#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305303.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_4305303
loop_
_publ_author_name
'Z. Tomkowicz'
'S. Ostrovsky'
'H. Müller-Bunz'
'A. J. Hussein Eltmimi'
'M. Rams'
'D. A. Brown'
'W. Haase'
_publ_contact_author
;
        Prof. Dr. Wolfgang Haase
        Eduard-Zintl-Institute of Inorganic and Physical Chemistry
        Darmstadt University of Technology
        Petersenstrasse 20
        64287 Darmstadt
        Germany
;
_publ_contact_author_email       'haase@chemie.tu-darmstadt.de '
_publ_contact_author_fax         '0049 6151 164924'
_publ_contact_author_phone       '0049 6151 163398'
_publ_section_title
;
Extended Triple-Bridged Ni(II)- and Co(II)-Hydroxamate Trinuclear
Complexes: Synthesis, Crystal Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6956
_journal_page_last               6963
_journal_paper_doi               10.1021/ic800264y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C34 H44 F12 N6 Ni3 O12'
_chemical_formula_weight         1132.88
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.645(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.340(2)
_cell_length_b                   30.197(5)
_cell_length_c                   12.986(2)
_cell_measurement_reflns_used    9074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.23
_cell_volume                     4833.8(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21973
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.7864
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         7489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²+3.5246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                6201
_reflns_number_total             7489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800264y-file002_3.cif
_cod_data_source_block           NiBA
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4834.2(14)
_cod_original_formula_sum        'C34 H44 N6 O12 F12 Ni3'
_cod_database_code               4305303
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.84365(4) 0.145882(15) 0.95935(3) 0.04731(15) Uani 1 1 d . . .
Ni2 Ni 0.77256(4) 0.061649(15) 0.78604(4) 0.05193(15) Uani 1 1 d . A .
Ni3 Ni 0.88288(4) 0.217434(18) 1.16867(4) 0.05907(17) Uani 1 1 d . . .
O1 O 0.88558(19) 0.08886(8) 0.88506(19) 0.0516(6) Uani 1 1 d . . .
N1 N 0.9785(3) 0.09392(12) 0.8310(3) 0.0575(8) Uani 1 1 d . . .
H1N1 H 1.026(3) 0.1128(12) 0.855(3) 0.049(11) Uiso 1 1 d . . .
C1 C 0.9838(3) 0.07617(13) 0.7387(3) 0.0581(10) Uani 1 1 d . . .
O2 O 0.9056(2) 0.05458(9) 0.6996(2) 0.0667(7) Uani 1 1 d . . .
C2 C 1.0838(3) 0.08341(14) 0.6812(4) 0.0639(11) Uani 1 1 d . . .
C3 C 1.0742(4) 0.08631(19) 0.5766(4) 0.0926(16) Uani 1 1 d . . .
H3 H 1.0063 0.0829 0.5434 0.111 Uiso 1 1 calc R . .
C4 C 1.1631(6) 0.0941(2) 0.5190(5) 0.112(2) Uani 1 1 d . . .
H4 H 1.1550 0.0965 0.4477 0.135 Uiso 1 1 calc R . .
C5 C 1.2635(5) 0.0984(2) 0.5672(6) 0.112(2) Uani 1 1 d . . .
H5 H 1.3240 0.1033 0.5286 0.135 Uiso 1 1 calc R . .
C6 C 1.2747(4) 0.0954(2) 0.6709(6) 0.114(2) Uani 1 1 d . . .
H6 H 1.3431 0.0983 0.7033 0.137 Uiso 1 1 calc R . .
C7 C 1.1855(4) 0.08785(18) 0.7296(4) 0.0896(15) Uani 1 1 d . . .
H7 H 1.1939 0.0858 0.8009 0.108 Uiso 1 1 calc R . .
O3 O 0.8139(2) 0.20588(8) 1.02519(18) 0.0520(6) Uani 1 1 d . . .
N2 N 0.8447(3) 0.24042(10) 0.9641(3) 0.0523(8) Uani 1 1 d . . .
H1N2 H 0.839(3) 0.2350(12) 0.903(3) 0.045(11) Uiso 1 1 d . . .
C8 C 0.8971(3) 0.27431(12) 1.0052(3) 0.0509(9) Uani 1 1 d . . .
O4 O 0.9192(2) 0.27596(9) 1.1001(2) 0.0639(7) Uani 1 1 d . . .
C9 C 0.9293(3) 0.31088(12) 0.9370(3) 0.0486(8) Uani 1 1 d . . .
C10 C 0.8798(3) 0.31958(14) 0.8418(3) 0.0639(11) Uani 1 1 d . . .
H10 H 0.8217 0.3023 0.8176 0.077 Uiso 1 1 calc R . .
C11 C 0.9162(4) 0.35398(16) 0.7820(4) 0.0776(13) Uani 1 1 d . . .
H11 H 0.8826 0.3595 0.7178 0.093 Uiso 1 1 calc R . .
C12 C 1.0002(4) 0.37962(15) 0.8162(4) 0.0733(12) Uani 1 1 d . . .
H12 H 1.0240 0.4027 0.7757 0.088 Uiso 1 1 calc R . .
C13 C 1.0495(4) 0.37158(15) 0.9097(4) 0.0759(13) Uani 1 1 d . . .
H13 H 1.1075 0.3891 0.9328 0.091 Uiso 1 1 calc R . .
C14 C 1.0145(3) 0.33769(14) 0.9707(3) 0.0638(11) Uani 1 1 d . . .
H14 H 1.0485 0.3328 1.0351 0.077 Uiso 1 1 calc R . .
C15 C 0.7176(5) 0.0330(2) 0.5676(4) 0.1048(19) Uani 1 1 d . A .
H15A H 0.7894 0.0207 0.5698 0.157 Uiso 1 1 calc R . .
H15B H 0.7207 0.0636 0.5480 0.157 Uiso 1 1 calc R . .
H15C H 0.6724 0.0171 0.5182 0.157 Uiso 1 1 calc R . .
