#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:12:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179317 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/14/4321416.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_4321416
loop_
_publ_author_name
'F. Albert Cotton'
'Chun Lin'
'Carlos A. Murillo'
_publ_section_title
;
 A Reliable Method of Preparation of Diiridium Paddlewheel Complexes:
 Structures of the First Compounds with Ir25+ Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4574
_journal_page_last               4578
_journal_paper_doi               10.1021/ic000527c
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '[Ir2(DAniF)2(CH3CN)4(ax-CH3CN)2][BF4]2.2CH3CN'
_chemical_formula_sum            'C44 H51 B2 F8 Ir2 N11 O4'
_chemical_formula_weight         1355.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.987(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9795(3)
_cell_length_b                   16.3959(5)
_cell_length_c                   13.831(1)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.0
_cell_volume                     2622.9(2)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12607
_diffrn_reflns_theta_max         23.56
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    5.148
_exptl_absorpt_correction_T_max  0.370
_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.131
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_hydrogen_treatment    NONE
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3906
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.133
_refine_ls_restrained_S_obs      1.139
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_obs          0.0281
_refine_ls_shift/esd_max         -0.042
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0209P)²+9.4696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0699
_refine_ls_wR_factor_obs         0.0676
_reflns_number_observed          3645
_reflns_number_total             3906
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000527c_4.cif
_cod_data_source_block           cmpd_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+9.4696P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+9.4696P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321416
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ir1 Ir 0.274794(15) 0.690346(11) 0.352303(14) 0.02411(9) Uani 1 d . .
N1 N 0.1331(4) 0.7632(3) 0.3066(3) 0.0294(9) Uani 1 d . .
N2 N 0.3724(3) 0.7897(3) 0.3600(3) 0.0295(9) Uani 1 d . .
N3 N 0.4141(4) 0.6218(3) 0.3894(3) 0.0323(10) Uani 1 d . .
N4 N 0.1825(4) 0.5918(3) 0.3509(3) 0.0327(10) Uani 1 d . .
N5 N 0.3187(4) 0.6956(2) 0.5263(4) 0.0293(10) Uani 1 d . .
O1 O -0.1231(4) 0.7979(3) 0.5374(4) 0.0635(14) Uani 1 d . .
O2 O 0.4922(5) 1.0022(3) 0.7095(3) 0.0658(14) Uani 1 d . .
C1 C 0.0927(4) 0.8031(3) 0.2141(4) 0.0261(11) Uani 1 d . .
H1A H 0.0359(4) 0.8432(3) 0.2003(4) 0.031 Uiso 1 calc R .
C11 C 0.0677(4) 0.7706(3) 0.3665(4) 0.0290(11) Uani 1 d . .
C12 C 0.1075(5) 0.8165(3) 0.4608(4) 0.0341(12) Uani 1 d . .
H12A H 0.1795(5) 0.8428(3) 0.4877(4) 0.041 Uiso 1 calc R .
C13 C 0.0414(5) 0.8235(4) 0.5152(4) 0.0403(13) Uani 1 d . .
H13A H 0.0689(5) 0.8549(4) 0.5790(4) 0.048 Uiso 1 calc R .
C14 C -0.0640(5) 0.7854(4) 0.4776(5) 0.0404(13) Uani 1 d . .
C15 C -0.1033(5) 0.7374(4) 0.3853(5) 0.0419(14) Uani 1 d . .
H15A H -0.1743(5) 0.7098(4) 0.3598(5) 0.050 Uiso 1 calc R .
C16 C -0.0368(5) 0.7309(4) 0.3314(4) 0.0385(13) Uani 1 d . .
H16A H -0.0635(5) 0.6985(4) 0.2686(4) 0.046 Uiso 1 calc R .
C17 C -0.2374(6) 0.7660(6) 0.4969(7) 0.075(2) Uani 1 d . .
H17A H -0.2685(6) 0.7792(6) 0.5468(7) 0.113 Uiso 1 calc R .
H17B H -0.2355(6) 0.7072(6) 0.4896(7) 0.113 Uiso 1 calc R .
H17C H -0.2860(6) 0.7899(6) 0.4265(7) 0.113 Uiso 1 calc R .
