#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/00/2220047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220047
loop_
_publ_author_name
'Harding, David J.'
'Harding, Phimphaka'
'Adams, Harry'
_publ_section_title
;
 Tris(phenanthroline-κ²N,N')cobalt(II)
 tetrafluoridoborate acetonitrile solvate
;
_journal_coeditor_code           AT2665
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1538
_journal_paper_doi               10.1107/S1600536808036611
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C12 H8 N2)3] (B F4)2, C2 H3 N'
_chemical_formula_moiety         'C36 H24 Co N6 2+, 2(B F4 -), C2 H3 N'
_chemical_formula_sum            'C38 H27 B2 Co F8 N7'
_chemical_formula_weight         814.22
_chemical_name_systematic
;
Tris(phenanthroline-κ²N,N')cobalt(II) tetrafluoridoborate acetonitrile
solvate
;
_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                 107.3610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0443(2)
_cell_length_b                   9.36230(10)
_cell_length_c                   22.0702(2)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.37
_cell_volume                     3558.60(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56541
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.8399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.955
_refine_diff_density_min         -0.937
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1194P)²+14.1582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                5268
_reflns_number_total             6276
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2665.cif
_cod_data_source_block           I
_cod_original_cell_volume        3558.60(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220047
_cod_database_fobs_code          2220047
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Co Co1 0.22845(3) 0.04969(6) 0.47231(3) 0.0198(2) Uani d . 1
N N1 0.1221(2) -0.0494(4) 0.47236(17) 0.0223(8) Uani d . 1
N N2 0.1549(2) 0.1052(4) 0.38050(17) 0.0233(8) Uani d . 1
N N3 0.2689(2) -0.1362(4) 0.43523(17) 0.0235(8) Uani d . 1
N N4 0.3331(2) 0.1259(4) 0.45860(17) 0.0232(8) Uani d . 1
N N5 0.2832(2) 0.0047(4) 0.57022(17) 0.0235(8) Uani d . 1
N N6 0.20568(19) 0.2398(4) 0.51664(17) 0.0216(8) Uani d . 1
C C1 0.1066(3) -0.1261(5) 0.5179(2) 0.0252(9) Uani d . 1
H H1 0.1448 -0.1343 0.5568 0.030 Uiso calc R 1
C C2 0.0356(3) -0.1949(5) 0.5099(2) 0.0289(10) Uani d . 1
H H2 0.0267 -0.2474 0.5428 0.035 Uiso calc R 1
C C3 -0.0204(3) -0.1836(5) 0.4530(2) 0.0313(11) Uani d . 1
