#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:13:47 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178890 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/19/4111909.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_4111909
loop_
_publ_author_name
'Cristian Saul Campos-Fernández'
'Brandi L. Schottel'
'Helen T. Chifotides'
'Jitendra K. Bera'
'John Bacsa'
'John M. Koomen'
'David H. Russell'
'Kim R. Dunbar'
_publ_contact_author_address
; 
Department of Chemistry
Texas A&M University
PO Box 30012 
College Station 
Texas 77842-3012 
USA
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_fax         (979)8457177
_publ_contact_author_name        'Kim Dunbar'
_publ_contact_author_phone       (979)8621485
_publ_section_title
;
 Anion Template Effect on the Self-Assembly and Interconversion of
 Metallacyclophanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12909
_journal_page_last               12923
_journal_paper_doi               10.1021/ja052108q
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C84 H76 F60 N42 Ni5 Sb10'
_chemical_formula_weight         4324.92
_chemical_name_common            '[{Ni5(bptz)5(CH3CN)10}][SbF6]10ψ2CH3CN'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.933(4)
_cell_length_b                   28.314(6)
_cell_length_c                   29.459(6)
_cell_measurement_temperature    110(2)
_cell_volume                     14460(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36480
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  0.8810
_exptl_absorpt_correction_T_min  0.6244
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.343
_refine_diff_density_min         -2.908
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       0.00017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         12303
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.1085
_refine_ls_shift/su_max          1.931
_refine_ls_shift/su_mean         0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3159
_refine_ls_wR_factor_ref         0.3433
_reflns_number_gt                7992
_reflns_number_total             12303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja052108qsi20050419_040313.cif
_cod_data_source_block           4
_cod_original_cell_volume        14460(5)
_cod_database_code               4111909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb4 Sb 0.78294(7) 0.05611(4) 0.18254(5) 0.0464(4) Uani 0.5312(3) 1 d PD A -1
F24 F 0.8052(10) 0.0728(7) 0.1285(6) 0.136(7) Uani 0.5312(3) 1 d PD A -1
F23A F 0.7645(7) 0.0084(5) 0.1510(4) 0.077(4) Uani 0.5312(3) 1 d PD A -2
F22 F 0.6917(5) 0.0870(3) 0.1616(3) 0.044(3) Uani 0.5312(3) 1 d PD A -1
F19 F 0.8212(11) 0.1096(5) 0.2124(6) 0.118(7) Uani 0.5312(3) 1 d PD A -1
F20A F 0.8917(5) 0.0279(3) 0.2118(3) 0.047(3) Uani 0.5312(3) 1 d PD A -2
F21 F 0.7660(6) 0.0372(3) 0.2391(4) 0.045(3) Uani 0.5312(3) 1 d PD A -1
Sb2 Sb 0.03951(9) 0.12999(6) 0.04025(5) 0.0614(5) Uani 0.5201(1) 1 d PD B -1
F7 F 0.0181(7) 0.1887(5) 0.0641(4) 0.101(5) Uani 0.5201(1) 1 d PD B -1
F10 F -0.0321(6) 0.1428(4) -0.0160(3) 0.067(3) Uani 0.5201(1) 1 d PD B -1
F8 F -0.0329(8) 0.0995(8) 0.0638(5) 0.202(9) Uani 0.5201(1) 1 d PD B -1
F9 F 0.1135(6) 0.1186(5) 0.0968(4) 0.098(5) Uani 0.5201(1) 1 d PD B -1
F11 F 0.1160(7) 0.1637(4) 0.0203(4) 0.079(4) Uani 0.5201(1) 1 d PD B -1
F12 F 0.0654(8) 0.0771(4) 0.0138(5) 0.103(6) Uani 0.5201(1) 1 d PD B -1
Sb3 Sb 0.8131(2) 0.37058(15) 0.08223(14) 0.1150(14) Uani 0.3357(5) 1 d PD C -1
F13 F 0.9044(10) 0.3726(9) 0.0750(9) 0.240(4) Uani 0.5036(7) 1 d PD C -1
F14 F 0.8080(13) 0.3028(7) 0.0767(8) 0.240(4) Uani 0.5036(7) 1 d PD C -1
F15 F 0.8291(14) 0.3672(9) 0.1453(6) 0.240(4) Uani 0.5036(7) 1 d PD C -1
F16 F 0.8037(14) 0.4342(7) 0.0825(9) 0.240(4) Uani 0.5036(7) 1 d PD C -1
F17 F 0.7742(14) 0.3720(10) 0.0145(7) 0.240(4) Uani 0.5036(7) 1 d PD C -1
F18 F 0.7064(11) 0.3664(10) 0.0801(9) 0.240(4) Uani 0.5036(7) 1 d PD C -1
F25 F 0.6935(8) -0.0122(4) -0.0091(5) 0.077(5) Uani 0.4094(4) 1 d PD D -1
F28 F 0.614(2) -0.0002(10) -0.0959(10) 2.0(7) Uiso 0.4094(4) 1 d PD D -1
F29 F 0.5404(11) -0.0118(8) -0.0315(9) 0.225(17) Uani 0.4094(4) 1 d PD D -1
F26 F 0.6161(11) -0.0925(5) -0.0070(4) 0.119(8) Uani 0.4094(4) 1 d PD D -1
F27 F 0.6901(10) -0.0788(7) -0.0701(6) 0.122(7) Uani 0.4094(4) 1 d PD D -1
F30 F 0.5569(11) -0.0761(7) -0.0942(6) 0.129(9) Uani 0.4094(4) 1 d PD D -2
Sb1 Sb 0.48700(12) 0.28037(6) 0.24500(10) 0.0427(5) Uani 0.3037(1) 1 d PD E -1
F4 F 0.5472(14) 0.2648(10) 0.2060(7) 0.277(19) Uani 0.3037(1) 1 d PD E -1
F2 F 0.4322(15) 0.3225(8) 0.2025(8) 0.206(14) Uani 0.3037(1) 1 d PD E -1
F6 F 0.4225(12) 0.2316(6) 0.2244(9) 0.124(13) Uani 0.3037(1) 1 d PD E -1
F5 F 0.5425(13) 0.2372(7) 0.2901(9) 0.137(12) Uani 0.3037(1) 1 d PD E -1
F1 F 0.5591(15) 0.3271(7) 0.2715(9) 0.21(2) Uani 0.3037(1) 1 d PD E -1
F3 F 0.4325(15) 0.2993(11) 0.2878(9) 0.21(2) Uiso 0.3037(1) 1 d PD E -1
Ni1 Ni 0.58480(6) 0.21766(4) 0.08528(4) 0.0423(3) Uani 1 1 d . . .