C21 C 0.4100(4) 0.8452(3) 0.4499(4) 0.0287(11) Uani 1 d . .
C22 C 0.4983(5) 0.8244(4) 0.5506(4) 0.0382(13) Uani 1 d . .
H22A H 0.5376(5) 0.7747(4) 0.5589(4) 0.046 Uiso 1 calc R .
C23 C 0.5293(5) 0.8751(4) 0.6386(4) 0.0461(15) Uani 1 d . .
H23A H 0.5899(5) 0.8607(4) 0.7063(4) 0.055 Uiso 1 calc R .
C24 C 0.4701(6) 0.9479(4) 0.6261(5) 0.047(2) Uani 1 d . .
C25 C 0.3839(6) 0.9710(4) 0.5259(5) 0.0465(15) Uani 1 d . .
H25A H 0.3456(6) 1.0212(4) 0.5171(5) 0.056 Uiso 1 calc R .
C26 C 0.3552(5) 0.9187(3) 0.4384(4) 0.0351(12) Uani 1 d . .
H26A H 0.2970(5) 0.9340(3) 0.3699(4) 0.042 Uiso 1 calc R .
C27 C 0.5687(8) 0.9768(5) 0.8154(5) 0.081(3) Uani 1 d . .
H27A H 0.5771(8) 1.0200(5) 0.8664(5) 0.121 Uiso 1 calc R .
H27B H 0.6435(8) 0.9644(5) 0.8192(5) 0.121 Uiso 1 calc R .
H27C H 0.5380(8) 0.9284(5) 0.8336(5) 0.121 Uiso 1 calc R .
C31 C 0.4934(5) 0.5820(4) 0.4092(5) 0.0423(14) Uani 1 d . .
C32 C 0.5910(7) 0.5293(6) 0.4333(7) 0.080(3) Uani 1 d . .
H32A H 0.6431(27) 0.5314(29) 0.5103(11) 0.120 Uiso 1 calc R .
H32B H 0.6314(32) 0.5472(24) 0.3928(40) 0.120 Uiso 1 calc R .
H32C H 0.5641(8) 0.4737(8) 0.4128(46) 0.120 Uiso 1 calc R .
C41 C 0.1371(5) 0.5386(4) 0.3667(5) 0.0445(14) Uani 1 d . .
C42 C 0.0821(6) 0.4694(5) 0.3896(8) 0.084(3) Uani 1 d . .
H42A H -0.0004(10) 0.4791(18) 0.3594(47) 0.126 Uiso 1 calc R .
H42B H 0.1143(41) 0.4620(25) 0.4675(8) 0.126 Uiso 1 calc R .
H42C H 0.0958(47) 0.4206(9) 0.3573(44) 0.126 Uiso 1 calc R .
C51 C 0.3478(5) 0.7024(3) 0.6145(5) 0.0384(13) Uani 1 d . .
C52 C 0.3877(7) 0.7146(5) 0.7297(5) 0.059(2) Uani 1 d . .
H52A H 0.4710(8) 0.7218(31) 0.7651(8) 0.088 Uiso 1 calc R .
H52B H 0.3677(39) 0.6674(14) 0.7600(9) 0.088 Uiso 1 calc R .
H52C H 0.3512(34) 0.7628(18) 0.7411(5) 0.088 Uiso 1 calc R .
N6 N 0.2500 0.9109(7) 0.7500 0.090(3) Uani 1 d S .
C61 C 0.2500 0.9786(8) 0.7500 0.079(3) Uani 1 d S .
C62 C 0.2500 1.0666(9) 0.7500 0.142(7) Uani 1 d S .
B1 B 0.2500 0.4846(6) 0.7500 0.046(2) Uani 1 d SD .
