#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007804.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_7007804
loop_
_publ_author_name
'Uzelmeier, Calvin E.'
'Smucker, Bradley W.'
'Reinheimer, Eric W.'
'Shatruk, Mikhail'
'O'Neal, Amanda W'
'Fourmigué, Marc'
'Dunbar, Kim R.'
_publ_section_title
;
 A series of complexes of the phosphorus-based TTF ligand o-P2 with the
 metal ions Fe(II), Co(II), Ni(II), Pd(II), Pt(II), and Ag(I).
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5259
_journal_page_last               5268
_journal_paper_doi               10.1039/b610659e
_journal_year                    2006
_chemical_formula_moiety
'2(C64 H52 Ni P4 S8), 4(C7 H8), C14 H16, 4(B F4)'
_chemical_formula_sum            'C170 H152 B4 F16 Ni2 P8 S16'
_chemical_formula_weight         3420.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
SHELXL-97, PLATON, and text editor.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 127.169(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   24.677(2)
_cell_length_b                   14.3220(13)
_cell_length_c                   15.4465(13)
_cell_measurement_temperature    163(2)
_cell_volume                     4350.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21449
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1181P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                2767
_reflns_number_total             4411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610659e.txt
_cod_data_source_block           nip22
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4350.2(6)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7007804
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Ni1 Ni 0.5000 0.0000 0.0000 0.0231(3) Uani 1 4 d S . .
S1 S 0.51212(6) -0.10254(9) 0.31713(9) 0.0396(3) Uani 1 1 d . . .
S2 S 0.59216(6) -0.10251(10) 0.57949(9) 0.0461(4) Uani 1 1 d . . .
P1 P 0.52266(5) -0.10760(7) 0.12451(8) 0.0268(3) Uani 1 1 d . . .
F1 F 0.7890(3) 0.0000 1.2056(4) 0.102(2) Uani 1 2 d S . .
F2 F 0.6885(3) 0.0000 1.0426(5) 0.0940(18) Uani 1 2 d S . .
F3 F 0.7824(4) 0.0280(13) 1.0586(6) 0.137(10) Uani 0.50 1 d P . .
F4 F 0.7651(5) -0.1195(7) 1.0877(8) 0.088(3) Uani 0.50 1 d P . .
C1 C 0.5159(2) -0.0467(3) 0.2200(3) 0.0324(9) Uani 1 1 d . . .
C2 C 0.5349(3) 0.0000 0.3948(4) 0.0351(14) Uani 1 2 d S . .
C3 C 0.5683(3) 0.0000 0.5030(5) 0.0380(15) Uani 1 2 d S . .
C4 C 0.6446(2) -0.0458(4) 0.7067(3) 0.0505(14) Uani 1 1 d . . .
C5 C 0.6830(3) -0.1115(6) 0.8023(4) 0.073(2) Uani 1 1 d . . .
H5A H 0.7191 -0.1425 0.8040 0.109 Uiso 1 1 calc R . .
H5B H 0.6518 -0.1585 0.7954 0.109 Uiso 1 1 calc R . .
H5C H 0.7033 -0.0761 0.8697 0.109 Uiso 1 1 calc R . .
C6 C 0.6075(2) -0.1565(3) 0.2060(3) 0.0336(10) Uani 1 1 d . . .
C7 C 0.6270(2) -0.2213(3) 0.2886(3) 0.0426(11) Uani 1 1 d . . .
H7 H 0.5952 -0.2405 0.3005 0.051 Uiso 1 1 calc R . .
C8 C 0.6922(3) -0.2569(4) 0.3524(4) 0.0536(14) Uani 1 1 d . . .
H8 H 0.7053 -0.3000 0.4087 0.064 Uiso 1 1 calc R . .
C9 C 0.7384(3) -0.2297(5) 0.3344(4) 0.0626(16) Uani 1 1 d . . .
H9 H 0.7831 -0.2547 0.3775 0.075 Uiso 1 1 calc R . .
C10 C 0.7193(3) -0.1663(5) 0.2538(4) 0.0640(17) Uani 1 1 d . . .
H10 H 0.7513 -0.1474 0.2422 0.077 Uiso 1 1 calc R . .
C11 C 0.6544(2) -0.1297(4) 0.1895(4) 0.0445(12) Uani 1 1 d . . .
H11 H 0.6419 -0.0861 0.1339 0.053 Uiso 1 1 calc R . .
C12 C 0.4651(2) -0.2040(3) 0.0856(3) 0.0360(10) Uani 1 1 d . . .