Ni2 Ni 0.55040(6) 0.44514(3) 0.14731(4) 0.0411(3) Uani 1 1 d . . .
Ni3 Ni 0.5000 0.07781(5) 0.2500 0.0440(4) Uani 1 2 d S . .
N1 N 0.5625(3) 0.3731(2) 0.1360(2) 0.0346(16) Uani 1 1 d . . .
N2 N 0.6284(4) 0.3502(2) 0.1503(3) 0.0421(18) Uani 1 1 d . . .
N3 N 0.6944(4) 0.2346(2) 0.1266(3) 0.047(2) Uani 1 1 d . . .
N4 N 0.5660(3) 0.2844(2) 0.1085(2) 0.0352(16) Uani 1 1 d . . .
N5 N 0.4990(4) 0.3082(2) 0.0943(2) 0.0364(16) Uani 1 1 d . . .
N6 N 0.4418(4) 0.4277(2) 0.1080(2) 0.0412(18) Uani 1 1 d . . .
N7 N 0.5602(4) 0.1861(2) 0.1435(2) 0.0365(17) Uani 1 1 d . . .
N8 N 0.6125(4) 0.1733(2) 0.1818(2) 0.0360(16) Uani 1 1 d . . .
N9 N 0.5146(4) 0.1290(2) 0.2025(2) 0.0384(14) Uani 1 1 d U . .
N10 N 0.4612(4) 0.1425(2) 0.1658(2) 0.0388(12) Uani 1 1 d U . .
N11 N 0.4659(4) 0.2060(2) 0.0598(2) 0.0455(19) Uani 1 1 d . . .
N12 N 0.4405(4) 0.4298(2) 0.2097(2) 0.0378(17) Uani 1 1 d . . .
N13 N 0.5137(3) 0.43145(19) 0.2071(2) 0.0344(16) Uani 1 1 d . . .
N14 N 0.6543(4) 0.4443(2) 0.1987(3) 0.0457(19) Uani 1 1 d . . .
N15 N 0.6192(4) 0.0902(3) 0.2735(2) 0.0454(19) Uani 1 1 d . . .
C1 C 0.6271(5) 0.3042(3) 0.1357(3) 0.043(2) Uani 1 1 d . . .
C2 C 0.6967(4) 0.2767(3) 0.1491(3) 0.045(2) Uani 1 1 d . . .
C3 C 0.7607(6) 0.2918(4) 0.1819(4) 0.068(3) Uani 1 1 d . . .
H3A H 0.7619 0.3222 0.1956 0.081 Uiso 1 1 calc R . .
C4 C 0.8276(6) 0.2604(4) 0.1954(6) 0.097(5) Uani 1 1 d . . .
H4A H 0.8721 0.2683 0.2195 0.117 Uiso 1 1 calc R . .
C5 C 0.8214(6) 0.2168(3) 0.1698(5) 0.074(3) Uani 1 1 d . . .
H5B H 0.8637 0.1955 0.1755 0.089 Uiso 1 1 calc R . .
C6 C 0.7543(5) 0.2060(3) 0.1372(4) 0.058(3) Uani 1 1 d . . .
H6A H 0.7507 0.1764 0.1215 0.070 Uiso 1 1 calc R . .
C7 C 0.5028(4) 0.3527(3) 0.1095(3) 0.0351(19) Uani 1 1 d . . .
C8 C 0.4288(5) 0.3816(3) 0.0951(3) 0.044(2) Uani 1 1 d . . .
C9 C 0.3603(5) 0.3640(3) 0.0735(3) 0.053(3) Uani 1 1 d . . .
H9A H 0.3553 0.3314 0.0657 0.064 Uiso 1 1 calc R . .
C10 C 0.2965(6) 0.3930(4) 0.0625(4) 0.071(3) Uani 1 1 d . . .
H10B H 0.2470 0.3811 0.0471 0.086 Uiso 1 1 calc R . .
C11 C 0.3072(5) 0.4395(3) 0.0747(3) 0.055(3) Uani 1 1 d . . .
H11A H 0.2645 0.4606 0.0680 0.066 Uiso 1 1 calc R . .
C12 C 0.3809(6) 0.4561(3) 0.0971(3) 0.058(3) Uani 1 1 d . . .
H12C H 0.3876 0.4887 0.1047 0.069 Uiso 1 1 calc R . .
C13 C 0.5897(4) 0.1455(3) 0.2099(3) 0.038(2) Uani 1 1 d . . .
C14 C 0.4866(4) 0.1705(3) 0.1355(3) 0.0357(15) Uani 1 1 d U . .
C15 C 0.4329(5) 0.1856(3) 0.0914(3) 0.043(2) Uani 1 1 d . . .
C16 C 0.3550(5) 0.1776(3) 0.0818(4) 0.055(3) Uani 1 1 d . . .
H16A H 0.3328 0.1629 0.1042 0.066 Uiso 1 1 calc R . .
C17 C 0.3099(6) 0.1915(3) 0.0389(4) 0.063(3) Uani 1 1 d . . .
H17A H 0.2559 0.1859 0.0308 0.075 Uiso 1 1 calc R . .
C18 C 0.3439(7) 0.2135(4) 0.0079(4) 0.070(3) Uani 1 1 d . . .
H18A H 0.3136 0.2241 -0.0216 0.084 Uiso 1 1 calc R . .
C19 C 0.4235(6) 0.2200(3) 0.0204(3) 0.058(3) Uani 1 1 d . . .
