#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:59:05 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181651 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/83/7038324.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_7038324
loop_
_publ_author_name
'Speed, Saskia'
'Casanovas, Berta'
'Vicente, Ramon'
_publ_section_title
;
 μ1,1-R-phenylcyanamido bridges as a new safe synthetic strategy for
 ferromagnetic molecular clusters.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5395
_journal_page_last               5403
_journal_paper_doi               10.1039/c5dt04306a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C78 H52 F16 N16 Ni4 O8, 4(C H4 O)'
_chemical_formula_sum            'C82 H68 F16 N16 Ni4 O12'
_chemical_formula_weight         2008.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-02 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.446(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5027(4)
_cell_length_b                   21.7883(7)
_cell_length_c                   15.8999(4)
_cell_measurement_reflns_used    1887
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.615
_cell_volume                     4132.1(2)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi 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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50699
_diffrn_reflns_theta_full        30.87
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_correction_T_min  0.8034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.247
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         12806
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+3.5212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                8788
_reflns_number_total             12806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04306a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7038322--7038324.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7038324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O5 O 0.9766(3) 0.23975(14) 0.2036(2) 0.0511(7) Uani 1 1 d D
H5A H 0.999(4) 0.2039(14) 0.182(3) 0.077 Uiso 1 1 d D
C40 C 0.9312(4) 0.2152(3) 0.2693(3) 0.0613(13) Uani 1 1 d .
H40A H 0.9902 0.1969 0.3157 0.092 Uiso 1 1 calc R
H40B H 0.8758 0.1847 0.2431 0.092 Uiso 1 1 calc R
H40C H 0.8971 0.2477 0.2932 0.092 Uiso 1 1 calc R
O6 O 0.0586(3) 0.16687(16) 0.1023(2) 0.0599(9) Uani 1 1 d D
H6A H 0.127(2) 0.152(2) 0.118(3) 0.090 Uiso 1 1 d D
C41 C 0.0377(3) 0.1854(2) 0.0141(3) 0.0443(10) Uani 1 1 d .
H41A H -0.0259 0.2124 -0.0020 0.066 Uiso 1 1 calc R
H41B H 0.0225 0.1499 -0.0235 0.066 Uiso 1 1 calc R
H41C H 0.1022 0.2064 0.0076 0.066 Uiso 1 1 calc R
Ni1 Ni 0.68557(3) 0.442754(15) 0.47343(2) 0.01253(8) Uani 1 1 d .
Ni2 Ni 0.44465(3) 0.435344(15) 0.49192(2) 0.01170(8) Uani 1 1 d .
F1 F 1.02265(18) 0.34086(11) 0.04442(14) 0.0435(6) Uani 1 1 d .
F2 F 0.8775(2) 0.35236(12) -0.06798(14) 0.0496(6) Uani 1 1 d .
F3 F 0.99584(19) 0.42598(11) -0.02701(15) 0.0467(6) Uani 1 1 d .
F4 F 0.77079(18) 0.46694(10) -0.05509(12) 0.0384(5) Uani 1 1 d .
F5 F 0.25601(19) 0.38065(11) 1.02169(13) 0.0468(6) Uani 1 1 d .
F6 F 0.1587(2) 0.32190(11) 0.91913(14) 0.0485(6) Uani 1 1 d .
F7 F 0.3177(2) 0.29151(13) 1.00291(17) 0.0630(7) Uani 1 1 d U
F8 F 0.48165(19) 0.38470(13) 1.01672(13) 0.0522(7) Uani 1 1 d .
O1 O 0.52769(15) 0.42201(8) 0.39523(12) 0.0136(4) Uani 1 1 d .
O2 O 0.53799(17) 0.35066(9) 0.28760(12) 0.0202(4) Uani 1 1 d .
O3 O 0.59193(14) 0.47635(8) 0.55779(11) 0.0114(3) Uani 1 1 d .
O4 O 0.60998(16) 0.49352(9) 0.70541(12) 0.0170(4) Uani 1 1 d D
H4A H 0.566(2) 0.5219(12) 0.6776(19) 0.025 Uiso 1 1 d D
N1 N 0.67663(19) 0.34710(10) 0.48916(15) 0.0162(5) Uani 1 1 d .
N2 N 0.33610(19) 0.37936(10) 0.40348(14) 0.0155(4) Uani 1 1 d .
N3 N 0.80804(19) 0.45722(10) 0.59158(14) 0.0150(4) Uani 1 1 d .
N4 N 0.51777(19) 0.37139(10) 0.59024(15) 0.0148(4) Uani 1 1 d .
