#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/32/7003262.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_7003262
loop_
_publ_author_name
'Khusniyarov, Marat M.'
'Harms, Klaus'
'Burghaus, Olaf'
'Sundermeyer, Jörg'
'Sarkar, Biprajit'
'Kaim, Wolfgang'
'van Slageren, Joris'
'Duboc, Carole'
'Fiedler, Jan'
_publ_section_title
;
 A series of metal complexes with the non-innocent
 N,N′-bis(pentafluorophenyl)-o-phenylenediamido ligand: twisted
 geometry for tuning the electronic structure
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1355
_journal_page_last               1365
_journal_paper_doi               10.1039/b714974c
_journal_year                    2008
_chemical_formula_moiety         'C36 H8 F20 N4 Ni, C4H8O, 0.5(C4 H8 O)'
_chemical_formula_sum            'C42 H20 F20 N4 Ni O1.5'
_chemical_formula_weight         1043.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 97.288(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   58.619(3)
_cell_length_b                   15.3293(6)
_cell_length_c                   8.6322(4)
_cell_measurement_reflns_used    35506
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.4
_cell_volume                     7694.1(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  IPDS-II
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            42093
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_correction_T_min  0.7725
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00156(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         6746
_refine_ls_number_restraints     326
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0590
_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)+(0.0892P)²+5.0950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                4771
_reflns_number_total             6746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714974c.txt
_cod_data_source_block           no_1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C42 H20 F20 N4 Ni O1.50'
_cod_database_code               7003262
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
C1 C 0.38026(7) 0.4269(3) 0.6225(5) 0.0370(9) Uani 1 1 d . . .
C2 C 0.38481(8) 0.5174(3) 0.6521(6) 0.0460(11) Uani 1 1 d . . .
H2 H 0.3991 0.5351 0.7069 0.055 Uiso 1 1 calc R . .
C3 C 0.36875(9) 0.5776(3) 0.6020(7) 0.0583(14) Uani 1 1 d . . .
H3 H 0.3717 0.6375 0.6251 0.070 Uiso 1 1 calc R . .
C4 C 0.34752(9) 0.5527(3) 0.5152(7) 0.0625(15) Uani 1 1 d . . .
H4 H 0.3369 0.5962 0.4743 0.075 Uiso 1 1 calc R . .
C5 C 0.34235(8) 0.4675(3) 0.4905(6) 0.0500(12) Uani 1 1 d . . .
H5 H 0.3280 0.4513 0.4344 0.060 Uiso 1 1 calc R . .
C6 C 0.35823(8) 0.4026(3) 0.5478(5) 0.0411(10) Uani 1 1 d . . .
C7 C 0.41769(7) 0.3720(2) 0.7207(5) 0.0326(9) Uani 1 1 d . . .
C8 C 0.42803(7) 0.3235(3) 0.8475(5) 0.0365(9) Uani 1 1 d . . .
C9 C 0.45117(8) 0.3288(3) 0.9008(5) 0.0396(10) Uani 1 1 d . . .
C10 C 0.46494(7) 0.3855(3) 0.8301(5) 0.0414(10) Uani 1 1 d . . .
C11 C 0.45561(7) 0.4338(3) 0.7028(5) 0.0375(9) Uani 1 1 d . . .
C12 C 0.43261(7) 0.4253(2) 0.6486(5) 0.0338(9) Uani 1 1 d . . .
C13 C 0.33369(7) 0.2799(3) 0.4742(5) 0.0394(10) Uani 1 1 d . . .
C14 C 0.31380(8) 0.2984(3) 0.5422(6) 0.0449(11) Uani 1 1 d . . .
C15 C 0.29309(8) 0.2615(3) 0.4913(7) 0.0560(13) Uani 1 1 d . . .
C16 C 0.29155(9) 0.2004(4) 0.3721(7) 0.0626(15) Uani 1 1 d . . .
C17 C 0.31068(10) 0.1787(3) 0.3081(6) 0.0550(13) Uani 1 1 d . . .
C18 C 0.33154(8) 0.2183(3) 0.3568(6) 0.0433(11) Uani 1 1 d . . .
C19 C 0.38308(8) 0.0668(3) 0.6384(5) 0.0386(10) Uani 1 1 d . . .
C20 C 0.37858(9) -0.0227(3) 0.6680(6) 0.0473(11) Uani 1 1 d . . .
H20 H 0.3653 -0.0384 0.7145 0.057 Uiso 1 1 calc R . .
C21 C 0.39302(9) -0.0845(3) 0.6303(6) 0.0518(12) Uani 1 1 d . . .
H21 H 0.3900 -0.1438 0.6527 0.062 Uiso 1 1 calc R . .
C22 C 0.41282(9) -0.0635(3) 0.5571(6) 0.0543(13) Uani 1 1 d . . .
H22 H 0.4224 -0.1088 0.5266 0.065 Uiso 1 1 calc R . .
