#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:52:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179397 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/94/4329452.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_4329452
loop_
_publ_author_name
'Sarah Petit'
'Petr Neugebauer'
'Guillaume Pilet'
'Guillaume Chastanet'
'Anne-Laure Barra'
'Arlei B. Antunes'
'Wolfgang Wernsdorfer'
'Dominique Luneau'
_publ_section_title
;
 Condensation of a Nickel Tetranuclear Cubane into a Heptanuclear
 Single-Molecule Magnet
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6645
_journal_page_last               6654
_journal_paper_doi               10.1021/ic3001637
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C70 H54 F36 N8 Ni7 O20'
_chemical_formula_sum            'C70 H54 F36 N8 Ni7 O20'
_chemical_formula_weight         2422.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 91.703(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.705(3)
_cell_length_b                   18.746(16)
_cell_length_c                   21.701(7)
_cell_measurement_reflns_used    10255
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     5166(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11133
_diffrn_reflns_theta_full        25.219
_diffrn_reflns_theta_max         28.658
_diffrn_reflns_theta_min         1.436
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_correction_T_min  0.9323
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.93
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1488
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         4627
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1593
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.003107
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.89 0.822 1.30 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1441
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0884
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                4627
_reflns_number_total             10782
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0801
_oxford_refine_ls_scale          0.2322(8)
_oxford_reflns_number_all        10731
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            ic3001637_si_001_2.cif
_cod_data_source_block           '[Ni7]'
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4329452
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.0000 0.0000 1.0000 0.0456 1.0000 Uani S . . .
Ni2 Ni 0.84725(9) 0.11654(6) 0.95595(5) 0.0508 1.0000 Uani . . . .
Ni3 Ni 1.08332(10) 0.15102(6) 0.98623(5) 0.0503 1.0000 Uani . . . .
Ni4 Ni 1.02078(9) 0.06027(6) 0.87118(5) 0.0498 1.0000 Uani . . . .
O81 O 0.9769(5) 0.1545(3) 0.9112(2) 0.0447 1.0000 Uani . . . .
O82 O 0.9589(5) 0.1018(3) 1.0237(2) 0.0485 1.0000 Uani . . . .
O83 O 0.9045(5) 0.0224(3) 0.9244(2) 0.0452 1.0000 Uani . . . .
O84 O 1.1097(4) 0.0528(3) 0.9503(2) 0.0469 1.0000 Uani . . . .
O1 O 1.1753(6) 0.1336(4) 1.0664(3) 0.0637 1.0000 Uani . . . .
C2 C 1.1968(8) 0.1806(6) 1.1067(4) 0.0605 1.0000 Uani D . . .
C3 C 1.2841(7) 0.1567(6) 1.1553(4) 0.0935 1.0000 Uani D . . .
F4 F 1.2550(11) 0.1762(7) 1.2085(4) 0.2304 1.0000 Uani D . . .
F5 F 1.3004(8) 0.0913(5) 1.1554(4) 0.1575 1.0000 Uani D . . .
F6 F 1.3689(10) 0.1897(7) 1.1418(7) 0.2409 1.0000 Uani D . . .
C7 C 1.1552(10) 0.2470(6) 1.1100(5) 0.0791 1.0000 Uani . . . .
C8 C 1.0785(8) 0.2759(5) 1.0692(5) 0.0631 1.0000 Uani D . . .
C9 C 1.0285(8) 0.3499(3) 1.0873(4) 0.1032 1.0000 Uani D . . .
F10 F 0.9973(9) 0.3837(4) 1.0391(4) 0.1487 1.0000 Uani D . . .
F11 F 1.0980(9) 0.3880(5) 1.1180(5) 0.1858 1.0000 Uani D . . .
F12 F 0.9509(10) 0.3376(6) 1.1209(5) 0.2124 1.0000 Uani D . . .
O13 O 1.0418(6) 0.2491(3) 1.0213(3) 0.0649 1.0000 Uani . . . .
O14 O 0.7957(6) 0.2145(4) 0.9860(3) 0.0735 1.0000 Uani . . . .