C16 C 0.5622(4) 0.0476(2) 0.6615(5) 0.122(2) Uani 1 1 d . A .
H16A H 0.5215 0.0325 0.6074 0.183 Uiso 1 1 calc R . .
H16B H 0.5659 0.0786 0.6456 0.183 Uiso 1 1 calc R . .
H16C H 0.5272 0.0438 0.7254 0.183 Uiso 1 1 calc R . .
N3 N 0.6719(3) 0.02932(12) 0.6710(3) 0.0740(10) Uani 1 1 d . . .
C17A C 0.689(2) -0.0195(5) 0.6954(13) 0.100(5) Uani 0.62(3) 1 d P A 1
H17A H 0.6278 -0.0361 0.6672 0.121 Uiso 0.62(3) 1 calc PR A 1
H17B H 0.7533 -0.0296 0.6615 0.121 Uiso 0.62(3) 1 calc PR A 1
C18A C 0.7033(16) -0.0289(4) 0.8063(17) 0.095(5) Uani 0.62(3) 1 d P A 1
H18A H 0.6357 -0.0231 0.8391 0.113 Uiso 0.62(3) 1 calc PR A 1
H18B H 0.7207 -0.0600 0.8161 0.113 Uiso 0.62(3) 1 calc PR A 1
C17B C 0.638(3) -0.0100(8) 0.725(3) 0.101(9) Uani 0.38(3) 1 d P A 2
H17C H 0.5950 -0.0295 0.6794 0.121 Uiso 0.38(3) 1 calc PR A 2
H17D H 0.5966 -0.0026 0.7840 0.121 Uiso 0.38(3) 1 calc PR A 2
C18B C 0.755(3) -0.0322(5) 0.759(2) 0.084(8) Uani 0.38(3) 1 d P A 2
H18C H 0.7471 -0.0631 0.7786 0.100 Uiso 0.38(3) 1 calc PR A 2
H18D H 0.8062 -0.0299 0.7050 0.100 Uiso 0.38(3) 1 calc PR A 2
N4 N 0.7883(3) -0.00229(11) 0.8545(3) 0.0749(10) Uani 1 1 d . . .
C19 C 0.7532(7) -0.0033(2) 0.9602(6) 0.142(3) Uani 1 1 d . A .
H19A H 0.6780 0.0048 0.9610 0.213 Uiso 1 1 calc R . .
H19B H 0.7956 0.0173 1.0014 0.213 Uiso 1 1 calc R . .
H19C H 0.7629 -0.0326 0.9879 0.213 Uiso 1 1 calc R . .
C20 C 0.9009(5) -0.01739(19) 0.8605(6) 0.116(2) Uani 1 1 d . A .
H20A H 0.9052 -0.0456 0.8946 0.174 Uiso 1 1 calc R . .
H20B H 0.9448 0.0037 0.8986 0.174 Uiso 1 1 calc R . .
H20C H 0.9266 -0.0202 0.7921 0.174 Uiso 1 1 calc R . .
C21 C 1.0027(6) 0.1980(2) 1.3723(4) 0.113(2) Uani 1 1 d . . .
H21A H 1.0323 0.2079 1.4381 0.170 Uiso 1 1 calc R . .
H21B H 1.0587 0.1842 1.3348 0.170 Uiso 1 1 calc R . .
H21C H 0.9456 0.1771 1.3825 0.170 Uiso 1 1 calc R . .
C22 C 1.0481(5) 0.2684(2) 1.2994(4) 0.107(2) Uani 1 1 d . . .
H22A H 1.0218 0.2927 1.2575 0.161 Uiso 1 1 calc R . .
H22B H 1.1063 0.2540 1.2661 0.161 Uiso 1 1 calc R . .
H22C H 1.0740 0.2794 1.3654 0.161 Uiso 1 1 calc R . .
N5 N 0.9588(3) 0.23637(14) 1.3134(3) 0.0783(11) Uani 1 1 d . . .
C23 C 0.8715(5) 0.2578(2) 1.3689(4) 0.1043(19) Uani 1 1 d . . .
H23A H 0.8862 0.2542 1.4424 0.125 Uiso 1 1 calc R . .
H23B H 0.8720 0.2893 1.3541 0.125 Uiso 1 1 calc R . .
C24 C 0.7627(6) 0.2402(3) 1.3417(4) 0.129(2) Uani 1 1 d . . .
H24A H 0.7091 0.2571 1.3772 0.155 Uiso 1 1 calc R . .
H24B H 0.7586 0.2097 1.3649 0.155 Uiso 1 1 calc R . .
N6 N 0.7369(3) 0.24195(14) 1.2296(3) 0.0750(10) Uani 1 1 d . . .
C25 C 0.7020(5) 0.2837(2) 1.1887(6) 0.123(2) Uani 1 1 d . . .
H25A H 0.6417 0.2943 1.2259 0.185 Uiso 1 1 calc R . .
H25B H 0.6803 0.2804 1.1172 0.185 Uiso 1 1 calc R . .
H25C H 0.7605 0.3046 1.1955 0.185 Uiso 1 1 calc R . .
C26 C 0.6448(5) 0.2108(2) 1.2113(6) 0.118(2) Uani 1 1 d . . .
H26A H 0.5821 0.2219 1.2438 0.177 Uiso 1 1 calc R . .
H26B H 0.6639 0.1823 1.2397 0.177 Uiso 1 1 calc R . .
H26C H 0.6290 0.2079 1.1385 0.177 Uiso 1 1 calc R . .
O5 O 0.6811(2) 0.13435(10) 0.9644(2) 0.0656(7) Uani 1 1 d . . .
O6 O 0.6402(2) 0.07411(9) 0.8701(2) 0.0654(7) Uani 1 1 d . . .
C27 C 0.6228(3) 0.10474(14) 0.9300(3) 0.0551(9) Uani 1 1 d . A .
C28 C 0.5072(4) 0.1051(2) 0.9696(5) 0.0863(15) Uani 1 1 d . . .