C23 C 0.41810(8) 0.0216(3) 0.5307(6) 0.0473(11) Uani 1 1 d . . .
H23 H 0.4316 0.0354 0.4850 0.057 Uiso 1 1 calc R . .
C24 C 0.40352(8) 0.0889(3) 0.5715(5) 0.0387(10) Uani 1 1 d . . .
C25 C 0.34908(8) 0.1300(3) 0.7234(5) 0.0414(10) Uani 1 1 d . . .
C26 C 0.34409(9) 0.1840(3) 0.8437(6) 0.0478(11) Uani 1 1 d . . .
C27 C 0.32255(10) 0.1901(3) 0.8897(6) 0.0542(13) Uani 1 1 d . . .
C28 C 0.30494(9) 0.1402(4) 0.8175(7) 0.0595(14) Uani 1 1 d . . .
C29 C 0.30896(8) 0.0859(3) 0.6982(7) 0.0539(13) Uani 1 1 d . . .
C30 C 0.33069(8) 0.0810(3) 0.6498(6) 0.0443(11) Uani 1 1 d . . .
C31 C 0.42542(7) 0.2101(2) 0.4932(5) 0.0357(9) Uani 1 1 d . . .
C32 C 0.44776(8) 0.1971(3) 0.5670(5) 0.0388(10) Uani 1 1 d . . .
C33 C 0.46657(8) 0.2383(3) 0.5181(6) 0.0443(10) Uani 1 1 d . . .
C34 C 0.46335(8) 0.2975(3) 0.3967(5) 0.0424(10) Uani 1 1 d . . .
C35 C 0.44153(8) 0.3143(3) 0.3245(5) 0.0393(10) Uani 1 1 d . . .
C36 C 0.42315(7) 0.2708(2) 0.3713(5) 0.0350(9) Uani 1 1 d . . .
F8 F 0.41506(5) 0.26899(16) 0.9206(3) 0.0490(6) Uani 1 1 d . . .
F9 F 0.46057(5) 0.27820(19) 1.0184(3) 0.0542(7) Uani 1 1 d . . .
F10 F 0.48723(4) 0.39284(19) 0.8839(3) 0.0556(7) Uani 1 1 d . . .
F11 F 0.46904(4) 0.48550(17) 0.6292(3) 0.0519(7) Uani 1 1 d . . .
F12 F 0.42482(4) 0.46831(15) 0.5160(3) 0.0441(6) Uani 1 1 d . . .
F14 F 0.31480(5) 0.35366(19) 0.6641(3) 0.0582(7) Uani 1 1 d . . .
F15 F 0.27443(6) 0.2808(3) 0.5597(5) 0.0839(11) Uani 1 1 d . . .
F16 F 0.27131(6) 0.1619(3) 0.3226(5) 0.0889(12) Uani 1 1 d . . .
F17 F 0.30972(6) 0.1167(2) 0.1963(4) 0.0737(10) Uani 1 1 d . . .
F18 F 0.35000(5) 0.19525(18) 0.2897(3) 0.0569(7) Uani 1 1 d . . .
F26 F 0.36075(5) 0.23509(17) 0.9183(3) 0.0566(7) Uani 1 1 d . . .
F27 F 0.31861(6) 0.2473(2) 1.0017(4) 0.0720(9) Uani 1 1 d . . .
F28 F 0.28383(6) 0.1463(3) 0.8583(5) 0.0847(11) Uani 1 1 d . . .
F29 F 0.29167(5) 0.04073(19) 0.6164(5) 0.0729(10) Uani 1 1 d . . .
F30 F 0.33355(5) 0.03204(17) 0.5233(3) 0.0548(7) Uani 1 1 d . . .
F32 F 0.45133(5) 0.14484(17) 0.6934(3) 0.0498(6) Uani 1 1 d . . .
F33 F 0.48756(5) 0.2236(2) 0.5928(4) 0.0598(8) Uani 1 1 d . . .
F34 F 0.48135(5) 0.3393(2) 0.3498(3) 0.0595(8) Uani 1 1 d . . .
F35 F 0.43807(5) 0.37423(16) 0.2118(3) 0.0477(6) Uani 1 1 d . . .
F36 F 0.40208(4) 0.28924(16) 0.2984(3) 0.0447(6) Uani 1 1 d . . .
N1 N 0.39445(6) 0.3585(2) 0.6629(4) 0.0354(8) Uani 1 1 d . . .
N2 N 0.35548(6) 0.3146(2) 0.5309(4) 0.0386(8) Uani 1 1 d . . .
N3 N 0.37070(6) 0.1377(2) 0.6704(4) 0.0394(8) Uani 1 1 d . . .
N4 N 0.40552(6) 0.1762(2) 0.5467(4) 0.0367(8) Uani 1 1 d . . .
Ni1 Ni 0.381684(9) 0.24658(3) 0.60671(6) 0.03446(18) Uani 1 1 d . . .