C15 C 0.7157(10) 0.2259(6) 1.0169(5) 0.0778 1.0000 Uani D . . .
C16 C 0.6809(11) 0.3048(4) 1.0184(7) 0.1314 1.0000 Uani D . . .
F17 F 0.6109(12) 0.3134(6) 1.0592(8) 0.2543 1.0000 Uani D . . .
F18 F 0.7598(11) 0.3421(6) 1.0319(11) 0.2983 1.0000 Uani D . . .
F19 F 0.6434(17) 0.3233(8) 0.9661(8) 0.2794 1.0000 Uani D . . .
C20 C 0.6540(11) 0.1744(8) 1.0438(6) 0.0933 1.0000 Uani . . . .
C21 C 0.6693(8) 0.1019(7) 1.0412(5) 0.0717 1.0000 Uani D . . .
C22 C 0.5913(7) 0.0555(5) 1.0798(4) 0.0992 1.0000 Uani D . . .
F23 F 0.6213(9) -0.0093(6) 1.0796(5) 0.2073 1.0000 Uani D . . .
F24 F 0.4978(8) 0.0603(6) 1.0547(5) 0.1743 1.0000 Uani D . . .
F25 F 0.5898(9) 0.0782(6) 1.1352(4) 0.1742 1.0000 Uani D . . .
O26 O 0.7349(5) 0.0690(4) 1.0115(3) 0.0640 1.0000 Uani . . . .
O27 O 1.0646(6) -0.0416(4) 0.8456(3) 0.0711 1.0000 Uani . . . .
C28 C 1.1287(15) -0.0584(7) 0.8071(6) 0.1122 1.0000 Uani D . . .
C29 C 1.1294(11) -0.1384(4) 0.7887(6) 0.1478 1.0000 Uani D . . .
F30 F 1.1240(13) -0.1747(6) 0.8378(6) 0.1990 1.0000 Uani D . . .
F31 F 1.2188(13) -0.1496(7) 0.7637(7) 0.2358 1.0000 Uani D . . .
F32 F 1.0552(13) -0.1562(8) 0.7515(8) 0.2601 1.0000 Uani D . . .
C33 C 1.1937(17) -0.0083(11) 0.7752(7) 0.1320 1.0000 Uani . . . .
C34 C 1.2019(10) 0.0662(8) 0.7876(6) 0.0920 1.0000 Uani D . . .
C35 C 1.2740(10) 0.1117(7) 0.7472(6) 0.1404 1.0000 Uani D . . .
F36 F 1.3193(14) 0.1568(10) 0.7791(8) 0.2751 1.0000 Uani D . . .
F37 F 1.2167(14) 0.1426(12) 0.7055(8) 0.3318 1.0000 Uani D . . .
F38 F 1.3417(14) 0.0718(9) 0.7219(9) 0.2589 1.0000 Uani D . . .
O39 O 1.1428(7) 0.1006(4) 0.8206(3) 0.0828 1.0000 Uani . . . .
N40 N 0.7346(6) 0.1274(5) 0.8834(4) 0.0610 1.0000 Uani . . . .
C41 C 0.7309(9) 0.1864(7) 0.8494(6) 0.0823 1.0000 Uani . . . .
C42 C 0.6596(12) 0.1928(10) 0.8016(7) 0.1067 1.0000 Uani . . . .
C43 C 0.5883(12) 0.1408(10) 0.7881(6) 0.1046 1.0000 Uani . . . .
C44 C 0.5920(10) 0.0803(8) 0.8252(6) 0.0947 1.0000 Uani . . . .
C45 C 0.6655(9) 0.0752(6) 0.8714(5) 0.0717 1.0000 Uani . . . .
N46 N 0.9350(6) 0.0689(5) 0.7887(4) 0.0742 1.0000 Uani D . . .
C47 C 0.9443(11) 0.1247(8) 0.7507(7) 0.1437 1.0000 Uani D . . .
C48 C 0.8946(11) 0.1330(9) 0.6918(6) 0.1437 1.0000 Uani D . . .
