0.9775 0.6425 0.043 Uiso 1 1 calc R . .
C30 C 0.42338(14) 0.94091(9) 0.56104(11) 0.0294(5) Uani 1 1 d . . .
C31 C 0.48756(16) 0.89127(10) 0.64967(11) 0.0356(6) Uani 1 1 d . . .
H31A H 0.4473 0.8992 0.6739 0.043 Uiso 1 1 calc R . .
H31B H 0.5334 0.9122 0.6635 0.043 Uiso 1 1 calc R . .
C32 C 0.51133(15) 0.83861(11) 0.65854(12) 0.0352(6) Uani 1 1 d . . .
H32A H 0.5481 0.8349 0.6989 0.042 Uiso 1 1 calc R . .
H32B H 0.5394 0.8292 0.6256 0.042 Uiso 1 1 calc R . .
C33 C 0.44084(15) 0.80424(10) 0.65675(11) 0.0343(6) Uani 1 1 d . . .
H33A H 0.4186 0.8099 0.6941 0.041 Uiso 1 1 calc R . .
H33B H 0.3998 0.8120 0.6200 0.041 Uiso 1 1 calc R . .
C34 C 0.46207(17) 0.75058(11) 0.65412(11) 0.0368(6) Uani 1 1 d . . .
H34A H 0.5125 0.7445 0.6830 0.044 Uiso 1 1 calc R . .
H34B H 0.4214 0.7311 0.6678 0.044 Uiso 1 1 calc R . .
C35 C 0.52590(14) 0.70806(9) 0.57695(10) 0.0255(5) Uani 1 1 d . . .
P1 P 0.75665(4) 0.62299(2) 0.34882(3) 0.02792(14) Uani 1 1 d . . .
F1 F 0.71879(9) 0.60979(6) 0.40924(7) 0.0384(4) Uani 1 1 d . . .
F2 F 0.67446(9) 0.64926(6) 0.31669(8) 0.0470(4) Uani 1 1 d . . .
F3 F 0.72461(13) 0.57330(6) 0.31672(9) 0.0594(5) Uani 1 1 d . . .
F4 F 0.79428(10) 0.63687(6) 0.28945(7) 0.0438(4) Uani 1 1 d . . .
F5 F 0.83821(10) 0.59812(7) 0.38319(8) 0.0503(4) Uani 1 1 d . . .
F6 F 0.78770(10) 0.67377(6) 0.38107(8) 0.0437(4) Uani 1 1 d . . .
P2 P 0.2500 0.7500 0.5000 0.0351(2) Uani 1 2 d S . .
F7 F 0.32115(10) 0.78811(7) 0.50108(9) 0.0512(4) Uani 1 1 d . A .
F8 F 0.18751(14) 0.79225(10) 0.50407(19) 0.0507(15) Uani 0.724(12) 1 d P A 1
F9 F 0.2262(2) 0.75122(14) 0.42487(11) 0.0546(15) Uani 0.724(12) 1 d P A 1
F10 F 0.2739(8) 0.7246(4) 0.4415(5) 0.080(6) Uani 0.276(12) 1 d P A 2
F11 F 0.1996(5) 0.7889(3) 0.4550(6) 0.079(7) Uani 0.276(12) 1 d P A 2
CS1 C 0.22712(19) 0.90050(12) 0.53263(17) 0.0540(8) Uani 1 1 d . . .
HS1A H 0.2489 0.9328 0.5362 0.081 Uiso 1 1 calc R . .
HS1B H 0.1940 0.8962 0.4914 0.081 Uiso 1 1 calc R . .
HS1C H 0.2698 0.8772 0.5386 0.081 Uiso 1 1 calc R . .
CS2 C 0.17857(16) 0.89310(10) 0.58178(13) 0.0367(6) Uani 1 1 d . . .
CS3 C 0.2166(2) 0.86857(16) 0.64145(16) 0.0667(10) Uani 1 1 d . . .
HS3A H 0.2251 0.8348 0.6332 0.100 Uiso 1 1 calc R . .
HS3B H 0.1824 0.8712 0.6715 0.100 Uiso 1 1 calc R . .
HS3C H 0.2669 0.8838 0.6584 0.100 Uiso 1 1 calc R . .
OS1 O 0.11013(12) 0.90738(10) 0.57346(10) 0.0566(6) Uani 1 1 d . . .
CS4 C 0.59781(12) 0.47583(7) 0.42045(8) 0.0467(7) Uani 1 1 d G . .
