#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/84/4338420.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_4338420
loop_
_publ_author_name
'Miyake, Ryosuke'
'Shionoya, Mitsuhiko'
_publ_section_title
;
 Concerted ligand exchange and the roles of counter anions in the
 reversible structural switching of crystalline Peptide
 metallo-macrocycles.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5717
_journal_page_last               5723
_journal_paper_doi               10.1021/ic500478p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C48 H132.1 B8 F32 N28 Ni4 O24.05'
_chemical_formula_weight         2416.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7021(6)
_cell_length_b                   15.7021(6)
_cell_length_c                   19.7468(8)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    93
_cell_measurement_theta_max      35.56
_cell_measurement_theta_min      2.59
_cell_volume                     4868.7(3)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29091
_diffrn_reflns_theta_full        35.68
_diffrn_reflns_theta_max         35.68
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.8766
_exptl_absorpt_correction_T_min  0.7800
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2497
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         11191
_refine_ls_number_restraints     269
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0428
_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)+(0.0822P)²+1.3548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                9907
_reflns_number_total             11191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500478p_si_002.cif
_cod_data_source_block           i-4_93K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338420--4338426.cif.
;
_cod_original_sg_symbol_H-M      'I-4   '
_cod_original_formula_sum        'C48 H132.10 B8 F32 N28 Ni4 O24.05'
_cod_database_code               4338420
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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 0.7223(4) 1.0801(2) 0.8035(4) 0.109(3) Uani 1 1 d . . .
H1A H 0.7461 1.1376 0.8072 0.163 Uiso 1 1 calc R . .
H1B H 0.6697 1.0766 0.8300 0.163 Uiso 1 1 calc R . .
H1C H 0.7099 1.0676 0.7559 0.163 Uiso 1 1 calc R . .
C2 C 0.7849(3) 1.01732(15) 0.8298(2) 0.0656(13) Uani 1 1 d . . .
C3 C 0.8141(3) 0.90283(17) 0.91317(19) 0.0662(13) Uani 1 1 d . . .
H3A H 0.8126 0.9115 0.9628 0.079 Uiso 1 1 calc R . .
H3B H 0.8735 0.9121 0.8981 0.079 Uiso 1 1 calc R . .
C4 C 0.7895(2) 0.80956(14) 0.89802(14) 0.0402(6) Uani 1 1 d . . .
C5 C 0.8524(2) 0.75316(17) 0.93776(15) 0.0445(6) Uani 1 1 d . . .
H5A H 0.9108 0.7754 0.9312 0.053 Uiso 1 1 calc R . .
H5B H 0.8389 0.7570 0.9866 0.053 Uiso 1 1 calc R . .
C6 C 0.6962(2) 0.79522(13) 0.92189(15) 0.0459(7) Uani 1 1 d . . .
H6A H 0.6862 0.8289 0.9635 0.055 Uiso 1 1 calc R . .
H6B H 0.6569 0.8167 0.8866 0.055 Uiso 1 1 calc R . .
C7 C 0.79489(16) 0.78638(12) 0.82284(12) 0.0322(4) Uani 1 1 d . . .
C8 C 0.84707(13) 0.82199(13) 0.70852(11) 0.0280(4) Uani 1 1 d . . .
H8A H 0.8267 0.8738 0.6851 0.034 Uiso 1 1 calc R . .
H8B H 0.8091 0.7744 0.6955 0.034 Uiso 1 1 calc R . .
C9 C 0.93777(11) 0.80191(11) 0.68428(9) 0.0218(3) Uani 1 1 d . . .
C10 C 0.99870(15) 0.87077(13) 0.71301(11) 0.0299(4) Uani 1 1 d . . .
H10A H 0.9700 0.9268 0.7104 0.036 Uiso 1 1 calc R . .
H10B H 1.0093 0.8584 0.7614 0.036 Uiso 1 1 calc R . .
C11 C 0.93325(11) 0.80683(13) 0.60647(10) 0.0243(3) Uani 1 1 d . . .