C49 C 0.8388(11) 0.0731(8) 0.6764(7) 0.1437 1.0000 Uani D . . .
C50 C 0.8259(11) 0.0136(8) 0.7080(7) 0.1437 1.0000 Uani D . . .
C51 C 0.8821(10) 0.0139(7) 0.7653(6) 0.1437 1.0000 Uani D . . .
N52 N 1.2156(7) 0.1953(4) 0.9470(4) 0.0600 1.0000 Uani . . . .
C53 C 1.3102(10) 0.1666(7) 0.9551(6) 0.0798 1.0000 Uani . . . .
C54 C 1.3991(10) 0.1945(9) 0.9291(7) 0.1053 1.0000 Uani . . . .
C55 C 1.3871(15) 0.2561(11) 0.8944(8) 0.1195 1.0000 Uani . . . .
C56 C 1.2932(14) 0.2880(9) 0.8876(8) 0.1132 1.0000 Uani . . . .
C57 C 1.2080(10) 0.2555(7) 0.9140(6) 0.0850 1.0000 Uani . . . .
N60 N 0.9614(10) 0.3012(6) 0.8475(6) 0.0598 0.672(13) Uani . P 1 2
C61 C 0.9256(14) 0.3420(8) 0.8894(8) 0.0705 0.672(13) Uani . P 1 2
C62 C 0.9276(18) 0.4166(9) 0.8841(9) 0.0888 0.672(13) Uani . P 1 2
C63 C 0.968(2) 0.4445(9) 0.8331(10) 0.1011 0.672(13) Uani . P 1 2
C64 C 1.0044(17) 0.4026(10) 0.7882(8) 0.0876 0.672(13) Uani . P 1 2
C65 C 0.9997(14) 0.3289(8) 0.7980(6) 0.0683 0.672(13) Uani . P 1 2
N66 N 1.2209(19) 0.4644(15) 0.9706(14) 0.1114 0.328(13) Uani D P 1 1
C67 C 1.289(3) 0.426(2) 1.0071(12) 0.1230 0.328(13) Uani D P 1 1
C68 C 1.393(3) 0.419(2) 0.9917(17) 0.1117 0.328(13) Uani D P 1 1
C69 C 1.4272(18) 0.4504(17) 0.9389(19) 0.1038 0.328(13) Uani D P 1 1
C70 C 1.358(3) 0.4869(18) 0.9013(13) 0.1055 0.328(13) Uani D P 1 1
C71 C 1.254(2) 0.4925(13) 0.9167(13) 0.0633 0.328(13) Uani D P 1 1
H71 H 1.1834 0.2794 1.1439 0.0910 1.0000 Uiso . . . .
H201 H 0.5893 0.1917 1.0675 0.1092 1.0000 Uiso . . . .
H411 H 0.7832 0.2263 0.8590 0.0973 1.0000 Uiso . . . .
H421 H 0.6605 0.2387 0.7757 0.1238 1.0000 Uiso . . . .
H431 H 0.5342 0.1458 0.7532 0.1251 1.0000 Uiso . . . .
H441 H 0.5395 0.0395 0.8171 0.1150 1.0000 Uiso . . . .
H451 H 0.6692 0.0303 0.8976 0.0890 1.0000 Uiso . . . .
H471 H 0.9918 0.1664 0.7660 0.1766 1.0000 Uiso . . . .
H481 H 0.8996 0.1758 0.6633 0.1766 1.0000 Uiso . . . .
H491 H 0.8021 0.0740 0.6338 0.1766 1.0000 Uiso . . . .
H501 H 0.7791 -0.0290 0.6917 0.1766 1.0000 Uiso . . . .
H511 H 0.8808 -0.0314 0.7905 0.1766 1.0000 Uiso . . . .
H531 H 1.3163 0.1224 0.9814 0.0970 1.0000 Uiso . . . .
H541 H 1.4720 0.1709 0.9360 0.1251 1.0000 Uiso . . . .
