# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#------------------ section 1. global information ---------------------------#
data_global

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents


section
;
Introduction
;
;

;
section
;
Experimental
;
;

;
subsection
;
Synthesis and crystallization
;
;

;
subsection
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;
section
;
Results and discussion
;
;

;
# publcif _publ_body_element loop end

_publ_section_synopsis           .
#Added by publCIF


#------------------ audit details-------------------------------------------#
_audit_creation_date             date
_audit_creation_method           'wingx routine cif_update'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             
;
?

2013-09-13 # Formatted by publCIF
;

#------------------ submission details --------------------------------------#
# name and address of author for correspondence
_publ_contact_author_name        "Cattey, Hélène"
_publ_contact_author_address     
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 Avenue Alain Savary
21000 DIJON
France
;
_publ_contact_author_email       hcattey@u-bourgogne.fr
_publ_contact_author_fax         +33-0380393835
_publ_contact_author_phone       +33-0380393665
_publ_requested_journal          'Dalton Trans'
#------------------ title and author list------------------------------------#
_publ_section_title              
;
Versatile Redox Reactivity of triaryl-meso-substituted Nickel (II)
Porphyrin
;

_publ_section_title_footnote     .
loop_
_publ_author_name
_publ_author_address

"Dimé, Abdou K. D."
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
'Devillers*, Charles H.'
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
"Cattey, Hélène"
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
'Habermeyer, Benoit'
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
'Lucas*, Dominique'
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;

#------------------ text ----------------------------------------------------#
_publ_section_abstract           
;
(type here to add abstract)
;
#------------------  section 2. compound(s) details -------------------------#

data_1010cd11_1-Ni


_cell_special_details            ?
#Added by publCIF




_symmetry_space_group_name_hall  'P 2ac 2ab'
#Added by publCIF



_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 N4 Ni'
_chemical_formula_sum            'C40 H28 N4 Ni'
_chemical_formula_weight         623.37

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.8292(4)
_cell_length_b                   17.6253(10)
_cell_length_c                   21.2086(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2926.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    57382
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark violet'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      115(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  KappaCCD
_diffrn_measurement_method       'φ scans (κ = 0) + additional ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6511
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.43
_reflns_number_total             6511
_reflns_number_gt                5757
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD Server Software (Nonius,1998)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+10.6092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_number_reflns         6511
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.1532
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_restrained_S_all      1.276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3972(6) 0.7552(4) 0.6829(2) 0.0248(11) Uani 1 1 d . . .
C2 C 0.4994(8) 0.7973(3) 0.6432(3) 0.0258(12) Uani 1 1 d . . .
C3 C 0.6529(8) 0.8294(3) 0.6648(2) 0.0259(12) Uani 1 1 d . . .
C4 C 0.7544(9) 0.8789(4) 0.6270(3) 0.0307(14) Uani 1 1 d . . .
H4 H 0.7359 0.8918 0.5850 0.037 Uiso 1 1 calc R . .
C5 C 0.8830(8) 0.9032(3) 0.6645(3) 0.0304(14) Uani 1 1 d . . .
H5 H 0.9697 0.9365 0.6530 0.036 Uiso 1 1 calc R . .
C6 C 0.8618(8) 0.8687(3) 0.7250(2) 0.0243(11) Uani 1 1 d . . .
C7 C 0.9713(7) 0.8805(3) 0.7753(2) 0.0203(11) Uani 1 1 d . . .
C8 C 0.9638(7) 0.8358(3) 0.8297(3) 0.0232(12) Uani 1 1 d . . .
C9 C 1.0881(7) 0.8381(3) 0.8794(3) 0.0269(13) Uani 1 1 d . . .
H9 H 1.1730 0.8744 0.8850 0.032 Uiso 1 1 calc R . .
C10 C 1.0572(7) 0.7771(3) 0.9166(3) 0.0265(13) Uani 1 1 d . . .
H10 H 1.1220 0.7618 0.9511 0.032 Uiso 1 1 calc R . .
C11 C 0.9068(6) 0.7404(3) 0.8933(2) 0.0227(11) Uani 1 1 d . . .
C12 C 0.8284(7) 0.6782(3) 0.9222(2) 0.0226(12) Uani 1 1 d . . .
C13 C 0.6622(7) 0.6583(3) 0.9067(2) 0.0225(11) Uani 1 1 d . . .
C14 C 0.5592(8) 0.6098(3) 0.9455(3) 0.0255(13) Uani 1 1 d . . .
H14 H 0.5953 0.5829 0.9807 0.031 Uiso 1 1 calc R . .
C15 C 0.4001(7) 0.6107(4) 0.9212(3) 0.0295(14) Uani 1 1 d . . .
H15 H 0.3052 0.5852 0.9369 0.035 Uiso 1 1 calc R . .
C16 C 0.4054(7) 0.6585(3) 0.8663(3) 0.0251(12) Uani 1 1 d . . .
C17 C 0.2740(7) 0.6668(3) 0.8248(3) 0.0272(13) Uani 1 1 d . . .
H17 H 0.1674 0.6484 0.8367 0.033 Uiso 1 1 calc R . .
C18 C 0.2881(7) 0.7003(3) 0.7665(3) 0.0254(13) Uani 1 1 d . . .
C19 C 0.1585(8) 0.7008(3) 0.7196(3) 0.0317(13) Uani 1 1 d . . .
H19 H 0.0479 0.6824 0.7241 0.038 Uiso 1 1 calc R . .
C20 C 0.2247(7) 0.7327(3) 0.6674(3) 0.0291(14) Uani 1 1 d . . .
H20 H 0.1700 0.7391 0.6288 0.035 Uiso 1 1 calc R . .
C21 C 0.4432(8) 0.8151(3) 0.5780(3) 0.0274(13) Uani 1 1 d . . .
C22 C 0.4415(7) 0.7592(4) 0.5320(3) 0.0294(13) Uani 1 1 d . . .
H22 H 0.4720 0.7098 0.5425 0.035 Uiso 1 1 calc R . .
C23 C 0.3945(7) 0.7762(4) 0.4702(3) 0.0328(15) Uani 1 1 d . . .
H23 H 0.3950 0.7380 0.4399 0.039 Uiso 1 1 calc R . .
C24 C 0.3470(8) 0.8495(4) 0.4531(3) 0.0341(14) Uani 1 1 d . . .
C25 C 0.3475(9) 0.9049(4) 0.5000(3) 0.0347(14) Uani 1 1 d . . .
H25 H 0.3163 0.9543 0.4899 0.042 Uiso 1 1 calc R . .
C26 C 0.3935(8) 0.8878(4) 0.5614(3) 0.0349(15) Uani 1 1 d . . .
H26 H 0.3911 0.9256 0.5919 0.042 Uiso 1 1 calc R . .
C27 C 0.2970(10) 0.8685(4) 0.3868(3) 0.0455(19) Uani 1 1 d . . .
H27A H 0.3787 0.9032 0.3692 0.068 Uiso 1 1 calc R . .
H27B H 0.1859 0.8916 0.3867 0.068 Uiso 1 1 calc R . .
H27C H 0.2944 0.8230 0.3619 0.068 Uiso 1 1 calc R . .
C28 C 1.1137(7) 0.9364(3) 0.7669(3) 0.0222(11) Uani 1 1 d . . .
C29 C 1.0766(8) 1.0116(3) 0.7514(3) 0.0278(13) Uani 1 1 d . . .
H29 H 0.9638 1.0280 0.7503 0.033 Uiso 1 1 calc R . .
C30 C 1.2085(8) 1.0621(4) 0.7375(3) 0.0305(14) Uani 1 1 d . . .
H30 H 1.1829 1.1117 0.7257 0.037 Uiso 1 1 calc R . .
C31 C 1.3772(8) 1.0390(3) 0.7411(3) 0.0292(13) Uani 1 1 d . . .
H31 H 1.4650 1.0731 0.7329 0.035 Uiso 1 1 calc R . .
C32 C 1.4142(8) 0.9648(4) 0.7571(3) 0.0299(13) Uani 1 1 d . . .
H32 H 1.5272 0.9489 0.7598 0.036 Uiso 1 1 calc R . .
C33 C 1.2841(8) 0.9146(3) 0.7689(3) 0.0281(13) Uani 1 1 d . . .
H33 H 1.3107 0.8645 0.7785 0.034 Uiso 1 1 calc R . .
C34 C 0.9213(7) 0.6322(3) 0.9693(3) 0.0240(12) Uani 1 1 d . . .
C35 C 0.9826(8) 0.6587(4) 1.0271(3) 0.0300(14) Uani 1 1 d . . .
H35 H 0.9649 0.7091 1.0383 0.036 Uiso 1 1 calc R . .
C36 C 1.0695(9) 0.6110(4) 1.0681(3) 0.0316(14) Uani 1 1 d . . .
H36 H 1.1088 0.6304 1.1062 0.038 Uiso 1 1 calc R . .
C37 C 1.0996(7) 0.5355(4) 1.0539(3) 0.0301(14) Uani 1 1 d . . .
C38 C 1.0356(8) 0.5080(4) 0.9974(3) 0.0296(13) Uani 1 1 d . . .
H38 H 1.0515 0.4572 0.9872 0.035 Uiso 1 1 calc R . .
C39 C 0.9481(7) 0.5550(3) 0.9556(3) 0.0263(12) Uani 1 1 d . . .
H39 H 0.9067 0.5350 0.9180 0.032 Uiso 1 1 calc R . .
C40 C 1.1989(9) 0.4852(4) 1.0980(3) 0.0449(18) Uani 1 1 d . . .
H40A H 1.2666 0.5160 1.1257 0.067 Uiso 1 1 calc R . .
H40B H 1.2723 0.4525 1.0741 0.067 Uiso 1 1 calc R . .
H40C H 1.1210 0.4551 1.1224 0.067 Uiso 1 1 calc R . .
N1 N 0.4357(6) 0.7347(3) 0.7443(2) 0.0240(10) Uani 1 1 d . . .
N2 N 0.7212(6) 0.8217(3) 0.7243(2) 0.0232(10) Uani 1 1 d . . .
N3 N 0.8481(6) 0.7776(2) 0.83940(19) 0.0210(9) Uani 1 1 d . . .
N4 N 0.5668(6) 0.6889(3) 0.8584(2) 0.0207(10) Uani 1 1 d . . .
Ni Ni 0.64329(8) 0.75537(4) 0.79146(3) 0.01991(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.378(8) . ?
C1 N1 1.386(7) . ?
C1 C20 1.445(8) . ?
C2 C3 1.405(8) . ?
C2 C21 1.484(8) . ?
C3 N2 1.376(7) . ?
C3 C4 1.427(8) . ?
C4 C5 1.352(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.430(7) . ?
C5 H5 0.9300 . ?
C6 N2 1.378(7) . ?
C6 C7 1.385(8) . ?
C7 C8 1.396(8) . ?
C7 C28 1.500(7) . ?
C8 N3 1.384(7) . ?
C8 C9 1.436(8) . ?
C9 C10 1.356(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.431(8) . ?
C10 H10 0.9300 . ?
C11 N3 1.395(7) . ?
C11 C12 1.398(8) . ?
C12 C13 1.387(8) . ?
C12 C34 1.479(8) . ?
C13 N4 1.378(7) . ?
C13 C14 1.433(8) . ?
C14 C15 1.348(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.437(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.362(8) . ?
C16 N4 1.383(7) . ?
C17 C18 1.375(8) . ?
C17 H17 0.9300 . ?
C18 N1 1.387(7) . ?
C18 C19 1.422(8) . ?
C19 C20 1.345(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.384(9) . ?
C21 C22 1.387(8) . ?
C22 C23 1.394(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(9) . ?
C24 C27 1.499(9) . ?
C25 C26 1.383(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C33 1.388(8) . ?
C28 C29 1.396(8) . ?
C29 C30 1.395(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.380(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(8) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.397(8) . ?
C34 C39 1.406(8) . ?
C35 C36 1.386(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.385(9) . ?
C37 C40 1.506(9) . ?
C38 C39 1.394(8) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N1 Ni 1.942(4) . ?
N2 Ni 1.941(5) . ?
N3 Ni 1.939(5) . ?
N4 Ni 1.936(5) . ?