CS5 C 0.64916(10) 0.48165(7) 0.37864(10) 0.0536(8) Uani 1 1 d G . .
HS5 H 0.6874 0.5062 0.3853 0.064 Uiso 1 1 calc R . .
CS6 C 0.64342(12) 0.45073(8) 0.32688(9) 0.0570(9) Uani 1 1 d G . .
HS6 H 0.6778 0.4546 0.2989 0.068 Uiso 1 1 calc R . .
CS7 C 0.58633(13) 0.41400(7) 0.31692(9) 0.0588(9) Uani 1 1 d G . .
HS7 H 0.5825 0.3933 0.2823 0.071 Uiso 1 1 calc R . .
CS8 C 0.53498(11) 0.40818(6) 0.35873(10) 0.0535(8) Uani 1 1 d G . .
HS8 H 0.4968 0.3836 0.3521 0.064 Uiso 1 1 calc R . .
CS9 C 0.54072(11) 0.43909(7) 0.41049(9) 0.0502(8) Uani 1 1 d G . .
HS9 H 0.5064 0.4352 0.4385 0.060 Uiso 1 1 calc R . .
CS10 C 0.6027(2) 0.51013(14) 0.47575(18) 0.0674(10) Uani 1 1 d . . .
HS0A H 0.6485 0.5309 0.4785 0.101 Uiso 1 1 calc R . .
HS0B H 0.6076 0.4917 0.5141 0.101 Uiso 1 1 calc R . .
HS0C H 0.5552 0.5297 0.4698 0.101 Uiso 1 1 calc R . .
CS12 C 0.3234(3) 1.0289(2) 0.7323(3) 0.042(2) Uani 0.605(9) 1 d PG B 3
CS13 C 0.2490(4) 1.0122(2) 0.7012(4) 0.052(2) Uani 0.605(9) 1 d PG B 3
HS13 H 0.2343 0.9801 0.7062 0.062 Uiso 0.605(9) 1 calc PR B 3
CS14 C 0.1967(3) 1.0436(3) 0.6626(4) 0.070(4) Uani 0.605(9) 1 d PG B 3
HS14 H 0.1469 1.0324 0.6418 0.084 Uiso 0.605(9) 1 calc PR B 3
CS15 C 0.2188(4) 1.0916(3) 0.6551(4) 0.062(3) Uani 0.605(9) 1 d PG B 3
HS15 H 0.1838 1.1126 0.6293 0.075 Uiso 0.605(9) 1 calc PR B 3
CS16 C 0.2932(5) 1.10828(17) 0.6862(3) 0.0492(19) Uani 0.605(9) 1 d PG B 3
HS16 H 0.3080 1.1404 0.6812 0.059 Uiso 0.605(9) 1 calc PR B 3
CS17 C 0.3455(3) 1.0769(3) 0.7248(3) 0.0418(16) Uani 0.605(9) 1 d PG B 3
HS17 H 0.3953 1.0881 0.7456 0.050 Uiso 0.605(9) 1 calc PR B 3
CS18 C 0.3795(4) 0.9968(3) 0.7757(3) 0.062(2) Uani 0.605(9) 1 d P B 3
HS1D H 0.4277 1.0143 0.7924 0.093 Uiso 0.605(9) 1 calc PR B 3
HS1E H 0.3918 0.9688 0.7528 0.093 Uiso 0.605(9) 1 calc PR B 3
HS1F H 0.3551 0.9864 0.8098 0.093 Uiso 0.605(9) 1 calc PR B 3
CS19 C 0.3352(6) 1.0448(6) 0.7349(5) 0.059(4) Uani 0.395(9) 1 d PG B 4
CS20 C 0.2852(11) 1.0048(3) 0.7194(8) 0.078(6) Uani 0.395(9) 1 d PG B 4
HS20 H 0.3006 0.9745 0.7369 0.093 Uiso 0.395(9) 1 calc PR B 4
CS21 C 0.2123(9) 1.0101(5) 0.6776(9) 0.101(7) Uani 0.395(9) 1 d PG B 4
HS21 H 0.1789 0.9833 0.6673 0.121 Uiso 0.395(9) 1 calc PR B 4
CS22 C 0.1892(5) 1.0554(7) 0.6515(7) 0.072(5) Uani 0.395(9) 1 d PG B 4
HS22 H 0.1404 1.0590 0.6236 0.087 Uiso 0.395(9) 1 calc PR B 4
CS23 C 0.2391(8) 1.0954(4) 0.6670(5) 0.051(3) Uani 0.395(9) 1 d PG B 4
HS23 H 0.2237 1.1257 0.6495 0.061 Uiso 0.395(9) 1 calc PR B 4
CS24 C 0.3121(6) 1.0901(4) 0.7087(5) 0.041(3) Uani 0.395(9) 1 d PG B 4
HS24 H 0.3455 1.1169 0.7191 0.049 Uiso 0.395(9) 1 calc PR B 4
CS25 C 0.4134(7) 1.0412(6) 0.7768(5) 0.087(5) Uani 0.395(9) 1 d P B 4
HS2A H 0.4379 1.0728 0.7818 0.131 Uiso 0.395(9) 1 calc PR B 4
HS2B H 0.4464 1.0193 0.7587 0.131 Uiso 0.395(9) 1 calc PR B 4
HS2C H 0.4074 1.0291 0.8173 0.131 Uiso 0.395(9) 1 calc PR B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
P P 0.1023 0.0942 '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'
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
N2 Ni1 N5 97.91(7) . .