H551 H 1.4527 0.2777 0.8754 0.1406 1.0000 Uiso . . . .
H561 H 1.2850 0.3333 0.8605 0.1365 1.0000 Uiso . . . .
H571 H 1.1354 0.2780 0.9085 0.1034 1.0000 Uiso . . . .
H611 H 0.8924 0.3195 0.9284 0.0770 0.672(13) Uiso . P 1 2
H621 H 0.9064 0.4473 0.9213 0.0996 0.672(13) Uiso . P 1 2
H631 H 0.9605 0.4961 0.8279 0.1124 0.672(13) Uiso . P 1 2
H641 H 1.0336 0.4182 0.7500 0.1075 0.672(13) Uiso . P 1 2
H651 H 1.0355 0.2951 0.7662 0.0759 0.672(13) Uiso . P 1 2
H331 H 1.2387 -0.0263 0.7389 0.1713 1.0000 Uiso . . . .
H671 H 1.2701 0.4022 1.0452 0.1038 0.328(13) Uiso . P 1 1
H681 H 1.4491 0.3954 1.0177 0.1091 0.328(13) Uiso . P 1 1
H691 H 1.5043 0.4502 0.9257 0.0977 0.328(13) Uiso . P 1 1
H701 H 1.3798 0.5089 0.8602 0.1073 0.328(13) Uiso . P 1 1
H711 H 1.2015 0.5183 0.8895 0.0688 0.328(13) Uiso . P 1 1
H23 H 0.9425 0.1188 1.0682 0.0500 1.0000 Uiso . . . .
H27 H 0.8740 -0.0237 0.9139 0.0500 1.0000 Uiso . . . .
H37 H 1.1667 0.0320 0.9461 0.0500 1.0000 Uiso . . . .
H54 H 0.9473 0.1930 0.8879 0.0500 1.0000 Uiso . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O83 2_757 Ni1 O82 2_757 82.0(2) yes
O83 2_757 Ni1 O84 2_757 82.9(2) yes
O82 2_757 Ni1 O84 2_757 82.2(2) yes
O83 2_757 Ni1 O82 . 98.0(2) yes
O82 2_757 Ni1 O82 . 179.994 yes
O84 2_757 Ni1 O82 . 97.8(2) yes
O83 2_757 Ni1 O83 . 179.994 yes
O82 2_757 Ni1 O83 . 98.0(2) yes
O84 2_757 Ni1 O83 . 97.1(2) yes
O82 . Ni1 O83 . 82.0(2) yes
O83 2_757 Ni1 O84 . 97.1(2) yes
O82 2_757 Ni1 O84 . 97.8(2) yes
O84 2_757 Ni1 O84 . 179.994 yes
O82 . Ni1 O84 . 82.2(2) yes
O83 . Ni1 O84 . 82.9(2) yes
O81 . Ni2 O82 . 80.6(2) yes
O81 . Ni2 O83 . 80.9(2) yes
O82 . Ni2 O83 . 82.9(2) yes
O81 . Ni2 O14 . 96.2(3) yes
O82 . Ni2 O14 . 96.5(3) yes
O83 . Ni2 O14 . 177.1(3) yes
O81 . Ni2 O26 . 170.0(2) yes
O82 . Ni2 O26 . 89.9(3) yes
O83 . Ni2 O26 . 94.6(3) yes
O14 . Ni2 O26 . 88.2(3) yes
O81 . Ni2 N40 . 98.6(3) yes
O82 . Ni2 N40 . 177.1(3) yes
O83 . Ni2 N40 . 94.2(3) yes
O14 . Ni2 N40 . 86.3(3) yes
O26 . Ni2 N40 . 90.7(3) yes
O81 . Ni3 O82 . 80.3(2) yes
O81 . Ni3 O84 . 80.8(2) yes
O82 . Ni3 O84 . 83.1(2) yes
O81 . Ni3 O1 . 170.7(3) yes
O82 . Ni3 O1 . 91.1(3) yes
O84 . Ni3 O1 . 94.8(3) yes
O81 . Ni3 O13 . 95.3(2) yes