F1 F 0.4724(16) 0.1438(6) 0.994(3) 0.156(11) Uani 0.51(4) 1 d P A 1
F2 F 0.4393(14) 0.0821(14) 0.9166(18) 0.146(13) Uani 0.51(4) 1 d P A 1
F3 F 0.5050(14) 0.0831(10) 1.0587(14) 0.140(6) Uani 0.51(4) 1 d P A 1
F1A F 0.478(3) 0.0675(7) 0.999(5) 0.235(18) Uani 0.49(4) 1 d P A 2
F2A F 0.4889(16) 0.1328(12) 1.036(2) 0.158(12) Uani 0.49(4) 1 d P A 2
F3A F 0.4402(15) 0.1170(14) 0.8865(13) 0.150(8) Uani 0.49(4) 1 d P A 2
O7 O 0.8276(2) 0.17618(8) 0.81646(19) 0.0576(6) Uani 1 1 d . . .
O8 O 0.7519(2) 0.12406(9) 0.7118(2) 0.0634(7) Uani 1 1 d . . .
C29 C 0.7950(3) 0.15979(13) 0.7329(3) 0.0496(9) Uani 1 1 d . A .
C30 C 0.8161(4) 0.18934(16) 0.6397(4) 0.0713(12) Uani 1 1 d . . .
F4 F 0.835(2) 0.2311(3) 0.6678(9) 0.132(6) Uani 0.531(19) 1 d P A 1
F5 F 0.7459(18) 0.1905(10) 0.5712(15) 0.175(11) Uani 0.531(19) 1 d P A 1
F6 F 0.9104(16) 0.1784(7) 0.6044(16) 0.150(9) Uani 0.531(19) 1 d P A 1
F4A F 0.809(2) 0.1658(5) 0.5515(8) 0.122(7) Uani 0.469(19) 1 d P A 2
F5A F 0.9008(18) 0.2097(12) 0.6416(11) 0.150(10) Uani 0.469(19) 1 d P A 2
F6A F 0.7351(17) 0.2155(7) 0.6231(17) 0.141(10) Uani 0.469(19) 1 d P A 2
O9 O 1.0336(2) 0.19260(11) 1.1244(2) 0.0750(8) Uani 1 1 d . . .
O10 O 1.0089(2) 0.16049(9) 0.9686(2) 0.0601(7) Uani 1 1 d . . .
C31 C 1.0607(3) 0.17266(13) 1.0473(3) 0.0528(9) Uani 1 1 d . . .
C32 C 1.1808(4) 0.16040(15) 1.0505(4) 0.0729(13) Uani 1 1 d . . .
F7 F 1.2468(2) 0.19196(10) 1.0719(3) 0.1151(11) Uani 1 1 d . . .
F8 F 1.2021(3) 0.13081(15) 1.1173(5) 0.206(3) Uani 1 1 d . . .
F9 F 1.2110(3) 0.1434(2) 0.9662(5) 0.217(3) Uani 1 1 d . . .
O11 O 0.8471(3) 0.15582(11) 1.2250(2) 0.0809(9) Uani 1 1 d . . .
O12 O 0.8591(2) 0.10944(10) 1.0923(2) 0.0690(8) Uani 1 1 d . . .
C33 C 0.8500(3) 0.11935(15) 1.1830(3) 0.0624(11) Uani 1 1 d . B .
C34 C 0.8395(6) 0.0799(2) 1.2567(5) 0.0947(18) Uani 1 1 d . . .
F10 F 0.8394(17) 0.0416(4) 1.2131(12) 0.125(8) Uani 0.56(2) 1 d P B 1
F11 F 0.768(2) 0.0837(6) 1.3196(19) 0.167(11) Uani 0.56(2) 1 d P B 1
F12 F 0.9401(15) 0.0765(4) 1.3130(13) 0.150(7) Uani 0.56(2) 1 d P B 1
F10A F 0.833(3) 0.0901(8) 1.3507(11) 0.166(15) Uani 0.44(2) 1 d P B 2
F11A F 0.886(3) 0.0481(10) 1.242(3) 0.209(18) Uani 0.44(2) 1 d P B 2
F12A F 0.7328(15) 0.0628(7) 1.236(2) 0.168(8) Uani 0.44(2) 1 d P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
O5 Ni1 O3 86.67(11) . . ?
O5 Ni1 O12 86.27(12) . . ?
O3 Ni1 O12 97.76(11) . . ?
O5 Ni1 O1 98.14(10) . . ?
O3 Ni1 O1 174.12(10) . . ?
O12 Ni1 O1 85.97(11) . . ?
O5 Ni1 O7 92.92(12) . . ?
O3 Ni1 O7 88.38(10) . . ?
O12 Ni1 O7 173.74(11) . . ?
O1 Ni1 O7 88.01(10) . . ?
O5 Ni1 O10 174.32(11) . . ?
O3 Ni1 O10 89.00(10) . . ?
O12 Ni1 O10 90.70(12) . . ?
O1 Ni1 O10 86.41(10) . . ?
O7 Ni1 O10 90.62(11) . . ?
O1 Ni2 O6 97.47(11) . . ?
O1 Ni2 O2 81.01(10) . . ?
O6 Ni2 O2 175.35(12) . . ?
O1 Ni2 O8 89.61(10) . . ?
O6 Ni2 O8 89.83(12) . . ?
O2 Ni2 O8 85.78(12) . . ?
O1 Ni2 N4 93.19(13) . . ?
O6 Ni2 N4 90.20(14) . . ?
O2 Ni2 N4 94.27(14) . . ?
O8 Ni2 N4 177.16(13) . . ?
O1 Ni2 N3 172.11(13) . . ?
O6 Ni2 N3 90.27(14) . . ?
O2 Ni2 N3 91.39(14) . . ?
O8 Ni2 N3 91.95(13) . . ?
N4 Ni2 N3 85.22(15) . . ?
O4 Ni3 O3 80.83(10) . . ?
O4 Ni3 O11 174.84(12) . . ?
O3 Ni3 O11 94.73(12) . . ?
O4 Ni3 O9 88.56(13) . . ?