N2 Ni1 N4 176.13(7) . .
N5 Ni1 N4 78.30(7) . .
N2 Ni1 N1 78.23(7) . .
N5 Ni1 N1 95.04(7) . .
N4 Ni1 N1 101.24(7) . .
N2 Ni1 N3 78.26(7) . .
N5 Ni1 N3 84.71(7) . .
N4 Ni1 N3 101.97(7) . .
N1 Ni1 N3 156.23(7) . .
N2 Ni1 Cl1 91.43(5) . .
N5 Ni1 Cl1 168.57(5) . .
N4 Ni1 Cl1 92.42(5) . .
N1 Ni1 Cl1 93.30(5) . .
N3 Ni1 Cl1 90.78(5) . .
Ni1 Cl1 Ni1 104.40(3) . 2_655
C1 N1 C5 118.09(19) . .
C1 N1 Ni1 128.01(15) . .
C5 N1 Ni1 113.65(14) . .
C6 N2 C10 121.53(18) . .
C6 N2 Ni1 119.13(14) . .
C10 N2 Ni1 119.33(14) . .
C15 N3 C11 118.08(19) . .
C15 N3 Ni1 128.48(15) . .
C11 N3 Ni1 113.43(14) . .
C21 N4 N4 120.28(12) . 2_655
C21 N4 Ni1 115.05(14) . .
N4 N4 Ni1 123.11(6) 2_655 .
C16 N5 C20 118.76(19) . .
C16 N5 Ni1 122.35(15) . .
C20 N5 Ni1 111.96(14) . .
C35 N6 C34 124.5(2) . .
C30 O1 C31 119.72(19) . .
N1 C1 C2 123.0(2) . .
C3 C2 C1 118.5(2) . .
C2 C3 C4 119.3(2) . .
C5 C4 C3 119.2(2) . .
N1 C5 C4 121.7(2) . .
N1 C5 C6 114.51(18) . .
C4 C5 C6 123.8(2) . .
N2 C6 C7 120.46(19) . .
N2 C6 C5 113.86(18) . .
C7 C6 C5 125.66(19) . .
C8 C7 C6 119.4(2) . .
C7 C8 C9 118.6(2) . .
C7 C8 C25 121.2(2) . .
C9 C8 C25 120.19(19) . .
C10 C9 C8 119.3(2) . .
N2 C10 C9 120.7(2) . .
N2 C10 C11 113.74(18) . .
C9 C10 C11 125.6(2) . .
N3 C11 C12 121.76(19) . .
N3 C11 C10 115.23(18) . .
C12 C11 C10 122.98(19) . .
C13 C12 C11 119.0(2) . .
C14 C13 C12 119.5(2) . .
C15 C14 C13 118.2(2) . .
N3 C15 C14 123.4(2) . .
N5 C16 C17 123.1(2) . .
C16 C17 C18 117.8(2) . .
C16 C17 C35 122.5(2) . .
C18 C17 C35 119.6(2) . .
C19 C18 C17 120.0(2) . .
C18 C19 C20 118.6(2) . .
N5 C20 C19 121.6(2) . .
N5 C20 C21 114.58(18) . .
C19 C20 C21 123.59(19) . .
N4 C21 C22 122.56(19) . .
N4 C21 C20 112.74(18) . .
C22 C21 C20 124.66(18) . .
C22 C22 C23 119.39(13) 2_655 .
C22 C22 C21 116.71(12) 2_655 .