O82 . Ni3 O13 . 92.7(3) yes
O84 . Ni3 O13 . 174.7(3) yes
O1 . Ni3 O13 . 88.6(3) yes
O81 . Ni3 N52 . 100.4(3) yes
O82 . Ni3 N52 . 176.4(3) yes
O84 . Ni3 N52 . 93.4(3) yes
O1 . Ni3 N52 . 88.0(3) yes
O13 . Ni3 N52 . 90.8(3) yes
O81 . Ni4 O83 . 81.3(2) yes
O81 . Ni4 O84 . 81.5(2) yes
O83 . Ni4 O84 . 83.7(2) yes
O81 . Ni4 O27 . 170.4(2) yes
O83 . Ni4 O27 . 92.1(3) yes
O84 . Ni4 O27 . 90.9(3) yes
O81 . Ni4 O39 . 97.3(3) yes
O83 . Ni4 O39 . 177.4(3) yes
O84 . Ni4 O39 . 93.9(3) yes
O27 . Ni4 O39 . 89.0(3) yes
O81 . Ni4 N46 . 99.0(3) yes
O83 . Ni4 N46 . 98.4(3) yes
O84 . Ni4 N46 . 177.9(3) yes
O27 . Ni4 N46 . 88.8(3) yes
O39 . Ni4 N46 . 84.0(3) yes
Ni3 . O81 Ni2 . 97.5(2) yes
Ni3 . O81 Ni4 . 97.2(2) yes
Ni2 . O81 Ni4 . 97.6(2) yes
Ni3 . O81 H54 . 132.5 no
Ni2 . O81 H54 . 101.7 no
Ni4 . O81 H54 . 122.4 no
Ni1 . O82 Ni2 . 97.1(2) yes
Ni1 . O82 Ni3 . 96.6(2) yes
Ni2 . O82 Ni3 . 100.6(2) yes
Ni1 . O82 H23 . 125.2 no
Ni2 . O82 H23 . 118.3 no
Ni3 . O82 H23 . 114.4 no
Ni1 . O83 Ni2 . 96.7(2) yes
Ni1 . O83 Ni4 . 95.9(2) yes
Ni2 . O83 Ni4 . 99.3(3) yes
Ni1 . O83 H27 . 103.1 no
Ni2 . O83 H27 . 134.9 no
Ni4 . O83 H27 . 118.0 no
Ni1 . O84 Ni4 . 96.2(2) yes
Ni1 . O84 Ni3 . 96.6(2) yes
Ni4 . O84 Ni3 . 99.7(2) yes
Ni1 . O84 H37 . 116.2 no
Ni4 . O84 H37 . 113.8 no
Ni3 . O84 H37 . 128.5 no
Ni3 . O1 C2 . 124.8(6) yes
O1 . C2 C3 . 113.5(9) yes
O1 . C2 C7 . 126.8(9) yes
C3 . C2 C7 . 119.7(9) yes
C2 . C3 F4 . 107.9(7) yes
C2 . C3 F5 . 113.4(8) yes
F4 . C3 F5 . 109.5(2) yes
C2 . C3 F6 . 106.8(8) yes
F4 . C3 F6 . 109.5(2) yes
F5 . C3 F6 . 109.5(2) yes
C2 . C7 C8 . 125.8(9) yes
C2 . C7 H71 . 117.3 no
C8 . C7 H71 . 116.9 no
C7 . C8 C9 . 117.2(8) yes
C7 . C8 O13 . 127.7(9) yes
C9 . C8 O13 . 115.0(9) yes
C8 . C9 F10 . 110.4(7) yes
C8 . C9 F11 . 109.7(7) yes
F10 . C9 F11 . 109.6(2) yes
C8 . C9 F12 . 108.0(8) yes
F10 . C9 F12 . 109.5(2) yes
F11 . C9 F12 . 109.5(2) yes
Ni3 . O13 C8 . 125.3(6) yes
Ni2 . O14 C15 . 126.3(8) yes
O14 . C15 C16 . 114.3(12) yes
O14 . C15 C20 . 125.9(10) yes
C16 . C15 C20 . 119.5(11) yes
C15 . C16 F17 . 109.8(10) yes
C15 . C16 F18 . 108.2(10) yes
F17 . C16 F18 . 109.6(2) yes
C15 . C16 F19 . 110.1(10) yes
F17 . C16 F19 . 109.5(2) yes