H11A H 0.8827 0.7746 0.5910 0.029 Uiso 1 1 calc R . .
H11B H 0.9250 0.8671 0.5931 0.029 Uiso 1 1 calc R . .
C12 C 0.96998(10) 0.71464(11) 0.70623(8) 0.0199(3) Uani 1 1 d . . .
N1 N 0.7611(3) 0.96573(13) 0.8820(2) 0.0757(13) Uani 1 1 d . . .
H1 H 0.7090 0.9716 0.8977 0.091 Uiso 1 1 calc R . .
N2 N 0.85025(13) 0.66223(13) 0.91696(11) 0.0328(4) Uani 1 1 d . . .
H2A H 0.8595 0.6292 0.9547 0.039 Uiso 1 1 calc R . .
H2B H 0.8947 0.6526 0.8876 0.039 Uiso 1 1 calc R . .
N3 N 0.67587(13) 0.70477(11) 0.93586(10) 0.0297(3) Uani 1 1 d . . .
H3C H 0.6179 0.6972 0.9328 0.036 Uiso 1 1 calc R . .
H3D H 0.6919 0.6920 0.9795 0.036 Uiso 1 1 calc R . .
N4 N 0.84078(13) 0.83528(11) 0.78178(11) 0.0322(4) Uani 1 1 d . . .
H4 H 0.8690 0.8782 0.7996 0.039 Uiso 1 1 calc R . .
N5 N 1.08133(11) 0.87651(10) 0.67772(9) 0.0247(3) Uani 1 1 d . . .
H5C H 1.1223 0.8923 0.7086 0.030 Uiso 1 1 calc R . .
H5D H 1.0780 0.9189 0.6457 0.030 Uiso 1 1 calc R . .
N6 N 1.00929(10) 0.77332(10) 0.57118(8) 0.0215(2) Uani 1 1 d . . .
H6C H 1.0205 0.8079 0.5346 0.026 Uiso 1 1 calc R . .
H6D H 0.9965 0.7200 0.5546 0.026 Uiso 1 1 calc R . .
N7 N 0.91863(10) 0.65969(10) 0.73598(9) 0.0253(3) Uani 1 1 d . . .
H7A H 0.9380 0.6095 0.7485 0.030 Uiso 1 1 calc R . .
H7B H 0.8650 0.6732 0.7433 0.030 Uiso 1 1 calc R . .
Ni1 Ni 0.735840(14) 0.620518(13) 0.869829(12) 0.02080(6) Uani 1 1 d . . .
O1 O 0.85702(17) 1.01173(12) 0.80461(13) 0.0495(6) Uani 1 1 d . . .
O2 O 0.75903(10) 0.72003(9) 0.80171(8) 0.0280(3) Uani 1 1 d . . .
O3 O 1.04659(8) 0.69560(9) 0.69566(8) 0.0247(3) Uani 1 1 d . . .
B1 B 1.0000 0.0000 0.5000 0.0262(7) Uani 1 4 d S . .
B2 B 0.28628(18) 0.0545(3) 0.59345(16) 0.0416(6) Uani 1 1 d . . .
F1 F 0.94375(15) 0.04824(16) 0.53582(14) 0.0760(9) Uani 1 1 d . . .
F2 F 0.31770(15) 0.05607(14) 0.65797(11) 0.0541(5) Uani 1 1 d . . .
F3 F 0.27408(16) 0.1349(2) 0.56876(15) 0.0729(8) Uani 1 1 d . . .
F4 F 0.34326(15) 0.0126(3) 0.55051(15) 0.0909(11) Uani 1 1 d . . .
F5 F 0.20943(12) 0.01231(17) 0.59358(15) 0.0701(8) Uani 1 1 d . . .