N5 N 0.7855(2) 0.42853(11) 0.39662(16) 0.0206(5) Uani 1 1 d .
N6 N 0.8696(2) 0.38470(12) 0.28918(16) 0.0231(5) Uani 1 1 d .
N7 N 0.33496(19) 0.46237(10) 0.56160(14) 0.0146(4) Uani 1 1 d .
N8 N 0.2551(2) 0.40507(11) 0.66136(16) 0.0199(5) Uani 1 1 d .
C1 C 0.7545(3) 0.31247(14) 0.5457(2) 0.0225(6) Uani 1 1 d .
H1 H 0.8162 0.3317 0.5844 0.027 Uiso 1 1 calc R
C2 C 0.7466(3) 0.24952(15) 0.5484(2) 0.0288(7) Uani 1 1 d .
H2 H 0.8013 0.2267 0.5889 0.035 Uiso 1 1 calc R
C3 C 0.6559(3) 0.22081(14) 0.4900(2) 0.0293(7) Uani 1 1 d .
H3 H 0.6490 0.1783 0.4903 0.035 Uiso 1 1 calc R
C4 C 0.5757(3) 0.25605(14) 0.4311(2) 0.0244(6) Uani 1 1 d .
H4 H 0.5139 0.2377 0.3912 0.029 Uiso 1 1 calc R
C5 C 0.5889(2) 0.31911(13) 0.43254(18) 0.0176(5) Uani 1 1 d .
C6 C 0.5093(2) 0.36237(12) 0.36665(18) 0.0162(5) Uani 1 1 d .
C7 C 0.3845(2) 0.34804(13) 0.35133(18) 0.0172(5) Uani 1 1 d .
C8 C 0.3234(3) 0.30813(14) 0.2870(2) 0.0251(6) Uani 1 1 d .
H8 H 0.3583 0.2864 0.2523 0.030 Uiso 1 1 calc R
C9 C 0.2098(3) 0.30096(16) 0.2749(2) 0.0280(7) Uani 1 1 d .
H9 H 0.1676 0.2743 0.2321 0.034 Uiso 1 1 calc R
C10 C 0.1595(2) 0.33403(15) 0.32757(19) 0.0237(6) Uani 1 1 d .
H10 H 0.0832 0.3304 0.3204 0.028 Uiso 1 1 calc R
C11 C 0.2265(2) 0.37262(13) 0.39104(18) 0.0189(6) Uani 1 1 d .
H11 H 0.1935 0.3948 0.4266 0.023 Uiso 1 1 calc R
C12 C 0.5013(3) 0.39599(15) 0.2207(2) 0.0282(7) Uani 1 1 d .
H12A H 0.5236 0.3844 0.1702 0.042 Uiso 1 1 calc R
H12B H 0.5343 0.4348 0.2426 0.042 Uiso 1 1 calc R
H12C H 0.4211 0.3993 0.2042 0.042 Uiso 1 1 calc R
C13 C 0.9183(2) 0.46208(13) 0.60272(19) 0.0181(5) Uani 1 1 d .
H13 H 0.9438 0.4579 0.5538 0.022 Uiso 1 1 calc R
C14 C 0.9954(2) 0.47308(14) 0.6836(2) 0.0216(6) Uani 1 1 d .
H14 H 1.0715 0.4760 0.6892 0.026 Uiso 1 1 calc R
C15 C 0.9573(2) 0.47968(14) 0.75687(19) 0.0217(6) Uani 1 1 d .
H15 H 1.0075 0.4868 0.8123 0.026 Uiso 1 1 calc R
C16 C 0.8432(2) 0.47543(13) 0.74591(18) 0.0185(5) Uani 1 1 d .
H16 H 0.8158 0.4804 0.7938 0.022 Uiso 1 1 calc R
C17 C 0.7707(2) 0.46371(12) 0.66251(17) 0.0144(5) Uani 1 1 d .
C18 C 0.6434(2) 0.45780(12) 0.64349(16) 0.0139(5) Uani 1 1 d .
C19 C 0.6072(2) 0.39151(12) 0.65449(17) 0.0148(5) Uani 1 1 d .
C20 C 0.6593(2) 0.35599(14) 0.72746(19) 0.0208(6) Uani 1 1 d .
H20 H 0.7200 0.3713 0.7719 0.025 Uiso 1 1 calc R
C21 C 0.6195(3) 0.29697(15) 0.7333(2) 0.0269(7) Uani 1 1 d .