F18 . C16 F19 . 109.6(2) yes
C15 . C20 C21 . 126.1(10) yes
C15 . C20 H201 . 117.3 no
C21 . C20 H201 . 116.6 no
C20 . C21 C22 . 115.5(10) yes
C20 . C21 O26 . 128.0(10) yes
C22 . C21 O26 . 116.5(10) yes
C21 . C22 F23 . 109.4(8) yes
C21 . C22 F24 . 108.7(8) yes
F23 . C22 F24 . 109.6(2) yes
C21 . C22 F25 . 110.1(8) yes
F23 . C22 F25 . 109.6(2) yes
F24 . C22 F25 . 109.5(2) yes
Ni2 . O26 C21 . 124.7(7) yes
Ni4 . O27 C28 . 127.6(8) yes
O27 . C28 C29 . 115.7(13) yes
O27 . C28 C33 . 124.2(13) yes
C29 . C28 C33 . 119.9(13) yes
C28 . C29 F30 . 107.6(9) yes
C28 . C29 F31 . 106.2(11) yes
F30 . C29 F31 . 109.6(2) yes
C28 . C29 F32 . 114.1(12) yes
F30 . C29 F32 . 109.6(2) yes
F31 . C29 F32 . 109.6(2) yes
C28 . C33 C34 . 125.9(13) yes
C28 . C33 H331 . 119.1 no
C34 . C33 H331 . 115.0 no
C33 . C34 C35 . 118.4(12) yes
C33 . C34 O39 . 125.5(12) yes
C35 . C34 O39 . 114.8(12) yes
C34 . C35 F36 . 109.8(10) yes
C34 . C35 F37 . 108.5(10) yes
F36 . C35 F37 . 109.6(2) yes
C34 . C35 F38 . 109.7(11) yes
F36 . C35 F38 . 109.6(2) yes
F37 . C35 F38 . 109.7(2) yes
Ni4 . O39 C34 . 126.4(8) yes
Ni2 . N40 C41 . 120.5(7) yes
Ni2 . N40 C45 . 120.1(7) yes
C41 . N40 C45 . 119.4(9) yes
N40 . C41 C42 . 120.6(12) yes
N40 . C41 H411 . 119.1 no
C42 . C41 H411 . 120.3 no
C41 . C42 C43 . 121.6(14) yes
C41 . C42 H421 . 118.2 no
C43 . C42 H421 . 120.1 no
C42 . C43 C44 . 116.8(12) yes
C42 . C43 H431 . 122.0 no
C44 . C43 H431 . 121.2 no
C43 . C44 C45 . 119.8(13) yes
C43 . C44 H441 . 119.8 no
C45 . C44 H441 . 120.4 no
C44 . C45 N40 . 121.8(11) yes
C44 . C45 H451 . 119.4 no
N40 . C45 H451 . 118.7 no
Ni4 . N46 C47 . 122.5(10) yes
Ni4 . N46 C51 . 121.2(8) yes
C47 . N46 C51 . 115.2(13) yes
N46 . C47 C48 . 126.5(16) yes
N46 . C47 H471 . 117.1 no
C48 . C47 H471 . 116.4 no
C47 . C48 C49 . 110.2(13) yes
C47 . C48 H481 . 126.9 no
C49 . C48 H481 . 122.9 no
C48 . C49 C50 . 129.7(17) yes
C48 . C49 H491 . 115.3 no
C50 . C49 H491 . 115.0 no
C49 . C50 C51 . 112.7(17) yes
C49 . C50 H501 . 122.8 no
C51 . C50 H501 . 124.5 no
C50 . C51 N46 . 125.2(12) yes
C50 . C51 H511 . 117.1 no
N46 . C51 H511 . 117.6 no
Ni3 . N52 C53 . 121.7(7) yes
Ni3 . N52 C57 . 120.6(8) yes
C53 . N52 C57 . 117.7(10) yes