O700 O 0.2701(5) 0.4546(16) 0.270(3) 0.242(8) Uani 0.50 1 d PDU A 2
C701 C 0.2871(5) 0.401(2) 0.203(3) 0.240(10) Uani 0.50 1 d PDU A 2
H70A H 0.2939 0.3571 0.2799 0.288 Uiso 0.50 1 calc PR A 2
H70B H 0.2996 0.4374 0.1708 0.288 Uiso 0.50 1 calc PR A 2
C702 C 0.2739(8) 0.355(2) 0.061(4) 0.247(10) Uani 0.50 1 d PDU A 2
H70C H 0.2842 0.3338 -0.0130 0.296 Uiso 0.50 1 calc PR A 2
H70D H 0.2641 0.3073 0.0910 0.296 Uiso 0.50 1 calc PR A 2
C703 C 0.2602(6) 0.435(2) 0.001(3) 0.231(9) Uani 0.50 1 d PDU A 2
H70I H 0.2677 0.4639 -0.0817 0.277 Uiso 0.50 1 calc PR A 2
H70J H 0.2445 0.4171 -0.0449 0.277 Uiso 0.50 1 calc PR A 2
C704 C 0.2587(7) 0.497(2) 0.133(4) 0.261(11) Uani 0.50 1 d PDU A 2
H70K H 0.2664 0.5525 0.1142 0.313 Uiso 0.50 1 calc PR A 2
H70L H 0.2425 0.5090 0.1454 0.313 Uiso 0.50 1 calc PR A 2
O800 O 0.4917(4) -0.0038(17) 0.383(4) 0.337(14) Uani 0.50 1 d PDU B -1
C801 C 0.5147(4) 0.034(2) 0.403(4) 0.290(15) Uani 0.50 1 d PDU B -1
H80A H 0.5263 -0.0132 0.4239 0.348 Uiso 0.50 1 calc PR B -1
H80B H 0.5163 0.0742 0.4928 0.348 Uiso 0.50 1 calc PR B -1
C802 C 0.5183(4) 0.083(2) 0.253(5) 0.276(14) Uani 0.50 1 d PDU B -1
H80C H 0.5292 0.1321 0.2740 0.331 Uiso 0.50 1 calc PR B -1
H80D H 0.5239 0.0434 0.1743 0.331 Uiso 0.50 1 calc PR B -1
C803 C 0.4936(4) 0.114(2) 0.200(4) 0.254(13) Uani 0.50 1 d PDU B -1
H80E H 0.4925 0.1782 0.2148 0.305 Uiso 0.50 1 calc PR B -1
H80F H 0.4890 0.1006 0.0887 0.305 Uiso 0.50 1 calc PR B -1
C804 C 0.4782(5) 0.066(2) 0.304(5) 0.287(14) Uani 0.50 1 d PDU B -1
H80G H 0.4729 0.1064 0.3809 0.344 Uiso 0.50 1 calc PR B -1
H80H H 0.4645 0.0417 0.2386 0.344 Uiso 0.50 1 calc PR B -1
O900 O 0.2872(5) 0.4502(19) 0.153(3) 0.269(9) Uani 0.50 1 d PDU C 1
C901 C 0.2773(8) 0.5028(19) 0.019(3) 0.281(11) Uani 0.50 1 d PDU C 1
H90A H 0.2877 0.5515 0.0002 0.338 Uiso 0.50 1 calc PR C 1
H90B H 0.2622 0.5268 0.0366 0.338 Uiso 0.50 1 calc PR C 1
C902 C 0.2750(7) 0.4387(19) -0.115(3) 0.276(11) Uani 0.50 1 d PDU C 1
H90C H 0.2900 0.4218 -0.1475 0.331 Uiso 0.50 1 calc PR C 1
H90D H 0.2645 0.4599 -0.2065 0.331 Uiso 0.50 1 calc PR C 1
C903 C 0.2642(8) 0.366(2) -0.025(4) 0.268(11) Uani 0.50 1 d PDU C 1
H90E H 0.2472 0.3689 -0.0465 0.322 Uiso 0.50 1 calc PR C 1
H90F H 0.2692 0.3083 -0.0599 0.322 Uiso 0.50 1 calc PR C 1
C904 C 0.2717(8) 0.377(3) 0.147(4) 0.257(10) Uani 0.50 1 d PDU C 1
H90G H 0.2585 0.3900 0.2034 0.309 Uiso 0.50 1 calc PR C 1
H90H H 0.2797 0.3245 0.1920 0.309 Uiso 0.50 1 calc PR C 1
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-26 3 0 0.1550
-17 11 5 0.1390
18 9 1 0.1830
-30 19 -15 0.2310
-18 -28 5 0.2080
22 1 4 0.1890
15 -2 -1 0.2350
27 4 5 0.1500
-29 10 -1 0.1280
-22 0 -1 0.1500
21 9 -1 0.2190
-17 -8 -1 0.0680
1 -21 -5 0.0900
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C6 114.0(4) . . ?
N1 C1 C2 127.6(4) . . ?