O3 Ni3 O9 91.51(11) . . ?
O11 Ni3 O9 88.94(14) . . ?
O4 Ni3 N6 93.87(14) . . ?
O3 Ni3 N6 94.24(13) . . ?
O11 Ni3 N6 89.05(15) . . ?
O9 Ni3 N6 174.05(13) . . ?
O4 Ni3 N5 93.20(14) . . ?
O3 Ni3 N5 174.01(14) . . ?
O11 Ni3 N5 91.26(15) . . ?
O9 Ni3 N5 88.76(14) . . ?
N6 Ni3 N5 85.68(15) . . ?
N1 O1 Ni2 106.6(2) . . ?
N1 O1 Ni1 112.3(2) . . ?
Ni2 O1 Ni1 117.22(11) . . ?
C1 N1 O1 119.7(3) . . ?
C1 N1 H1N1 122(2) . . ?
O1 N1 H1N1 117(2) . . ?
O2 C1 N1 120.7(4) . . ?
O2 C1 C2 121.0(4) . . ?
N1 C1 C2 118.3(4) . . ?
C1 O2 Ni2 110.3(2) . . ?
C3 C2 C7 118.8(4) . . ?
C3 C2 C1 118.3(4) . . ?
C7 C2 C1 122.9(4) . . ?
C2 C3 C4 121.2(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.8(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 119.5(6) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N2 O3 Ni3 106.4(2) . . ?
N2 O3 Ni1 111.8(2) . . ?
Ni3 O3 Ni1 117.24(12) . . ?
C8 N2 O3 120.1(3) . . ?
C8 N2 H1N2 125(3) . . ?
O3 N2 H1N2 114(3) . . ?
O4 C8 N2 120.9(4) . . ?
O4 C8 C9 120.5(3) . . ?
N2 C8 C9 118.7(3) . . ?
C8 O4 Ni3 110.7(2) . . ?
C10 C9 C14 118.2(4) . . ?
C10 C9 C8 123.9(3) . . ?
C14 C9 C8 117.9(3) . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 120.5(4) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17B N3 C16 93.6(15) . . ?
C17B N3 C15 128.9(17) . . ?
C16 N3 C15 106.5(5) . . ?
C16 N3 C17A 120.4(10) . . ?
C15 N3 C17A 101.9(8) . . ?
C17B N3 Ni2 102.2(11) . . ?
C16 N3 Ni2 113.1(3) . . ?
C15 N3 Ni2 111.4(3) . . ?
C17A N3 Ni2 103.0(8) . . ?
C18A C17A N3 113.7(14) . . ?
C18A C17A H17A 108.8 . . ?
N3 C17A H17A 108.8 . . ?
C18A C17A H17B 108.8 . . ?
N3 C17A H17B 108.8 . . ?
H17A C17A H17B 107.7 . . ?
N4 C18A C17A 111.5(16) . . ?
N4 C18A H18A 109.3 . . ?
C17A C18A H18A 109.3 . . ?
N4 C18A H18B 109.3 . . ?
C17A C18A H18B 109.3 . . ?
H18A C18A H18B 108.0 . . ?
N3 C17B C18B 101(3) . . ?
N3 C17B H17C 111.5 . . ?
C18B C17B H17C 111.5 . . ?
N3 C17B H17D 111.5 . . ?
C18B C17B H17D 111.5 . . ?
H17C C17B H17D 109.3 . . ?
N4 C18B C17B 100(3) . . ?
N4 C18B H18C 111.7 . . ?
C17B C18B H18C 111.7 . . ?
N4 C18B H18D 111.7 . . ?
C17B C18B H18D 111.7 . . ?
H18C C18B H18D 109.5 . . ?
C18A N4 C19 98.9(11) . . ?
C18A N4 C20 121.3(10) . . ?
C19 N4 C20 105.5(5) . . ?
C19 N4 C18B 130.6(15) . . ?
C20 N4 C18B 94.4(13) . . ?
C18A N4 Ni2 105.9(6) . . ?
C19 N4 Ni2 112.7(3) . . ?
C20 N4 Ni2 111.9(3) . . ?
C18B N4 Ni2 100.2(8) . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 N5 C21 110.5(4) . . ?
C23 N5 C22 109.7(5) . . ?
C21 N5 C22 108.6(5) . . ?
C23 N5 Ni3 104.2(3) . . ?
C21 N5 Ni3 112.4(3) . . ?
C22 N5 Ni3 111.3(3) . . ?
C24 C23 N5 113.8(5) . . ?
C24 C23 H23A 108.8 . . ?
N5 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
N5 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 N6 112.0(5) . . ?
C23 C24 H24A 109.2 . . ?
N6 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
N6 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C25 N6 C24 116.5(5) . . ?
C25 N6 C26 106.6(5) . . ?
C24 N6 C26 105.2(5) . . ?
C25 N6 Ni3 114.5(3) . . ?
C24 N6 Ni3 101.9(3) . . ?
C26 N6 Ni3 111.9(3) . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O5 Ni1 132.7(3) . . ?
C27 O6 Ni2 130.0(2) . . ?
O5 C27 O6 131.5(4) . . ?
O5 C27 C28 114.4(4) . . ?
O6 C27 C28 114.1(4) . . ?
F2A C28 F1A 109.8(16) . . ?
F2 C28 F1 114.4(15) . . ?
F2 C28 F3 99.1(13) . . ?
F1 C28 F3 102.5(11) . . ?
F2A C28 F3A 104.5(14) . . ?
F1A C28 F3A 107.4(17) . . ?
F2A C28 C27 116.3(9) . . ?
F1A C28 C27 112.3(11) . . ?
F2 C28 C27 114.5(8) . . ?
F1 C28 C27 114.5(10) . . ?
F3 C28 C27 110.0(9) . . ?
F3A C28 C27 105.8(11) . . ?
C29 O7 Ni1 128.3(2) . . ?
C29 O8 Ni2 129.4(2) . . ?
O8 C29 O7 131.6(3) . . ?
O8 C29 C30 115.0(4) . . ?