N52 . C53 C54 . 122.9(12) yes
N52 . C53 H531 . 117.6 no
C54 . C53 H531 . 119.5 no
C53 . C54 C55 . 117.4(14) yes
C53 . C54 H541 . 121.2 no
C55 . C54 H541 . 121.4 no
C54 . C55 C56 . 121.0(14) yes
C54 . C55 H551 . 118.1 no
C56 . C55 H551 . 120.8 no
C55 . C56 C57 . 117.7(15) yes
C55 . C56 H561 . 120.1 no
C57 . C56 H561 . 122.0 no
C56 . C57 N52 . 123.2(13) yes
C56 . C57 H571 . 119.2 no
N52 . C57 H571 . 117.5 no
C61 . N60 C65 . 119.9(13) yes
N60 . C61 C62 . 121.8(15) yes
N60 . C61 H611 . 119.5 no
C62 . C61 H611 . 118.6 no
C61 . C62 C63 . 117.7(17) yes
C61 . C62 H621 . 119.0 no
C63 . C62 H621 . 122.9 no
C62 . C63 C64 . 121.3(16) yes
C62 . C63 H631 . 116.3 no
C64 . C63 H631 . 121.8 no
C63 . C64 C65 . 116.7(15) yes
C63 . C64 H641 . 126.6 no
C65 . C64 H641 . 116.7 no
C64 . C65 N60 . 122.5(15) yes
C64 . C65 H651 . 118.3 no
N60 . C65 H651 . 118.9 no
C67 . N66 C71 . 120.03(19) yes
N66 . C67 C68 . 119.98(19) yes
N66 . C67 H671 . 124.4 no
C68 . C67 H671 . 115.6 no
C67 . C68 C69 . 119.93(19) yes
C67 . C68 H681 . 125.0 no
C69 . C68 H681 . 115.0 no
C68 . C69 C70 . 119.91(19) yes
C68 . C69 H691 . 124.1 no
C70 . C69 H691 . 115.9 no
C69 . C70 C71 . 119.94(19) yes
C69 . C70 H701 . 122.3 no
C71 . C70 H701 . 117.7 no
C70 . C71 N66 . 120.00(19) yes
C70 . C71 H711 . 121.3 no
N66 . C71 H711 . 118.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O83 2_757 2.055(5) yes
Ni1 O82 2_757 2.048(6) yes
Ni1 O84 2_757 2.043(6) yes
Ni1 O82 . 2.048(6) yes
Ni1 O83 . 2.055(5) yes
Ni1 O84 . 2.043(6) yes
Ni2 O81 . 2.063(6) yes
Ni2 O82 . 2.031(6) yes
Ni2 O83 . 2.035(6) yes
Ni2 O14 . 2.062(7) yes
Ni2 O26 . 2.094(7) yes
Ni2 N40 . 2.106(8) yes
Ni3 O81 . 2.086(5) yes
Ni3 O82 . 2.022(6) yes
Ni3 O84 . 2.030(6) yes
Ni3 O1 . 2.092(6) yes
Ni3 O13 . 2.064(7) yes
Ni3 N52 . 2.079(8) yes
Ni4 O81 . 2.053(6) yes
Ni4 O83 . 2.030(6) yes
Ni4 O84 . 2.033(5) yes
Ni4 O27 . 2.070(7) yes
Ni4 O39 . 2.070(7) yes
Ni4 N46 . 2.075(8) yes
O81 H54 . 0.953 no
O82 H23 . 1.044 no
O83 H27 . 0.971 no
O84 H37 . 0.831 no
O1 C2 . 1.265(11) yes
C2 C3 . 1.573(10) yes
C2 C7 . 1.356(15) yes
C3 F4 . 1.276(11) yes
C3 F5 . 1.242(11) yes
C3 F6 . 1.285(13) yes
C7 C8 . 1.404(15) yes
C7 H71 . 1.012 no
C8 C9 . 1.580(10) yes