H21 H 0.6547 0.2718 0.7807 0.032 Uiso 1 1 calc R
C22 C 0.5273(3) 0.27653(14) 0.6677(2) 0.0251(6) Uani 1 1 d .
H22 H 0.4986 0.2375 0.6705 0.030 Uiso 1 1 calc R
C23 C 0.4779(2) 0.31499(13) 0.5975(2) 0.0204(6) Uani 1 1 d .
H23 H 0.4149 0.3013 0.5538 0.024 Uiso 1 1 calc R
C24 C 0.8218(2) 0.40855(13) 0.34263(18) 0.0181(5) Uani 1 1 d .
C25 C 0.8418(2) 0.40693(13) 0.20337(19) 0.0184(5) Uani 1 1 d .
C26 C 0.9017(2) 0.38461(13) 0.14774(18) 0.0189(6) Uani 1 1 d .
H26 H 0.9576 0.3554 0.1691 0.023 Uiso 1 1 calc R
C27 C 0.8795(2) 0.40507(14) 0.06218(19) 0.0204(6) Uani 1 1 d .
C28 C 0.7951(3) 0.44767(15) 0.03027(19) 0.0246(6) Uani 1 1 d .
C29 C 0.7344(3) 0.47034(15) 0.0819(2) 0.0279(7) Uani 1 1 d .
H29 H 0.6780 0.4990 0.0593 0.033 Uiso 1 1 calc R
C30 C 0.7578(2) 0.45022(14) 0.1687(2) 0.0217(6) Uani 1 1 d .
H30 H 0.7169 0.4658 0.2040 0.026 Uiso 1 1 calc R
C31 C 0.9440(3) 0.38127(17) 0.0035(2) 0.0300(7) Uani 1 1 d .
C32 C 0.2987(2) 0.43523(13) 0.61193(17) 0.0158(5) Uani 1 1 d .
C33 C 0.3164(2) 0.39992(13) 0.75168(19) 0.0195(6) Uani 1 1 d .
C34 C 0.2634(3) 0.37235(13) 0.80808(19) 0.0218(6) Uani 1 1 d .
H34 H 0.1906 0.3576 0.7857 0.026 Uiso 1 1 calc R
C35 C 0.3196(3) 0.36710(15) 0.8974(2) 0.0255(7) Uani 1 1 d .
C36 C 0.4280(3) 0.38933(17) 0.9291(2) 0.0323(8) Uani 1 1 d .
C37 C 0.4817(3) 0.41602(17) 0.8753(2) 0.0304(7) Uani 1 1 d .
H37 H 0.5549 0.4301 0.8980 0.036 Uiso 1 1 calc R
C38 C 0.4254(2) 0.42172(14) 0.78616(19) 0.0223(6) Uani 1 1 d .
H38 H 0.4608 0.4403 0.7490 0.027 Uiso 1 1 calc R
C39 C 0.2632(3) 0.34037(18) 0.9599(2) 0.0369(9) Uani 1 1 d .
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_
_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
C40 O5 H5A 101(2) . .
O5 C40 H40A 109.5 . .
O5 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O5 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C41 O6 H6A 105(3) . .
O6 C41 H41A 109.5 . .
O6 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O6 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N5 Ni1 O1 104.97(9) . .
N5 Ni1 N3 98.62(9) . .
O1 Ni1 N3 155.04(8) . .
N5 Ni1 N1 89.11(9) . .
O1 Ni1 N1 77.13(8) . .
N3 Ni1 N1 95.42(9) . .
N5 Ni1 N7 92.22(9) . 3_666
O1 Ni1 N7 92.11(8) . 3_666
N3 Ni1 N7 95.05(9) . 3_666
N1 Ni1 N7 169.13(9) . 3_666
N5 Ni1 O3 168.54(9) . .
O1 Ni1 O3 81.25(7) . .
N3 Ni1 O3 76.98(8) . .
N1 Ni1 O3 101.77(8) . .
N7 Ni1 O3 77.79(7) 3_666 .
O3 Ni2 N2 158.56(8) . .
O3 Ni2 O3 81.43(7) . 3_666
N2 Ni2 O3 105.45(8) . 3_666
O3 Ni2 N4 77.41(8) . .
N2 Ni2 N4 99.69(9) . .
O3 Ni2 N4 154.05(8) 3_666 .
O3 Ni2 N7 103.90(8) . .
N2 Ni2 N7 97.30(9) . .
O3 Ni2 N7 80.57(8) 3_666 .
N4 Ni2 N7 90.04(9) . .
O3 Ni2 O1 82.46(7) . .