O4SA O 0.0000 0.5000 0.7500 0.0341(11) Uani 0.720(12) 4 d PU A 1
B3A B 0.0000 0.5000 0.6118(8) 0.031(3) Uani 0.218(5) 2 d SPDU . 1
F7A F -0.0039(5) 0.5719(4) 0.5708(4) 0.0398(19) Uani 0.218(5) 1 d PDU . 1
F6A F -0.0728(7) 0.4965(5) 0.6507(4) 0.049(2) Uani 0.218(5) 1 d PDU . 1
B3C B -0.2039(7) 0.6027(7) 0.6027(6) 0.052(2) Uani 0.288(5) 1 d PDU B 1
F6C F -0.1197(6) 0.6209(6) 0.5697(4) 0.070(3) Uani 0.288(5) 1 d PDU B 1
F7C F -0.2543(7) 0.5661(8) 0.5554(5) 0.085(3) Uani 0.288(5) 1 d PDU B 1
F8C F -0.2441(7) 0.6641(6) 0.6354(8) 0.098(3) Uani 0.288(5) 1 d PDU B 1
O3SA O -0.1053(4) 0.5038(3) 0.4493(3) 0.123(3) Uani 0.923(13) 1 d PU C 1
O5SA O 0.0180(11) 0.5174(12) 0.6191(7) 0.083(6) Uani 0.270(12) 1 d P . 1
O4SB O 0.0000 0.5000 0.6857(4) 0.029(2) Uani 0.280(12) 2 d PU A 2
F6B F -0.0825(5) 0.6075(5) 0.5795(5) 0.075(2) Uani 0.353(5) 1 d PDU D 2
F9B F -0.1889(4) 0.5292(3) 0.6382(3) 0.0975(16) Uani 0.641(3) 1 d PDU D 2
B3B B -0.1689(7) 0.5789(7) 0.5792(5) 0.067(3) Uani 0.353(5) 1 d PDU D 2
F8B F -0.2274(6) 0.6469(5) 0.5804(5) 0.084(2) Uani 0.353(5) 1 d PDU D 2
F7B F -0.1715(7) 0.5279(5) 0.5208(4) 0.089(3) Uani 0.353(5) 1 d PDU D 2
O3SB O 0.0000 0.5000 0.3265(17) 0.206(12) Uani 0.5 2 d PU E 2
O1S O -0.3892(3) 0.5408(3) 0.6054(2) 0.0975(13) Uani 1 1 d . . .
O2S O 0.5000 0.5000 0.5000 0.105(3) Uani 1 4 d S . .
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'
B B 0.0013 0.0007 '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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 N1 120.7(4) . .
O1 C2 C1 120.7(3) . .
N1 C2 C1 118.6(3) . .
N1 C3 C4 115.2(4) . .
N1 C3 H3A 108.5 . .
C4 C3 H3A 108.5 . .
N1 C3 H3B 108.5 . .
C4 C3 H3B 108.5 . .
H3A C3 H3B 107.5 . .
C7 C4 C5 108.8(2) . .
C7 C4 C3 113.6(2) . .
C5 C4 C3 106.6(3) . .
C7 C4 C6 108.1(3) . .
C5 C4 C6 111.5(2) . .
C3 C4 C6 108.3(2) . .
N2 C5 C4 113.4(2) . .
N2 C5 H5A 108.9 . .
C4 C5 H5A 108.9 . .
N2 C5 H5B 108.9 . .
C4 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
N3 C6 C4 113.43(19) . .
N3 C6 H6A 108.9 . .
C4 C6 H6A 108.9 . .
N3 C6 H6B 108.9 . .
C4 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
O2 C7 N4 121.3(2) . .
O2 C7 C4 119.66(18) . .
N4 C7 C4 119.0(2) . .
N4 C8 C9 113.55(18) . .
N4 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
N4 C8 H8B 108.9 . .
C9 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C12 C9 C8 113.82(14) . .
C12 C9 C11 110.13(15) . .
C8 C9 C11 104.95(15) . .
C12 C9 C10 108.55(16) . .
C8 C9 C10 108.36(16) . .
C11 C9 C10 111.00(15) . .
N5 C10 C9 114.35(16) . .
N5 C10 H10A 108.7 . .
C9 C10 H10A 108.7 . .
N5 C10 H10B 108.7 . .