C13 C 0.4011(3) -0.1865(5) 0.0571(4) 0.0528(14) Uani 1 1 d . . .
H13 H 0.3871 -0.1244 0.0558 0.063 Uiso 1 1 calc R . .
C14 C 0.3569(3) -0.2622(7) 0.0301(5) 0.079(2) Uani 1 1 d . . .
H14 H 0.3129 -0.2511 0.0111 0.094 Uiso 1 1 calc R . .
C15 C 0.3767(5) -0.3509(6) 0.0311(6) 0.099(3) Uani 1 1 d . . .
H15 H 0.3468 -0.4017 0.0134 0.119 Uiso 1 1 calc R . .
C16 C 0.4388(5) -0.3666(5) 0.0573(7) 0.114(4) Uani 1 1 d . . .
H16 H 0.4518 -0.4287 0.0559 0.137 Uiso 1 1 calc R . .
C17 C 0.4832(3) -0.2958(4) 0.0855(5) 0.072(2) Uani 1 1 d . . .
H17 H 0.5271 -0.3091 0.1054 0.086 Uiso 1 1 calc R . .
C1P C 0.2899(9) 0.0000 0.5460(13) 0.072(9) Uani 0.50 2 d SPD A 1
H1P1 H 0.3035 -0.0645 0.5712 0.108 Uiso 0.25 1 calc PR A 1
H1P2 H 0.2791 0.0317 0.5901 0.108 Uiso 0.25 1 calc PR A 1
H1P3 H 0.3272 0.0328 0.5529 0.108 Uiso 0.25 1 calc PR A 1
C2P C 0.2299(9) 0.0000 0.4322(13) 0.053(5) Uani 0.50 2 d SPRD A 1
C3P C 0.2346(9) 0.0001(12) 0.3470(13) 0.070(9) Uani 0.50 2 d SPRD A 1
H3P H 0.2780 0.0001 0.3617 0.084 Uiso 0.50 2 calc SPR A 1
C4P C 0.1754(16) 0.0000 0.239(2) 0.068(6) Uani 0.50 2 d SPD A 1
H4P H 0.1785 0.0000 0.1808 0.081 Uiso 0.50 2 calc SPR A 1
C5P C 0.1124(11) 0.0000 0.218(2) 0.090(8) Uani 0.50 2 d SPD A 1
H5P H 0.0718 0.0000 0.1456 0.107 Uiso 0.50 2 calc SPR A 1
C6P C 0.110(3) 0.0000 0.308(5) 0.101(12) Uani 0.50 2 d SPD A 1
H6P H 0.0679 0.0000 0.2974 0.121 Uiso 0.50 2 calc SPR A 1
C7P C 0.1640(18) 0.0000 0.400(4) 0.076(9) Uani 0.50 2 d SPD A 1
H7P H 0.1599 0.0000 0.4573 0.091 Uiso 0.50 2 calc SPR A 1
C1Q C 0.1493(11) 0.0000 0.2035(14) 0.17(3) Uani 0.50 2 d SPD B 2
H1Q1 H 0.1579 0.0602 0.1837 0.256 Uiso 0.25 1 calc PR B 2
H1Q2 H 0.1002 -0.0099 0.1612 0.256 Uiso 0.25 1 calc PR B 2
H1Q3 H 0.1693 -0.0502 0.1881 0.256 Uiso 0.25 1 calc PR B 2
C2Q C 0.1810(11) 0.0000 0.3233(14) 0.061(4) Uani 0.50 2 d SPRD B 2
C3Q C 0.1340(11) 0.0000(12) 0.3468(14) 0.17(5) Uani 0.50 2 d SPRD B 2
H3Q H 0.0858 0.0001 0.2950 0.206 Uiso 0.50 2 calc SPR B 2
C4Q C 0.173(2) 0.0000 0.467(4) 0.110(13) Uani 0.50 2 d SPD B 2
H4Q H 0.1483 0.0000 0.4958 0.132 Uiso 0.50 2 calc SPR B 2
C5Q C 0.242(2) 0.0000 0.538(2) 0.105(10) Uani 0.50 2 d SPD B 2
H5Q H 0.2642 0.0000 0.6135 0.126 Uiso 0.50 2 calc SPR B 2
C6Q C 0.280(2) 0.0000 0.500(4) 0.106(15) Uani 0.50 2 d SPD B 2
H6Q H 0.3279 0.0000 0.5484 0.127 Uiso 0.50 2 calc SPR B 2
C7Q C 0.246(2) 0.0000 0.392(4) 0.090(10) Uani 0.50 2 d SPD B 2
H7Q H 0.2713 0.0000 0.3644 0.108 Uiso 0.50 2 calc SPR B 2
C1S C 0.4821(14) 0.355(2) 0.3633(16) 0.071(4) Uiso 0.25 1 d PD . .