C23 C22 C21 123.90(19) . .
C24 C23 C22 119.3(2) . .
C23 C24 C24 120.85(14) . 2_655
C26 C25 C30 118.9(2) . .
C26 C25 C8 121.2(2) . .
C30 C25 C8 119.8(2) . .
C27 C26 C25 121.1(2) . .
C28 C27 C26 119.5(2) . .
C27 C28 C29 120.7(2) . .
C30 C29 C28 119.9(2) . .
O1 C30 C29 125.0(2) . .
O1 C30 C25 115.0(2) . .
C29 C30 C25 119.9(2) . .
O1 C31 C32 106.1(2) . .
C31 C32 C33 113.6(2) . .
C34 C33 C32 114.0(2) . .
N6 C34 C33 111.3(2) . .
O2 C35 N6 124.7(2) . .
O2 C35 C17 119.9(2) . .
N6 C35 C17 115.4(2) . .
F3 P1 F4 90.88(10) . .
F3 P1 F5 91.54(11) . .
F4 P1 F5 91.02(9) . .
F3 P1 F6 179.06(11) . .
F4 P1 F6 89.32(9) . .
F5 P1 F6 89.38(10) . .
F3 P1 F2 90.21(11) . .
F4 P1 F2 90.40(9) . .
F5 P1 F2 177.74(11) . .
F6 P1 F2 88.87(9) . .
F3 P1 F1 89.97(10) . .
F4 P1 F1 179.12(10) . .
F5 P1 F1 89.16(9) . .
F6 P1 F1 89.82(9) . .
F2 P1 F1 89.40(9) . .
F10 P2 F10 179.997(3) 7_566 .
F10 P2 F11 89.7(6) 7_566 .
F10 P2 F11 90.3(6) . .
F10 P2 F11 90.3(6) 7_566 7_566
F10 P2 F11 89.7(6) . 7_566
F11 P2 F11 180.0(6) . 7_566
F10 P2 F9 40.8(5) 7_566 7_566
F10 P2 F9 139.2(5) . 7_566
F11 P2 F9 129.6(5) . 7_566
F11 P2 F9 50.4(5) 7_566 7_566
F10 P2 F9 139.2(5) 7_566 .
F10 P2 F9 40.8(5) . .
F11 P2 F9 50.4(5) . .
F11 P2 F9 129.6(5) 7_566 .
F9 P2 F9 179.997(1) 7_566 .
F10 P2 F8 49.0(5) 7_566 .
F10 P2 F8 131.1(5) . .
F11 P2 F8 41.5(5) . .
F11 P2 F8 138.5(5) 7_566 .
F9 P2 F8 89.70(18) 7_566 .
F9 P2 F8 90.30(18) . .
F10 P2 F8 131.1(5) 7_566 7_566
F10 P2 F8 48.9(5) . 7_566
F11 P2 F8 138.5(5) . 7_566
F11 P2 F8 41.5(5) 7_566 7_566
F9 P2 F8 90.30(18) 7_566 7_566
F9 P2 F8 89.70(18) . 7_566
F8 P2 F8 179.999(1) . 7_566
F10 P2 F7 91.1(3) 7_566 .
F10 P2 F7 88.9(3) . .
F11 P2 F7 83.4(3) . .
F11 P2 F7 96.6(3) 7_566 .
F9 P2 F7 87.86(12) 7_566 .
F9 P2 F7 92.14(12) . .
F8 P2 F7 92.29(12) . .
F8 P2 F7 87.71(12) 7_566 .
F10 P2 F7 88.9(3) 7_566 7_566
F10 P2 F7 91.1(3) . 7_566
F11 P2 F7 96.6(3) . 7_566
F11 P2 F7 83.4(3) 7_566 7_566
F9 P2 F7 92.14(12) 7_566 7_566
F9 P2 F7 87.86(12) . 7_566
F8 P2 F7 87.72(12) . 7_566
F8 P2 F7 92.29(12) 7_566 7_566
F7 P2 F7 179.996(1) . 7_566
OS1 CS2 CS3 121.0(3) . .
OS1 CS2 CS1 120.8(3) . .
CS3 CS2 CS1 118.1(3) . .
CS5 CS4 CS9 120.0 . .
CS5 CS4 CS10 120.0(2) . .
CS9 CS4 CS10 120.0(2) . .
CS6 CS5 CS4 120.0 . .
CS7 CS6 CS5 120.0 . .
CS6 CS7 CS8 120.0 . .