C6 C1 C2 118.3(4) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N2 C6 C5 126.6(4) . . ?
N2 C6 C1 113.4(4) . . ?
C5 C6 C1 119.8(4) . . ?
C8 C7 C12 115.2(4) . . ?
C8 C7 N1 120.3(4) . . ?
C12 C7 N1 124.1(4) . . ?
F8 C8 C9 118.2(4) . . ?
F8 C8 C7 119.0(4) . . ?
C9 C8 C7 122.7(4) . . ?
F9 C9 C8 120.7(4) . . ?
F9 C9 C10 119.5(4) . . ?
C8 C9 C10 119.7(4) . . ?
F10 C10 C11 120.3(4) . . ?
F10 C10 C9 120.0(4) . . ?
C11 C10 C9 119.7(4) . . ?
F11 C11 C12 120.5(4) . . ?
F11 C11 C10 120.0(4) . . ?
C12 C11 C10 119.5(4) . . ?
F12 C12 C11 116.9(4) . . ?
F12 C12 C7 120.0(4) . . ?
C11 C12 C7 123.1(4) . . ?
C18 C13 C14 116.4(4) . . ?
C18 C13 N2 120.4(4) . . ?
C14 C13 N2 122.9(4) . . ?
F14 C14 C15 117.6(4) . . ?
F14 C14 C13 120.0(4) . . ?
C15 C14 C13 122.4(5) . . ?
F15 C15 C14 120.7(5) . . ?
F15 C15 C16 119.7(5) . . ?
C14 C15 C16 119.5(5) . . ?
F16 C16 C17 120.4(5) . . ?
F16 C16 C15 120.3(5) . . ?
C17 C16 C15 119.3(5) . . ?
F17 C17 C16 120.2(5) . . ?
F17 C17 C18 118.8(5) . . ?
C16 C17 C18 121.0(5) . . ?
F18 C18 C13 119.7(4) . . ?
F18 C18 C17 119.0(4) . . ?
C13 C18 C17 121.3(5) . . ?
N3 C19 C20 128.3(4) . . ?
N3 C19 C24 112.8(4) . . ?
C20 C19 C24 118.8(4) . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
N4 C24 C23 127.7(4) . . ?
N4 C24 C19 112.9(4) . . ?
C23 C24 C19 119.3(4) . . ?
C26 C25 C30 115.9(4) . . ?
C26 C25 N3 118.5(4) . . ?
C30 C25 N3 124.9(4) . . ?
F26 C26 C27 117.3(4) . . ?
F26 C26 C25 119.6(4) . . ?
C27 C26 C25 123.1(5) . . ?
F27 C27 C28 120.2(5) . . ?
F27 C27 C26 120.0(5) . . ?
C28 C27 C26 119.8(5) . . ?
F28 C28 C29 119.7(5) . . ?
F28 C28 C27 120.8(5) . . ?
C29 C28 C27 119.4(5) . . ?
F29 C29 C28 121.1(5) . . ?
F29 C29 C30 118.0(5) . . ?
C28 C29 C30 120.7(5) . . ?
F30 C30 C29 119.0(4) . . ?
F30 C30 C25 119.8(4) . . ?
C29 C30 C25 121.1(5) . . ?
C32 C31 C36 115.6(4) . . ?
C32 C31 N4 124.5(4) . . ?
C36 C31 N4 119.3(4) . . ?
F32 C32 C33 118.1(4) . . ?
F32 C32 C31 119.6(4) . . ?
C33 C32 C31 122.3(4) . . ?
F33 C33 C34 120.4(4) . . ?
F33 C33 C32 119.9(4) . . ?
C34 C33 C32 119.6(4) . . ?
F34 C34 C35 119.7(4) . . ?
F34 C34 C33 120.5(4) . . ?
C35 C34 C33 119.8(4) . . ?
F35 C35 C36 119.8(4) . . ?
F35 C35 C34 120.4(4) . . ?
C36 C35 C34 119.8(4) . . ?
F36 C36 C35 118.1(4) . . ?
F36 C36 C31 119.1(4) . . ?
C35 C36 C31 122.8(4) . . ?
C1 N1 C7 120.8(3) . . ?
C1 N1 Ni1 114.9(3) . . ?
C7 N1 Ni1 123.6(2) . . ?
C6 N2 C13 119.9(4) . . ?
C6 N2 Ni1 115.2(3) . . ?
C13 N2 Ni1 124.6(3) . . ?
C19 N3 C25 121.8(4) . . ?
C19 N3 Ni1 115.9(3) . . ?
C25 N3 Ni1 121.5(3) . . ?
C24 N4 C31 120.4(4) . . ?
C24 N4 Ni1 115.9(3) . . ?
C31 N4 Ni1 123.5(3) . . ?
N4 Ni1 N3 82.35(15) . . ?
N4 Ni1 N2 144.25(16) . . ?
N3 Ni1 N2 107.04(15) . . ?
N4 Ni1 N1 107.64(15) . . ?