H H3 -0.0675 -0.2307 0.4465 0.038 Uiso calc R 1
C C4 -0.0075(2) -0.1013(5) 0.4041(2) 0.0278(10) Uani d . 1
C C5 -0.0641(3) -0.0811(6) 0.3436(2) 0.0339(11) Uani d . 1
H H5 -0.1121 -0.1258 0.3351 0.041 Uiso calc R 1
C C6 -0.0489(3) 0.0016(6) 0.2988(2) 0.0365(12) Uani d . 1
H H6 -0.0872 0.0154 0.2604 0.044 Uiso calc R 1
C C7 0.0253(3) 0.0685(5) 0.3093(2) 0.0289(10) Uani d . 1
C C8 0.0446(3) 0.1556(6) 0.2640(2) 0.0348(11) Uani d . 1
H H8 0.0081 0.1739 0.2250 0.042 Uiso calc R 1
C C9 0.1171(3) 0.2124(6) 0.2777(2) 0.0349(11) Uani d . 1
H H9 0.1303 0.2701 0.2482 0.042 Uiso calc R 1
C C10 0.1712(3) 0.1839(5) 0.3359(2) 0.0290(10) Uani d . 1
H H10 0.2210 0.2213 0.3440 0.035 Uiso calc R 1
C C11 0.0829(2) 0.0478(5) 0.3671(2) 0.0237(9) Uani d . 1
C C12 0.0656(2) -0.0368(5) 0.4164(2) 0.0234(9) Uani d . 1
C C13 0.2350(3) -0.2627(5) 0.4210(2) 0.0312(10) Uani d . 1
H H13 0.1877 -0.2785 0.4288 0.037 Uiso calc R 1
C C14 0.2679(3) -0.3736(5) 0.3948(2) 0.0379(12) Uani d . 1
H H14 0.2419 -0.4600 0.3843 0.046 Uiso calc R 1
C C15 0.3377(3) -0.3543(6) 0.3847(2) 0.0375(12) Uani d . 1
H H15 0.3605 -0.4282 0.3685 0.045 Uiso calc R 1
C C16 0.3749(3) -0.2222(5) 0.3990(2) 0.0319(11) Uani d . 1
C C17 0.4484(3) -0.1899(7) 0.3889(2) 0.0408(13) Uani d . 1
H H17 0.4745 -0.2613 0.3742 0.049 Uiso calc R 1
C C18 0.4802(3) -0.0585(7) 0.4003(3) 0.0430(14) Uani d . 1
H H18 0.5273 -0.0409 0.3927 0.052 Uiso calc R 1
C C19 0.4429(3) 0.0541(6) 0.4237(2) 0.0331(11) Uani d . 1
C C20 0.4724(3) 0.1939(6) 0.4353(2) 0.0393(12) Uani d . 1
H H20 0.5186 0.2180 0.4274 0.047 Uiso calc R 1
C C21 0.4328(3) 0.2934(6) 0.4580(2) 0.0374(12) Uani d . 1
H H21 0.4521 0.3859 0.4659 0.045 Uiso calc R 1
C C22 0.3631(3) 0.2568(5) 0.4695(2) 0.0288(10) Uani d . 1
H H22 0.3368 0.3261 0.4852 0.035 Uiso calc R 1
C C23 0.3720(2) 0.0255(5) 0.4363(2) 0.0242(9) Uani d . 1
C C24 0.3377(2) -0.1148(5) 0.42359(19) 0.0238(9) Uani d . 1
C C25 0.3210(3) -0.1131(5) 0.5963(2) 0.0315(10) Uani d . 1
H H25 0.3253 -0.1884 0.5701 0.038 Uiso calc R 1
C C26 0.3545(3) -0.1271(7) 0.6623(3) 0.0437(14) Uani d . 1
H H26 0.3812 -0.2099 0.6792 0.052 Uiso calc R 1
C C27 0.3477(3) -0.0184(7) 0.7013(3) 0.0437(14) Uani d . 1
H H27 0.3696 -0.0269 0.7450 0.052 Uiso calc R 1
C C28 0.3075(3) 0.1062(6) 0.6756(2) 0.0333(11) Uani d . 1
C C29 0.2966(3) 0.2253(6) 0.7135(2) 0.0405(13) Uani d . 1
H H29 0.3175 0.2215 0.7574 0.049 Uiso calc R 1
C C30 0.2569(3) 0.3414(6) 0.6863(2) 0.0383(12) Uani d . 1
H H30 0.2506 0.4167 0.7118 0.046 Uiso calc R 1
C C31 0.2242(3) 0.3520(5) 0.6191(2) 0.0301(10) Uani d . 1
C C32 0.1828(3) 0.4708(5) 0.5884(3) 0.0370(12) Uani d . 1