O7 C29 C30 113.4(3) . . ?
F5A C30 F6A 110.8(14) . . ?
F5 C30 F6 111.5(12) . . ?
F5 C30 F4 106.4(12) . . ?
F6 C30 F4 100.9(9) . . ?
F5A C30 F4A 107.8(12) . . ?
F6A C30 F4A 99.4(9) . . ?
F5A C30 C29 117.2(7) . . ?
F5 C30 C29 116.9(6) . . ?
F6A C30 C29 109.3(7) . . ?
F6 C30 C29 108.4(6) . . ?
F4 C30 C29 111.6(6) . . ?
F4A C30 C29 110.9(7) . . ?
C31 O9 Ni3 132.4(3) . . ?
C31 O10 Ni1 125.3(2) . . ?
O9 C31 O10 132.0(4) . . ?
O9 C31 C32 113.5(4) . . ?
O10 C31 C32 114.5(4) . . ?
F8 C32 F7 105.5(5) . . ?
F8 C32 F9 104.2(5) . . ?
F7 C32 F9 106.1(5) . . ?
F8 C32 C31 111.1(5) . . ?
F7 C32 C31 115.7(4) . . ?
F9 C32 C31 113.2(4) . . ?
C33 O11 Ni3 130.0(3) . . ?
C33 O12 Ni1 132.1(3) . . ?
O12 C33 O11 130.5(4) . . ?
O12 C33 C34 115.0(5) . . ?
O11 C33 C34 114.5(4) . . ?
F11A C34 F10A 114.7(18) . . ?
F11 C34 F10 113.0(14) . . ?
F11 C34 F12 107.5(12) . . ?
F10 C34 F12 98.4(9) . . ?
F11A C34 F12A 98(2) . . ?
F10A C34 F12A 99.9(13) . . ?
F11A C34 C33 119.6(11) . . ?
F11 C34 C33 114.9(7) . . ?
F10A C34 C33 114.9(12) . . ?
F10 C34 C33 114.9(9) . . ?
F12 C34 C33 106.3(8) . . ?
F12A C34 C33 105.4(8) . . ?
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
Ni1 O5 2.040(3) . ?
Ni1 O3 2.044(3) . ?
Ni1 O12 2.049(3) . ?
Ni1 O1 2.052(2) . ?
Ni1 O7 2.070(3) . ?
Ni1 O10 2.084(3) . ?
Ni2 O1 2.027(2) . ?
Ni2 O6 2.041(3) . ?
Ni2 O2 2.042(3) . ?
Ni2 O8 2.127(3) . ?
Ni2 N4 2.131(3) . ?
Ni2 N3 2.135(4) . ?
Ni3 O4 2.038(3) . ?
Ni3 O3 2.043(2) . ?
Ni3 O11 2.054(3) . ?
Ni3 O9 2.109(3) . ?
Ni3 N6 2.133(4) . ?
Ni3 N5 2.139(4) . ?
O1 N1 1.381(4) . ?
N1 C1 1.317(5) . ?
N1 H1N1 0.87(4) . ?
C1 O2 1.252(5) . ?
C1 C2 1.487(6) . ?
C2 C3 1.361(7) . ?
C2 C7 1.384(6) . ?
C3 C4 1.377(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.350(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
O3 N2 1.375(4) . ?
N2 C8 1.311(5) . ?
N2 H1N2 0.81(4) . ?
C8 O4 1.251(4) . ?
C8 C9 1.481(5) . ?
C9 C10 1.379(5) . ?
C9 C14 1.382(5) . ?
C10 C11 1.384(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.352(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.354(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N3 1.484(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N3 1.462(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N3 C17B 1.45(3) . ?
N3 C17A 1.521(18) . ?
C17A C18A 1.47(3) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C18A N4 1.442(12) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C17B C18B 1.63(5) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B N4 1.57(2) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
N4 C19 1.459(7) . ?
N4 C20 1.461(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N5 1.476(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N5 1.484(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N5 C23 1.474(6) . ?
C23 C24 1.473(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N6 1.477(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
N6 C25 1.428(7) . ?
N6 C26 1.487(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O5 C27 1.220(5) . ?
O6 C27 1.234(5) . ?
C27 C28 1.538(6) . ?
C28 F2A 1.227(15) . ?
C28 F1A 1.257(18) . ?
C28 F2 1.268(12) . ?
C28 F1 1.291(16) . ?
C28 F3 1.337(16) . ?
C28 F3A 1.376(17) . ?
O7 C29 1.243(4) . ?
O8 C29 1.228(4) . ?
C29 C30 1.535(6) . ?
C30 F5A 1.211(10) . ?
C30 F5 1.213(10) . ?
C30 F6A 1.285(12) . ?
C30 F6 1.312(11) . ?
C30 F4 1.329(10) . ?
C30 F4A 1.347(11) . ?
O9 C31 1.228(5) . ?
O10 C31 1.237(4) . ?
C31 C32 1.526(6) . ?
C32 F8 1.264(6) . ?
C32 F7 1.276(5) . ?
C32 F9 1.280(6) . ?
O11 C33 1.230(5) . ?
O12 C33 1.226(5) . ?
C33 C34 1.538(7) . ?
C34 F11A 1.138(19) . ?
C34 F11 1.233(12) . ?
C34 F10A 1.265(17) . ?
C34 F10 1.286(14) . ?
C34 F12 1.415(14) . ?
C34 F12A 1.428(17) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H1N2 O7 0.81(4) 2.10(4) 2.729(4) 134(3) .
N1 H1N1 O10 0.87(4) 2.08(4) 2.705(4) 129(3) .
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
O6 Ni2 O1 N1 -165.2(2) . . . . ?
O2 Ni2 O1 N1 10.4(2) . . . . ?
O8 Ni2 O1 N1 -75.4(2) . . . . ?
N4 Ni2 O1 N1 104.2(2) . . . . ?
N3 Ni2 O1 N1 26.1(10) . . . . ?
O6 Ni2 O1 Ni1 -38.39(14) . . . . ?