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
C2 C1 N1 126.1(5) . . ?
C2 C1 C20 123.5(5) . . ?
N1 C1 C20 110.2(5) . . ?
C1 C2 C3 120.9(5) . . ?
C1 C2 C21 120.7(5) . . ?
C3 C2 C21 118.2(5) . . ?
N2 C3 C2 126.3(5) . . ?
N2 C3 C4 111.0(5) . . ?
C2 C3 C4 122.6(5) . . ?
C5 C4 C3 106.2(5) . . ?
C5 C4 H4 126.9 . . ?
C3 C4 H4 126.9 . . ?
C4 C5 C6 107.8(5) . . ?
C4 C5 H5 126.1 . . ?
C6 C5 H5 126.1 . . ?
N2 C6 C7 126.4(5) . . ?
N2 C6 C5 109.8(5) . . ?
C7 C6 C5 123.8(5) . . ?
C6 C7 C8 121.7(5) . . ?
C6 C7 C28 117.8(5) . . ?
C8 C7 C28 120.0(5) . . ?
N3 C8 C7 124.6(5) . . ?
N3 C8 C9 110.8(5) . . ?
C7 C8 C9 124.2(5) . . ?
C10 C9 C8 106.5(5) . . ?
C10 C9 H9 126.7 . . ?
C8 C9 H9 126.7 . . ?
C9 C10 C11 107.7(5) . . ?
C9 C10 H10 126.2 . . ?
C11 C10 H10 126.2 . . ?
N3 C11 C12 125.6(5) . . ?
N3 C11 C10 110.0(5) . . ?
C12 C11 C10 124.3(5) . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 C34 118.8(5) . . ?
C11 C12 C34 120.7(5) . . ?
N4 C13 C12 125.8(5) . . ?
N4 C13 C14 110.8(5) . . ?
C12 C13 C14 122.9(5) . . ?
C15 C14 C13 107.1(5) . . ?
C15 C14 H14 126.4 . . ?
C13 C14 H14 126.4 . . ?
C14 C15 C16 106.8(5) . . ?
C14 C15 H15 126.6 . . ?
C16 C15 H15 126.6 . . ?
C17 C16 N4 124.8(5) . . ?
C17 C16 C15 124.4(5) . . ?
N4 C16 C15 110.6(5) . . ?
C16 C17 C18 124.5(5) . . ?
C16 C17 H17 117.7 . . ?
C18 C17 H17 117.7 . . ?
C17 C18 N1 124.0(5) . . ?
C17 C18 C19 125.1(5) . . ?
N1 C18 C19 110.8(5) . . ?
C20 C19 C18 107.7(5) . . ?
C20 C19 H19 126.2 . . ?
C18 C19 H19 126.2 . . ?
C19 C20 C1 106.8(5) . . ?
C19 C20 H20 126.6 . . ?
C1 C20 H20 126.6 . . ?
C26 C21 C22 118.4(5) . . ?
C26 C21 C2 121.1(5) . . ?
C22 C21 C2 120.5(5) . . ?
C21 C22 C23 120.7(6) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 121.0(6) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 117.7(6) . . ?
C23 C24 C27 121.4(6) . . ?
C25 C24 C27 120.9(6) . . ?
C26 C25 C24 121.2(6) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 121.0(6) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 118.0(5) . . ?
C33 C28 C7 121.9(5) . . ?
C29 C28 C7 119.9(5) . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.6(6) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C31 119.9(6) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 121.9(6) . . ?
C32 C33 H33 119.0 . . ?
C28 C33 H33 119.0 . . ?
C35 C34 C39 117.0(6) . . ?
C35 C34 C12 125.4(5) . . ?
C39 C34 C12 117.6(5) . . ?
C36 C35 C34 121.1(6) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 121.9(6) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 117.5(6) . . ?
C38 C37 C40 121.3(6) . . ?
C36 C37 C40 121.2(6) . . ?
C37 C38 C39 121.4(6) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C34 121.1(6) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1 N1 C18 104.6(5) . . ?
C1 N1 Ni 128.1(4) . . ?
C18 N1 Ni 127.2(4) . . ?
C3 N2 C6 105.1(5) . . ?
C3 N2 Ni 127.6(4) . . ?
C6 N2 Ni 127.2(4) . . ?
C8 N3 C11 104.8(5) . . ?
C8 N3 Ni 127.8(4) . . ?
C11 N3 Ni 127.4(4) . . ?
C13 N4 C16 104.7(5) . . ?
C13 N4 Ni 127.9(4) . . ?
C16 N4 Ni 127.3(4) . . ?
N4 Ni N3 89.63(18) . . ?
N4 Ni N2 179.6(2) . . ?
N3 Ni N2 90.19(18) . . ?
N4 Ni N1 90.29(19) . . ?
N3 Ni N1 178.8(2) . . ?
N2 Ni N1 89.89(19) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.099
_database_code_depnum_ccdc_archive 'CCDC 981910'
#------------------ section 1. global information ---------------------------#
data_global

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents


section
;
Introduction
;
;

;
section
;
Experimental
;
;

;
subsection
;
Synthesis and crystallization
;
;

;
subsection
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;
section
;
Results and discussion
;
;

;
# publcif _publ_body_element loop end

_publ_section_synopsis           .
#Added by publCIF


#------------------ audit details-------------------------------------------#
_audit_creation_date             date
_audit_creation_method           'wingx routine cif_update'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             
;
?

2013-09-13 # Formatted by publCIF
;

#------------------ submission details --------------------------------------#
# name and address of author for correspondence
_publ_contact_author_name        "Cattey, Hélène"
_publ_contact_author_address     
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 Avenue Alain Savary
21000 DIJON
France
;
_publ_contact_author_email       hcattey@u-bourgogne.fr
_publ_contact_author_fax         +33-0380393835
_publ_contact_author_phone       +33-0380393665
_publ_requested_journal          'Dalton Trans'
#------------------ title and author list------------------------------------#
_publ_section_title              
;
Versatile Redox Reactivity of triaryl-meso-substituted Nickel (II)
Porphyrin
;

_publ_section_title_footnote     .
loop_
_publ_author_name
_publ_author_address

"Dimé, Abdou K. D."
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
'Devillers*, Charles H.'
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
"Cattey, Hélène"
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
'Habermeyer, Benoit'
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
'Lucas*, Dominique'
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;

#------------------ text ----------------------------------------------------#
_publ_section_abstract           
;
(type here to add abstract)
;

#-----------------------------------------------------------#

data_1202cd25_1-Ni-Cl


_symmetry_space_group_name_hall  '-P 1'
#Added by publCIF




_cell_special_details            ?
#Added by publCIF



_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H27 Cl N4 Ni, C6 H14'
_chemical_formula_sum            'C46 H41 Cl N4 Ni'
_chemical_formula_weight         743.99

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'


loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3951(3)
_cell_length_b                   13.5257(5)
_cell_length_c                   13.7389(5)
_cell_angle_alpha                109.8120(10)
_cell_angle_beta                 106.495(2)
_cell_angle_gamma                100.456(2)
_cell_volume                     1817.43(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    22348
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            'light red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      115(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  KappaCCD
_diffrn_measurement_method       'φ scans (κ = 0) + additional ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_number            15454
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.595
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8223
_reflns_number_gt                6505
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'KappaCCD Server Software (Nonius,1998)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+4.5084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8223
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.39066(4) 0.31658(3) 0.44715(3) 0.02089(12) Uani 1 1 d . . . . .
Cl Cl 0.49610(9) 0.65900(8) 0.80438(7) 0.0343(2) Uani 1 1 d . . . . .
N1 N 0.5086(3) 0.3720(2) 0.6011(2) 0.0226(6) Uani 1 1 d . . . . .
N2 N 0.4661(2) 0.1979(2) 0.4054(2) 0.0221(6) Uani 1 1 d . . . . .
N3 N 0.2650(2) 0.2551(2) 0.2959(2) 0.0214(5) Uani 1 1 d . . . . .
N4 N 0.3226(2) 0.4410(2) 0.4863(2) 0.0217(5) Uani 1 1 d . . . . .
C1 C 0.5216(3) 0.4654(3) 0.6913(3) 0.0257(7) Uani 1 1 d . . . . .
C2 C 0.6048(4) 0.4703(3) 0.7929(3) 0.0348(8) Uani 1 1 d . . . . .
H2 H 0.6267 0.5247 0.8639 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6461(4) 0.3809(3) 0.7668(3) 0.0340(8) Uani 1 1 d . . . . .
H3 H 0.7006 0.3614 0.8167 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5903(3) 0.3217(3) 0.6481(3) 0.0266(7) Uani 1 1 d . . . . .
C5 C 0.6236(3) 0.2331(3) 0.5886(3) 0.0251(7) Uani 1 1 d . . . . .
C6 C 0.5694(3) 0.1809(3) 0.4730(3) 0.0238(7) Uani 1 1 d . . . . .
C7 C 0.6159(3) 0.1030(3) 0.4066(3) 0.0282(7) Uani 1 1 d . . . . .
H7 H 0.6857 0.0798 0.4329 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5398(3) 0.0695(3) 0.2989(3) 0.0275(7) Uani 1 1 d . . . . .
H8 H 0.5477 0.0196 0.2369 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4441(3) 0.1256(3) 0.2983(3) 0.0248(7) Uani 1 1 d . . . . .
C10 C 0.3404(3) 0.1036(3) 0.2034(3) 0.0251(7) Uani 1 1 d . . . . .
C11 C 0.2515(3) 0.1608(3) 0.2069(3) 0.0242(7) Uani 1 1 d . . . . .
C12 C 0.1332(3) 0.1305(3) 0.1150(3) 0.0285(7) Uani 1 1 d . . . . .
H12 H 0.1022 0.0688 0.0474 0.034 Uiso 1 1 calc R U . . .
C13 C 0.0755(3) 0.2080(3) 0.1450(3) 0.0276(7) Uani 1 1 d . . . . .
H13 H -0.0032 0.2097 0.1025 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1594(3) 0.2878(3) 0.2553(3) 0.0246(7) Uani 1 1 d . . . . .
C15 C 0.1412(3) 0.3876(3) 0.3098(3) 0.0229(6) Uani 1 1 d . . . . .
C16 C 0.2237(3) 0.4616(3) 0.4170(3) 0.0230(6) Uani 1 1 d . . . . .
C17 C 0.2149(3) 0.5690(3) 0.4747(3) 0.0254(7) Uani 1 1 d . . . . .
H17 H 0.1575 0.6020 0.4455 0.030 Uiso 1 1 calc R U . . .
C18 C 0.3040(3) 0.6130(3) 0.5777(3) 0.0258(7) Uani 1 1 d . . . . .
H18 H 0.3202 0.6820 0.6335 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3701(3) 0.5335(3) 0.5860(3) 0.0229(6) Uani 1 1 d . . . . .
C20 C 0.4604(3) 0.5427(3) 0.6822(3) 0.0258(7) Uani 1 1 d . . . . .
C21 C 0.7272(3) 0.1966(3) 0.6488(3) 0.0268(7) Uani 1 1 d . . . . .
C22 C 0.7069(3) 0.0865(3) 0.6331(3) 0.0297(7) Uani 1 1 d . . . . .
H22 H 0.6266 0.0349 0.5872 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8058(4) 0.0534(3) 0.6855(3) 0.0318(8) Uani 1 1 d . . . . .
H23 H 0.7911 -0.0206 0.6731 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9261(3) 0.1286(3) 0.7560(3) 0.0324(8) Uani 1 1 d . . . . .
C25 C 0.9456(3) 0.2382(3) 0.7726(3) 0.0329(8) Uani 1 1 d . . . . .
H25 H 1.0252 0.2900 0.8206 0.039 Uiso 1 1 calc R U . . .
C26 C 0.8486(3) 0.2721(3) 0.7188(3) 0.0304(7) Uani 1 1 d . . . . .
H26 H 0.8646 0.3457 0.7295 0.036 Uiso 1 1 calc R U . . .
C27 C 1.0340(4) 0.0923(4) 0.8128(4) 0.0447(10) Uani 1 1 d . . . . .
H27A H 1.0835 0.0741 0.7671 0.067 Uiso 1 1 calc R U . . .
H27B H 0.9983 0.0287 0.8236 0.067 Uiso 1 1 calc R U . . .
H27C H 1.0884 0.1512 0.8838 0.067 Uiso 1 1 calc R U . . .
C28 C 0.3221(3) 0.0149(3) 0.0941(3) 0.0275(7) Uani 1 1 d . . . . .
C29 C 0.3163(4) 0.0414(3) 0.0038(3) 0.0339(8) Uani 1 1 d . . . . .
H29 H 0.3245 0.1138 0.0122 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2982(4) -0.0394(4) -0.0993(3) 0.0408(9) Uani 1 1 d . . . . .
H30 H 0.2931 -0.0211 -0.1595 0.049 Uiso 1 1 calc R U . . .
C31 C 0.2878(4) -0.1472(4) -0.1116(3) 0.0449(11) Uani 1 1 d . . . . .
H31 H 0.2765 -0.2013 -0.1799 0.054 Uiso 1 1 calc R U . . .
C32 C 0.2945(4) -0.1736(3) -0.0223(3) 0.0410(10) Uani 1 1 d . . . . .
H32 H 0.2889 -0.2456 -0.0305 0.049 Uiso 1 1 calc R U . . .
C33 C 0.3093(4) -0.0944(3) 0.0800(3) 0.0344(8) Uani 1 1 d . . . . .
H33 H 0.3107 -0.1140 0.1389 0.041 Uiso 1 1 calc R U . . .
C34 C 0.0315(3) 0.4178(3) 0.2506(3) 0.0241(7) Uani 1 1 d . . . . .
C35 C 0.0168(3) 0.4245(3) 0.1490(3) 0.0283(7) Uani 1 1 d . . . . .
H35 H 0.0767 0.4097 0.1166 0.034 Uiso 1 1 calc R U . . .
C36 C -0.0857(3) 0.4528(3) 0.0957(3) 0.0312(8) Uani 1 1 d . . . . .
H36 H -0.0946 0.4552 0.0272 0.037 Uiso 1 1 calc R U . . .
C37 C -0.1756(3) 0.4778(3) 0.1425(3) 0.0296(7) Uani 1 1 d . . . . .
C38 C -0.1609(3) 0.4721(3) 0.2438(3) 0.0290(7) Uani 1 1 d . . . . .
H38 H -0.2199 0.4887 0.2766 0.035 Uiso 1 1 calc R U . . .
C39 C -0.0597(3) 0.4421(3) 0.2970(3) 0.0258(7) Uani 1 1 d . . . . .
H39 H -0.0524 0.4381 0.3646 0.031 Uiso 1 1 calc R U . . .
C40 C -0.2890(4) 0.5067(3) 0.0830(3) 0.0375(9) Uani 1 1 d . . . . .
H40A H -0.3378 0.5252 0.1293 0.056 Uiso 1 1 calc R U . . .
H40B H -0.3426 0.4445 0.0141 0.056 Uiso 1 1 calc R U . . .
H40C H -0.2584 0.5687 0.0678 0.056 Uiso 1 1 calc R U . . .
C41 C -0.0476(6) 0.1904(5) 0.3941(5) 0.0726(16) Uani 1 1 d . . . . .
H41A H -0.0040 0.1792 0.3428 0.109 Uiso 1 1 calc R U . . .
H41B H -0.1005 0.2361 0.3820 0.109 Uiso 1 1 calc R U . . .
H41C H -0.1005 0.1204 0.3825 0.109 Uiso 1 1 calc R U . . .
C42 C 0.0503(5) 0.2463(4) 0.5122(4) 0.0600(13) Uani 1 1 d . . . . .
H42A H 0.0051 0.2609 0.5631 0.072 Uiso 1 1 calc R U . . .
H42B H 0.1028 0.3170 0.5229 0.072 Uiso 1 1 calc R U . . .
C43 C 0.1378(5) 0.1810(4) 0.5428(5) 0.0653(15) Uani 1 1 d . . . . .
H43A H 0.1868 0.1704 0.4948 0.078 Uiso 1 1 calc R U . . .
H43B H 0.0851 0.1087 0.5277 0.078 Uiso 1 1 calc R U . . .
C44 C 0.2313(5) 0.2340(4) 0.6637(4) 0.0554(12) Uani 1 1 d . . . . .
H44A H 0.2869 0.3045 0.6771 0.066 Uiso 1 1 calc R U . . .
H44B H 0.1821 0.2490 0.7112 0.066 Uiso 1 1 calc R U . . .
C45 C 0.3157(5) 0.1681(4) 0.6997(6) 0.0751(18) Uani 1 1 d . . . . .
H45A H 0.2614 0.0947 0.6802 0.090 Uiso 1 1 calc R U . . .
H45B H 0.3726 0.1600 0.6587 0.090 Uiso 1 1 calc R U . . .
C46 C 0.3958(5) 0.2201(5) 0.8231(6) 0.0788(19) Uani 1 1 d . . . . .
H46A H 0.4514 0.2921 0.8429 0.118 Uiso 1 1 calc R U . . .
H46B H 0.4468 0.1747 0.8404 0.118 Uiso 1 1 calc R U . . .
H46C H 0.3402 0.2267 0.8644 0.118 Uiso 1 1 calc R U . . .