C9 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
N6 C11 C9 114.52(14) . .
N6 C11 H11A 108.6 . .
C9 C11 H11A 108.6 . .
N6 C11 H11B 108.6 . .
C9 C11 H11B 108.6 . .
H11A C11 H11B 107.6 . .
O3 C12 N7 120.23(16) . .
O3 C12 C9 118.97(14) . .
N7 C12 C9 120.80(15) . .
C2 N1 C3 125.2(3) . .
C2 N1 H1 117.4 . .
C3 N1 H1 117.4 . .
C5 N2 Ni1 115.85(19) . .
C5 N2 H2A 108.3 . .
Ni1 N2 H2A 108.3 . .
C5 N2 H2B 108.3 . .
Ni1 N2 H2B 108.3 . .
H2A N2 H2B 107.4 . .
C6 N3 Ni1 113.28(12) . .
C6 N3 H3C 108.9 . .
Ni1 N3 H3C 108.9 . .
C6 N3 H3D 108.9 . .
Ni1 N3 H3D 108.9 . .
H3C N3 H3D 107.7 . .
C7 N4 C8 123.8(2) . .
C7 N4 H4 118.1 . .
C8 N4 H4 118.1 . .
C10 N5 Ni1 114.79(12) . 7_566
C10 N5 H5C 108.6 . .
Ni1 N5 H5C 108.6 7_566 .
C10 N5 H5D 108.6 . .
Ni1 N5 H5D 108.6 7_566 .
H5C N5 H5D 107.5 . .
C11 N6 Ni1 115.69(12) . 7_566
C11 N6 H6C 108.4 . .
Ni1 N6 H6C 108.4 7_566 .
C11 N6 H6D 108.4 . .
Ni1 N6 H6D 108.4 7_566 .
H6C N6 H6D 107.4 . .
C12 N7 H7A 120.0 . .
C12 N7 H7B 120.0 . .
H7A N7 H7B 120.0 . .
O3 Ni1 N3 174.23(7) 8_646 .
O3 Ni1 N5 89.61(6) 8_646 8_646
N3 Ni1 N5 94.97(8) . 8_646
O3 Ni1 O2 85.74(6) 8_646 .
N3 Ni1 O2 90.39(6) . .
N5 Ni1 O2 94.47(7) 8_646 .
O3 Ni1 N6 85.11(6) 8_646 8_646
N3 Ni1 N6 98.61(7) . 8_646
N5 Ni1 N6 86.95(7) 8_646 8_646
O2 Ni1 N6 170.74(6) . 8_646
O3 Ni1 N2 90.39(7) 8_646 .
N3 Ni1 N2 84.97(8) . .
N5 Ni1 N2 178.98(8) 8_646 .
O2 Ni1 N2 84.51(8) . .
N6 Ni1 N2 94.07(7) 8_646 .
C7 O2 Ni1 118.94(15) . .
C12 O3 Ni1 121.55(11) . 7_566
F1 B1 F1 105.66(14) . 4_646
F1 B1 F1 117.4(3) . 2_755
F1 B1 F1 105.66(14) 4_646 2_755
F1 B1 F1 105.65(14) . 3_666
F1 B1 F1 117.4(3) 4_646 3_666
F1 B1 F1 105.66(14) 2_755 3_666
F2 B2 F3 111.5(3) . .
F2 B2 F5 108.9(3) . .
F3 B2 F5 108.8(3) . .
F2 B2 F4 110.1(3) . .
F3 B2 F4 108.0(3) . .
F5 B2 F4 109.7(3) . .
O5SA B3A F6A 39(3) 2_565 .
O5SA B3A F6A 113(3) 2_565 2_565
F6A B3A F6A 112.3(14) . 2_565
O5SA B3A F7A 134(3) 2_565 .
F6A B3A F7A 108.7(5) . .
F6A B3A F7A 109.2(4) 2_565 .
O5SA B3A F7A 72(3) 2_565 2_565
F6A B3A F7A 109.2(4) . 2_565
F6A B3A F7A 108.7(5) 2_565 2_565
F7A B3A F7A 108.7(12) . 2_565
O5SA F7A B3A 17.5(6) . .