N3 Ni1 N1 148.66(15) . . ?
N2 Ni1 N1 82.45(14) . . ?
C704 O700 C701 101.3(19) . . ?
O700 C701 C702 106(2) . . ?
O700 C701 H70A 110.6 . . ?
C702 C701 H70A 110.6 . . ?
O700 C701 H70B 110.6 . . ?
C702 C701 H70B 110.6 . . ?
H70A C701 H70B 108.7 . . ?
C703 C702 C701 95.8(17) . . ?
C703 C702 H70C 112.6 . . ?
C701 C702 H70C 112.6 . . ?
C703 C702 H70D 112.6 . . ?
C701 C702 H70D 112.6 . . ?
H70C C702 H70D 110.1 . . ?
C704 C703 C702 109.0(18) . . ?
C704 C703 H70I 109.9 . . ?
C702 C703 H70I 109.9 . . ?
C704 C703 H70J 109.9 . . ?
C702 C703 H70J 109.9 . . ?
H70I C703 H70J 108.3 . . ?
O700 C704 C703 106.2(17) . . ?
O700 C704 H70K 110.5 . . ?
C703 C704 H70K 110.5 . . ?
O700 C704 H70L 110.5 . . ?
C703 C704 H70L 110.5 . . ?
H70K C704 H70L 108.7 . . ?
C804 O800 C801 102.1(18) . . ?
O800 C801 C802 108.5(15) . . ?
O800 C801 H80A 110.0 . . ?
C802 C801 H80A 110.0 . . ?
O800 C801 H80B 110.0 . . ?
C802 C801 H80B 110.0 . . ?
H80A C801 H80B 108.4 . . ?
C803 C802 C801 100.0(12) . . ?
C803 C802 H80C 111.8 . . ?
C801 C802 H80C 111.8 . . ?
C803 C802 H80D 111.8 . . ?
C801 C802 H80D 111.8 . . ?
H80C C802 H80D 109.5 . . ?
C804 C803 C802 106.2(11) . . ?
C804 C803 H80E 110.5 . . ?
C802 C803 H80E 110.5 . . ?
C804 C803 H80F 110.5 . . ?
C802 C803 H80F 110.5 . . ?
H80E C803 H80F 108.7 . . ?
O800 C804 C803 107.5(13) . . ?
O800 C804 H80G 110.2 . . ?
C803 C804 H80G 110.2 . . ?
O800 C804 H80H 110.2 . . ?
C803 C804 H80H 110.2 . . ?
H80G C804 H80H 108.5 . . ?
C904 O900 C901 103(2) . . ?
O900 C901 C902 104(2) . . ?
O900 C901 H90A 111.0 . . ?
C902 C901 H90A 111.0 . . ?
O900 C901 H90B 111.0 . . ?
C902 C901 H90B 111.0 . . ?
H90A C901 H90B 109.0 . . ?
C901 C902 C903 94.9(19) . . ?
C901 C902 H90C 112.8 . . ?
C903 C902 H90C 112.8 . . ?
C901 C902 H90D 112.8 . . ?
C903 C902 H90D 112.8 . . ?
H90C C902 H90D 110.2 . . ?
C904 C903 C902 109.1(19) . . ?
C904 C903 H90E 109.9 . . ?
C902 C903 H90E 109.9 . . ?
C904 C903 H90F 109.9 . . ?
C902 C903 H90F 109.9 . . ?
H90E C903 H90F 108.3 . . ?
O900 C904 C903 103.3(19) . . ?
O900 C904 H90G 111.1 . . ?
C903 C904 H90G 111.1 . . ?
O900 C904 H90H 111.1 . . ?
C903 C904 H90H 111.1 . . ?
H90G C904 H90H 109.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.356(5) . ?
C1 C6 1.418(6) . ?
C1 C2 1.429(6) . ?
C2 C3 1.350(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.352(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(6) . ?
C5 H5 0.9500 . ?
C6 N2 1.365(5) . ?
C7 C8 1.397(6) . ?
C7 C12 1.399(6) . ?
C7 N1 1.405(5) . ?
C8 F8 1.340(5) . ?
C8 C9 1.378(6) . ?
C9 F9 1.340(5) . ?
C9 C10 1.380(6) . ?
C10 F10 1.335(5) . ?
C10 C11 1.379(6) . ?
C11 F11 1.334(5) . ?
C11 C12 1.376(6) . ?
C12 F12 1.350(5) . ?
C13 C18 1.379(7) . ?
C13 C14 1.399(7) . ?
C13 N2 1.412(5) . ?
C14 F14 1.346(5) . ?
C14 C15 1.361(7) . ?
C15 F15 1.340(6) . ?
C15 C16 1.386(8) . ?
C16 F16 1.345(6) . ?
C16 C17 1.353(8) . ?
C17 F17 1.351(6) . ?
C17 C18 1.382(7) . ?
C18 F18 1.338(6) . ?
C19 N3 1.355(6) . ?
C19 C20 1.426(6) . ?