_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 N3 1.941(3) . ?
Ni N1 1.946(3) . ?
Ni N2 1.950(3) . ?
Ni N4 1.955(3) . ?
Cl C20 1.746(3) . ?
N1 C1 1.384(4) . ?
N1 C4 1.390(4) . ?
N2 C9 1.383(4) . ?
N2 C6 1.387(4) . ?
N3 C11 1.382(4) . ?
N3 C14 1.391(4) . ?
N4 C19 1.381(4) . ?
N4 C16 1.392(4) . ?
C1 C20 1.378(5) . ?
C1 C2 1.419(5) . ?
C2 C3 1.348(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.431(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(5) . ?
C5 C6 1.388(5) . ?
C5 C21 1.502(4) . ?
C6 C7 1.431(5) . ?
C7 C8 1.350(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.436(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(5) . ?
C10 C11 1.383(5) . ?
C10 C28 1.500(5) . ?
C11 C12 1.436(5) . ?
C12 C13 1.346(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.438(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(4) . ?
C15 C16 1.388(5) . ?
C15 C34 1.492(4) . ?
C16 C17 1.438(4) . ?
C17 C18 1.335(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.437(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(5) . ?
C21 C22 1.395(5) . ?
C21 C26 1.395(5) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(5) . ?
C24 C27 1.515(5) . ?
C25 C26 1.389(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.392(5) . ?
C28 C33 1.399(5) . ?
C29 C30 1.395(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.395(5) . ?
C34 C39 1.397(5) . ?
C35 C36 1.384(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.389(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.384(5) . ?
C37 C40 1.513(5) . ?
C38 C39 1.386(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.511(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.511(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.523(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.518(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.511(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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
N3 Ni N1 176.12(12) . . ?
N3 Ni N2 90.14(11) . . ?
N1 Ni N2 89.85(11) . . ?
N3 Ni N4 89.82(11) . . ?
N1 Ni N4 90.45(11) . . ?
N2 Ni N4 176.34(12) . . ?
C1 N1 C4 103.9(3) . . ?
C1 N1 Ni 128.0(2) . . ?
C4 N1 Ni 127.9(2) . . ?
C9 N2 C6 104.7(3) . . ?
C9 N2 Ni 126.6(2) . . ?
C6 N2 Ni 127.6(2) . . ?
C11 N3 C14 103.9(3) . . ?
C11 N3 Ni 127.6(2) . . ?
C14 N3 Ni 128.1(2) . . ?
C19 N4 C16 104.4(3) . . ?
C19 N4 Ni 127.5(2) . . ?
C16 N4 Ni 127.8(2) . . ?
C20 C1 N1 123.7(3) . . ?
C20 C1 C2 124.9(3) . . ?
N1 C1 C2 111.4(3) . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.2(3) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
C5 C4 N1 125.2(3) . . ?
C5 C4 C3 124.1(3) . . ?
N1 C4 C3 110.5(3) . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 C21 119.9(3) . . ?
C6 C5 C21 118.3(3) . . ?
N2 C6 C5 125.7(3) . . ?
N2 C6 C7 110.4(3) . . ?
C5 C6 C7 123.9(3) . . ?
C8 C7 C6 107.3(3) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 106.9(3) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C10 125.5(3) . . ?
N2 C9 C8 110.5(3) . . ?
C10 C9 C8 123.8(3) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 C28 118.7(3) . . ?
C9 C10 C28 119.6(3) . . ?
N3 C11 C10 125.5(3) . . ?
N3 C11 C12 111.0(3) . . ?
C10 C11 C12 123.5(3) . . ?
C13 C12 C11 107.2(3) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 106.7(3) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
C15 C14 N3 124.9(3) . . ?
C15 C14 C13 124.1(3) . . ?
N3 C14 C13 110.9(3) . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 C34 118.7(3) . . ?
C14 C15 C34 119.1(3) . . ?
C15 C16 N4 125.3(3) . . ?
C15 C16 C17 124.6(3) . . ?
N4 C16 C17 110.1(3) . . ?
C18 C17 C16 107.6(3) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
C17 C18 C19 107.0(3) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
C20 C19 N4 123.8(3) . . ?
C20 C19 C18 125.1(3) . . ?
N4 C19 C18 110.8(3) . . ?
C19 C20 C1 125.4(3) . . ?
C19 C20 Cl 117.5(3) . . ?
C1 C20 Cl 117.1(3) . . ?
C22 C21 C26 118.3(3) . . ?
C22 C21 C5 121.3(3) . . ?
C26 C21 C5 120.3(3) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 118.2(3) . . ?
C25 C24 C27 120.6(4) . . ?
C23 C24 C27 121.2(3) . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 118.9(3) . . ?
C29 C28 C10 119.3(3) . . ?
C33 C28 C10 121.7(3) . . ?
C28 C29 C30 120.7(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 121.1(4) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
C35 C34 C39 117.7(3) . . ?
C35 C34 C15 121.9(3) . . ?
C39 C34 C15 120.4(3) . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 121.3(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 118.1(3) . . ?
C38 C37 C40 120.7(3) . . ?
C36 C37 C40 121.2(3) . . ?
C37 C38 C39 121.1(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 121.0(3) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 C43 114.7(5) . . ?
C41 C42 H42A 108.6 . . ?
C43 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
C43 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 C44 114.8(4) . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43B 108.6 . . ?
C44 C43 H43B 108.6 . . ?
H43A C43 H43B 107.5 . . ?
C45 C44 C43 116.6(4) . . ?
C45 C44 H44A 108.2 . . ?
C43 C44 H44A 108.2 . . ?
C45 C44 H44B 108.2 . . ?
C43 C44 H44B 108.2 . . ?
H44A C44 H44B 107.3 . . ?
C46 C45 C44 113.6(4) . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.084
_database_code_depnum_ccdc_archive 'CCDC 981911'
#------------------ section 1. global information ---------------------------#
data_global

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents


section
;
Introduction
;
;

;
section
;
Experimental
;
;

;
subsection
;
Synthesis and crystallization
;
;

;
subsection
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;
section
;
Results and discussion
;
;

;
# publcif _publ_body_element loop end

_publ_section_synopsis           .
#Added by publCIF


#------------------ audit details-------------------------------------------#
_audit_creation_date             date
_audit_creation_method           'wingx routine cif_update'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             
;
?

2013-09-13 # Formatted by publCIF
;

#------------------ submission details --------------------------------------#
# name and address of author for correspondence
_publ_contact_author_name        "Cattey, Hélène"
_publ_contact_author_address     
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 Avenue Alain Savary
21000 DIJON
France
;
_publ_contact_author_email       hcattey@u-bourgogne.fr
_publ_contact_author_fax         +33-0380393835
_publ_contact_author_phone       +33-0380393665
_publ_requested_journal          'Dalton Trans'
#------------------ title and author list------------------------------------#
_publ_section_title              
;
Versatile Redox Reactivity of triaryl-meso-substituted Nickel (II)
Porphyrin
;

_publ_section_title_footnote     .
loop_
_publ_author_name
_publ_author_address

"Dimé, Abdou K. D."
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
'Devillers*, Charles H.'
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
"Cattey, Hélène"
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
'Habermeyer, Benoit'
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
'Lucas*, Dominique'
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;

#------------------ text ----------------------------------------------------#
_publ_section_abstract           
;
(type here to add abstract)
;




#-----------------------------------------------------------#

data_1107cd18_1-Ni-P+


_symmetry_space_group_name_hall  '-P 1'
#Added by publCIF




_cell_special_details            ?
#Added by publCIF



_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H42 N4 Ni P, F6 P'
_chemical_formula_sum            'C58 H42 F6 N4 Ni P2'
_chemical_formula_weight         1029.61