O5SA F7A O5SA 26.3(10) . 2_565
B3A F7A O5SA 10.1(6) . 2_565
O5SA F6A B3A 14.1(9) 2_565 .
O5SA F6A O5SA 26.6(13) 2_565 .
B3A F6A O5SA 14.0(7) . .
F8C B3C F7C 111.6(10) . .
F8C B3C F6C 119.6(10) . .
F7C B3C F6C 107.2(8) . .
O5SA O5SA F6A 115(3) 2_565 2_565
O5SA O5SA F7A 105(2) 2_565 .
F6A O5SA F7A 138.5(12) 2_565 .
O5SA O5SA F6A 38(2) 2_565 .
F6A O5SA F6A 116.3(13) 2_565 .
F7A O5SA F6A 100.5(14) . .
O5SA O5SA F7A 48(2) 2_565 2_565
F6A O5SA F7A 104.9(16) 2_565 2_565
F7A O5SA F7A 95.4(9) . 2_565
F6A O5SA F7A 86.2(7) . 2_565
F7B B3B F8B 115.2(8) . .
F7B B3B F6B 102.1(8) . .
F8B B3B F6B 112.3(9) . .
F7B B3B F9B 110.6(8) . .
F8B B3B F9B 104.8(8) . .
F6B B3B F9B 112.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.486(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 O1 1.240(4) .
C2 N1 1.363(4) .
C3 N1 1.431(6) .
C3 C4 1.544(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C7 1.531(4) .
C4 C5 1.541(5) .
C4 C6 1.556(4) .
C5 N2 1.486(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N3 1.482(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 O2 1.256(3) .
C7 N4 1.329(3) .
C8 N4 1.465(3) .
C8 C9 1.535(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C12 1.524(2) .
C9 C11 1.540(3) .
C9 C10 1.551(3) .
C10 N5 1.476(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N6 1.479(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O3 1.257(2) .
C12 N7 1.319(2) .
N1 H1 0.8800 .
N2 Ni1 2.127(2) .
N2 H2A 0.9200 .
N2 H2B 0.9200 .
N3 Ni1 2.0825(17) .
N3 H3C 0.9200 .
N3 H3D 0.9200 .
N4 H4 0.8800 .
N5 Ni1 2.0911(18) 7_566
N5 H5C 0.9200 .
N5 H5D 0.9200 .
N6 Ni1 2.1044(16) 7_566
N6 H6C 0.9200 .
N6 H6D 0.9200 .
N7 H7A 0.8800 .
N7 H7B 0.8800 .
Ni1 O3 2.0442(13) 8_646
Ni1 N5 2.0910(18) 8_646
Ni1 O2 2.0936(15) .
Ni1 N6 2.1043(16) 8_646
O3 Ni1 2.0441(13) 7_566
B1 F1 1.3617(19) .
B1 F1 1.3617(19) 4_646
B1 F1 1.3617(19) 2_755
B1 F1 1.3617(19) 3_666
B2 F2 1.367(3) .
B2 F3 1.368(5) .
B2 F5 1.376(3) .
B2 F4 1.397(4) .
B3A O5SA 0.419(13) 2_565
B3A F6A 1.377(9) .
B3A F6A 1.377(9) 2_565
B3A F7A 1.392(9) .
B3A F7A 1.392(9) 2_565
F7A O5SA 1.33(2) .
F7A O5SA 1.711(16) 2_565
F6A O5SA 1.08(2) 2_565
F6A O5SA 1.590(18) .
B3C F8C 1.320(12) .
B3C F7C 1.352(11) .
B3C F6C 1.502(12) .
O5SA O5SA 0.79(2) 2_565
O5SA F6A 1.08(2) 2_565
O5SA F7A 1.711(16) 2_565
F6B B3B 1.429(10) .
F9B B3B 1.436(10) .
B3B F7B 1.405(10) .
B3B F8B 1.409(10) .
