#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:45:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180154 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/50/7105018.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_7105018
loop_
_publ_author_name
'Szymczak, Nathaniel K'
'Berben, Louise A'
'Peters, Jonas C'
_publ_section_title
;
 Redox rich dicobalt macrocycles as templates for multi-electron
 transformations.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6729
_journal_page_last               6731
_journal_paper_doi               10.1039/b913946j
_journal_year                    2009
_chemical_formula_sum            'C20 H21 B6 F12 N12 O4 Zn2'
_chemical_formula_weight         917.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.5470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0885(9)
_cell_length_b                   12.2379(10)
_cell_length_c                   22.2619(18)
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.43
_cell_volume                     3201.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  BrukerP4
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77302
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta. Cryst.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8967
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0547P)²+6.2757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                7292
_reflns_number_total             8967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913946j.txt
_cod_data_source_block           nks3-115
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.48710(2) 0.09295(2) 0.226695(13) 0.02120(8) Uani 1 1 d . . .
Zn2 Zn 0.65661(3) 0.02722(2) 0.384035(14) 0.02178(8) Uani 1 1 d . . .
N1 N 0.31422(19) 0.08263(18) 0.18818(10) 0.0229(4) Uani 1 1 d . . .
N2 N 0.42007(18) 0.01326(17) 0.29557(10) 0.0207(4) Uani 1 1 d . . .
N3 N 0.48178(19) -0.01632(18) 0.35047(10) 0.0217(4) Uani 1 1 d . . .
N4 N 0.6094(2) -0.04759(18) 0.45932(10) 0.0233(4) Uani 1 1 d . . .
N5 N 0.8074(2) -0.0599(2) 0.41347(10) 0.0248(4) Uani 1 1 d . . .
N6 N 0.69339(18) -0.03703(18) 0.30089(10) 0.0212(4) Uani 1 1 d . . .
N7 N 0.63229(18) -0.01396(17) 0.24468(10) 0.0210(4) Uani 1 1 d . . .
N8 N 0.51360(19) 0.05565(19) 0.14035(10) 0.0225(4) Uani 1 1 d . . .
C1 C 0.8479(2) -0.1167(2) 0.37444(12) 0.0239(5) Uani 1 1 d . . .
C2 C 0.7853(2) -0.1012(2) 0.30915(12) 0.0222(5) Uani 1 1 d . . .
C3 C 0.6619(2) -0.0523(2) 0.19445(12) 0.0218(5) Uani 1 1 d . . .
C4 C 0.5887(2) -0.0153(2) 0.13454(12) 0.0230(5) Uani 1 1 d . . .
C5 C 0.5141(2) -0.0993(2) 0.45035(12) 0.0230(5) Uani 1 1 d . . .
C6 C 0.4352(2) -0.0722(2) 0.39011(12) 0.0225(5) Uani 1 1 d . . .
C7 C 0.3087(2) -0.0088(2) 0.27876(12) 0.0222(5) Uani 1 1 d . . .
C8 C 0.2498(2) 0.0285(2) 0.21577(12) 0.0238(5) Uani 1 1 d . . .
C9 C 0.8173(2) -0.1481(2) 0.25831(13) 0.0270(5) Uani 1 1 d . . .
H9 H 0.8806 -0.1961 0.2640 0.032 Uiso 1 1 calc R . .
C10 C 0.7552(2) -0.1231(2) 0.20024(13) 0.0274(5) Uani 1 1 d . . .
H10 H 0.7748 -0.1529 0.1647 0.033 Uiso 1 1 calc R . .
C11 C 0.2552(2) -0.0672(2) 0.31841(13) 0.0266(5) Uani 1 1 d . . .
H11 H 0.1761 -0.0828 0.3067 0.032 Uiso 1 1 calc R . .
C12 C 0.3202(2) -0.1012(2) 0.37459(12) 0.0272(5) Uani 1 1 d . . .
H12 H 0.2878 -0.1432 0.4020 0.033 Uiso 1 1 calc R . .
C13 C 0.1295(3) -0.0020(3) 0.18846(15) 0.0357(7) Uani 1 1 d . . .
H13A H 0.1044 0.0321 0.1477 0.054 Uiso 1 1 calc R . .