F11 F 0.2069(8) 0.5381(6) 0.6605(6) 0.070(4) Uiso 0.54(3) d PD 1
F12 F 0.1622(8) 0.4388(6) 0.7485(9) 0.070(4) Uiso 0.54(3) d PD 1
F13 F 0.3097(21) 0.4867(21) 0.8631(16) 0.121(10) Uiso 0.231(15) d PD 2
F14 F 0.2999(18) 0.4215(12) 0.7141(19) 0.065(6) Uiso 0.231(15) d PD 2
F15 F 0.2617(31) 0.5566(15) 0.7052(26) 0.138(12) Uiso 0.231(15) d PD 2
F16 F 0.1351(19) 0.4634(17) 0.7147(21) 0.086(8) Uiso 0.231(15) d PD 2
B2 B 0.7500 0.6508(7) 0.7500 0.065(3) Uani 1 d SD .
F21 F 0.7500 0.7373(8) 0.7500 0.110(4) Uiso 0.60(2) d SPD 1
F22 F 0.7988(17) 0.6301(13) 0.8606(14) 0.110(4) Uiso 0.299(10) d PD 1
F23 F 0.6419(15) 0.6181(11) 0.6926(15) 0.110(4) Uiso 0.299(10) d PD 1
F24 F 0.8274(15) 0.6276(12) 0.7103(15) 0.110(4) Uiso 0.299(10) d PD 1
F25 F 0.8245(15) 0.6979(11) 0.7331(15) 0.160(11) Uiso 0.40(2) d PD 2
F26 F 0.8065(14) 0.6021(11) 0.8349(12) 0.124(7) Uiso 0.40(2) d PD 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'
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'
Ir Ir -1.4442 7.9887 '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
N3 Ir1 N4 90.9(2) . . y
N3 Ir1 N2 88.1(2) . . y
N4 Ir1 N2 177.8(2) . . y
N3 Ir1 N1 176.6(2) . . y
N4 Ir1 N1 91.1(2) . . y
N2 Ir1 N1 90.0(2) . . y
N3 Ir1 N5 89.2(2) . . y
N4 Ir1 N5 84.2(2) . . y
N2 Ir1 N5 93.8(2) . . y
N1 Ir1 N5 93.8(2) . . y
N3 Ir1 Ir1 91.58(12) . 2 y
N4 Ir1 Ir1 97.93(12) . 2 y
N2 Ir1 Ir1 84.11(11) . 2 y
N1 Ir1 Ir1 85.39(11) . 2 y
N5 Ir1 Ir1 177.71(11) . 2 y
C1 N1 C11 116.1(4) . . ?
C1 N1 Ir1 119.9(3) . . ?
C11 N1 Ir1 123.8(3) . . ?
C1 N2 C21 117.9(4) 2 . ?
C1 N2 Ir1 121.3(3) 2 . ?
C21 N2 Ir1 120.7(3) . . ?
C31 N3 Ir1 179.1(5) . . ?
C41 N4 Ir1 169.4(5) . . ?
C51 N5 Ir1 174.2(4) . . ?
C14 O1 C17 118.2(5) . . ?
C24 O2 C27 117.3(6) . . ?
N2 C1 N1 123.3(5) 2 . ?
C16 C11 C12 118.3(5) . . ?
C16 C11 N1 120.1(5) . . ?
C12 C11 N1 121.6(5) . . ?
C13 C12 C11 120.1(5) . . ?
C14 C13 C12 121.0(5) . . ?
C13 C14 O1 115.8(5) . . ?
C13 C14 C15 119.6(5) . . ?
O1 C14 C15 124.5(5) . . ?
C16 C15 C14 119.0(5) . . ?
C15 C16 C11 122.0(5) . . ?
C26 C21 C22 118.8(5) . . ?
C26 C21 N2 120.1(4) . . ?
C22 C21 N2 121.1(5) . . ?
C23 C22 C21 121.1(6) . . ?
C22 C23 C24 119.2(5) . . ?
O2 C24 C25 115.3(6) . . ?
O2 C24 C23 123.9(6) . . ?
C25 C24 C23 120.8(5) . . ?
C24 C25 C26 118.6(6) . . ?
C21 C26 C25 121.4(5) . . ?
N3 C31 C32 178.0(7) . . ?
N4 C41 C42 178.2(6) . . ?
N5 C51 C52 177.7(6) . . ?
N6 C61 C62 180.000(10) . . ?
F12 B1 F12 112.7(11) . 2_556 ?
F15 B1 F15 61.5(23) 2_556 . ?