C8 O13 . 1.234(11) yes
C9 F10 . 1.277(10) yes
C9 F11 . 1.303(11) yes
C9 F12 . 1.263(13) yes
O14 C15 . 1.252(13) yes
C15 C16 . 1.545(11) yes
C15 C20 . 1.384(18) yes
C16 F17 . 1.284(13) yes
C16 F18 . 1.250(13) yes
C16 F19 . 1.266(14) yes
C20 C21 . 1.374(18) yes
C20 H201 . 1.033 no
C21 C22 . 1.578(11) yes
C21 O26 . 1.235(12) yes
C22 F23 . 1.274(11) yes
C22 F24 . 1.296(12) yes
C22 F25 . 1.275(11) yes
O27 C28 . 1.224(16) yes
C28 C29 . 1.551(13) yes
C28 C33 . 1.44(2) yes
C29 F30 . 1.269(12) yes
C29 F31 . 1.291(14) yes
C29 F32 . 1.269(14) yes
C33 C34 . 1.42(2) yes
C33 H331 . 1.043 no
C34 C35 . 1.544(12) yes
C34 O39 . 1.235(14) yes
C35 F36 . 1.224(14) yes
C35 F37 . 1.282(15) yes
C35 F38 . 1.277(14) yes
N40 C41 . 1.328(13) yes
N40 C45 . 1.335(14) yes
C41 C42 . 1.363(17) yes
C41 H411 . 1.019 no
C42 C43 . 1.36(2) yes
C42 H421 . 1.026 no
C43 C44 . 1.39(2) yes
C43 H431 . 1.012 no
C44 C45 . 1.354(17) yes
C44 H441 . 1.025 no
C45 H451 . 1.015 no
N46 C47 . 1.338(12) yes
N46 C51 . 1.324(15) yes
C47 C48 . 1.418(16) yes
C47 H471 . 1.037 no
C48 C49 . 1.365(16) yes
C48 H481 . 1.017 no
C49 C50 . 1.323(14) yes
C49 H491 . 1.023 no
C50 C51 . 1.415(16) yes
C50 H501 . 1.050 no
C51 H511 . 1.010 no
N52 C53 . 1.323(14) yes
N52 C57 . 1.339(14) yes
C53 C54 . 1.381(18) yes
C53 H531 . 1.008 no
C54 C55 . 1.38(2) yes
C54 H541 . 1.033 no
C55 C56 . 1.34(2) yes
C55 H551 . 1.024 no
C56 C57 . 1.381(19) yes
C56 H561 . 1.037 no
C57 H571 . 1.017 no
N60 C61 . 1.283(19) yes
N60 C65 . 1.300(19) yes
C61 C62 . 1.40(2) yes
C61 H611 . 1.044 no
C62 C63 . 1.34(3) yes
C62 H621 . 1.034 no
C63 C64 . 1.34(3) yes
C63 H631 . 0.979 no
C64 C65 . 1.40(2) yes
C64 H641 . 0.964 no
C65 H651 . 1.051 no
N66 C67 . 1.366(16) yes
N66 C71 . 1.359(16) yes
C67 C68 . 1.377(16) yes
C67 H671 . 0.973 no
C68 C69 . 1.368(16) yes
C68 H681 . 1.003 no
C69 C70 . 1.365(16) yes
C69 H691 . 1.029 no
C70 C71 . 1.381(16) yes
C70 H701 . 1.028 no
C71 H711 . 0.999 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C57 H571 N60 . 153 1.02 2.58 3.52(2) yes
O82 H23 O27 2_757 124 1.04 2.37 3.08(2) yes
O83 H27 O1 2_757 154 0.97 2.20 3.10(2) yes
O84 H37 O26 2_757 140 0.83 2.43 3.11(2) yes
O81 H54 N60 . 150 0.95 2.22 3.08(2) yes