H13B H 0.0814 0.0235 0.2155 0.054 Uiso 1 1 calc R . .
H13C H 0.1234 -0.0816 0.1842 0.054 Uiso 1 1 calc R . .
C14 C 0.6016(3) -0.0603(3) 0.07451(13) 0.0340(6) Uani 1 1 d . . .
H14A H 0.5281 -0.0884 0.0512 0.051 Uiso 1 1 calc R . .
H14B H 0.6575 -0.1197 0.0821 0.051 Uiso 1 1 calc R . .
H14C H 0.6276 -0.0024 0.0507 0.051 Uiso 1 1 calc R . .
C15 C 0.9458(2) -0.1926(3) 0.39323(14) 0.0311(6) Uani 1 1 d . . .
H15A H 1.0077 -0.1557 0.4225 0.047 Uiso 1 1 calc R . .
H15B H 0.9723 -0.2148 0.3567 0.047 Uiso 1 1 calc R . .
H15C H 0.9220 -0.2573 0.4129 0.047 Uiso 1 1 calc R . .
C16 C 0.4817(3) -0.1807(2) 0.49307(12) 0.0274(5) Uani 1 1 d . . .
H16A H 0.4761 -0.2534 0.4741 0.041 Uiso 1 1 calc R . .
H16B H 0.4081 -0.1605 0.5011 0.041 Uiso 1 1 calc R . .
H16C H 0.5397 -0.1817 0.5321 0.041 Uiso 1 1 calc R . .
O1 O 0.26732(17) 0.11290(17) 0.12832(9) 0.0275(4) Uani 1 1 d . . .
O2 O 0.43974(17) 0.08870(16) 0.08679(9) 0.0259(4) Uani 1 1 d . . .
O3 O 0.68616(17) -0.06708(16) 0.51422(8) 0.0262(4) Uani 1 1 d . . .
O4 O 0.86016(17) -0.07418(17) 0.47418(9) 0.0277(4) Uani 1 1 d . . .
B1 B 0.3521(3) 0.1666(3) 0.09886(15) 0.0266(6) Uani 1 1 d . . .
B2 B 0.7987(3) -0.0153(3) 0.51487(14) 0.0263(6) Uani 1 1 d . . .
B3 B 0.5761(3) 0.2527(2) 0.33177(14) 0.0243(6) Uani 1 1 d . . .
F1 F 0.29331(15) 0.20268(15) 0.04255(8) 0.0347(4) Uani 1 1 d . . .
F2 F 0.40671(15) 0.24976(13) 0.13792(8) 0.0303(3) Uani 1 1 d . . .
F3 F 0.78107(14) 0.09366(13) 0.49549(8) 0.0285(3) Uani 1 1 d . . .
F4 F 0.86296(15) -0.02375(14) 0.57421(8) 0.0322(4) Uani 1 1 d . . .
F5 F 0.46800(14) 0.23731(14) 0.34251(8) 0.0294(3) Uani 1 1 d . . .
F6 F 0.56929(16) 0.21958(16) 0.26711(9) 0.0374(4) Uani 1 1 d . . .
F7 F 0.60997(15) 0.36148(13) 0.33927(8) 0.0301(3) Uani 1 1 d . . .
F8 F 0.65896(16) 0.18456(16) 0.37576(9) 0.0389(4) Uani 1 1 d . . .
O5 O 0.8604(2) 0.2850(2) 0.41489(13) 0.0459(6) Uani 1 1 d . . .
C17 C 0.9495(3) 0.2100(3) 0.40756(19) 0.0483(9) Uani 1 1 d . . .
H17A H 0.9215 0.1642 0.3704 0.058 Uiso 1 1 calc R . .
H17B H 0.9692 0.1611 0.4439 0.058 Uiso 1 1 calc R . .
C18 C 1.0551(4) 0.2723(4) 0.4010(3) 0.0678(13) Uani 1 1 d . . .
H18A H 1.0375 0.3149 0.3627 0.102 Uiso 1 1 calc R . .
H18B H 1.1163 0.2204 0.3998 0.102 Uiso 1 1 calc R . .
H18C H 1.0796 0.3216 0.4363 0.102 Uiso 1 1 calc R . .