O2 Ni2 O1 Ni1 137.17(15) . . . . ?
O8 Ni2 O1 Ni1 51.39(14) . . . . ?
N4 Ni2 O1 Ni1 -129.01(16) . . . . ?
N3 Ni2 O1 Ni1 152.9(9) . . . . ?
O5 Ni1 O1 N1 153.9(2) . . . . ?
O3 Ni1 O1 N1 9.2(11) . . . . ?
O12 Ni1 O1 N1 -120.4(2) . . . . ?
O7 Ni1 O1 N1 61.2(2) . . . . ?
O10 Ni1 O1 N1 -29.5(2) . . . . ?
O5 Ni1 O1 Ni2 29.99(15) . . . . ?
O3 Ni1 O1 Ni2 -114.7(9) . . . . ?
O12 Ni1 O1 Ni2 115.63(14) . . . . ?
O7 Ni1 O1 Ni2 -62.67(14) . . . . ?
O10 Ni1 O1 Ni2 -153.42(14) . . . . ?
Ni2 O1 N1 C1 -9.2(4) . . . . ?
Ni1 O1 N1 C1 -138.9(3) . . . . ?
O1 N1 C1 O2 -0.3(6) . . . . ?
O1 N1 C1 C2 178.2(3) . . . . ?
N1 C1 O2 Ni2 9.8(5) . . . . ?
C2 C1 O2 Ni2 -168.6(3) . . . . ?
O1 Ni2 O2 C1 -11.3(3) . . . . ?
O6 Ni2 O2 C1 60.0(16) . . . . ?
O8 Ni2 O2 C1 79.0(3) . . . . ?
N4 Ni2 O2 C1 -103.8(3) . . . . ?
N3 Ni2 O2 C1 170.9(3) . . . . ?
O2 C1 C2 C3 31.3(6) . . . . ?
N1 C1 C2 C3 -147.2(5) . . . . ?
O2 C1 C2 C7 -149.5(5) . . . . ?
N1 C1 C2 C7 32.0(6) . . . . ?
C7 C2 C3 C4 -0.9(8) . . . . ?
C1 C2 C3 C4 178.3(5) . . . . ?
C2 C3 C4 C5 1.1(9) . . . . ?
C3 C4 C5 C6 -0.7(10) . . . . ?
C4 C5 C6 C7 0.2(10) . . . . ?
C3 C2 C7 C6 0.3(8) . . . . ?
C1 C2 C7 C6 -178.8(5) . . . . ?
C5 C6 C7 C2 0.0(9) . . . . ?
O4 Ni3 O3 N2 8.3(2) . . . . ?
O11 Ni3 O3 N2 -169.1(2) . . . . ?
O9 Ni3 O3 N2 -80.0(2) . . . . ?
N6 Ni3 O3 N2 101.5(2) . . . . ?
N5 Ni3 O3 N2 12.5(13) . . . . ?
O4 Ni3 O3 Ni1 134.15(15) . . . . ?
O11 Ni3 O3 Ni1 -43.20(16) . . . . ?
O9 Ni3 O3 Ni1 45.86(15) . . . . ?
N6 Ni3 O3 Ni1 -132.60(15) . . . . ?
N5 Ni3 O3 Ni1 138.4(12) . . . . ?
O5 Ni1 O3 N2 -120.3(2) . . . . ?
O12 Ni1 O3 N2 153.9(2) . . . . ?
O1 Ni1 O3 N2 24.7(11) . . . . ?
O7 Ni1 O3 N2 -27.3(2) . . . . ?
O10 Ni1 O3 N2 63.3(2) . . . . ?
O5 Ni1 O3 Ni3 116.48(14) . . . . ?
O12 Ni1 O3 Ni3 30.71(15) . . . . ?
O1 Ni1 O3 Ni3 -98.5(10) . . . . ?
O7 Ni1 O3 Ni3 -150.51(14) . . . . ?
O10 Ni1 O3 Ni3 -59.86(14) . . . . ?
Ni3 O3 N2 C8 -7.2(4) . . . . ?
Ni1 O3 N2 C8 -136.4(3) . . . . ?
O3 N2 C8 O4 -0.4(5) . . . . ?
O3 N2 C8 C9 179.8(3) . . . . ?
N2 C8 O4 Ni3 8.1(4) . . . . ?
C9 C8 O4 Ni3 -172.2(3) . . . . ?
O3 Ni3 O4 C8 -9.0(3) . . . . ?
O11 Ni3 O4 C8 21.7(16) . . . . ?
O9 Ni3 O4 C8 82.7(3) . . . . ?
N6 Ni3 O4 C8 -102.7(3) . . . . ?
N5 Ni3 O4 C8 171.4(3) . . . . ?
O4 C8 C9 C10 -157.4(4) . . . . ?
N2 C8 C9 C10 22.3(6) . . . . ?
O4 C8 C9 C14 23.0(5) . . . . ?
N2 C8 C9 C14 -157.3(4) . . . . ?
C14 C9 C10 C11 0.8(6) . . . . ?
C8 C9 C10 C11 -178.8(4) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C13 0.2(8) . . . . ?
C11 C12 C13 C14 -0.4(8) . . . . ?
C12 C13 C14 C9 0.8(7) . . . . ?
C10 C9 C14 C13 -1.0(6) . . . . ?
C8 C9 C14 C13 178.6(4) . . . . ?
O1 Ni2 N3 C17B 101(2) . . . . ?
O6 Ni2 N3 C17B -68.1(18) . . . . ?
O2 Ni2 N3 C17B 116.2(18) . . . . ?
O8 Ni2 N3 C17B -158.0(18) . . . . ?
N4 Ni2 N3 C17B 22.0(18) . . . . ?
O1 Ni2 N3 C16 -160.0(8) . . . . ?
O6 Ni2 N3 C16 31.2(4) . . . . ?
O2 Ni2 N3 C16 -144.5(4) . . . . ?
O8 Ni2 N3 C16 -58.7(4) . . . . ?
N4 Ni2 N3 C16 121.3(4) . . . . ?