H19A H 0.4470 0.2353 -0.0011 0.069 Uiso 1 1 calc R . .
C20 C 0.5699(4) 0.4306(2) 0.2475(3) 0.0323(19) Uani 1 1 d . . .
C21 C 0.6494(5) 0.4325(3) 0.2420(3) 0.042(2) Uani 1 1 d . . .
C22 C 0.7140(5) 0.4186(3) 0.2770(4) 0.056(3) Uani 1 1 d . . .
H45 H 0.7090 0.4083 0.3068 0.067 Uiso 1 1 calc R . .
C23 C 0.7843(6) 0.4203(4) 0.2674(4) 0.072(3) Uani 1 1 d . . .
H23A H 0.8290 0.4111 0.2909 0.086 Uiso 1 1 calc R . .
C24 C 0.7917(5) 0.4355(4) 0.2234(4) 0.068(3) Uani 1 1 d . . .
H24A H 0.8409 0.4381 0.2170 0.081 Uiso 1 1 calc R . .
C25 C 0.7248(5) 0.4464(3) 0.1896(4) 0.053(3) Uani 1 1 d . . .
H25A H 0.7282 0.4555 0.1592 0.064 Uiso 1 1 calc R . .
C26 C 0.6436(5) 0.1265(3) 0.2528(3) 0.041(2) Uani 1 1 d . . .
C27 C 0.7150(5) 0.1483(4) 0.2703(3) 0.057(3) Uani 1 1 d . . .
H27A H 0.7309 0.1748 0.2553 0.068 Uiso 1 1 calc R . .
C28 C 0.7605(5) 0.1291(4) 0.3104(3) 0.064(3) Uani 1 1 d . . .
H28A H 0.8103 0.1420 0.3236 0.076 Uiso 1 1 calc R . .
C29 C 0.7351(6) 0.0908(4) 0.3323(4) 0.068(3) Uani 1 1 d . . .
H29A H 0.7667 0.0788 0.3609 0.081 Uiso 1 1 calc R . .
C30 C 0.6645(5) 0.0703(4) 0.3128(3) 0.056(3) Uani 1 1 d . . .
H30A H 0.6481 0.0430 0.3263 0.067 Uiso 1 1 calc R . .
N16 N 0.6120(5) 0.1515(2) 0.0674(2) 0.055(2) Uani 1 1 d . . .
C31 C 0.6202(6) 0.1135(3) 0.0586(3) 0.061(3) Uani 1 1 d . . .
C32 C 0.6377(9) 0.0631(4) 0.0467(4) 0.097(5) Uani 1 1 d . . .
H32A H 0.6746 0.0635 0.0273 0.145 Uiso 1 1 calc R . .
H32B H 0.5899 0.0477 0.0295 0.145 Uiso 1 1 calc R . .
H32C H 0.6598 0.0457 0.0758 0.145 Uiso 1 1 calc R . .
N17 N 0.6041(5) 0.2468(3) 0.0253(3) 0.065(2) Uani 1 1 d . . .
C33 C 0.6244(7) 0.2652(4) -0.0023(4) 0.083(3) Uani 1 1 d . . .
C34 C 0.6597(11) 0.2886(6) -0.0392(5) 0.146(6) Uani 1 1 d . . .
H34A H 0.6449 0.3220 -0.0425 0.219 Uiso 1 1 calc R . .
H34B H 0.6406 0.2726 -0.0695 0.219 Uiso 1 1 calc R . .
H34C H 0.7160 0.2860 -0.0292 0.219 Uiso 1 1 calc R . .
N18 N 0.5313(4) 0.5154(2) 0.1582(3) 0.050(2) Uani 1 1 d . . .
C35 C 0.5250(5) 0.5523(3) 0.1666(3) 0.046(2) Uani 1 1 d . . .
C36 C 0.5154(6) 0.6015(3) 0.1813(4) 0.059(3) Uani 1 1 d . . .
H36A H 0.4638 0.6054 0.1863 0.089 Uiso 1 1 calc R . .
H36B H 0.5218 0.6234 0.1568 0.089 Uiso 1 1 calc R . .
H36C H 0.5543 0.6084 0.2106 0.089 Uiso 1 1 calc R . .
N19 N 0.5909(5) 0.4596(2) 0.0906(3) 0.054(2) Uani 1 1 d . . .
C37 C 0.6085(6) 0.4675(3) 0.0564(4) 0.064(3) Uani 1 1 d . . .
C38 C 0.6251(7) 0.4785(5) 0.0137(4) 0.092(4) Uani 1 1 d . . .
H38A H 0.6637 0.5038 0.0187 0.138 Uiso 1 1 calc R . .
H38B H 0.5779 0.4890 -0.0089 0.138 Uiso 1 1 calc R . .
H38C H 0.6454 0.4504 0.0015 0.138 Uiso 1 1 calc R . .
N20 N 0.5081(6) 0.0278(3) 0.2031(3) 0.082(3) Uani 1 1 d . . .
C39 C 0.5286(11) 0.0053(6) 0.1770(6) 0.140(7) Uani 1 1 d . . .
N42 N 0.6558(9) -0.1194(9) 0.1208(6) 0.111(8) Uiso 0.50 1 d PD F -1
C41 C 0.6009(9) -0.1289(9) 0.0904(6) 0.081(7) Uiso 0.50 1 d PD . .
C42 C 0.5335(11) -0.1267(13) 0.0522(8) 0.132(12) Uiso 0.50 1 d PD F .
H42A H 0.5361 -0.0987 0.0331 0.199 Uiso 0.50 1 calc PR . .
H42B H 0.4876 -0.1247 0.0644 0.199 Uiso 0.50 1 calc PR . .
H42C H 0.5304 -0.1551 0.0328 0.199 Uiso 0.50 1 calc PR . .