C19 C 0.8856(5) 0.3456(5) 0.4726(2) 0.0796(17) Uani 1 1 d D . .
C20 C 0.7895(10) 0.4026(9) 0.4865(5) 0.039(3) Uiso 0.50 1 d P . .
C20A C 0.7494(16) 0.341(2) 0.4779(10) 0.066(5) Uiso 0.25 1 d PD . .
C20B C 0.7760(15) 0.3854(11) 0.4858(9) 0.033(5) Uani 0.25 1 d P . .
B4 B 0.8618(3) 0.1706(3) 0.22287(18) 0.0357(7) Uani 1 1 d . . .
F9 F 0.9094(2) 0.08288(19) 0.25714(13) 0.0613(6) Uani 1 1 d . . .
F10 F 0.7844(5) 0.2301(6) 0.2587(3) 0.0289(14) Uiso 0.33 1 d P . .
F10A F 0.7831(6) 0.1965(6) 0.2553(4) 0.0332(16) Uiso 0.33 1 d P . .
F10B F 0.7576(6) 0.2041(6) 0.2274(4) 0.0495(16) Uiso 0.33 1 d P . .
F11 F 0.93974(17) 0.25371(17) 0.22525(11) 0.0472(5) Uani 1 1 d . . .
F12 F 0.8180(12) 0.1528(12) 0.1609(6) 0.067(4) Uiso 0.33 1 d P . .
F12A F 0.8446(8) 0.1206(8) 0.1640(4) 0.056(2) Uiso 0.33 1 d P . .
F12B F 0.7905(7) 0.1500(7) 0.1672(4) 0.042(2) Uiso 0.33 1 d P . .
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'
Zn Zn 0.2839 1.4301 '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
F6 Zn1 N1 126.70(9) . . ?
F6 Zn1 N8 115.57(8) . . ?
N1 Zn1 N8 87.87(9) . . ?
F6 Zn1 N2 105.73(8) . . ?
N1 Zn1 N2 75.69(9) . . ?
N8 Zn1 N2 137.23(9) . . ?
F6 Zn1 N7 95.31(8) . . ?
N1 Zn1 N7 137.85(9) . . ?
N8 Zn1 N7 75.04(8) . . ?
N2 Zn1 N7 91.09(8) . . ?
F8 Zn2 N5 120.55(9) . . ?
F8 Zn2 N4 121.46(8) . . ?
N5 Zn2 N4 84.69(9) . . ?
F8 Zn2 N3 104.49(8) . . ?
N5 Zn2 N3 134.75(9) . . ?
N4 Zn2 N3 74.89(8) . . ?
F8 Zn2 N6 105.73(8) . . ?
N5 Zn2 N6 75.01(8) . . ?
N4 Zn2 N6 132.54(9) . . ?
N3 Zn2 N6 89.70(8) . . ?
C8 N1 O1 116.4(2) . . ?
C8 N1 Zn1 120.04(18) . . ?
O1 N1 Zn1 122.27(16) . . ?
N3 N2 C7 121.0(2) . . ?
N3 N2 Zn1 124.20(16) . . ?
C7 N2 Zn1 114.72(17) . . ?
N2 N3 C6 121.0(2) . . ?
N2 N3 Zn2 123.47(16) . . ?
C6 N3 Zn2 115.49(18) . . ?
C5 N4 O3 116.5(2) . . ?
C5 N4 Zn2 119.35(18) . . ?
O3 N4 Zn2 122.19(16) . . ?
C1 N5 O4 115.7(2) . . ?
C1 N5 Zn2 120.32(19) . . ?
O4 N5 Zn2 123.35(16) . . ?
N7 N6 C2 121.1(2) . . ?
N7 N6 Zn2 123.54(16) . . ?
C2 N6 Zn2 115.39(17) . . ?
N6 N7 C3 121.1(2) . . ?
N6 N7 Zn1 123.72(16) . . ?
C3 N7 Zn1 115.13(17) . . ?
C4 N8 O2 116.3(2) . . ?
C4 N8 Zn1 120.58(18) . . ?
O2 N8 Zn1 122.04(16) . . ?
N5 C1 C15 123.3(3) . . ?