O1 Ni2 N3 C15 -40.0(11) . . . . ?
O6 Ni2 N3 C15 151.1(4) . . . . ?
O2 Ni2 N3 C15 -24.5(4) . . . . ?
O8 Ni2 N3 C15 61.3(4) . . . . ?
N4 Ni2 N3 C15 -118.7(4) . . . . ?
O1 Ni2 N3 C17A 68.5(14) . . . . ?
O6 Ni2 N3 C17A -100.4(9) . . . . ?
O2 Ni2 N3 C17A 84.0(9) . . . . ?
O8 Ni2 N3 C17A 169.8(9) . . . . ?
N4 Ni2 N3 C17A -10.2(9) . . . . ?
C16 N3 C17A C18A -91(2) . . . . ?
C15 N3 C17A C18A 151(2) . . . . ?
Ni2 N3 C17A C18A 36(2) . . . . ?
N3 C17A C18A N4 -54(3) . . . . ?
C16 N3 C17B C18B -172(2) . . . . ?
C15 N3 C17B C18B 74(2) . . . . ?
C17A N3 C17B C18B 38(2) . . . . ?
Ni2 N3 C17B C18B -57(3) . . . . ?
N3 C17B C18B N4 78(4) . . . . ?
C17A C18A N4 C19 156(2) . . . . ?
C17A C18A N4 C20 -89.2(19) . . . . ?
C17A C18A N4 C18B -45(2) . . . . ?
C17A C18A N4 Ni2 40(2) . . . . ?
C17B C18B N4 C18A 50(3) . . . . ?
C17B C18B N4 C19 79(2) . . . . ?
C17B C18B N4 C20 -166(2) . . . . ?
C17B C18B N4 Ni2 -53(3) . . . . ?
O1 Ni2 N4 C18A 172.4(12) . . . . ?
O6 Ni2 N4 C18A 74.9(12) . . . . ?
O2 Ni2 N4 C18A -106.3(12) . . . . ?
O8 Ni2 N4 C18A -16(3) . . . . ?
N3 Ni2 N4 C18A -15.3(12) . . . . ?
O1 Ni2 N4 C19 65.3(4) . . . . ?
O6 Ni2 N4 C19 -32.2(4) . . . . ?
O2 Ni2 N4 C19 146.5(4) . . . . ?
O8 Ni2 N4 C19 -123(3) . . . . ?
N3 Ni2 N4 C19 -122.4(4) . . . . ?
O1 Ni2 N4 C20 -53.4(4) . . . . ?
O6 Ni2 N4 C20 -150.9(4) . . . . ?
O2 Ni2 N4 C20 27.8(4) . . . . ?
O8 Ni2 N4 C20 119(3) . . . . ?
N3 Ni2 N4 C20 118.9(4) . . . . ?
O1 Ni2 N4 C18B -152.4(15) . . . . ?
O6 Ni2 N4 C18B 110.1(15) . . . . ?
O2 Ni2 N4 C18B -71.2(15) . . . . ?
O8 Ni2 N4 C18B 20(3) . . . . ?
N3 Ni2 N4 C18B 19.9(15) . . . . ?
O4 Ni3 N5 C23 89.9(4) . . . . ?
O3 Ni3 N5 C23 85.7(13) . . . . ?
O11 Ni3 N5 C23 -92.7(4) . . . . ?
O9 Ni3 N5 C23 178.4(4) . . . . ?
N6 Ni3 N5 C23 -3.7(4) . . . . ?
O4 Ni3 N5 C21 -150.3(4) . . . . ?
O3 Ni3 N5 C21 -154.6(11) . . . . ?
O11 Ni3 N5 C21 27.1(4) . . . . ?
O9 Ni3 N5 C21 -61.9(4) . . . . ?
N6 Ni3 N5 C21 116.0(4) . . . . ?
O4 Ni3 N5 C22 -28.3(4) . . . . ?
O3 Ni3 N5 C22 -32.5(15) . . . . ?
O11 Ni3 N5 C22 149.1(4) . . . . ?
O9 Ni3 N5 C22 60.2(4) . . . . ?
N6 Ni3 N5 C22 -121.9(4) . . . . ?
C21 N5 C23 C24 -90.5(7) . . . . ?
C22 N5 C23 C24 149.8(6) . . . . ?
Ni3 N5 C23 C24 30.5(6) . . . . ?
N5 C23 C24 N6 -54.9(8) . . . . ?
C23 C24 N6 C25 -80.1(7) . . . . ?
C23 C24 N6 C26 162.1(6) . . . . ?
C23 C24 N6 Ni3 45.2(6) . . . . ?
O4 Ni3 N6 C25 12.0(4) . . . . ?
O3 Ni3 N6 C25 -69.0(4) . . . . ?
O11 Ni3 N6 C25 -163.7(4) . . . . ?
O9 Ni3 N6 C25 126.0(13) . . . . ?
N5 Ni3 N6 C25 104.9(4) . . . . ?
O4 Ni3 N6 C24 -114.6(4) . . . . ?
O3 Ni3 N6 C24 164.3(4) . . . . ?
O11 Ni3 N6 C24 69.6(4) . . . . ?
O9 Ni3 N6 C24 -0.7(16) . . . . ?
N5 Ni3 N6 C24 -21.7(4) . . . . ?
O4 Ni3 N6 C26 133.4(4) . . . . ?
O3 Ni3 N6 C26 52.4(4) . . . . ?
O11 Ni3 N6 C26 -42.3(4) . . . . ?
O9 Ni3 N6 C26 -112.6(13) . . . . ?
N5 Ni3 N6 C26 -133.6(4) . . . . ?
O3 Ni1 O5 C27 172.8(4) . . . . ?
O12 Ni1 O5 C27 -89.2(4) . . . . ?
O1 Ni1 O5 C27 -3.8(4) . . . . ?
O7 Ni1 O5 C27 84.6(4) . . . . ?
O10 Ni1 O5 C27 -146.9(11) . . . . ?
O1 Ni2 O6 C27 30.8(4) . . . . ?