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'
P P 0.1023 0.0942 '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                   9.3136(4)
_cell_length_b                   15.5847(6)
_cell_length_c                   16.2590(7)
_cell_angle_alpha                87.634(2)
_cell_angle_beta                 83.678(2)
_cell_angle_gamma                84.350(2)
_cell_volume                     2333.14(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    25910
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      115(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  KappaCCD
_diffrn_measurement_method       'φ scans (κ = 0) + additional ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18462
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         27.53
_reflns_number_total             10535
_reflns_number_gt                7401
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD Server Software (Nonius,1998)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+21.6158P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10535
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.1051
_refine_ls_wR_factor_ref         0.2303
_refine_ls_wR_factor_gt          0.2069
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
P2 P 0.2984(2) 0.36988(14) 0.35854(14) 0.0368(5) Uani 1 1 d . . .
F1 F 0.3694(6) 0.3842(4) 0.4416(3) 0.0677(17) Uani 1 1 d . . .
F2 F 0.2271(6) 0.3559(4) 0.2768(3) 0.0663(17) Uani 1 1 d . . .
F3 F 0.3625(8) 0.2708(4) 0.3606(6) 0.099(3) Uani 1 1 d . . .
F4 F 0.2332(8) 0.4671(4) 0.3603(4) 0.0766(19) Uani 1 1 d . . .
F5 F 0.4411(7) 0.3951(5) 0.3063(4) 0.081(2) Uani 1 1 d . . .
F6 F 0.1548(6) 0.3418(4) 0.4125(4) 0.0736(18) Uani 1 1 d . . .
Ni Ni 0.85850(9) 0.22586(5) 0.97736(5) 0.01606(19) Uani 1 1 d . . .
P1 P 1.02779(18) 0.29229(10) 0.67325(10) 0.0193(3) Uani 1 1 d . . .
N1 N 0.8502(6) 0.1680(3) 0.8770(3) 0.0177(11) Uani 1 1 d . . .
N2 N 0.8480(6) 0.1189(3) 1.0392(3) 0.0172(10) Uani 1 1 d . . .
N3 N 0.8653(6) 0.2847(3) 1.0771(3) 0.0212(11) Uani 1 1 d . . .
N4 N 0.8678(6) 0.3325(3) 0.9145(3) 0.0172(11) Uani 1 1 d . . .
C1 C 0.9119(7) 0.3450(4) 0.8322(4) 0.0178(12) Uani 1 1 d . . .
C2 C 0.9440(7) 0.2770(4) 0.7779(4) 0.0190(12) Uani 1 1 d . . .
C3 C 0.8956(7) 0.1948(4) 0.7985(4) 0.0185(12) Uani 1 1 d . . .
C4 C 0.8702(7) 0.1322(4) 0.7403(4) 0.0228(13) Uani 1 1 d . . .
H4 H 0.8953 0.1348 0.6833 0.027 Uiso 1 1 calc R . .
C5 C 0.8032(7) 0.0692(4) 0.7838(4) 0.0215(13) Uani 1 1 d . . .
H5 H 0.7688 0.0216 0.7624 0.026 Uiso 1 1 calc R . .
C6 C 0.7951(7) 0.0899(4) 0.8702(4) 0.0179(12) Uani 1 1 d . . .
C7 C 0.7633(7) 0.0315(4) 0.9350(4) 0.0196(13) Uani 1 1 d . . .
C8 C 0.8024(7) 0.0434(4) 1.0141(4) 0.0185(12) Uani 1 1 d . . .
C9 C 0.8150(7) -0.0218(4) 1.0777(4) 0.0197(13) Uani 1 1 d . . .
H9 H 0.7886 -0.0777 1.0763 0.024 Uiso 1 1 calc R . .
C10 C 0.8715(7) 0.0120(4) 1.1401(4) 0.0208(13) Uani 1 1 d . . .
H10 H 0.8966 -0.0169 1.1884 0.025 Uiso 1 1 calc R . .
C11 C 0.8862(7) 0.1017(4) 1.1182(4) 0.0201(13) Uani 1 1 d . . .
C12 C 0.9181(7) 0.1629(4) 1.1722(4) 0.0209(13) Uani 1 1 d . . .
C13 C 0.9003(7) 0.2506(4) 1.1529(4) 0.0202(13) Uani 1 1 d . . .
C14 C 0.8933(8) 0.3179(4) 1.2118(4) 0.0276(15) Uani 1 1 d . . .
H14 H 0.9179 0.3121 1.2658 0.033 Uiso 1 1 calc R . .
C15 C 0.8434(8) 0.3913(4) 1.1724(4) 0.0242(14) Uani 1 1 d . . .
H15 H 0.8227 0.4453 1.1954 0.029 Uiso 1 1 calc R . .
C16 C 0.8284(7) 0.3708(4) 1.0896(4) 0.0203(13) Uani 1 1 d . . .
C17 C 0.7903(6) 0.4322(4) 1.0275(4) 0.0180(12) Uani 1 1 d . . .
C18 C 0.8202(7) 0.4137(4) 0.9454(4) 0.0197(13) Uani 1 1 d . . .
C19 C 0.8295(7) 0.4778(4) 0.8781(4) 0.0216(13) Uani 1 1 d . . .
H19 H 0.7984 0.5362 0.8812 0.026 Uiso 1 1 calc R . .
C20 C 0.8920(7) 0.4364(4) 0.8101(4) 0.0221(13) Uani 1 1 d . . .
H20 H 0.9177 0.4617 0.7585 0.026 Uiso 1 1 calc R . .
C21 C 1.1202(7) 0.3883(4) 0.6580(4) 0.0227(13) Uani 1 1 d . . .
C22 C 1.2416(7) 0.3927(4) 0.7005(4) 0.0249(14) Uani 1 1 d . . .
H22 H 1.2657 0.3500 0.7396 0.030 Uiso 1 1 calc R . .
C23 C 1.3261(7) 0.4613(4) 0.6839(4) 0.0255(14) Uani 1 1 d . . .
H23 H 1.4080 0.4640 0.7113 0.031 Uiso 1 1 calc R . .
C24 C 1.2887(9) 0.5251(5) 0.6271(5) 0.0339(17) Uani 1 1 d . . .
H24 H 1.3454 0.5709 0.6160 0.041 Uiso 1 1 calc R . .
C25 C 1.1674(10) 0.5212(5) 0.5865(5) 0.043(2) Uani 1 1 d . . .
H25 H 1.1412 0.5654 0.5493 0.051 Uiso 1 1 calc R . .
C26 C 1.0834(8) 0.4518(5) 0.6005(5) 0.0326(17) Uani 1 1 d . . .
H26 H 1.0036 0.4484 0.5715 0.039 Uiso 1 1 calc R . .
C27 C 0.8903(7) 0.2916(4) 0.6028(4) 0.0238(14) Uani 1 1 d . . .
C28 C 0.9128(9) 0.2478(5) 0.5289(5) 0.0348(17) Uani 1 1 d . . .
H28 H 1.0028 0.2186 0.5127 0.042 Uiso 1 1 calc R . .
C29 C 0.8006(9) 0.2479(5) 0.4794(5) 0.0402(19) Uani 1 1 d . . .
H29 H 0.8158 0.2182 0.4303 0.048 Uiso 1 1 calc R . .
C30 C 0.6694(8) 0.2906(5) 0.5016(5) 0.0334(17) Uani 1 1 d . . .
H30 H 0.5949 0.2895 0.4682 0.040 Uiso 1 1 calc R . .
C31 C 0.6458(9) 0.3358(5) 0.5737(5) 0.0389(18) Uani 1 1 d . . .
H31 H 0.5561 0.3661 0.5881 0.047 Uiso 1 1 calc R . .
C32 C 0.7567(8) 0.3360(5) 0.6254(5) 0.0351(17) Uani 1 1 d . . .
H32 H 0.7405 0.3657 0.6744 0.042 Uiso 1 1 calc R . .
C33 C 1.1749(7) 0.2079(4) 0.6515(4) 0.0251(14) Uani 1 1 d . . .
C34 C 1.2244(7) 0.1508(4) 0.7124(5) 0.0273(15) Uani 1 1 d . . .
H34 H 1.1753 0.1504 0.7653 0.033 Uiso 1 1 calc R . .
C35 C 1.3466(8) 0.0948(5) 0.6939(5) 0.0372(18) Uani 1 1 d . . .
H35 H 1.3794 0.0566 0.7347 0.045 Uiso 1 1 calc R . .
C36 C 1.4210(9) 0.0947(5) 0.6160(6) 0.041(2) Uani 1 1 d . . .
H36 H 1.5025 0.0560 0.6044 0.049 Uiso 1 1 calc R . .
C37 C 1.3754(9) 0.1517(5) 0.5550(5) 0.0396(19) Uani 1 1 d . . .
H37 H 1.4259 0.1512 0.5024 0.048 Uiso 1 1 calc R . .
C38 C 1.2540(8) 0.2099(5) 0.5720(5) 0.0329(17) Uani 1 1 d . . .
H38 H 1.2249 0.2499 0.5316 0.040 Uiso 1 1 calc R . .
C39 C 0.6973(7) -0.0487(4) 0.9169(4) 0.0193(12) Uani 1 1 d . . .
C40 C 0.7633(7) -0.1315(4) 0.9301(4) 0.0220(13) Uani 1 1 d . . .
H40 H 0.8515 -0.1383 0.9525 0.026 Uiso 1 1 calc R . .
C41 C 0.7003(8) -0.2039(4) 0.9105(4) 0.0270(15) Uani 1 1 d . . .
H41 H 0.7485 -0.2583 0.9183 0.032 Uiso 1 1 calc R . .
C42 C 0.5665(8) -0.1966(5) 0.8797(4) 0.0288(15) Uani 1 1 d . . .
C43 C 0.5014(7) -0.1142(4) 0.8665(5) 0.0280(15) Uani 1 1 d . . .
H43 H 0.4130 -0.1076 0.8442 0.034 Uiso 1 1 calc R . .
C44 C 0.5636(7) -0.0411(4) 0.8854(4) 0.0249(14) Uani 1 1 d . . .
H44 H 0.5156 0.0133 0.8769 0.030 Uiso 1 1 calc R . .
C45 C 0.4978(9) -0.2767(5) 0.8647(6) 0.044(2) Uani 1 1 d . . .
H45A H 0.5719 -0.3214 0.8472 0.066 Uiso 1 1 calc R . .
H45B H 0.4337 -0.2648 0.8224 0.066 Uiso 1 1 calc R . .
H45C H 0.4437 -0.2951 0.9149 0.066 Uiso 1 1 calc R . .
C46 C 0.9617(8) 0.1325(4) 1.2560(4) 0.0246(14) Uani 1 1 d . . .
C47 C 1.0928(8) 0.1536(4) 1.2796(4) 0.0264(15) Uani 1 1 d . . .
H47 H 1.1498 0.1893 1.2456 0.032 Uiso 1 1 calc R . .
C48 C 1.1381(9) 0.1208(5) 1.3548(5) 0.0350(18) Uani 1 1 d . . .
H48 H 1.2246 0.1355 1.3715 0.042 Uiso 1 1 calc R . .
C49 C 1.0543(10) 0.0665(5) 1.4043(5) 0.043(2) Uani 1 1 d . . .
H49 H 1.0874 0.0419 1.4527 0.051 Uiso 1 1 calc R . .
C50 C 0.9219(10) 0.0486(5) 1.3823(5) 0.042(2) Uani 1 1 d . . .
H50 H 0.8647 0.0137 1.4172 0.051 Uiso 1 1 calc R . .
C51 C 0.8730(9) 0.0819(4) 1.3089(4) 0.0310(16) Uani 1 1 d . . .
H51 H 0.7825 0.0708 1.2951 0.037 Uiso 1 1 calc R . .
C52 C 0.7273(7) 0.5203(4) 1.0546(4) 0.0172(12) Uani 1 1 d . . .
C53 C 0.8081(7) 0.5907(4) 1.0481(4) 0.0212(13) Uani 1 1 d . . .
H53 H 0.9045 0.5843 1.0254 0.025 Uiso 1 1 calc R . .
C54 C 0.7462(7) 0.6711(4) 1.0752(4) 0.0235(14) Uani 1 1 d . . .
H54 H 0.8022 0.7177 1.0710 0.028 Uiso 1 1 calc R . .
C55 C 0.6021(8) 0.6823(4) 1.1082(4) 0.0263(15) Uani 1 1 d . . .
C56 C 0.5230(7) 0.6112(5) 1.1156(5) 0.0276(15) Uani 1 1 d . . .
H56 H 0.4266 0.6174 1.1384 0.033 Uiso 1 1 calc R . .
C57 C 0.5845(7) 0.5312(4) 1.0899(4) 0.0243(14) Uani 1 1 d . . .
H57 H 0.5296 0.4841 1.0962 0.029 Uiso 1 1 calc R . .
C58 C 0.5323(8) 0.7704(5) 1.1337(6) 0.040(2) Uani 1 1 d . . .
H58A H 0.6010 0.8006 1.1583 0.060 Uiso 1 1 calc R . .
H58B H 0.4492 0.7638 1.1731 0.060 Uiso 1 1 calc R . .
H58C H 0.5025 0.8026 1.0859 0.060 Uiso 1 1 calc R . .