H H32 0.1749 0.5486 0.6120 0.044 Uiso calc R 1
C C33 0.1537(3) 0.4724(5) 0.5234(3) 0.0369(12) Uani d . 1
H H33 0.1258 0.5507 0.5025 0.044 Uiso calc R 1
C C34 0.1667(3) 0.3550(5) 0.4893(2) 0.0271(10) Uani d . 1
H H34 0.1471 0.3572 0.4452 0.033 Uiso calc R 1
C C35 0.2344(2) 0.2377(5) 0.5808(2) 0.0235(9) Uani d . 1
C C36 0.2759(2) 0.1130(5) 0.6095(2) 0.0244(9) Uani d . 1
B B1 0.5917(3) 0.4996(7) 0.3923(3) 0.0366(13) Uani d . 1
B B2 0.4925(4) 1.0025(7) 0.1490(4) 0.0475(17) Uani d . 1
F F1 0.5174(3) 0.4621(5) 0.3646(2) 0.0922(17) Uani d . 1
F F2 0.6209(3) 0.4429(4) 0.45093(17) 0.0689(12) Uani d . 1
F F3 0.60229(15) 0.6448(3) 0.39024(15) 0.0399(7) Uani d . 1
F F4 0.6351(3) 0.4370(5) 0.3547(2) 0.0865(15) Uani d . 1
F F5 0.4886(3) 0.9846(5) 0.2141(2) 0.0738(12) Uani d . 1
F F6 0.5557(2) 1.0845(4) 0.15558(16) 0.0625(11) Uani d . 1
F F7 0.4259(2) 1.0742(5) 0.1195(2) 0.0742(13) Uani d . 1
F F8 0.4948(3) 0.8703(4) 0.1273(2) 0.0852(14) Uani d . 1
C C1S 0.9015(5) 0.2643(9) 0.7541(3) 0.079(2) Uani d . 1
H H1S1 0.8986 0.3610 0.7677 0.118 Uiso calc R 1
H H1S2 0.9017 0.2640 0.7106 0.118 Uiso calc R 1
H H1S3 0.9482 0.2205 0.7802 0.118 Uiso calc R 1
C C2S 0.8353(5) 0.1856(8) 0.7595(4) 0.072(2) Uani d . 1
N N1S 0.7831(5) 0.1217(10) 0.7631(4) 0.098(2) Uiso d . 1
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'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 '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_publ_flag
N4 Co1 N2 96.35(14) ?
N4 Co1 N6 94.96(14) ?
N2 Co1 N6 94.71(14) ?
N4 Co1 N1 170.19(14) ?
N2 Co1 N1 78.55(14) y
N6 Co1 N1 93.82(13) ?
N4 Co1 N5 92.75(13) ?
N2 Co1 N5 168.89(14) ?
N6 Co1 N5 78.11(14) y
N1 Co1 N5 93.34(14) ?
N4 Co1 N3 78.43(14) y
N2 Co1 N3 91.24(14) ?
N6 Co1 N3 171.57(13) ?
N1 Co1 N3 93.21(13) ?
N5 Co1 N3 96.84(14) ?
C1 N1 C12 117.8(4) ?
C1 N1 Co1 128.9(3) ?
C12 N1 Co1 113.2(3) ?
C10 N2 C11 117.9(4) ?
C10 N2 Co1 128.8(3) ?
C11 N2 Co1 113.3(3) ?
C13 N3 C24 118.1(4) ?
C13 N3 Co1 129.0(3) ?
C24 N3 Co1 112.9(3) ?
C22 N4 C23 118.6(4) ?
C22 N4 Co1 127.9(3) ?
C23 N4 Co1 113.5(3) ?
C25 N5 C36 118.2(4) ?
C25 N5 Co1 128.6(3) ?
C36 N5 Co1 113.2(3) ?
C34 N6 C35 118.1(4) ?
C34 N6 Co1 128.1(3) ?
C35 N6 Co1 113.7(3) ?
N1 C1 C2 123.0(4) ?
N1 C1 H1 118.5 ?
C2 C1 H1 118.5 ?
C3 C2 C1 118.7(4) ?
C3 C2 H2 120.6 ?
C1 C2 H2 120.6 ?
C2 C3 C4 120.4(4) ?
C2 C3 H3 119.8 ?
C4 C3 H3 119.8 ?
C3 C4 C12 116.9(4) ?
C3 C4 C5 123.7(4) ?
C12 C4 C5 119.4(4) ?
C6 C5 C4 121.1(4) ?
C6 C5 H5 119.5 ?
C4 C5 H5 119.5 ?
C5 C6 C7 121.2(4) ?
C5 C6 H6 119.4 ?
C7 C6 H6 119.4 ?
C11 C7 C8 116.9(4) ?