F15 B1 F16 93.0(20) 2_556 . ?
F15 B1 F16 112.2(13) . . ?
F15 B1 F16 112.2(13) 2_556 2_556 ?
F15 B1 F16 93.0(20) . 2_556 ?
F16 B1 F16 151.0(24) . 2_556 ?
F15 B1 F13 65.9(26) 2_556 . ?
F15 B1 F13 111.4(14) . . ?
F16 B1 F13 111.2(11) . . ?
F16 B1 F13 69.5(13) 2_556 . ?
F15 B1 F13 111.4(14) 2_556 2_556 ?
F15 B1 F13 65.9(26) . 2_556 ?
F16 B1 F13 69.5(13) . 2_556 ?
F16 B1 F13 111.2(11) 2_556 2_556 ?
F13 B1 F13 177.2(30) . 2_556 ?
F12 B1 F11 110.7(5) . 2_556 ?
F12 B1 F11 109.6(6) 2_556 2_556 ?
F12 B1 F11 109.6(6) . . ?
F12 B1 F11 110.7(5) 2_556 . ?
F11 B1 F11 103.1(9) 2_556 . ?
F15 B1 F14 107.8(11) 2_556 2_556 ?
F15 B1 F14 160.5(18) . 2_556 ?
F16 B1 F14 49.8(19) . 2_556 ?
F16 B1 F14 106.4(12) 2_556 2_556 ?
F13 B1 F14 74.7(18) . 2_556 ?
F13 B1 F14 107.4(12) 2_556 2_556 ?
F15 B1 F14 160.5(19) 2_556 . ?
F15 B1 F14 107.8(11) . . ?
F16 B1 F14 106.4(12) . . ?
F16 B1 F14 49.8(19) 2_556 . ?
F13 B1 F14 107.4(11) . . ?
F13 B1 F14 74.7(18) 2_556 . ?
F14 B1 F14 86.8(15) 2_556 . ?
B1 F13 F15 56.3(15) . 2_556 ?
B1 F13 F16 54.9(9) . 2_556 ?
F15 F13 F16 95.5(18) 2_556 2_556 ?
B1 F13 F14 53.4(11) . 2_556 ?
F15 F13 F14 89.0(14) 2_556 2_556 ?
F16 F13 F14 86.0(18) 2_556 2_556 ?
F16 F14 B1 63.4(12) 2_556 . ?
F16 F14 F13 103.4(14) 2_556 2_556 ?
B1 F14 F13 51.9(10) . 2_556 ?
B1 F15 F15 59.3(11) . 2_556 ?
B1 F15 F13 57.8(14) . 2_556 ?
F15 F15 F13 103.6(22) 2_556 2_556 ?
F14 F16 B1 66.8(13) 2_556 . ?
F14 F16 F13 109.5(19) 2_556 2_556 ?
B1 F16 F13 55.5(9) . 2_556 ?
F26 B2 F26 106.3(14) 2_656 . ?
F26 B2 F25 110.1(8) 2_656 . ?
F26 B2 F25 110.4(8) . . ?
F26 B2 F25 110.4(8) 2_656 2_656 ?
F26 B2 F25 110.1(8) . 2_656 ?
F25 B2 F25 109.5(15) . 2_656 ?
F23 B2 F23 133.9(18) . 2_656 ?
F23 B2 F24 113.3(10) . . ?
F23 B2 F24 52.5(10) 2_656 . ?
F23 B2 F24 52.5(10) . 2_656 ?
F23 B2 F24 113.3(10) 2_656 2_656 ?
F24 B2 F24 148.4(18) . 2_656 ?
F23 B2 F22 55.7(12) . 2_656 ?
F23 B2 F22 111.9(11) 2_656 2_656 ?
F24 B2 F22 63.7(10) . 2_656 ?
F24 B2 F22 108.2(10) 2_656 2_656 ?
F23 B2 F22 111.9(11) . . ?
F23 B2 F22 55.8(12) 2_656 . ?
F24 B2 F22 108.2(10) . . ?
F24 B2 F22 63.7(10) 2_656 . ?
F22 B2 F22 152.0(19) 2_656 . ?