C19 C24 1.435(6) . ?
C20 C21 1.338(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.427(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.366(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(6) . ?
C23 H23 0.9500 . ?
C24 N4 1.362(5) . ?
C25 C26 1.388(7) . ?
C25 C30 1.400(6) . ?
C25 N3 1.406(6) . ?
C26 F26 1.350(6) . ?
C26 C27 1.374(7) . ?
C27 F27 1.346(6) . ?
C27 C28 1.370(8) . ?
C28 F28 1.332(6) . ?
C28 C29 1.368(8) . ?
C29 F29 1.350(6) . ?
C29 C30 1.392(7) . ?
C30 F30 1.353(5) . ?
C31 C32 1.396(6) . ?
C31 C36 1.399(6) . ?
C31 N4 1.407(5) . ?
C32 F32 1.349(5) . ?
C32 C33 1.381(6) . ?
C33 F33 1.334(5) . ?
C33 C34 1.381(7) . ?
C34 F34 1.341(5) . ?
C34 C35 1.374(6) . ?
C35 F35 1.334(5) . ?
C35 C36 1.371(6) . ?
C36 F36 1.343(5) . ?
N1 Ni1 1.909(3) . ?
N2 Ni1 1.902(4) . ?
N3 Ni1 1.895(3) . ?
N4 Ni1 1.889(4) . ?
O700 C704 1.435(18) . ?
O700 C701 1.469(19) . ?
C701 C702 1.526(19) . ?
C701 H70A 0.9900 . ?
C701 H70B 0.9900 . ?
C702 C703 1.520(18) . ?
C702 H70C 0.9900 . ?
C702 H70D 0.9900 . ?
C703 C704 1.494(19) . ?
C703 H70I 0.9900 . ?
C703 H70J 0.9900 . ?
C704 H70K 0.9900 . ?
C704 H70L 0.9900 . ?
O800 C804 1.4499(11) . ?
O800 C801 1.4500(11) . ?
C801 C802 1.5399(11) . ?
C801 H80A 0.9900 . ?
C801 H80B 0.9900 . ?
C802 C803 1.5400(11) . ?
C802 H80C 0.9900 . ?
C802 H80D 0.9900 . ?
C803 C804 1.5399(11) . ?
C803 H80E 0.9900 . ?
C803 H80F 0.9900 . ?
C804 H80G 0.9900 . ?
C804 H80H 0.9900 . ?
O900 C904 1.434(19) . ?
O900 C901 1.461(18) . ?
C901 C902 1.514(18) . ?
C901 H90A 0.9900 . ?
C901 H90B 0.9900 . ?
C902 C903 1.539(19) . ?
C902 H90C 0.9900 . ?
C902 H90D 0.9900 . ?
C903 C904 1.504(19) . ?
C903 H90E 0.9900 . ?
C903 H90F 0.9900 . ?
C904 H90G 0.9900 . ?
C904 H90H 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 179.3(5) . . . . ?
C6 C1 C2 C3 -3.4(7) . . . . ?
C1 C2 C3 C4 -2.1(9) . . . . ?
C2 C3 C4 C5 4.6(10) . . . . ?
C3 C4 C5 C6 -1.4(9) . . . . ?
C4 C5 C6 N2 -179.4(5) . . . . ?
C4 C5 C6 C1 -4.1(8) . . . . ?
N1 C1 C6 N2 0.1(6) . . . . ?
C2 C1 C6 N2 -177.6(4) . . . . ?
N1 C1 C6 C5 -175.8(4) . . . . ?
C2 C1 C6 C5 6.5(7) . . . . ?
C12 C7 C8 F8 -178.2(3) . . . . ?
N1 C7 C8 F8 -5.2(6) . . . . ?
C12 C7 C8 C9 1.4(6) . . . . ?
N1 C7 C8 C9 174.4(4) . . . . ?
F8 C8 C9 F9 2.6(6) . . . . ?
C7 C8 C9 F9 -177.0(4) . . . . ?
F8 C8 C9 C10 -178.8(4) . . . . ?
C7 C8 C9 C10 1.6(6) . . . . ?
F9 C9 C10 F10 -3.3(6) . . . . ?
C8 C9 C10 F10 178.0(4) . . . . ?
F9 C9 C10 C11 176.0(4) . . . . ?
C8 C9 C10 C11 -2.6(6) . . . . ?
F10 C10 C11 F11 2.6(6) . . . . ?
C9 C10 C11 F11 -176.7(4) . . . . ?
F10 C10 C11 C12 179.8(4) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
F11 C11 C12 F12 2.7(6) . . . . ?
C10 C11 C12 F12 -174.5(4) . . . . ?
F11 C11 C12 C7 180.0(4) . . . . ?
C10 C11 C12 C7 2.8(6) . . . . ?
C8 C7 C12 F12 173.6(3) . . . . ?
N1 C7 C12 F12 0.9(6) . . . . ?
C8 C7 C12 C11 -3.6(6) . . . . ?