C11 C7 C6 119.3(4) ?
C8 C7 C6 123.7(4) ?
C9 C8 C7 119.5(4) ?
C9 C8 H8 120.2 ?
C7 C8 H8 120.2 ?
C8 C9 C10 119.7(5) ?
C8 C9 H9 120.1 ?
C10 C9 H9 120.1 ?
N2 C10 C9 122.7(4) ?
N2 C10 H10 118.6 ?
C9 C10 H10 118.6 ?
N2 C11 C7 123.1(4) ?
N2 C11 C12 117.4(4) ?
C7 C11 C12 119.5(4) ?
N1 C12 C4 123.2(4) ?
N1 C12 C11 117.4(4) ?
C4 C12 C11 119.4(4) ?
N3 C13 C14 122.3(5) ?
N3 C13 H13 118.8 ?
C14 C13 H13 118.8 ?
C15 C14 C13 119.9(5) ?
C15 C14 H14 120.1 ?
C13 C14 H14 120.1 ?
C14 C15 C16 119.3(5) ?
C14 C15 H15 120.4 ?
C16 C15 H15 120.4 ?
C15 C16 C24 117.8(4) ?
C15 C16 C17 123.6(5) ?
C24 C16 C17 118.5(5) ?
C18 C17 C16 121.5(5) ?
C18 C17 H17 119.3 ?
C16 C17 H17 119.3 ?
C17 C18 C19 121.4(5) ?
C17 C18 H18 119.3 ?
C19 C18 H18 119.3 ?
C20 C19 C23 117.1(5) ?
C20 C19 C18 124.0(5) ?
C23 C19 C18 118.9(5) ?
C21 C20 C19 119.6(4) ?
C21 C20 H20 120.2 ?
C19 C20 H20 120.2 ?
C20 C21 C22 120.0(5) ?
C20 C21 H21 120.0 ?
C22 C21 H21 120.0 ?
N4 C22 C21 122.1(5) ?
N4 C22 H22 118.9 ?
C21 C22 H22 118.9 ?
N4 C23 C19 122.6(4) ?
N4 C23 C24 117.7(4) ?
C19 C23 C24 119.7(4) ?
N3 C24 C16 122.6(4) ?
N3 C24 C23 117.5(4) ?
C16 C24 C23 119.9(4) ?
N5 C25 C26 122.1(5) ?
N5 C25 H25 119.0 ?
C26 C25 H25 119.0 ?
C27 C26 C25 119.5(5) ?
C27 C26 H26 120.2 ?
C25 C26 H26 120.2 ?
C26 C27 C28 120.0(5) ?
C26 C27 H27 120.0 ?
C28 C27 H27 120.0 ?
C36 C28 C27 117.4(5) ?
C36 C28 C29 119.1(5) ?
C27 C28 C29 123.6(5) ?
C30 C29 C28 120.9(5) ?
C30 C29 H29 119.5 ?
C28 C29 H29 119.5 ?
C29 C30 C31 121.4(5) ?
C29 C30 H30 119.3 ?
C31 C30 H30 119.3 ?
C32 C31 C35 117.5(4) ?
C32 C31 C30 123.6(5) ?
C35 C31 C30 118.8(5) ?
C33 C32 C31 119.8(4) ?
C33 C32 H32 120.1 ?
C31 C32 H32 120.1 ?
C32 C33 C34 119.0(5) ?
C32 C33 H33 120.5 ?
C34 C33 H33 120.5 ?
N6 C34 C33 123.1(4) ?
N6 C34 H34 118.4 ?
C33 C34 H34 118.4 ?
N6 C35 C31 122.5(4) ?
N6 C35 C36 117.5(4) ?
C31 C35 C36 120.0(4) ?
N5 C36 C28 122.8(4) ?
N5 C36 C35 117.5(4) ?
C28 C36 C35 119.7(4) ?
F1 B1 F2 112.6(5) ?
F1 B1 F3 111.9(5) ?
F2 B1 F3 113.7(5) ?
F1 B1 F4 105.9(5) ?
F2 B1 F4 105.7(5) ?