N2 Ni2 O1 77.71(8) . .
O3 Ni2 O1 87.18(7) 3_666 .
N4 Ni2 O1 104.60(8) . .
N7 Ni2 O1 165.09(8) . .
C6 O1 Ni1 116.51(16) . .
C6 O1 Ni2 107.46(15) . .
Ni1 O1 Ni2 97.03(7) . .
C12 O2 C6 115.0(2) . .
C18 O3 Ni2 117.51(15) . .
C18 O3 Ni2 129.07(16) . 3_666
Ni2 O3 Ni2 98.57(7) . 3_666
C18 O3 Ni1 109.58(14) . .
Ni2 O3 Ni1 96.16(7) . .
Ni2 O3 Ni1 100.16(7) 3_666 .
C18 O4 H4A 108(2) . .
C5 N1 C1 118.5(2) . .
C5 N1 Ni1 115.65(18) . .
C1 N1 Ni1 125.6(2) . .
C11 N2 C7 118.9(2) . .
C11 N2 Ni2 127.60(19) . .
C7 N2 Ni2 113.42(18) . .
C13 N3 C17 118.7(2) . .
C13 N3 Ni1 125.88(18) . .
C17 N3 Ni1 115.36(18) . .
C19 N4 C23 118.6(2) . .
C19 N4 Ni2 115.43(17) . .
C23 N4 Ni2 125.7(2) . .
C24 N5 Ni1 161.8(2) . .
C24 N6 C25 118.6(3) . .
C32 N7 Ni2 131.3(2) . .
C32 N7 Ni1 128.1(2) . 3_666
Ni2 N7 Ni1 100.43(9) . 3_666
C32 N8 C33 117.9(2) . .
N1 C1 C2 122.4(3) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C1 C2 C3 118.8(3) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C2 C3 C4 119.1(3) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 118.8(3) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 122.2(3) . .
N1 C5 C6 114.4(2) . .
C4 C5 C6 123.3(3) . .
O1 C6 O2 113.5(2) . .
O1 C6 C5 110.2(2) . .
O2 C6 C5 102.0(2) . .
O1 C6 C7 107.8(2) . .
O2 C6 C7 109.6(2) . .
C5 C6 C7 113.8(2) . .
N2 C7 C8 121.4(3) . .
N2 C7 C6 114.9(2) . .
C8 C7 C6 123.7(2) . .
C9 C8 C7 119.3(3) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 119.3(3) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C11 C10 C9 118.0(3) . .
C11 C10 H10 121.0 . .
C9 C10 H10 121.0 . .
N2 C11 C10 123.0(3) . .
N2 C11 H11 118.5 . .
C10 C11 H11 118.5 . .
O2 C12 H12A 109.5 . .
O2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N3 C13 C14 122.8(3) . .
N3 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
C13 C14 C15 118.6(3) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
C16 C15 C14 119.0(3) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C15 C16 C17 119.0(3) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
N3 C17 C16 121.7(2) . .
N3 C17 C18 115.1(2) . .
C16 C17 C18 123.1(2) . .
O3 C18 O4 112.2(2) . .
O3 C18 C17 108.6(2) . .
O4 C18 C17 108.8(2) . .
O3 C18 C19 108.7(2) . .
O4 C18 C19 106.2(2) . .
C17 C18 C19 112.3(2) . .
N4 C19 C20 122.0(3) . .
N4 C19 C18 115.2(2) . .
C20 C19 C18 122.7(2) . .
C19 C20 C21 119.0(3) . .
C19 C20 H20 120.5 . .
C21 C20 H20 120.5 . .
C22 C21 C20 118.9(3) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C21 C22 C23 119.0(3) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
N4 C23 C22 122.4(3) . .
N4 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
N5 C24 N6 174.6(3) . .
N6 C25 C30 124.1(3) . .
N6 C25 C26 118.2(3) . .
C30 C25 C26 117.7(3) . .
C27 C26 C25 121.4(3) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C26 C27 C28 119.1(3) . .
C26 C27 C31 121.0(3) . .
C28 C27 C31 119.9(3) . .
F4 C28 C29 119.2(3) . .
F4 C28 C27 119.3(3) . .
C29 C28 C27 121.5(3) . .
C28 C29 C30 119.5(3) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C29 C30 C25 120.9(3) . .
C29 C30 H30 119.5 . .
C25 C30 H30 119.5 . .
F1 C31 F3 106.9(3) . .
F1 C31 F2 106.3(3) . .
F3 C31 F2 106.1(3) . .
F1 C31 C27 112.4(3) . .