N1 C7 C12 C11 -176.3(4) . . . . ?
C18 C13 C14 F14 175.8(4) . . . . ?
N2 C13 C14 F14 2.2(6) . . . . ?
C18 C13 C14 C15 -3.2(7) . . . . ?
N2 C13 C14 C15 -176.9(4) . . . . ?
F14 C14 C15 F15 0.8(7) . . . . ?
C13 C14 C15 F15 179.9(4) . . . . ?
F14 C14 C15 C16 -176.3(5) . . . . ?
C13 C14 C15 C16 2.8(7) . . . . ?
F15 C15 C16 F16 1.4(8) . . . . ?
C14 C15 C16 F16 178.6(5) . . . . ?
F15 C15 C16 C17 -177.3(5) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
F16 C16 C17 F17 -1.5(8) . . . . ?
C15 C16 C17 F17 177.2(5) . . . . ?
F16 C16 C17 C18 179.4(5) . . . . ?
C15 C16 C17 C18 -1.8(8) . . . . ?
C14 C13 C18 F18 -177.9(4) . . . . ?
N2 C13 C18 F18 -4.1(6) . . . . ?
C14 C13 C18 C17 1.2(7) . . . . ?
N2 C13 C18 C17 175.0(4) . . . . ?
F17 C17 C18 F18 1.3(7) . . . . ?
C16 C17 C18 F18 -179.6(5) . . . . ?
F17 C17 C18 C13 -177.8(4) . . . . ?
C16 C17 C18 C13 1.3(8) . . . . ?
N3 C19 C20 C21 -179.0(5) . . . . ?
C24 C19 C20 C21 -1.5(7) . . . . ?
C19 C20 C21 C22 -1.4(8) . . . . ?
C20 C21 C22 C23 3.2(8) . . . . ?
C21 C22 C23 C24 -2.0(7) . . . . ?
C22 C23 C24 N4 -176.5(5) . . . . ?
C22 C23 C24 C19 -0.9(7) . . . . ?
N3 C19 C24 N4 -3.2(5) . . . . ?
C20 C19 C24 N4 178.9(4) . . . . ?
N3 C19 C24 C23 -179.5(4) . . . . ?
C20 C19 C24 C23 2.6(6) . . . . ?
C30 C25 C26 F26 -178.4(4) . . . . ?
N3 C25 C26 F26 -7.5(6) . . . . ?
C30 C25 C26 C27 0.0(7) . . . . ?
N3 C25 C26 C27 170.9(4) . . . . ?
F26 C26 C27 F27 2.0(7) . . . . ?
C25 C26 C27 F27 -176.4(4) . . . . ?
F26 C26 C27 C28 179.6(4) . . . . ?
C25 C26 C27 C28 1.2(8) . . . . ?
F27 C27 C28 F28 -1.1(8) . . . . ?
C26 C27 C28 F28 -178.7(5) . . . . ?
F27 C27 C28 C29 176.5(4) . . . . ?
C26 C27 C28 C29 -1.1(8) . . . . ?
F28 C28 C29 F29 2.7(7) . . . . ?
C27 C28 C29 F29 -174.9(5) . . . . ?
F28 C28 C29 C30 177.6(4) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
F29 C29 C30 F30 0.4(6) . . . . ?
C28 C29 C30 F30 -174.6(4) . . . . ?
F29 C29 C30 C25 176.2(4) . . . . ?
C28 C29 C30 C25 1.2(7) . . . . ?
C26 C25 C30 F30 174.6(4) . . . . ?
N3 C25 C30 F30 4.3(6) . . . . ?
C26 C25 C30 C29 -1.1(6) . . . . ?
N3 C25 C30 C29 -171.5(4) . . . . ?
C36 C31 C32 F32 174.9(4) . . . . ?
N4 C31 C32 F32 4.1(6) . . . . ?
C36 C31 C32 C33 -3.1(6) . . . . ?
N4 C31 C32 C33 -173.9(4) . . . . ?
F32 C32 C33 F33 2.0(6) . . . . ?
C31 C32 C33 F33 -180.0(4) . . . . ?
F32 C32 C33 C34 -175.0(4) . . . . ?
C31 C32 C33 C34 3.0(7) . . . . ?
F33 C33 C34 F34 1.7(7) . . . . ?
C32 C33 C34 F34 178.7(4) . . . . ?
F33 C33 C34 C35 -177.6(4) . . . . ?
C32 C33 C34 C35 -0.6(7) . . . . ?
F34 C34 C35 F35 -2.3(6) . . . . ?
C33 C34 C35 F35 177.0(4) . . . . ?
F34 C34 C35 C36 179.3(4) . . . . ?
C33 C34 C35 C36 -1.4(6) . . . . ?
F35 C35 C36 F36 1.4(6) . . . . ?
C34 C35 C36 F36 179.8(4) . . . . ?
F35 C35 C36 C31 -177.2(4) . . . . ?
C34 C35 C36 C31 1.3(6) . . . . ?