_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
P2 F5 1.570(6) . ?
P2 F4 1.576(6) . ?
P2 F2 1.581(6) . ?
P2 F3 1.600(6) . ?
P2 F1 1.600(6) . ?
P2 F6 1.605(6) . ?
Ni N3 1.906(5) . ?
Ni N1 1.910(5) . ?
Ni N2 1.916(5) . ?
Ni N4 1.918(5) . ?
P1 C21 1.793(7) . ?
P1 C2 1.809(6) . ?
P1 C27 1.810(7) . ?
P1 C33 1.819(7) . ?
N1 C3 1.361(8) . ?
N1 C6 1.380(7) . ?
N2 C11 1.379(8) . ?
N2 C8 1.382(8) . ?
N3 C16 1.370(8) . ?
N3 C13 1.381(8) . ?
N4 C1 1.368(8) . ?
N4 C18 1.394(7) . ?
C1 C2 1.395(8) . ?
C1 C20 1.453(8) . ?
C2 C3 1.415(8) . ?
C3 C4 1.440(8) . ?
C4 C5 1.350(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.446(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(8) . ?
C7 C8 1.398(9) . ?
C7 C39 1.500(8) . ?
C8 C9 1.426(8) . ?
C9 C10 1.342(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.444(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(8) . ?
C12 C13 1.387(8) . ?
C12 C46 1.508(9) . ?
C13 C14 1.441(9) . ?
C14 C15 1.355(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.421(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.411(9) . ?
C17 C18 1.369(9) . ?
C17 C52 1.504(8) . ?
C18 C19 1.452(9) . ?
C19 C20 1.349(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.378(9) . ?
C21 C22 1.396(9) . ?
C22 C23 1.389(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.383(10) . ?
C27 C28 1.393(9) . ?
C28 C29 1.387(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.352(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.401(11) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.389(10) . ?
C33 C38 1.417(10) . ?
C34 C35 1.378(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.389(10) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.391(9) . ?
C39 C40 1.392(9) . ?
C40 C41 1.386(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.386(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.384(10) . ?
C42 C45 1.497(10) . ?
C43 C44 1.389(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.393(10) . ?
C46 C51 1.401(10) . ?
C47 C48 1.398(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.381(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.378(12) . ?
C49 H49 0.9300 . ?
C50 C51 1.387(10) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.385(9) . ?
C52 C57 1.386(9) . ?
C53 C54 1.394(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.388(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.384(10) . ?
C55 C58 1.513(9) . ?
C56 C57 1.382(9) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 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
F5 P2 F4 91.3(4) . . ?
F5 P2 F2 90.9(3) . . ?
F4 P2 F2 91.1(4) . . ?
F5 P2 F3 90.4(4) . . ?
F4 P2 F3 177.7(4) . . ?
F2 P2 F3 90.5(4) . . ?
F5 P2 F1 89.5(3) . . ?
F4 P2 F1 88.7(3) . . ?
F2 P2 F1 179.6(4) . . ?
F3 P2 F1 89.7(4) . . ?
F5 P2 F6 178.5(4) . . ?
F4 P2 F6 90.2(4) . . ?
F2 P2 F6 89.4(3) . . ?
F3 P2 F6 88.2(4) . . ?
F1 P2 F6 90.2(3) . . ?
N3 Ni N1 179.4(2) . . ?
N3 Ni N2 90.1(2) . . ?
N1 Ni N2 90.4(2) . . ?
N3 Ni N4 90.5(2) . . ?
N1 Ni N4 89.0(2) . . ?
N2 Ni N4 179.4(2) . . ?
C21 P1 C2 113.5(3) . . ?
C21 P1 C27 111.1(3) . . ?
C2 P1 C27 108.6(3) . . ?
C21 P1 C33 102.2(3) . . ?
C2 P1 C33 109.3(3) . . ?
C27 P1 C33 112.0(3) . . ?
C3 N1 C6 106.3(5) . . ?
C3 N1 Ni 127.7(4) . . ?
C6 N1 Ni 126.1(4) . . ?
C11 N2 C8 106.0(5) . . ?
C11 N2 Ni 126.6(4) . . ?
C8 N2 Ni 127.4(4) . . ?
C16 N3 C13 105.0(5) . . ?
C16 N3 Ni 126.4(4) . . ?
C13 N3 Ni 128.4(4) . . ?
C1 N4 C18 106.5(5) . . ?
C1 N4 Ni 128.6(4) . . ?
C18 N4 Ni 124.8(4) . . ?
N4 C1 C2 122.5(5) . . ?
N4 C1 C20 109.5(5) . . ?
C2 C1 C20 126.9(6) . . ?
C1 C2 C3 121.2(6) . . ?
C1 C2 P1 122.1(5) . . ?
C3 C2 P1 116.2(4) . . ?
N1 C3 C2 123.8(5) . . ?
N1 C3 C4 110.2(5) . . ?
C2 C3 C4 125.6(6) . . ?
C5 C4 C3 107.2(6) . . ?
C5 C4 H4 126.4 . . ?
C3 C4 H4 126.4 . . ?
C4 C5 C6 106.7(6) . . ?
C4 C5 H5 126.7 . . ?
C6 C5 H5 126.7 . . ?
N1 C6 C7 125.7(6) . . ?
N1 C6 C5 109.6(5) . . ?
C7 C6 C5 123.6(6) . . ?
C6 C7 C8 121.0(6) . . ?
C6 C7 C39 118.5(6) . . ?
C8 C7 C39 120.3(6) . . ?
N2 C8 C7 124.3(5) . . ?
N2 C8 C9 109.7(5) . . ?
C7 C8 C9 125.7(6) . . ?
C10 C9 C8 107.8(6) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
C9 C10 C11 107.1(6) . . ?
C9 C10 H10 126.4 . . ?
C11 C10 H10 126.4 . . ?
N2 C11 C12 125.6(6) . . ?
N2 C11 C10 109.2(5) . . ?
C12 C11 C10 124.9(6) . . ?
C13 C12 C11 121.5(6) . . ?
C13 C12 C46 119.7(6) . . ?
C11 C12 C46 118.6(6) . . ?
N3 C13 C12 124.0(6) . . ?
N3 C13 C14 110.5(5) . . ?
C12 C13 C14 124.9(6) . . ?
C15 C14 C13 105.8(6) . . ?
C15 C14 H14 127.1 . . ?
C13 C14 H14 127.1 . . ?
C14 C15 C16 107.7(6) . . ?
C14 C15 H15 126.1 . . ?
C16 C15 H15 126.1 . . ?
N3 C16 C17 124.8(6) . . ?
N3 C16 C15 110.7(6) . . ?
C17 C16 C15 124.3(6) . . ?
C18 C17 C16 120.8(6) . . ?
C18 C17 C52 121.5(5) . . ?
C16 C17 C52 117.5(5) . . ?
C17 C18 N4 125.4(6) . . ?
C17 C18 C19 124.8(5) . . ?
N4 C18 C19 109.2(5) . . ?
C20 C19 C18 106.9(5) . . ?
C20 C19 H19 126.5 . . ?
C18 C19 H19 126.5 . . ?
C19 C20 C1 107.6(6) . . ?
C19 C20 H20 126.2 . . ?
C1 C20 H20 126.2 . . ?
C26 C21 C22 120.4(6) . . ?
C26 C21 P1 121.9(5) . . ?
C22 C21 P1 117.5(5) . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.0(7) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.1(7) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.7(7) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.1(7) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C32 C27 C28 119.5(7) . . ?
C32 C27 P1 117.4(5) . . ?
C28 C27 P1 123.1(5) . . ?
C29 C28 C27 119.8(7) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.9(7) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.3(7) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 120.1(7) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 119.5(7) . . ?
C27 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C38 119.4(6) . . ?
C34 C33 P1 122.7(5) . . ?
C38 C33 P1 117.2(5) . . ?
C35 C34 C33 119.8(7) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.9(8) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.4(7) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 120.1(7) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 119.3(7) . . ?
C37 C38 H38 120.3 . . ?
C33 C38 H38 120.3 . . ?
C44 C39 C40 117.7(6) . . ?
C44 C39 C7 119.1(6) . . ?
C40 C39 C7 123.2(6) . . ?
C41 C40 C39 121.4(6) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C40 121.1(6) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 117.3(6) . . ?
C43 C42 C45 123.3(7) . . ?
C41 C42 C45 119.3(7) . . ?
C42 C43 C44 122.2(7) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C43 C44 C39 120.3(6) . . ?
C43 C44 H44 119.9 . . ?
C39 C44 H44 119.9 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 120.1(6) . . ?
C47 C46 C12 119.4(6) . . ?
C51 C46 C12 120.5(6) . . ?
C46 C47 C48 119.5(7) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C49 C48 C47 120.0(7) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 120.3(7) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 120.8(8) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C46 119.1(7) . . ?
C50 C51 H51 120.5 . . ?
C46 C51 H51 120.5 . . ?
C53 C52 C57 118.6(5) . . ?
C53 C52 C17 122.4(6) . . ?
C57 C52 C17 119.0(5) . . ?
C52 C53 C54 120.6(6) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C55 C54 C53 120.6(6) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 118.2(6) . . ?
C56 C55 C58 120.9(7) . . ?
C54 C55 C58 120.8(6) . . ?
C57 C56 C55 121.3(6) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C52 120.6(6) . . ?
C56 C57 H57 119.7 . . ?
C52 C57 H57 119.7 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.129
_database_code_depnum_ccdc_archive 'CCDC 981912'
#------------------ section 1. global information ---------------------------#
data_global

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents


section
;
Introduction
;
;

;
section
;
Experimental
;
;

;
subsection
;
Synthesis and crystallization
;
;

;
subsection
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;
section
;
Results and discussion
;
;

;
# publcif _publ_body_element loop end

_publ_section_synopsis           .
#Added by publCIF


#------------------ audit details-------------------------------------------#
_audit_creation_date             date
_audit_creation_method           'wingx routine cif_update'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             
;
?

2013-09-13 # Formatted by publCIF
;

#------------------ submission details --------------------------------------#
# name and address of author for correspondence
_publ_contact_author_name        "Cattey, Hélène"
_publ_contact_author_address     
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 Avenue Alain Savary
21000 DIJON
France
;
_publ_contact_author_email       hcattey@u-bourgogne.fr
_publ_contact_author_fax         +33-0380393835
_publ_contact_author_phone       +33-0380393665
_publ_requested_journal          'Dalton Trans'
#------------------ title and author list------------------------------------#
_publ_section_title              
;
Versatile Redox Reactivity of triaryl-meso-substituted Nickel (II)
Porphyrin
;

_publ_section_title_footnote     .
loop_
_publ_author_name
_publ_author_address

"Dimé, Abdou K. D."
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
'Devillers*, Charles H.'
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
"Cattey, Hélène"
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
'Habermeyer, Benoit'
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;
'Lucas*, Dominique'
;
ICMUB UMR 6302
Université de Bourgogne
Faculté des Sciences
9 avenue Alain Savary
21000 DIJON
France
;

#------------------ text ----------------------------------------------------#
_publ_section_abstract           
;
(type here to add abstract)
;

#-----------------------------------------------------------#

data_1304cd42bt_3-Ni


_symmetry_space_group_name_hall  '-P 1'
#Added by publCIF



_audit_creation_method           SHELXL-97
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H52 N8 Ni2, 0.84(C5 H12), 3.16(C H Cl3)'
_chemical_formula_sum            'C87.36 H65.24 Cl9.48 N8 Ni2'
_chemical_formula_weight         1680.48
_chemical_melting_point          ?
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.1031(7)
_cell_length_b                   14.3045(11)
_cell_length_c                   15.5350(11)
_cell_angle_alpha                102.530(2)
_cell_angle_beta                 108.384(2)
_cell_angle_gamma                106.350(2)
_cell_volume                     1925.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.318
_cell_measurement_theta_min      2.170
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56882
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.45
_diffrn_ambient_temperature      115
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_special_details          ?
_reflns_number_gt                6441
_reflns_number_total             8903
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'KappaCCD Server Software (Nonius,1998)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8851
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0654P)²+1.1501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1334
_refine_special_details          ?