F3 C31 C27 112.6(3) . .
F2 C31 C27 112.1(3) . .
N7 C32 N8 176.4(3) . .
C38 C33 C34 119.3(3) . .
C38 C33 N8 122.8(2) . .
C34 C33 N8 117.9(3) . .
C35 C34 C33 119.9(3) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C36 C35 C34 119.0(3) . .
C36 C35 C39 119.9(3) . .
C34 C35 C39 121.1(3) . .
F8 C36 C37 119.4(3) . .
F8 C36 C35 118.5(3) . .
C37 C36 C35 122.1(3) . .
C36 C37 C38 119.0(3) . .
C36 C37 H37 120.5 . .
C38 C37 H37 120.5 . .
C37 C38 C33 120.6(3) . .
C37 C38 H38 119.7 . .
C33 C38 H38 119.7 . .
F6 C39 F7 106.5(3) . .
F6 C39 F5 106.4(3) . .
F7 C39 F5 106.4(3) . .
F6 C39 C35 112.5(3) . .
F7 C39 C35 112.3(3) . .
F5 C39 C35 112.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 C40 1.433(5) .
O5 H5A 0.932(18) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
O6 C41 1.406(5) .
O6 H6A 0.880(17) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
Ni1 N5 2.015(2) .
Ni1 O1 2.0434(19) .
Ni1 N3 2.061(2) .
Ni1 N1 2.106(2) .
Ni1 N7 2.136(2) 3_666
Ni1 O3 2.1558(17) .
Ni2 O3 2.0320(18) .
Ni2 N2 2.040(2) .
Ni2 O3 2.0784(18) 3_666
Ni2 N4 2.089(2) .
Ni2 N7 2.090(2) .
Ni2 O1 2.1173(17) .
F1 C31 1.335(4) .
F2 C31 1.347(4) .
F3 C31 1.339(4) .
F4 C28 1.365(3) .
F5 C39 1.340(4) .
F6 C39 1.335(5) .
F7 C39 1.337(4) .
F8 C36 1.356(4) .
O1 C6 1.373(3) .
O2 C12 1.423(4) .
O2 C6 1.430(3) .
O3 C18 1.381(3) .
O3 Ni2 2.0783(18) 3_666
O4 C18 1.413(3) .
O4 H4A 0.857(14) .
N1 C5 1.339(4) .
N1 C1 1.342(4) .
N2 C11 1.332(4) .
N2 C7 1.349(3) .
N3 C13 1.340(3) .
N3 C17 1.351(3) .
N4 C19 1.342(4) .
N4 C23 1.344(3) .
N5 C24 1.169(4) .
N6 C24 1.286(4) .
N6 C25 1.390(4) .
N7 C32 1.189(3) .
N7 Ni1 2.136(2) 3_666
N8 C32 1.266(3) .
N8 C33 1.415(4) .
C1 C2 1.377(4) .
C1 H1 0.9300 .
C2 C3 1.381(5) .
C2 H2 0.9300 .
C3 C4 1.382(4) .
C3 H3 0.9300 .
C4 C5 1.383(4) .
C4 H4 0.9300 .
C5 C6 1.534(4) .
C6 C7 1.536(4) .
C7 C8 1.385(4) .
C8 C9 1.383(4) .
C8 H8 0.9300 .
C9 C10 1.389(4) .
C9 H9 0.9300 .
C10 C11 1.386(4) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.378(4) .
C13 H13 0.9300 .
C14 C15 1.392(4) .
C14 H14 0.9300 .
C15 C16 1.387(4) .
C15 H15 0.9300 .
C16 C17 1.388(4) .
C16 H16 0.9300 .
C17 C18 1.533(4) .
C18 C19 1.539(4) .
C19 C20 1.384(4) .
C20 C21 1.392(4) .
C20 H20 0.9300 .
C21 C22 1.377(5) .
C21 H21 0.9300 .
C22 C23 1.384(4) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C25 C30 1.396(4) .
C25 C26 1.407(4) .
C26 C27 1.378(4) .
C26 H26 0.9300 .
C27 C28 1.382(4) .
C27 C31 1.497(4) .
C28 C29 1.367(4) .
C29 C30 1.392(4) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C33 C38 1.391(4) .
C33 C34 1.400(4) .
C34 C35 1.387(4) .
C34 H34 0.9300 .
C35 C36 1.384(5) .
C35 C39 1.499(4) .
C36 C37 1.366(5) .
C37 C38 1.386(4) .
C37 H37 0.9300 .
C38 H38 0.9300 .