F23 B2 F21 113.1(9) . . ?
F23 B2 F21 113.1(9) 2_656 . ?
F24 B2 F21 105.8(9) . . ?
F24 B2 F21 105.8(9) 2_656 . ?
F22 B2 F21 104.0(10) 2_656 . ?
F22 B2 F21 104.0(10) . . ?
F23 F22 B2 60.7(9) 2_656 . ?
F23 F22 F24 112.5(15) 2_656 2_656 ?
B2 F22 F24 57.9(7) . 2_656 ?
F24 F23 F22 128.4(15) 2_656 2_656 ?
F24 F23 B2 65.0(9) 2_656 . ?
F22 F23 B2 63.6(9) 2_656 . ?
F23 F24 B2 62.5(10) 2_656 . ?
F23 F24 F22 116.2(17) 2_656 2_656 ?
B2 F24 F22 58.4(8) . 2_656 ?
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
Ir1 Ir1 2.6019(4) 2 y
Ir1 N3 1.988(5) . y
Ir1 N4 2.006(5) . y
Ir1 N2 2.037(4) . y
Ir1 N1 2.038(4) . y
Ir1 N5 2.209(5) . y
N1 C1 1.315(6) . ?
N1 C11 1.436(6) . ?
N2 C1 1.313(7) 2 ?
N2 C21 1.437(7) . ?
N3 C31 1.143(7) . ?
N4 C41 1.129(7) . ?
N5 C51 1.107(7) . ?
O1 C14 1.375(7) . ?
O1 C17 1.426(8) . ?
O2 C24 1.380(7) . ?
O2 C27 1.410(9) . ?
C1 N2 1.313(7) 2 ?
C11 C16 1.379(7) . ?
C11 C12 1.387(7) . ?
C12 C13 1.378(8) . ?
C13 C14 1.375(8) . ?
C14 C15 1.384(8) . ?
C15 C16 1.378(8) . ?
C21 C26 1.372(8) . ?
C21 C22 1.385(7) . ?
C22 C23 1.375(8) . ?
C23 C24 1.386(9) . ?
C24 C25 1.382(9) . ?
C25 C26 1.388(8) . ?
C31 C32 1.442(9) . ?
C41 C42 1.450(9) . ?
C51 C52 1.448(9) . ?
N6 C61 1.110(14) . ?
C61 C62 1.44(2) . ?
B1 F12 1.357(10) . ?
B1 F12 1.357(10) 2_556 ?
B1 F15 1.37(2) 2_556 ?
B1 F15 1.37(2) . ?
B1 F16 1.39(2) . ?
B1 F16 1.39(2) 2_556 ?
B1 F13 1.40(2) . ?
B1 F13 1.40(2) 2_556 ?
B1 F11 1.409(11) 2_556 ?
B1 F11 1.409(10) . ?
B1 F14 1.43(2) 2_556 ?
B1 F14 1.43(2) . ?
F13 F15 1.51(6) 2_556 ?
F13 F16 1.59(3) 2_556 ?
F13 F14 1.71(4) 2_556 ?
F14 F16 1.18(5) 2_556 ?
F14 F13 1.71(4) 2_556 ?
F15 F15 1.40(5) 2_556 ?
F15 F13 1.51(6) 2_556 ?
F16 F14 1.18(5) 2_556 ?
F16 F13 1.59(3) 2_556 ?
B2 F26 1.33(2) 2_656 ?
B2 F26 1.33(2) . ?
B2 F25 1.34(2) . ?
B2 F25 1.34(2) 2_656 ?
B2 F23 1.37(2) . ?
B2 F23 1.37(2) 2_656 ?
B2 F24 1.40(2) . ?
B2 F24 1.40(2) 2_656 ?
B2 F22 1.41(2) 2_656 ?
B2 F22 1.41(2) . ?
B2 F21 1.42(2) . ?
F22 F23 1.30(3) 2_656 ?
F22 F24 1.48(2) 2_656 ?
F23 F24 1.23(2) 2_656 ?
F23 F22 1.30(3) 2_656 ?
F24 F23 1.23(2) 2_656 ?
F24 F22 1.48(2) 2_656 ?