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C42 C 0.2279(6) 0.1105(5) 0.0442(4) 0.0451(15) Uani 0.60 1 d PD A 1
H42 H 0.1992 0.1095 0.0988 0.054 Uiso 0.60 1 calc PR A 1
Cl4 Cl 0.4227(2) 0.17711(18) 0.08989(15) 0.0705(6) Uani 0.60 1 d PD A 1
Cl5 Cl 0.1670(3) -0.01274(17) -0.02804(17) 0.0655(6) Uani 0.60 1 d PD A 1
Cl6 Cl 0.1409(2) 0.18547(16) -0.01838(13) 0.0621(5) Uani 0.60 1 d PD A 1
C42B C 0.290(2) 0.0983(14) -0.0134(18) 0.229(13) Uiso 0.40 1 d PD B 2
H42B H 0.3243 0.1190 -0.0612 0.275 Uiso 0.40 1 calc PR B 2
Cl6B Cl 0.1138(7) 0.0073(5) -0.0765(4) 0.144(2) Uani 0.40 1 d PD B 2
Cl5B Cl 0.4090(8) 0.0469(6) 0.0420(7) 0.275(6) Uani 0.40 1 d PD B 2
Cl4B Cl 0.2978(9) 0.2066(4) 0.0604(4) 0.164(3) Uani 0.40 1 d PD B 2
C41 C 0.3357(8) 0.1998(6) 0.7285(6) 0.0483(18) Uani 0.58 1 d P C 3
H41 H 0.4346 0.2389 0.7314 0.058 Uiso 0.58 1 calc PR C 3
Cl1 Cl 0.1989(3) 0.1746(2) 0.61523(18) 0.0934(10) Uani 0.58 1 d P C 3
Cl2 Cl 0.3352(2) 0.08254(16) 0.7450(2) 0.0785(7) Uani 0.58 1 d P C 3
Cl3 Cl 0.3005(2) 0.27322(13) 0.81661(12) 0.0549(4) Uani 0.58 1 d P C 3
C43 C 0.2438(10) 0.2186(8) 0.5666(9) 0.064(3) Uani 0.42 1 d P D 4
H43A H 0.2284 0.2782 0.5536 0.096 Uiso 0.42 1 calc PR D 4
H43B H 0.1575 0.1574 0.5236 0.096 Uiso 0.42 1 calc PR D 4
H43C H 0.3316 0.2140 0.5573 0.096 Uiso 0.42 1 calc PR D 4
C44 C 0.2890(12) 0.1361(10) 0.6875(8) 0.054(3) Uani 0.42 1 d P D 4
H44A H 0.3683 0.1254 0.6692 0.065 Uiso 0.42 1 calc PR D 4
H44B H 0.1976 0.0753 0.6489 0.065 Uiso 0.42 1 calc PR D 4
C45 C 0.3307(13) 0.1458(12) 0.7916(8) 0.078(4) Uani 0.42 1 d P D 4
H45A H 0.2500 0.1537 0.8098 0.093 Uiso 0.42 1 calc PR D 4
H45B H 0.4207 0.2074 0.8308 0.093 Uiso 0.42 1 calc PR D 4
C46 C 0.2645(15) 0.2277(9) 0.6643(10) 0.071(4) Uani 0.42 1 d P D 4
H46A H 0.1763 0.2334 0.6739 0.085 Uiso 0.42 1 calc PR D 4
H46B H 0.3507 0.2901 0.7077 0.085 Uiso 0.42 1 calc PR D 4
C47 C 0.3589(17) 0.0522(12) 0.8114(10) 0.095(5) Uani 0.42 1 d P D 4
H47A H 0.3852 0.0613 0.8785 0.143 Uiso 0.42 1 calc PR D 4
H47B H 0.4400 0.0449 0.7946 0.143 Uiso 0.42 1 calc PR D 4
H47C H 0.2694 -0.0087 0.7736 0.143 Uiso 0.42 1 calc PR D 4
Ni Ni 0.68181(4) 0.31500(3) 0.64860(2) 0.01600(11) Uani 1 1 d . . .
N1 N 0.7408(2) 0.21770(17) 0.57906(15) 0.0182(5) Uani 1 1 d . . .
N2 N 0.6553(2) 0.37420(16) 0.54871(14) 0.0159(4) Uani 1 1 d . . .
N3 N 0.6258(2) 0.41493(16) 0.71839(14) 0.0169(5) Uani 1 1 d . . .
N4 N 0.7095(2) 0.25606(17) 0.74924(14) 0.0173(5) Uani 1 1 d . . .
C1 C 0.7468(3) 0.1267(2) 0.59205(18) 0.0218(6) Uani 1 1 d . . .
C2 C 0.7898(4) 0.0732(2) 0.5225(2) 0.0300(7) Uani 1 1 d . . .
H2 H 0.7968 0.0087 0.5149 0.036 Uiso 1 1 calc R . .
C3 C 0.8180(3) 0.1344(2) 0.4705(2) 0.0275(7) Uani 1 1 d . . .
H3 H 0.8525 0.1216 0.4220 0.033 Uiso 1 1 calc R . .
C4 C 0.7849(3) 0.2233(2) 0.50384(18) 0.0202(6) Uani 1 1 d . . .
C5 C 0.7837(3) 0.2980(2) 0.46038(17) 0.0173(5) Uani 1 1 d . . .
C6 C 0.7131(3) 0.3659(2) 0.47908(17) 0.0167(5) Uani 1 1 d . . .
C7 C 0.6678(3) 0.4230(2) 0.41852(17) 0.0173(5) Uani 1 1 d . . .
H7 H 0.6977 0.4324 0.3692 0.021 Uiso 1 1 calc R . .
C8 C 0.5725(3) 0.46136(19) 0.44603(17) 0.0156(5) Uani 1 1 d . . .
C9 C 0.5722(3) 0.43447(19) 0.53022(17) 0.0162(5) Uani 1 1 d . . .
C10 C 0.5126(3) 0.47848(19) 0.59018(17) 0.0154(5) Uani 1 1 d . . .
C11 C 0.5538(3) 0.4763(2) 0.68439(18) 0.0175(5) Uani 1 1 d . . .
C12 C 0.5436(3) 0.5457(2) 0.76190(18) 0.0208(6) Uani 1 1 d . . .
H12 H 0.5003 0.5948 0.7572 0.025 Uiso 1 1 calc R . .
C13 C 0.6086(3) 0.5262(2) 0.84266(18) 0.0218(6) Uani 1 1 d . . .
H13 H 0.6190 0.5599 0.9042 0.026 Uiso 1 1 calc R . .
C14 C 0.6584(3) 0.4445(2) 0.81647(17) 0.0182(5) Uani 1 1 d . . .
C15 C 0.7156(3) 0.3948(2) 0.87817(17) 0.0184(5) Uani 1 1 d . . .
C16 C 0.7306(3) 0.3018(2) 0.84390(18) 0.0200(6) Uani 1 1 d . . .
C17 C 0.7642(3) 0.2369(2) 0.89935(19) 0.0254(6) Uani 1 1 d . . .
H17 H 0.7866 0.2516 0.9648 0.030 Uiso 1 1 calc R . .
C18 C 0.7573(3) 0.1505(2) 0.83883(19) 0.0256(6) Uani 1 1 d . . .
H18 H 0.7703 0.0935 0.8543 0.031 Uiso 1 1 calc R . .
C19 C 0.7262(3) 0.1630(2) 0.74636(18) 0.0196(6) Uani 1 1 d . . .
C20 C 0.7341(3) 0.0968(2) 0.66960(18) 0.0192(5) Uani 1 1 d . . .
C21 C 0.8456(3) 0.3000(2) 0.38462(18) 0.0181(5) Uani 1 1 d . . .
C22 C 0.9878(3) 0.3698(2) 0.4083(2) 0.0286(7) Uani 1 1 d . . .
H22 H 1.0460 0.4129 0.4718 0.034 Uiso 1 1 calc R . .
C23 C 1.0456(3) 0.3767(2) 0.3390(2) 0.0296(7) Uani 1 1 d . . .
H23 H 1.1421 0.4244 0.3570 0.035 Uiso 1 1 calc R . .
C24 C 0.9633(3) 0.3145(2) 0.24387(19) 0.0237(6) Uani 1 1 d . . .
C25 C 0.8201(3) 0.2423(2) 0.2202(2) 0.0285(7) Uani 1 1 d . . .
H25 H 0.7627 0.1983 0.1569 0.034 Uiso 1 1 calc R . .
C26 C 0.7620(3) 0.2352(2) 0.28958(19) 0.0267(6) Uani 1 1 d . . .
H26 H 0.6664 0.1867 0.2723 0.032 Uiso 1 1 calc R . .
C27 C 1.0244(4) 0.3260(3) 0.1685(2) 0.0317(7) Uani 1 1 d . . .
H27A H 0.9939 0.2591 0.1223 0.048 Uiso 1 1 calc R . .
H27B H 1.1324 0.3573 0.1986 0.048 Uiso 1 1 calc R . .
H27C H 0.9859 0.3690 0.1365 0.048 Uiso 1 1 calc R . .
C28 C 0.7456(3) -0.0035(2) 0.67681(18) 0.0212(6) Uani 1 1 d . . .
C29 C 0.8795(4) -0.0186(3) 0.6939(3) 0.0422(9) Uani 1 1 d . . .
H29 H 0.9647 0.0345 0.7011 0.051 Uiso 1 1 calc R . .
C30 C 0.8881(4) -0.1119(3) 0.7004(3) 0.0506(10) Uani 1 1 d . . .
H30 H 0.9784 -0.1217 0.7108 0.061 Uiso 1 1 calc R . .
C31 C 0.7633(4) -0.1900(3) 0.6913(2) 0.0381(8) Uani 1 1 d . . .
H31 H 0.7685 -0.2530 0.6951 0.046 Uiso 1 1 calc R . .
C32 C 0.6310(4) -0.1749(3) 0.6765(3) 0.0432(9) Uani 1 1 d . . .
H32 H 0.5470 -0.2273 0.6717 0.052 Uiso 1 1 calc R . .
C33 C 0.6218(3) -0.0821(2) 0.6688(2) 0.0348(8) Uani 1 1 d . . .
H33 H 0.5312 -0.0729 0.6581 0.042 Uiso 1 1 calc R . .
C34 C 0.7531(3) 0.4405(2) 0.98273(17) 0.0188(6) Uani 1 1 d . . .
C35 C 0.6787(3) 0.3891(2) 1.03055(19) 0.0239(6) Uani 1 1 d . . .
H35 H 0.6006 0.3248 0.9965 0.029 Uiso 1 1 calc R . .
C36 C 0.7199(3) 0.4330(2) 1.12868(19) 0.0245(6) Uani 1 1 d . . .
H36 H 0.6700 0.3969 1.1596 0.029 Uiso 1 1 calc R . .
C37 C 0.8337(3) 0.5291(2) 1.18128(19) 0.0248(6) Uani 1 1 d . . .
C38 C 0.9052(3) 0.5820(2) 1.13376(19) 0.0254(6) Uani 1 1 d . . .
H38 H 0.9803 0.6475 1.1676 0.031 Uiso 1 1 calc R . .
C39 C 0.8658(3) 0.5379(2) 1.03564(19) 0.0239(6) Uani 1 1 d . . .
H39 H 0.9158 0.5743 1.0049 0.029 Uiso 1 1 calc R . .
C40 C 0.8796(4) 0.5745(3) 1.28893(19) 0.0329(7) Uani 1 1 d . . .
H40A H 0.9290 0.5359 1.3212 0.049 Uiso 1 1 calc R . .
H40B H 0.7917 0.5709 1.3017 0.049 Uiso 1 1 calc R . .
H40C H 0.9473 0.6454 1.3120 0.049 Uiso 1 1 calc R . .