Sb1A Sb 0.44652(17) 0.28011(9) 0.22979(9) 0.0689(7) Uani 0.3037(1) 1 d PD E -2
Sb4A Sb 0.80249(10) 0.06043(5) 0.18725(5) 0.0529(4) Uani 0.5312(3) 1 d PD A -2
Sb2A Sb 0.05523(12) 0.12968(8) 0.04878(8) 0.0830(6) Uani 0.5201(1) 1 d PD B -2
Sb5 Sb 0.61294(14) -0.04488(6) -0.05074(8) 0.0772(8) Uani 0.4094(4) 1 d PD D -1
Sb5A Sb 0.62659(15) -0.03812(10) -0.05319(7) 0.0898(8) Uani 0.409(4) 1 d PD D
-2
Sb3A Sb 0.79751(17) 0.36625(11) 0.07002(9) 0.0642(8) Uani 0.3357(5) 1 d PD C -2
F23 F 0.7397(7) 0.0016(4) 0.1514(4) 0.056(3) Uani 0.5312(3) 1 d P A -1
F19A F 0.8406(6) 0.1137(3) 0.2199(4) 0.041(3) Uani 0.5312(3) 1 d PD A -2
F20 F 0.8752(11) 0.0254(6) 0.1976(6) 0.115(7) Uani 0.5312(3) 1 d PD A -1
F8A F -0.0396(7) 0.1112(6) 0.0586(5) 0.098(6) Uani 0.5201(1) 1 d PD B -2
F21A F 0.7528(8) 0.0377(6) 0.2337(4) 0.073(5) Uani 0.5312(3) 1 d PD A -2
F9A F 0.1014(9) 0.0805(7) 0.0909(6) 0.155(9) Uani 0.5201(1) 1 d PD B -2
F22A F 0.7138(10) 0.0970(5) 0.1679(6) 0.099(6) Uani 0.5312(3) 1 d PD A -2
F24A F 0.8297(8) 0.0805(4) 0.1342(3) 0.063(3) Uani 0.5312(3) 1 d PD A -2
F12A F 0.0414(11) 0.0892(7) -0.0007(6) 0.169(9) Uani 0.5201(1) 1 d PD B -2
F11A F 0.1502(9) 0.1517(9) 0.0391(8) 0.209(11) Uani 0.5201(1) 1 d PD B -2
F7A F 0.0744(11) 0.1655(5) 0.1042(6) 0.174(9) Uani 0.5201(1) 1 d PD B -2
F10A F 0.0122(13) 0.1778(6) 0.0134(7) 0.284(10) Uani 0.5201(1) 1 d PD B -2
F28A F 0.6265(8) -0.0039(4) -0.1033(4) 0.067(4) Uani 0.4094(4) 1 d PD D -2
F25A F 0.6981(10) 0.0007(7) -0.0144(6) 0.146(9) Uani 0.4094(4) 1 d PD D -2
F29A F 0.5469(8) 0.0002(5) -0.0436(5) 0.075(5) Uani 0.4094(4) 1 d PD D -2
F27A F 0.7082(9) -0.0752(8) -0.0612(8) 0.168(11) Uani 0.4094(4) 1 d PD D -2
F26A F 0.6150(11) -0.0760(7) -0.0069(6) 0.198(7) Uani 0.4094(4) 1 d PD D -2
F30A F 0.5394(9) -0.0785(5) -0.0928(6) 0.074(6) Uani 0.4094(4) 1 d PD D -1
F14A F 0.8386(13) 0.3264(8) 0.0414(8) 0.240(4) Uani 0.5036(7) 1 d PD C -2
F18A F 0.7124(11) 0.3352(9) 0.0723(9) 0.240(4) Uani 0.5036(7) 1 d PD C -2
F15A F 0.8468(14) 0.3521(10) 0.1323(7) 0.240(4) Uani 0.5036(7) 1 d PD C -2
F16A F 0.7648(14) 0.4206(8) 0.0966(8) 0.240(4) Uani 0.5036(7) 1 d PD C -2
F17A F 0.7429(13) 0.3982(9) 0.0147(7) 0.240(4) Uani 0.5036(7) 1 d PD C -2
F13A F 0.8860(12) 0.4056(9) 0.0684(9) 0.240(4) Uani 0.5036(7) 1 d PD C -2
F5A F 0.4820(12) 0.2337(6) 0.2562(7) 0.109(9) Uani 0.3037(1) 1 d PD E -2
F4A F 0.5124(12) 0.2944(13) 0.2104(7) 0.70(12) Uani 0.3037(1) 1 d PD E -2
F6A F 0.4065(19) 0.2500(8) 0.1837(9) 0.32(3) Uani 0.3037(1) 1 d PD E -2
F3A F 0.3661(13) 0.2673(12) 0.2470(10) 0.34(3) Uani 0.3037(1) 1 d PD E -2
F2A F 0.3960(17) 0.3273(8) 0.2059(11) 0.28(3) Uani 0.3037(1) 1 d PD E -2
F1A F 0.4699(17) 0.3115(10) 0.2776(9) 0.40(2) Uani 0.3037(1) 1 d PD E -2
C40 C 0.5604(12) -0.0239(7) 0.1397(7) 0.244(9) Uani 1 1 d . . .
H40A H 0.5226 -0.0229 0.1091 0.366 Uiso 1 1 calc R . .
H40B H 0.5690 -0.0568 0.1502 0.366 Uiso 1 1 calc R . .
H40C H 0.6092 -0.0101 0.1370 0.366 Uiso 1 1 calc R . .
N43 N 0.2872(3) 0.2846(3) 0.1673(4) 0.0194(14) Uiso 0.50 1 d PD . .
C44 C 0.1410(4) 0.2803(4) 0.1442(4) 0.0194(14) Uiso 0.50 1 d PD . .
H44A H 0.1194 0.2794 0.1101 0.029 Uiso 0.50 1 calc PR . .
H44B H 0.1160 0.3055 0.1577 0.029 Uiso 0.50 1 calc PR . .
H44C H 0.1321 0.2499 0.1579 0.029 Uiso 0.50 1 calc PR . .
C43 C 0.2217(3) 0.2892(4) 0.1543(4) 0.0194(14) Uiso 0.50 1 d PD . .