O2 Ni2 O6 C27 -39.8(16) . . . . ?
O8 Ni2 O6 C27 -58.7(4) . . . . ?
N4 Ni2 O6 C27 124.1(4) . . . . ?
N3 Ni2 O6 C27 -150.7(4) . . . . ?
Ni1 O5 C27 O6 -9.6(7) . . . . ?
Ni1 O5 C27 C28 169.3(4) . . . . ?
Ni2 O6 C27 O5 -7.5(7) . . . . ?
Ni2 O6 C27 C28 173.6(3) . . . . ?
O5 C27 C28 F2A -5(2) . . . . ?
O6 C27 C28 F2A 174(2) . . . . ?
O5 C27 C28 F1A -133(4) . . . . ?
O6 C27 C28 F1A 46(4) . . . . ?
O5 C27 C28 F2 163(2) . . . . ?
O6 C27 C28 F2 -18(3) . . . . ?
O5 C27 C28 F1 28.5(18) . . . . ?
O6 C27 C28 F1 -152.4(18) . . . . ?
O5 C27 C28 F3 -86.2(15) . . . . ?
O6 C27 C28 F3 92.9(15) . . . . ?
O5 C27 C28 F3A 110.5(18) . . . . ?
O6 C27 C28 F3A -70.4(19) . . . . ?
O5 Ni1 O7 C29 -63.3(3) . . . . ?
O3 Ni1 O7 C29 -149.9(3) . . . . ?
O12 Ni1 O7 C29 19.0(12) . . . . ?
O1 Ni1 O7 C29 34.7(3) . . . . ?
O10 Ni1 O7 C29 121.1(3) . . . . ?
O1 Ni2 O8 C29 -2.3(3) . . . . ?
O6 Ni2 O8 C29 95.2(3) . . . . ?
O2 Ni2 O8 C29 -83.3(3) . . . . ?
N4 Ni2 O8 C29 -174(3) . . . . ?
N3 Ni2 O8 C29 -174.6(3) . . . . ?
Ni2 O8 C29 O7 -31.4(6) . . . . ?
Ni2 O8 C29 C30 146.3(3) . . . . ?
Ni1 O7 C29 O8 9.7(6) . . . . ?
Ni1 O7 C29 C30 -168.1(3) . . . . ?
O8 C29 C30 F5A -140(2) . . . . ?
O7 C29 C30 F5A 38(2) . . . . ?
O8 C29 C30 F5 40(2) . . . . ?
O7 C29 C30 F5 -142(2) . . . . ?
O8 C29 C30 F6A 92.5(16) . . . . ?
O7 C29 C30 F6A -89.3(16) . . . . ?
O8 C29 C30 F6 -86.7(15) . . . . ?
O7 C29 C30 F6 91.5(15) . . . . ?
O8 C29 C30 F4 163.1(13) . . . . ?
O7 C29 C30 F4 -18.8(14) . . . . ?
O8 C29 C30 F4A -16.1(14) . . . . ?
O7 C29 C30 F4A 162.1(13) . . . . ?
O4 Ni3 O9 C31 -91.0(4) . . . . ?
O3 Ni3 O9 C31 -10.2(4) . . . . ?
O11 Ni3 O9 C31 84.5(4) . . . . ?
N6 Ni3 O9 C31 154.9(12) . . . . ?
N5 Ni3 O9 C31 175.8(4) . . . . ?
O5 Ni1 O10 C31 11.8(14) . . . . ?
O3 Ni1 O10 C31 51.9(3) . . . . ?
O12 Ni1 O10 C31 -45.8(3) . . . . ?
O1 Ni1 O10 C31 -131.7(3) . . . . ?
O7 Ni1 O10 C31 140.3(3) . . . . ?
Ni3 O9 C31 O10 0.5(7) . . . . ?
Ni3 O9 C31 C32 -178.8(3) . . . . ?
Ni1 O10 C31 O9 -27.2(6) . . . . ?
Ni1 O10 C31 C32 152.2(3) . . . . ?
O9 C31 C32 F8 69.4(6) . . . . ?
O10 C31 C32 F8 -110.0(5) . . . . ?
O9 C31 C32 F7 -50.9(6) . . . . ?
O10 C31 C32 F7 129.6(5) . . . . ?
O9 C31 C32 F9 -173.7(5) . . . . ?
O10 C31 C32 F9 6.8(7) . . . . ?
O4 Ni3 O11 C33 9.0(17) . . . . ?
O3 Ni3 O11 C33 39.4(4) . . . . ?
O9 Ni3 O11 C33 -52.1(4) . . . . ?
N6 Ni3 O11 C33 133.6(4) . . . . ?
N5 Ni3 O11 C33 -140.8(4) . . . . ?
O5 Ni1 O12 C33 -83.8(4) . . . . ?
O3 Ni1 O12 C33 2.3(4) . . . . ?
O1 Ni1 O12 C33 177.7(4) . . . . ?
O7 Ni1 O12 C33 -166.5(9) . . . . ?
O10 Ni1 O12 C33 91.4(4) . . . . ?
Ni1 O12 C33 O11 -14.4(8) . . . . ?
Ni1 O12 C33 C34 165.1(4) . . . . ?
Ni3 O11 C33 O12 -12.2(8) . . . . ?
Ni3 O11 C33 C34 168.3(4) . . . . ?
O12 C33 C34 F11A 36(3) . . . . ?
O11 C33 C34 F11A -145(3) . . . . ?
O12 C33 C34 F11 -135(2) . . . . ?
O11 C33 C34 F11 45(2) . . . . ?
O12 C33 C34 F10A 178.2(19) . . . . ?
O11 C33 C34 F10A -2(2) . . . . ?
O12 C33 C34 F10 -1.4(13) . . . . ?
O11 C33 C34 F10 178.1(11) . . . . ?
O12 C33 C34 F12 106.2(11) . . . . ?
O11 C33 C34 F12 -74.2(11) . . . . ?
O12 C33 C34 F12A -72.9(15) . . . . ?
O11 C33 C34 F12A 106.7(15) . . . . ?