_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
C42 H42 0.9800 . ?
C42 Cl4 1.748(6) . ?
C42 Cl5 1.685(7) . ?
C42 Cl6 1.821(6) . ?
C42B H42B 0.9800 . ?
C42B Cl6B 1.692(18) . ?
C42B Cl5B 1.687(17) . ?
C42B Cl4B 1.681(17) . ?
C41 H41 0.9800 . ?
C41 Cl1 1.745(8) . ?
C41 Cl2 1.750(9) . ?
C41 Cl3 1.731(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C46 1.436(17) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.500(15) . ?
C44 C46 1.497(17) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C47 1.52(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
Ni N1 1.919(2) . ?
Ni N2 1.906(2) . ?
Ni N3 1.926(2) . ?
Ni N4 1.914(2) . ?
N1 C1 1.375(3) . ?
N1 C4 1.385(3) . ?
N2 C6 1.381(3) . ?
N2 C9 1.376(3) . ?
N3 C11 1.378(3) . ?
N3 C14 1.391(3) . ?
N4 C16 1.393(3) . ?
N4 C19 1.381(3) . ?
C1 C2 1.437(4) . ?
C1 C20 1.393(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.347(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.435(4) . ?
C4 C5 1.383(4) . ?
C5 C6 1.391(3) . ?
C5 C21 1.499(3) . ?
C6 C7 1.426(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.365(4) . ?
C8 C9 1.442(3) . ?
C8 C10 1.455(3) 2_666 ?
C9 C10 1.393(3) . ?
C10 C8 1.455(3) 2_666 ?
C10 C11 1.399(3) . ?
C11 C12 1.436(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.348(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.429(4) . ?
C14 C15 1.391(3) . ?
C15 C16 1.390(4) . ?
C15 C34 1.490(3) . ?
C16 C17 1.435(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.350(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.433(4) . ?
C19 C20 1.393(4) . ?
C20 C28 1.496(4) . ?
C21 C22 1.377(4) . ?
C21 C26 1.390(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(4) . ?
C24 C25 1.397(4) . ?
C24 C27 1.504(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.383(4) . ?
C28 C33 1.376(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.369(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(4) . ?
C34 C39 1.390(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(4) . ?
C37 C38 1.382(4) . ?
C37 C40 1.518(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.392(4) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
Cl4 C42 H42 108.1 . . ?
Cl4 C42 Cl6 106.8(3) . . ?
Cl5 C42 H42 108.1 . . ?
Cl5 C42 Cl4 114.2(4) . . ?
Cl5 C42 Cl6 111.4(3) . . ?
Cl6 C42 H42 108.1 . . ?
Cl6B C42B H42B 106.0 . . ?
Cl5B C42B H42B 106.0 . . ?
Cl5B C42B Cl6B 110.8(12) . . ?
Cl4B C42B H42B 106.0 . . ?
Cl4B C42B Cl6B 114.0(13) . . ?
Cl4B C42B Cl5B 113.4(13) . . ?
Cl1 C41 H41 108.9 . . ?
Cl1 C41 Cl2 109.2(4) . . ?
Cl2 C41 H41 108.9 . . ?
Cl3 C41 H41 108.9 . . ?
Cl3 C41 Cl1 109.6(4) . . ?
Cl3 C41 Cl2 111.4(5) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C43 H43A 109.5 . . ?
C46 C43 H43B 109.5 . . ?
C46 C43 H43C 109.5 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C46 C44 H44A 108.7 . . ?
C46 C44 H44B 108.7 . . ?
C46 C44 C45 114.3(12) . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C44 C45 C47 112.0(12) . . ?
H45A C45 H45B 107.9 . . ?
C47 C45 H45A 109.2 . . ?
C47 C45 H45B 109.2 . . ?
C43 C46 C44 111.1(11) . . ?
C43 C46 H46A 109.4 . . ?
C43 C46 H46B 109.4 . . ?
C44 C46 H46A 109.4 . . ?
C44 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N1 Ni N3 178.83(10) . . ?
N2 Ni N1 89.66(9) . . ?
N2 Ni N3 89.71(9) . . ?
N2 Ni N4 179.71(11) . . ?
N4 Ni N1 90.35(9) . . ?
N4 Ni N3 90.28(9) . . ?
C1 N1 Ni 127.64(18) . . ?
C1 N1 C4 104.9(2) . . ?
C4 N1 Ni 127.41(17) . . ?
C6 N2 Ni 128.18(16) . . ?
C9 N2 Ni 126.87(17) . . ?
C9 N2 C6 105.0(2) . . ?
C11 N3 Ni 128.14(16) . . ?
C11 N3 C14 105.3(2) . . ?
C14 N3 Ni 126.45(17) . . ?
C16 N4 Ni 127.39(17) . . ?
C19 N4 Ni 127.48(17) . . ?
C19 N4 C16 104.9(2) . . ?
N1 C1 C2 110.7(2) . . ?
N1 C1 C20 124.9(2) . . ?
C20 C1 C2 123.8(2) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 C1 106.8(2) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 107.2(2) . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C3 110.2(2) . . ?
C5 C4 N1 125.4(2) . . ?
C5 C4 C3 124.1(2) . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 C21 120.0(2) . . ?
C6 C5 C21 118.7(2) . . ?
N2 C6 C5 124.6(2) . . ?
N2 C6 C7 110.5(2) . . ?
C5 C6 C7 124.1(2) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 C6 107.7(2) . . ?
C8 C7 H7 126.2 . . ?
C7 C8 C9 105.5(2) . . ?
C7 C8 C10 133.1(2) . 2_666 ?
C9 C8 C10 121.4(2) . 2_666 ?
N2 C9 C8 111.2(2) . . ?
N2 C9 C10 126.2(2) . . ?
C10 C9 C8 121.9(2) . . ?
C9 C10 C8 115.8(2) . 2_666 ?
C9 C10 C11 120.1(2) . . ?
C11 C10 C8 123.4(2) . 2_666 ?
N3 C11 C10 124.4(2) . . ?
N3 C11 C12 110.2(2) . . ?
C10 C11 C12 125.1(2) . . ?
C11 C12 H12 126.4 . . ?
C13 C12 C11 107.1(2) . . ?
C13 C12 H12 126.4 . . ?
C12 C13 H13 126.2 . . ?
C12 C13 C14 107.5(2) . . ?
C14 C13 H13 126.2 . . ?
N3 C14 C13 109.9(2) . . ?
N3 C14 C15 125.3(2) . . ?
C15 C14 C13 124.5(2) . . ?
C14 C15 C34 118.3(2) . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 C34 119.9(2) . . ?
N4 C16 C17 110.0(2) . . ?
C15 C16 N4 124.7(2) . . ?
C15 C16 C17 125.3(2) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 C16 107.2(2) . . ?
C18 C17 H17 126.4 . . ?
C17 C18 H18 126.4 . . ?
C17 C18 C19 107.2(2) . . ?
C19 C18 H18 126.4 . . ?
N4 C19 C18 110.6(2) . . ?
N4 C19 C20 125.4(2) . . ?
C20 C19 C18 123.4(2) . . ?
C1 C20 C28 120.0(2) . . ?
C19 C20 C1 121.3(2) . . ?
C19 C20 C28 118.4(2) . . ?
C22 C21 C5 119.6(2) . . ?
C22 C21 C26 118.3(2) . . ?
C26 C21 C5 122.0(2) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 117.5(3) . . ?
C23 C24 C27 121.1(3) . . ?
C25 C24 C27 121.5(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C20 121.5(3) . . ?
C33 C28 C20 119.8(2) . . ?
C33 C28 C29 118.7(3) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 120.5(3) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C15 122.3(3) . . ?
C39 C34 C15 119.8(2) . . ?
C39 C34 C35 117.9(2) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.3(3) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 118.5(2) . . ?
C36 C37 C40 120.5(3) . . ?
C38 C37 C40 121.1(3) . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 121.2(3) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?


#-----------------------------------------------------------#

_database_code_depnum_ccdc_archive 'CCDC 981913'