Sb3B Sb 0.9899(2) 0.35632(13) 0.21276(13) 0.0789(9) Uiso 0.2515(4) 1 d P . -2
Sb3D Sb 0.7553(3) 0.3539(2) 0.0429(2) 0.1330(17) Uani 0.2282(6) 1 d P G -3
F35 F 0.9818(11) 0.4251(7) 0.2266(6) 0.199(8) Uiso 0.7546(11) 1 d P . .
F36 F 1.0739(15) 0.3334(9) 0.2346(9) 0.260(11) Uiso 0.7546(11) 1 d P . .
F37 F 1.0429(18) 0.3731(11) 0.1756(11) 0.297(13) Uiso 0.7546(11) 1 d P . .
Sb3E Sb 1.0000 0.3646(3) 0.2500 0.247(3) Uiso 0.5031(7) 2 d SP . .
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'
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'
Sb Sb -0.5866 1.5461 '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
F24 Sb4 F19 93.9(9) . .
F24 Sb4 F22 87.6(7) . .
F19 Sb4 F22 87.6(6) . .
F24 Sb4 F20 87.0(9) . .
F19 Sb4 F20 94.3(8) . .
F22 Sb4 F20 174.3(7) . .
F24 Sb4 F21 176.4(7) . .
F19 Sb4 F21 86.2(7) . .
F22 Sb4 F21 96.0(4) . .
F20 Sb4 F21 89.5(7) . .
F24 Sb4 F23 86.6(7) . .
F19 Sb4 F23 177.9(7) . .
F22 Sb4 F23 90.4(5) . .
F20 Sb4 F23 87.8(7) . .
F21 Sb4 F23 93.4(5) . .
F12 Sb2 F8 93.3(8) . .
F12 Sb2 F10 88.4(6) . .
F8 Sb2 F10 92.0(6) . .
F12 Sb2 F9 92.2(6) . .
F8 Sb2 F9 89.5(6) . .
F10 Sb2 F9 178.3(6) . .
F12 Sb2 F7 174.1(7) . .
F8 Sb2 F7 92.5(8) . .
F10 Sb2 F7 90.0(5) . .
F9 Sb2 F7 89.2(6) . .
F12 Sb2 F11 89.8(6) . .
F8 Sb2 F11 175.8(7) . .
F10 Sb2 F11 90.9(5) . .
F9 Sb2 F11 87.6(5) . .
F7 Sb2 F11 84.5(6) . .
F13 Sb3 F15 103.0(11) . .
F13 Sb3 F16 93.4(11) . .
F15 Sb3 F16 92.2(11) . .
F13 Sb3 F18 171.0(11) . .
F15 Sb3 F18 85.8(10) . .
F16 Sb3 F18 88.2(11) . .
F13 Sb3 F14 92.8(11) . .
F15 Sb3 F14 91.5(11) . .
F16 Sb3 F14 171.8(10) . .
F18 Sb3 F14 84.8(10) . .
F13 Sb3 F17 88.5(11) . .
F15 Sb3 F17 168.4(11) . .
F16 Sb3 F17 88.6(11) . .
F18 Sb3 F17 82.7(10) . .
F14 Sb3 F17 86.4(10) . .
F6 Sb1 F4 92.0(11) . .
F6 Sb1 F2 94.8(10) . .
F4 Sb1 F2 91.6(12) . .
F6 Sb1 F3 92.6(12) . .
F4 Sb1 F3 175.1(12) . .
F2 Sb1 F3 89.6(12) . .
F6 Sb1 F1 174.2(10) . .
F4 Sb1 F1 88.6(12) . .
F2 Sb1 F1 91.0(10) . .
F3 Sb1 F1 86.6(12) . .
F6 Sb1 F5 85.3(9) . .
F4 Sb1 F5 89.8(11) . .
F2 Sb1 F5 178.6(12) . .
F3 Sb1 F5 89.0(11) . .
F1 Sb1 F5 88.9(9) . .
N16 Ni1 N17 92.4(3) . .
N16 Ni1 N4 174.8(3) . .
N17 Ni1 N4 89.7(3) . .
N16 Ni1 N7 86.2(3) . .
N17 Ni1 N7 176.8(3) . .
N4 Ni1 N7 91.8(3) . .
N16 Ni1 N3 96.3(3) . .
N17 Ni1 N3 93.9(3) . .
N4 Ni1 N3 78.8(3) . .
N7 Ni1 N3 89.1(3) . .
N16 Ni1 N11 92.9(3) . .
N17 Ni1 N11 97.8(3) . .
N4 Ni1 N11 91.5(3) . .
N7 Ni1 N11 79.4(3) . .
N3 Ni1 N11 164.8(3) . .
N19 Ni2 N6 94.2(3) . .
N19 Ni2 N18 92.4(3) . .
N6 Ni2 N18 98.5(3) . .
N19 Ni2 N13 177.4(3) . .
N6 Ni2 N13 88.4(3) . .
N18 Ni2 N13 86.9(3) . .
N19 Ni2 N14 99.1(3) . .
N6 Ni2 N14 162.0(3) . .
N18 Ni2 N14 92.9(3) . .
N13 Ni2 N14 78.4(3) . .
N19 Ni2 N1 89.6(3) . .
N6 Ni2 N1 78.3(2) . .
N18 Ni2 N1 176.4(3) . .
N13 Ni2 N1 91.2(2) . .
N14 Ni2 N1 89.7(2) . .
N20 Ni3 N20 90.5(6) 2_655 .
N20 Ni3 N9 177.0(4) 2_655 .
N20 Ni3 N9 89.1(3) . .
N20 Ni3 N9 89.1(3) 2_655 2_655
N20 Ni3 N9 177.0(4) . 2_655
N9 Ni3 N9 91.5(4) . 2_655
N20 Ni3 N15 97.9(3) 2_655 .
N20 Ni3 N15 95.7(4) . .
N9 Ni3 N15 79.2(3) . .
N9 Ni3 N15 87.3(3) 2_655 .