N5 C1 C2 113.7(2) . . ?
C15 C1 C2 123.1(2) . . ?
N6 C2 C9 120.5(2) . . ?
N6 C2 C1 115.2(2) . . ?
C9 C2 C1 124.3(2) . . ?
N7 C3 C10 120.4(2) . . ?
N7 C3 C4 115.1(2) . . ?
C10 C3 C4 124.5(2) . . ?
N8 C4 C14 124.5(3) . . ?
N8 C4 C3 113.7(2) . . ?
C14 C4 C3 121.8(2) . . ?
N4 C5 C6 113.0(2) . . ?
N4 C5 C16 126.0(3) . . ?
C6 C5 C16 121.0(2) . . ?
N3 C6 C12 120.9(2) . . ?
N3 C6 C5 115.3(2) . . ?
C12 C6 C5 123.8(2) . . ?
N2 C7 C11 120.5(2) . . ?
N2 C7 C8 115.5(2) . . ?
C11 C7 C8 124.0(2) . . ?
N1 C8 C13 125.4(3) . . ?
N1 C8 C7 113.5(2) . . ?
C13 C8 C7 121.0(2) . . ?
C10 C9 C2 118.5(2) . . ?
C9 C10 C3 118.4(2) . . ?
C12 C11 C7 118.4(3) . . ?
C11 C12 C6 118.1(2) . . ?
N1 O1 B1 112.1(2) . . ?
N8 O2 B1 112.1(2) . . ?
N4 O3 B2 111.0(2) . . ?
N5 O4 B2 110.9(2) . . ?
F1 B1 F2 113.9(2) . . ?
F1 B1 O1 106.5(2) . . ?
F2 B1 O1 108.6(2) . . ?
F1 B1 O2 106.3(2) . . ?
F2 B1 O2 108.9(2) . . ?
O1 B1 O2 112.7(2) . . ?
F4 B2 F3 112.3(2) . . ?
F4 B2 O4 107.4(2) . . ?
F3 B2 O4 109.6(2) . . ?
F4 B2 O3 106.6(2) . . ?
F3 B2 O3 109.1(2) . . ?
O4 B2 O3 111.8(2) . . ?
F7 B3 F5 111.7(2) . . ?
F7 B3 F6 109.1(2) . . ?
F5 B3 F6 106.8(2) . . ?
F7 B3 F8 108.9(2) . . ?
F5 B3 F8 109.0(2) . . ?
F6 B3 F8 111.3(2) . . ?
B3 F6 Zn1 125.08(16) . . ?
B3 F8 Zn2 126.86(17) . . ?
C19 O5 C17 114.5(3) . . ?
O5 C17 C18 110.8(3) . . ?
C20 C19 O5 115.0(6) . . ?
C20 C19 C20B 10.1(6) . . ?
O5 C19 C20B 109.1(6) . . ?
C20 C19 C20A 32.1(9) . . ?
O5 C19 C20A 92.2(9) . . ?
C20B C19 C20A 22.2(9) . . ?
C20A C20 C19 88.3(16) . . ?
C20B C20A C20 5(2) . . ?
C20B C20A C19 63(2) . . ?
C20 C20A C19 59.6(14) . . ?
C20A C20B C19 95(2) . . ?
F10B B4 F12B 73.8(5) . . ?
F10B B4 F10A 27.0(4) . . ?
F12B B4 F10A 98.9(5) . . ?
F10B B4 F9 118.4(4) . . ?
F12B B4 F9 117.3(5) . . ?
F10A B4 F9 98.2(4) . . ?
F10B B4 F12 88.7(7) . . ?
F12B B4 F12 16.4(7) . . ?
F10A B4 F12 114.7(7) . . ?
F9 B4 F12 116.7(7) . . ?
F10B B4 F11 114.5(4) . . ?
F12B B4 F11 117.0(5) . . ?
F10A B4 F11 111.4(4) . . ?
F9 B4 F11 111.4(3) . . ?
F12 B4 F11 104.8(6) . . ?
F10B B4 F12A 105.3(6) . . ?
F12B B4 F12A 31.9(6) . . ?
F10A B4 F12A 128.5(6) . . ?
F9 B4 F12A 97.4(5) . . ?