CS9 CS8 CS7 120.0 . .
CS8 CS9 CS4 120.0 . .
CS13 CS12 CS17 120.0 . .
CS13 CS12 CS18 121.2(6) . .
CS17 CS12 CS18 118.8(6) . .
CS14 CS13 CS12 120.0 . .
CS15 CS14 CS13 120.0 . .
CS14 CS15 CS16 120.0 . .
CS17 CS16 CS15 120.0 . .
CS16 CS17 CS12 120.0 . .
CS20 CS19 CS24 120.0 . .
CS20 CS19 CS25 122.5(14) . .
CS24 CS19 CS25 117.5(14) . .
CS19 CS20 CS21 120.0 . .
CS20 CS21 CS22 120.0 . .
CS23 CS22 CS21 120.0 . .
CS22 CS23 CS24 120.0 . .
CS23 CS24 CS19 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 1.9922(18) .
Ni1 N5 2.0899(18) .
Ni1 N4 2.0932(17) .
Ni1 N1 2.1073(19) .
Ni1 N3 2.1243(18) .
Ni1 Cl1 2.3699(6) .
Cl1 Ni1 2.3699(6) 2_655
N1 C1 1.339(3) .
N1 C5 1.361(3) .
N2 C6 1.336(3) .
N2 C10 1.340(3) .
N3 C15 1.339(3) .
N3 C11 1.353(3) .
N4 C21 1.329(3) .
N4 N4 1.363(3) 2_655
N5 C16 1.338(3) .
N5 C20 1.348(3) .
N6 C35 1.328(3) .
N6 C34 1.454(3) .
O1 C30 1.364(3) .
O1 C31 1.436(3) .
O2 C35 1.225(3) .
C1 C2 1.383(3) .
C2 C3 1.379(3) .
C3 C4 1.386(3) .
C4 C5 1.380(3) .
C5 C6 1.481(3) .
C6 C7 1.392(3) .
C7 C8 1.391(3) .
C8 C9 1.401(3) .
C8 C25 1.480(3) .
C9 C10 1.382(3) .
C10 C11 1.484(3) .
C11 C12 1.387(3) .
C12 C13 1.384(3) .
C13 C14 1.380(3) .
C14 C15 1.379(3) .
C16 C17 1.384(3) .
C17 C18 1.386(3) .
C17 C35 1.513(3) .
C18 C19 1.383(3) .
C19 C20 1.392(3) .
C20 C21 1.487(3) .
C21 C22 1.423(3) .
C22 C22 1.412(4) 2_655
C22 C23 1.414(3) .
C23 C24 1.368(3) .
C24 C24 1.403(5) 2_655
C25 C26 1.388(3) .
C25 C30 1.409(3) .
C26 C27 1.384(3) .
C27 C28 1.382(4) .
C28 C29 1.388(4) .
C29 C30 1.388(3) .
C31 C32 1.504(4) .
C32 C33 1.526(4) .
C33 C34 1.521(4) .
P1 F3 1.5770(18) .
P1 F4 1.5919(16) .
P1 F5 1.5944(16) .
P1 F6 1.6002(16) .
P1 F2 1.6065(16) .
P1 F1 1.6098(16) .
P2 F10 1.567(8) 7_566
P2 F10 1.567(8) .
P2 F11 1.577(7) .
P2 F11 1.577(7) 7_566
P2 F9 1.589(2) 7_566
P2 F9 1.589(2) .
P2 F8 1.592(2) .
P2 F8 1.592(3) 7_566
P2 F7 1.6016(16) .
P2 F7 1.6016(16) 7_566
CS1 CS2 1.487(4) .
CS2 OS1 1.213(3) .
CS2 CS3 1.481(4) .
CS4 CS5 1.3900 .
CS4 CS9 1.3900 .
CS4 CS10 1.509(4) .
CS5 CS6 1.3900 .
CS6 CS7 1.3900 .
CS7 CS8 1.3900 .
CS8 CS9 1.3900 .
CS12 CS13 1.3900 .
CS12 CS17 1.3900 .
CS12 CS18 1.486(7) .
CS13 CS14 1.3900 .
CS14 CS15 1.3900 .
CS15 CS16 1.3900 .
CS16 CS17 1.3900 .
CS19 CS20 1.3900 .
CS19 CS24 1.3900 .
CS19 CS25 1.458(13) .
CS20 CS21 1.3900 .
CS21 CS22 1.3900 .
CS22 CS23 1.3900 .
CS23 CS24 1.3900 .