N20 Ni3 N15 95.7(4) 2_655 2_655
N20 Ni3 N15 97.9(3) . 2_655
N9 Ni3 N15 87.3(3) . 2_655
N9 Ni3 N15 79.2(3) 2_655 2_655
N15 Ni3 N15 160.7(4) . 2_655
C7 N1 N2 120.7(6) . .
C7 N1 Ni2 115.4(5) . .
N2 N1 Ni2 123.5(5) . .
N1 N2 C1 115.2(6) . .
C6 N3 C2 120.1(7) . .
C6 N3 Ni1 126.0(6) . .
C2 N3 Ni1 113.1(5) . .
C1 N4 N5 121.1(6) . .
C1 N4 Ni1 114.4(5) . .
N5 N4 Ni1 124.3(5) . .
C7 N5 N4 113.8(6) . .
C12 N6 C8 116.2(7) . .
C12 N6 Ni2 126.3(6) . .
C8 N6 Ni2 117.3(5) . .
N8 N7 C14 120.3(7) . .
N8 N7 Ni1 124.8(5) . .
C14 N7 Ni1 113.6(5) . .
C13 N8 N7 116.6(6) . .
N10 N9 C13 120.5(7) . .
N10 N9 Ni3 124.8(5) . .
C13 N9 Ni3 114.4(5) . .
N9 N10 C14 114.7(6) . .
C19 N11 C15 119.7(8) . .
C19 N11 Ni1 126.1(7) . .
C15 N11 Ni1 113.9(5) . .
C20 N12 N13 115.8(6) 2_655 .
N12 N13 C20 118.1(7) . .
N12 N13 Ni2 126.1(5) . .
C20 N13 Ni2 115.2(5) . .
C21 N14 C25 119.2(7) . .
C21 N14 Ni2 115.4(6) . .
C25 N14 Ni2 124.2(6) . .
C26 N15 C30 121.4(8) . .
C26 N15 Ni3 113.9(5) . .
C30 N15 Ni3 123.3(7) . .
N4 C1 N2 123.0(7) . .
N4 C1 C2 117.9(7) . .
N2 C1 C2 119.0(7) . .
C3 C2 N3 122.2(8) . .
C3 C2 C1 122.6(8) . .
N3 C2 C1 115.2(7) . .
C2 C3 C4 119.0(10) . .
C5 C4 C3 115.6(10) . .
C6 C5 C4 119.7(9) . .
N3 C6 C5 123.2(9) . .
N1 C7 N5 126.1(7) . .
N1 C7 C8 117.2(7) . .
N5 C7 C8 116.6(7) . .
C9 C8 N6 124.5(8) . .
C9 C8 C7 124.3(8) . .
N6 C8 C7 111.2(7) . .
C8 C9 C10 119.9(9) . .
C11 C10 C9 117.5(9) . .
C10 C11 C12 120.0(8) . .
N6 C12 C11 121.9(9) . .
N8 C13 N9 124.2(7) . .
N8 C13 C26 121.8(7) . .
N9 C13 C26 114.0(7) . .
N10 C14 N7 123.6(6) . .
N10 C14 C15 119.8(7) . .
N7 C14 C15 116.6(7) . .
N11 C15 C16 122.0(8) . .
N11 C15 C14 115.4(7) . .
C16 C15 C14 122.5(8) . .
C15 C16 C17 118.1(10) . .
C18 C17 C16 119.1(9) . .
C17 C18 C19 119.0(9) . .
N11 C19 C18 122.0(10) . .
N12 C20 N13 126.0(7) 2_655 .
N12 C20 C21 118.7(6) 2_655 .
N13 C20 C21 115.3(7) . .
N14 C21 C22 121.8(8) . .
N14 C21 C20 114.4(7) . .
C22 C21 C20 123.5(8) . .
C23 C22 C21 118.3(10) . .
C22 C23 C24 120.9(9) . .
C25 C24 C23 117.5(9) . .
N14 C25 C24 122.0(10) . .
N15 C26 C27 123.5(8) . .
N15 C26 C13 117.0(7) . .
C27 C26 C13 119.4(8) . .
C28 C27 C26 115.6(10) . .
C29 C28 C27 121.0(9) . .
C28 C29 C30 120.5(9) . .
N15 C30 C29 117.9(10) . .
C31 N16 Ni1 172.8(9) . .
N16 C31 C32 175.5(13) . .
C33 N17 Ni1 169.1(9) . .
N17 C33 C34 174.9(13) . .
C35 N18 Ni2 175.2(7) . .
N18 C35 C36 175.8(10) . .
C37 N19 Ni2 175.0(8) . .
N19 C37 C38 176.1(12) . .
C39 N20 Ni3 163.5(13) . .
N20 C39 C40 177(2) . .
N42 C41 C42 164(3) . .
F4A Sb1A F5A 99.0(14) . .
F4A Sb1A F6A 92.6(15) . .
F5A Sb1A F6A 90.7(11) . .
F4A Sb1A F1A 97.5(15) . .
F5A Sb1A F1A 92.6(12) . .
F6A Sb1A F1A 168.8(16) . .
F4A Sb1A F2A 91.1(16) . .
F5A Sb1A F2A 169.9(14) . .
F6A Sb1A F2A 89.5(13) . .
F1A Sb1A F2A 85.4(13) . .
F4A Sb1A F3A 173.9(14) . .
F5A Sb1A F3A 86.6(12) . .
F6A Sb1A F3A 84.8(15) . .
F1A Sb1A F3A 84.7(14) . .
F2A Sb1A F3A 83.4(14) . .
F19A Sb4A F20A 92.0(4) . .
F19A Sb4A F24A 92.7(5) . .
F20A Sb4A F24A 95.5(5) . .
F19A Sb4A F23A 176.5(5) . .
F20A Sb4A F23A 89.0(5) . .
F24A Sb4A F23A 83.9(6) . .
F19A Sb4A F22A 82.9(6) . .
F20A Sb4A F22A 174.2(6) . .
F24A Sb4A F22A 87.7(7) . .
F23A Sb4A F22A 96.2(6) . .
F19A Sb4A F21A 94.6(6) . .
F20A Sb4A F21A 93.9(5) . .