F12 B4 F12A 20.7(7) . . ?
F11 B4 F12A 107.7(5) . . ?
F10B B4 F10 29.6(4) . . ?
F12B B4 F10 103.1(5) . . ?
F10A B4 F10 14.8(4) . . ?
F9 B4 F10 108.0(4) . . ?
F12 B4 F10 117.1(7) . . ?
F11 B4 F10 97.1(4) . . ?
F12A B4 F10 134.8(5) . . ?
F10B F10 B4 60.9(7) . . ?
F10B F10A B4 75.7(10) . . ?
F10A F10B F10 33.1(9) . . ?
F10A F10B B4 77.3(10) . . ?
F10 F10B B4 89.4(8) . . ?
F10A F10B F12B 126.4(13) . . ?
F10 F10B F12B 141.8(9) . . ?
B4 F10B F12B 53.3(4) . . ?
F12A F12 B4 84(2) . . ?
F12 F12A F12B 27(2) . . ?
F12 F12A B4 75(2) . . ?
F12B F12A B4 69.8(8) . . ?
F12A F12B B4 78.4(9) . . ?
F12A F12B F10B 130.4(10) . . ?
B4 F12B F10B 52.9(4) . . ?
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
Zn1 F6 1.944(2) . ?
Zn1 N1 2.069(2) . ?
Zn1 N8 2.072(2) . ?
Zn1 N2 2.131(2) . ?
Zn1 N7 2.150(2) . ?
Zn2 F8 1.935(2) . ?
Zn2 N5 2.080(2) . ?
Zn2 N4 2.103(2) . ?
Zn2 N3 2.137(2) . ?
Zn2 N6 2.151(2) . ?
N1 C8 1.284(3) . ?
N1 O1 1.371(3) . ?
N2 N3 1.324(3) . ?
N2 C7 1.337(3) . ?
N3 C6 1.340(3) . ?
N4 C5 1.288(4) . ?
N4 O3 1.371(3) . ?
N5 C1 1.295(3) . ?
N5 O4 1.364(3) . ?
N6 N7 1.326(3) . ?
N6 C2 1.337(3) . ?
N7 C3 1.336(3) . ?
N8 C4 1.284(3) . ?
N8 O2 1.372(3) . ?
C1 C15 1.485(4) . ?
C1 C2 1.485(4) . ?
C2 C9 1.402(4) . ?
C3 C10 1.405(4) . ?
C3 C4 1.488(4) . ?
C4 C14 1.487(4) . ?
C5 C6 1.489(4) . ?
C5 C16 1.491(4) . ?
C6 C12 1.397(4) . ?
C7 C11 1.405(3) . ?
C7 C8 1.488(4) . ?
C8 C13 1.486(4) . ?
C9 C10 1.368(4) . ?
C11 C12 1.377(4) . ?
O1 B1 1.492(4) . ?
O2 B1 1.496(4) . ?
O3 B2 1.498(4) . ?
O4 B2 1.486(4) . ?
B1 F1 1.362(4) . ?
B1 F2 1.399(4) . ?
B2 F4 1.370(3) . ?
B2 F3 1.402(4) . ?
B3 F7 1.391(3) . ?
B3 F5 1.395(3) . ?
B3 F6 1.479(4) . ?
B3 F8 1.483(4) . ?
O5 C19 1.453(6) . ?
O5 C17 1.453(4) . ?
C17 C18 1.524(6) . ?
C19 C20 1.450(13) . ?
C19 C20B 1.505(19) . ?
C19 C20A 1.680(19) . ?
C20 C20A 0.89(2) . ?
C20A C20B 0.64(2) . ?
B4 F10B 1.351(8) . ?
B4 F12B 1.358(9) . ?
B4 F10A 1.360(8) . ?
B4 F9 1.364(5) . ?
B4 F12 1.374(14) . ?
B4 F11 1.379(4) . ?
B4 F12A 1.417(10) . ?
B4 F10 1.545(7) . ?
F10 F10B 0.765(9) . ?
F10A F10B 0.633(9) . ?
F10B F12B 1.627(11) . ?
F12 F12A 0.503(17) . ?
F12A F12B 0.764(13) . ?