C32 C31 C36 F36 -177.6(3) . . . . ?
N4 C31 C36 F36 -6.2(6) . . . . ?
C32 C31 C36 C35 1.0(6) . . . . ?
N4 C31 C36 C35 172.3(4) . . . . ?
C6 C1 N1 C7 172.3(4) . . . . ?
C2 C1 N1 C7 -10.2(7) . . . . ?
C6 C1 N1 Ni1 1.0(5) . . . . ?
C2 C1 N1 Ni1 178.5(4) . . . . ?
C8 C7 N1 C1 137.4(4) . . . . ?
C12 C7 N1 C1 -50.2(6) . . . . ?
C8 C7 N1 Ni1 -52.1(5) . . . . ?
C12 C7 N1 Ni1 120.3(4) . . . . ?
C5 C6 N2 C13 -11.4(7) . . . . ?
C1 C6 N2 C13 173.1(4) . . . . ?
C5 C6 N2 Ni1 174.4(4) . . . . ?
C1 C6 N2 Ni1 -1.2(5) . . . . ?
C18 C13 N2 C6 132.2(5) . . . . ?
C14 C13 N2 C6 -54.4(6) . . . . ?
C18 C13 N2 Ni1 -54.2(5) . . . . ?
C14 C13 N2 Ni1 119.2(4) . . . . ?
C20 C19 N3 C25 -8.1(7) . . . . ?
C24 C19 N3 C25 174.3(4) . . . . ?
C20 C19 N3 Ni1 -177.9(4) . . . . ?
C24 C19 N3 Ni1 4.4(5) . . . . ?
C26 C25 N3 C19 137.3(4) . . . . ?
C30 C25 N3 C19 -52.6(6) . . . . ?
C26 C25 N3 Ni1 -53.5(5) . . . . ?
C30 C25 N3 Ni1 116.6(4) . . . . ?
C23 C24 N4 C31 -9.1(7) . . . . ?
C19 C24 N4 C31 175.0(4) . . . . ?
C23 C24 N4 Ni1 176.5(4) . . . . ?
C19 C24 N4 Ni1 0.6(5) . . . . ?
C32 C31 N4 C24 -55.5(6) . . . . ?
C36 C31 N4 C24 134.0(4) . . . . ?
C32 C31 N4 Ni1 118.4(4) . . . . ?
C36 C31 N4 Ni1 -52.1(5) . . . . ?
C24 N4 Ni1 N3 1.4(3) . . . . ?
C31 N4 Ni1 N3 -172.8(3) . . . . ?
C24 N4 Ni1 N2 -107.2(3) . . . . ?
C31 N4 Ni1 N2 78.6(4) . . . . ?
C24 N4 Ni1 N1 150.9(3) . . . . ?
C31 N4 Ni1 N1 -23.3(4) . . . . ?
C19 N3 Ni1 N4 -3.3(3) . . . . ?
C25 N3 Ni1 N4 -173.1(4) . . . . ?
C19 N3 Ni1 N2 141.3(3) . . . . ?
C25 N3 Ni1 N2 -28.5(4) . . . . ?
C19 N3 Ni1 N1 -114.8(4) . . . . ?
C25 N3 Ni1 N1 75.3(4) . . . . ?
C6 N2 Ni1 N4 -108.5(4) . . . . ?
C13 N2 Ni1 N4 77.6(4) . . . . ?
C6 N2 Ni1 N3 150.7(3) . . . . ?
C13 N2 Ni1 N3 -23.2(4) . . . . ?
C6 N2 Ni1 N1 1.4(3) . . . . ?
C13 N2 Ni1 N1 -172.6(4) . . . . ?
C1 N1 Ni1 N4 143.5(3) . . . . ?
C7 N1 Ni1 N4 -27.6(4) . . . . ?
C1 N1 Ni1 N3 -111.9(4) . . . . ?
C7 N1 Ni1 N3 77.1(4) . . . . ?
C1 N1 Ni1 N2 -1.3(3) . . . . ?
C7 N1 Ni1 N2 -172.3(3) . . . . ?
C704 O700 C701 C702 -47(3) . . . . ?
O700 C701 C702 C703 43(3) . . . . ?
C701 C702 C703 C704 -24(4) . . . . ?
C701 O700 C704 C703 29(4) . . . . ?
C702 C703 C704 O700 -3(5) . . . . ?
C804 O800 C801 C802 -41(4) . . . . ?
O800 C801 C802 C803 32(4) . . . . ?
C801 C802 C803 C804 -11(5) . . . . ?
C801 O800 C804 C803 32(4) . . . . ?
C802 C803 C804 O800 -13(5) . . . . ?
C904 O900 C901 C902 -52(3) . . . . ?
O900 C901 C902 C903 46(4) . . . . ?
C901 C902 C903 C904 -26(5) . . . . ?
C901 O900 C904 C903 33(4) . . . . ?
C902 C903 C904 O900 -3(5) . . . . ?