F24A Sb4A F21A 167.8(5) . .
F23A Sb4A F21A 88.6(6) . .
F22A Sb4A F21A 83.6(7) . .
F10A Sb2A F12A 93.6(9) . .
F10A Sb2A F7A 92.9(9) . .
F12A Sb2A F7A 173.5(8) . .
F10A Sb2A F8A 91.7(9) . .
F12A Sb2A F8A 90.3(8) . .
F7A Sb2A F8A 89.3(7) . .
F10A Sb2A F11A 86.1(10) . .
F12A Sb2A F11A 91.8(9) . .
F7A Sb2A F11A 88.9(9) . .
F8A Sb2A F11A 177.1(10) . .
F10A Sb2A F9A 175.8(10) . .
F12A Sb2A F9A 90.5(9) . .
F7A Sb2A F9A 82.9(8) . .
F8A Sb2A F9A 87.5(7) . .
F11A Sb2A F9A 94.6(9) . .
F29 Sb5 F30A 91.8(8) . .
F29 Sb5 F28 90.8(13) . .
F30A Sb5 F28 90.5(11) . .
F29 Sb5 F26 93.2(10) . .
F30A Sb5 F26 88.9(7) . .
F28 Sb5 F26 175.9(13) . .
F29 Sb5 F25 92.0(8) . .
F30A Sb5 F25 176.2(7) . .
F28 Sb5 F25 89.0(11) . .
F26 Sb5 F25 91.3(6) . .
F29 Sb5 F27 179.0(9) . .
F30A Sb5 F27 89.3(7) . .
F28 Sb5 F27 89.0(12) . .
F26 Sb5 F27 86.9(8) . .
F25 Sb5 F27 87.0(7) . .
F28A Sb5A F26A 172.4(7) . .
F28A Sb5A F30 85.3(7) . .
F26A Sb5A F30 87.5(8) . .
F28A Sb5A F25A 92.5(7) . .
F26A Sb5A F25A 94.8(8) . .
F30 Sb5A F25A 177.5(9) . .
F28A Sb5A F27A 92.1(9) . .
F26A Sb5A F27A 90.4(10) . .
F30 Sb5A F27A 90.7(9) . .
F25A Sb5A F27A 88.3(8) . .
F28A Sb5A F29A 88.3(7) . .
F26A Sb5A F29A 89.4(8) . .
F30 Sb5A F29A 91.2(7) . .
F25A Sb5A F29A 89.9(7) . .
F27A Sb5A F29A 178.1(8) . .
F14A Sb3A F18A 100.2(11) . .
F14A Sb3A F15A 101.0(11) . .
F18A Sb3A F15A 93.0(11) . .
F14A Sb3A F16A 167.2(11) . .
F18A Sb3A F16A 91.5(11) . .
F15A Sb3A F16A 83.4(10) . .
F14A Sb3A F17A 94.9(11) . .
F18A Sb3A F17A 90.5(10) . .
F15A Sb3A F17A 162.8(12) . .
F16A Sb3A F17A 79.7(10) . .
F14A Sb3A F13A 84.7(10) . .
F18A Sb3A F13A 174.7(11) . .
F15A Sb3A F13A 87.9(10) . .
F16A Sb3A F13A 83.4(10) . .
F17A Sb3A F13A 87.2(10) . .
N43 C43 C44 161.8(12) . .
Sb3E Sb3B F36 77.7(10) . .
Sb3E Sb3B F37 127.9(11) . .
F36 Sb3B F37 75.5(14) . .
Sb3E Sb3B F35 65.6(7) . .
F36 Sb3B F35 114.7(11) . .
F37 Sb3B F35 86.6(13) . .
Sb3E Sb3B F36 49.5(7) . 2_755
F36 Sb3B F36 101.4(13) . 2_755
F37 Sb3B F36 176.6(12) . 2_755
F35 Sb3B F36 93.6(9) . 2_755
F35 F35 Sb3E 68.3(5) 2_755 .
F35 F35 Sb3B 99.5(5) 2_755 .
Sb3E F35 Sb3B 32.6(3) . .
Sb3B F36 Sb3E 37.6(6) . .
Sb3B F36 Sb3B 64.6(10) . 2_755
Sb3E F36 Sb3B 28.4(5) . 2_755
Sb3B F37 Sb3E 20.0(5) . .
Sb3B Sb3E Sb3B 155.1(10) . 2_755
Sb3B Sb3E F36 102.1(9) . 2_755
Sb3B Sb3E F36 64.7(8) 2_755 2_755
Sb3B Sb3E F36 64.7(8) . .
Sb3B Sb3E F36 102.1(9) 2_755 .
F36 Sb3E F36 119.2(19) 2_755 .
Sb3B Sb3E F35 123.0(8) . 2_755
Sb3B Sb3E F35 81.8(7) 2_755 2_755
F36 Sb3E F35 116.5(11) 2_755 2_755
F36 Sb3E F35 119.5(11) . 2_755
Sb3B Sb3E F35 81.8(7) . .
Sb3B Sb3E F35 123.0(8) 2_755 .
F36 Sb3E F35 119.5(11) 2_755 .
F36 Sb3E F35 116.5(11) . .
F35 Sb3E F35 43.5(10) 2_755 .
Sb3B Sb3E F37 152.7(7) . 2_755
Sb3B Sb3E F37 32.1(7) 2_755 2_755
F36 Sb3E F37 53.2(11) 2_755 2_755
F36 Sb3E F37 134.1(11) . 2_755
F35 Sb3E F37 69.5(10) 2_755 2_755
F35 Sb3E F37 99.9(10) . 2_755
Sb3B Sb3E F37 32.1(7) . .
Sb3B Sb3E F37 152.7(7) 2_755 .
F36 Sb3E F37 134.1(11) 2_755 .
F36 Sb3E F37 53.2(11) . .
F35 Sb3E F37 99.9(10) 2_755 .
F35 Sb3E F37 69.5(10) . .
F37 Sb3E F37 169.0(15) 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb4 F24 1.799(19) .
Sb4 F19 1.797(15) .