F3 B1 F4 106.3(4) ?
F8 B2 F6 116.8(6) ?
F8 B2 F7 113.9(5) ?
F6 B2 F7 111.6(5) ?
F8 B2 F5 105.2(5) ?
F6 B2 F5 104.2(5) ?
F7 B2 F5 103.5(6) ?
C2S C1S H1S1 109.5 ?
C2S C1S H1S2 109.5 ?
H1S1 C1S H1S2 109.5 ?
C2S C1S H1S3 109.5 ?
H1S1 C1S H1S3 109.5 ?
H1S2 C1S H1S3 109.5 ?
N1S C2S C1S 178.8(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N4 2.123(4) y
Co1 N2 2.129(4) y
Co1 N6 2.129(4) y
Co1 N1 2.131(3) y
Co1 N5 2.133(4) y
Co1 N3 2.142(4) y
N1 C1 1.331(6) ?
N1 C12 1.353(6) ?
N2 C10 1.331(6) ?
N2 C11 1.355(6) ?
N3 C13 1.327(6) ?
N3 C24 1.355(6) ?
N4 C22 1.332(6) ?
N4 C23 1.351(6) ?
N5 C25 1.334(6) ?
N5 C36 1.366(6) ?
N6 C34 1.331(6) ?
N6 C35 1.356(6) ?
C1 C2 1.398(6) ?
C1 H1 0.9300 ?
C2 C3 1.361(7) ?
C2 H2 0.9300 ?
C3 C4 1.400(7) ?
C3 H3 0.9300 ?
C4 C12 1.401(6) ?
C4 C5 1.432(7) ?
C5 C6 1.346(8) ?
C5 H5 0.9300 ?
C6 C7 1.432(7) ?
C6 H6 0.9300 ?
C7 C11 1.399(6) ?
C7 C8 1.413(7) ?
C8 C9 1.359(7) ?
C8 H8 0.9300 ?
C9 C10 1.388(7) ?
C9 H9 0.9300 ?
C10 H10 0.9300 ?
C11 C12 1.451(6) ?
C13 C14 1.405(7) ?
C13 H13 0.9300 ?
C14 C15 1.353(8) ?
C14 H14 0.9300 ?
C15 C16 1.398(8) ?
C15 H15 0.9300 ?
C16 C24 1.405(6) ?
C16 C17 1.440(7) ?
C17 C18 1.349(8) ?
C17 H17 0.9300 ?
C18 C19 1.428(8) ?
C18 H18 0.9300 ?
C19 C20 1.407(8) ?
C19 C23 1.413(6) ?
C20 C21 1.357(8) ?
C20 H20 0.9300 ?
C21 C22 1.398(7) ?
C21 H21 0.9300 ?
C22 H22 0.9300 ?
C23 C24 1.444(7) ?
C25 C26 1.406(7) ?
C25 H25 0.9300 ?
C26 C27 1.362(9) ?
C26 H26 0.9300 ?
C27 C28 1.401(8) ?
C27 H27 0.9300 ?
C28 C36 1.400(6) ?
C28 C29 1.441(8) ?
C29 C30 1.342(8) ?
C29 H29 0.9300 ?
C30 C31 1.428(7) ?
C30 H30 0.9300 ?
C31 C32 1.396(7) ?
C31 C35 1.409(6) ?
C32 C33 1.373(8) ?
C32 H32 0.9300 ?
C33 C34 1.392(7) ?
C33 H33 0.9300 ?
C34 H34 0.9300 ?
C35 C36 1.429(6) ?
B1 F1 1.344(7) ?
B1 F2 1.351(7) ?
B1 F3 1.376(7) ?
B1 F4 1.426(8) ?
B2 F8 1.333(8) ?
B2 F6 1.346(7) ?
B2 F7 1.360(7) ?
B2 F5 1.468(9) ?
C1S C2S 1.438(12) ?
C1S H1S1 0.9600 ?
C1S H1S2 0.9600 ?
C1S H1S3 0.9600 ?
C2S N1S 1.139(11) ?