Sb4 F22 1.818(8) .
Sb4 F20 1.820(18) .
Sb4 F21 1.848(11) .
Sb4 F23 1.861(10) .
F23A Sb4A 1.844(12) .
F20A Sb4A 1.828(8) .
Sb2 F12 1.803(12) .
Sb2 F8 1.837(15) .
Sb2 F10 1.853(9) .
Sb2 F9 1.873(9) .
Sb2 F7 1.881(13) .
Sb2 F11 1.884(12) .
Sb3 F13 1.706(19) .
Sb3 F15 1.807(19) .
Sb3 F16 1.81(2) .
Sb3 F18 1.901(19) .
Sb3 F14 1.927(19) .
Sb3 F17 1.938(19) .
F25 Sb5 1.881(11) .
F28 Sb5 1.84(3) .
F29 Sb5 1.81(2) .
F26 Sb5 1.857(13) .
F27 Sb5 1.888(16) .
F30 Sb5A 1.846(18) .
Sb1 F6 1.803(17) .
Sb1 F4 1.82(2) .
Sb1 F2 1.823(19) .
Sb1 F3 1.86(2) .
Sb1 F1 1.875(19) .
Sb1 F5 1.89(2) .
Ni1 N16 2.039(7) .
Ni1 N17 2.058(9) .
Ni1 N4 2.067(6) .
Ni1 N7 2.078(7) .
Ni1 N3 2.085(7) .
Ni1 N11 2.098(7) .
Ni2 N19 2.026(9) .
Ni2 N6 2.055(6) .
Ni2 N18 2.057(7) .
Ni2 N13 2.068(7) .
Ni2 N14 2.079(7) .
Ni2 N1 2.088(6) .
Ni3 N20 2.009(9) 2_655
Ni3 N20 2.009(9) .
Ni3 N9 2.078(7) .
Ni3 N9 2.078(7) 2_655
Ni3 N15 2.101(7) .
Ni3 N15 2.101(7) 2_655
N1 C7 1.290(9) .
N1 N2 1.318(9) .
N2 C1 1.368(11) .
N3 C6 1.317(11) .
N3 C2 1.362(11) .
N4 C1 1.307(10) .
N4 N5 1.348(9) .
N5 C7 1.331(10) .
N6 C12 1.329(11) .
N6 C8 1.361(11) .
N7 N8 1.322(8) .
N7 C14 1.355(10) .
N8 C13 1.280(11) .
N9 N10 1.305(8) .
N9 C13 1.390(10) .
N10 C14 1.357(11) .
N11 C19 1.277(11) .
N11 C15 1.352(12) .
N12 C20 1.319(11) 2_655
N12 N13 1.336(9) .
N13 C20 1.349(9) .
N14 C21 1.344(12) .
N14 C25 1.358(12) .
N15 C26 1.327(11) .
N15 C30 1.354(10) .
C1 C2 1.437(11) .
C2 C3 1.366(13) .
C3 C4 1.464(14) .
C4 C5 1.437(17) .
C5 C6 1.369(14) .
C7 C8 1.525(11) .
C8 C9 1.327(12) .
C9 C10 1.378(13) .
C10 C11 1.365(15) .
C11 C12 1.399(13) .
C13 C26 1.481(11) .
C14 C15 1.468(10) .
C15 C16 1.372(13) .
C16 C17 1.371(13) .
C17 C18 1.370(16) .
C18 C19 1.393(15) .
C20 N12 1.319(11) 2_655
C20 C21 1.476(12) .
C21 C22 1.397(12) .
C22 C23 1.362(15) .
C23 C24 1.405(17) .
C24 C25 1.384(13) .
C26 C27 1.396(12) .
C27 C28 1.366(13) .
C28 C29 1.397(16) .
C29 C30 1.379(14) .
N16 C31 1.124(12) .
C31 C32 1.521(14) .
N17 C33 1.104(14) .
C33 C34 1.540(19) .
N18 C35 1.086(11) .
C35 C36 1.484(12) .
N19 C37 1.154(14) .
C37 C38 1.398(17) .
N20 C39 1.13(2) .
C39 C40 1.59(3) .
N42 C41 1.180(14) .
C41 C42 1.427(15) .
Sb1A F4A 1.49(2) .
Sb1A F5A 1.575(17) .
Sb1A F6A 1.61(2) .
Sb1A F1A 1.63(2) .
Sb1A F2A 1.67(2) .
Sb1A F3A 1.69(2) .
Sb4A F19A 1.825(10) .
Sb4A F24A 1.842(11) .
Sb4A F22A 1.861(16) .
Sb4A F21A 1.926(15) .
Sb2A F10A 1.769(15) .
Sb2A F12A 1.821(17) .
Sb2A F7A 1.878(17) .
Sb2A F8A 1.871(14) .
Sb2A F11A 1.902(16) .
Sb2A F9A 1.906(17) .
Sb5 F30A 1.829(13) .
Sb5A F28A 1.766(12) .
Sb5A F26A 1.788(18) .
Sb5A F25A 1.846(17) .
Sb5A F27A 1.863(16) .
Sb5A F29A 1.873(13) .
Sb3A F14A 1.69(2) .
Sb3A F18A 1.78(2) .
Sb3A F15A 1.864(19) .
Sb3A F16A 1.89(2) .
Sb3A F17A 1.90(2) .
Sb3A F13A 1.95(2) .
N43 C43 1.147(7) .
C44 C43 1.423(7) .
Sb3B Sb3E 1.091(4) .
Sb3B F36 1.62(3) .
Sb3B F37 1.69(3) .
Sb3B F35 2.003(19) .
Sb3B F36 2.24(3) 2_755
F35 F35 1.36(3) 2_755
F35 Sb3E 1.843(19) .
F36 Sb3E 1.75(3) .
F36 Sb3B 2.24(3) 2_755
F37 Sb3E 2.51(3) .
Sb3E Sb3B 1.091(4) 2_755
Sb3E F36 1.75(3) 2_755
Sb3E F35 1.843(19) 2_755
Sb3E F37 2.51(3) 2_755