H1S1 H 0.5201 0.3321 0.3650 0.107 Uiso 0.25 1 calc PR . .
H1S2 H 0.4671 0.4159 0.3263 0.107 Uiso 0.25 1 calc PR . .
H1S3 H 0.4443 0.3108 0.3241 0.107 Uiso 0.25 1 calc PR . .
C2S C 0.5030(9) 0.3656(10) 0.4691(10) 0.138(16) Uiso 0.25 1 d PGD . .
C3S C 0.5668(8) 0.3708(10) 0.5691(12) 0.086(5) Uiso 0.25 1 d PG . .
H3S H 0.6062 0.3788 0.5722 0.104 Uiso 0.25 1 calc PR . .
C4S C 0.5730(6) 0.3644(7) 0.6645(9) 0.051(5) Uiso 0.25 1 d PG . .
H4S H 0.6166 0.3680 0.7328 0.061 Uiso 0.25 1 calc PR . .
C5S C 0.5154(7) 0.3527(9) 0.6599(10) 0.071(4) Uiso 0.25 1 d PG . .
H5S H 0.5196 0.3482 0.7251 0.086 Uiso 0.25 1 calc PR . .
C6S C 0.4516(6) 0.3474(11) 0.5599(12) 0.064(6) Uiso 0.25 1 d PG . .
H6S H 0.4122 0.3394 0.5568 0.077 Uiso 0.25 1 calc PR . .
C7S C 0.4454(7) 0.3539(9) 0.4645(9) 0.086(5) Uiso 0.25 1 d PG . .
H7S H 0.4018 0.3503 0.3961 0.104 Uiso 0.25 1 calc PR . .
B1 B 0.7575(6) -0.0260(9) 1.0973(8) 0.062(6) Uani 0.50 1 d PG . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
P1 Ni1 P1 180.00(7) 6 2_655 ?
P1 Ni1 P1 86.20(5) 6 . ?
P1 Ni1 P1 93.80(5) 2_655 . ?
P1 Ni1 P1 93.80(5) 6 5_655 ?
P1 Ni1 P1 86.20(5) 2_655 5_655 ?
P1 Ni1 P1 180.00(7) . 5_655 ?
C1 S1 C2 92.4(2) . . ?
C3 S2 C4 95.0(2) . . ?
C12 P1 C1 101.5(2) . . ?
C12 P1 C6 106.5(2) . . ?
C1 P1 C6 104.96(19) . . ?
C12 P1 Ni1 119.94(14) . . ?
C1 P1 Ni1 105.57(14) . . ?
C6 P1 Ni1 116.35(15) . . ?
B1 F1 B1 30.8(10) . 6 ?
B1 F2 B1 30.4(11) 6 . ?
F3 F3 B1 88.5(12) 6 6 ?
F3 F3 B1 54.5(9) 6 . ?
B1 F3 B1 34.0(13) 6 . ?
F3 F3 F4 149.1(5) 6 6 ?
B1 F3 F4 60.5(11) 6 6 ?
B1 F3 F4 94.5(9) . 6 ?
B1 F4 F3 43.5(8) . 6 ?
C1 C1 S1 117.16(15) 6 . ?
C1 C1 P1 118.90(14) 6 . ?
S1 C1 P1 123.9(3) . . ?
C3 C2 S1 123.42(15) . . ?
C3 C2 S1 123.42(15) . 6 ?
S1 C2 S1 113.1(3) . 6 ?
C2 C3 S2 122.92(16) . 6 ?
C2 C3 S2 122.92(16) . . ?
S2 C3 S2 114.2(3) 6 . ?
C4 C4 C5 128.6(4) 6 . ?
C4 C4 S2 117.37(19) 6 . ?
C5 C4 S2 114.0(5) . . ?
C11 C6 C7 119.1(4) . . ?
C11 C6 P1 120.7(3) . . ?
C7 C6 P1 120.2(4) . . ?
C8 C7 C6 120.3(5) . . ?
C7 C8 C9 119.9(5) . . ?
C10 C9 C8 119.7(5) . . ?
C9 C10 C11 121.2(5) . . ?
C6 C11 C10 119.9(5) . . ?
C13 C12 C17 118.5(5) . . ?
C13 C12 P1 119.0(4) . . ?
C17 C12 P1 122.4(4) . . ?
C12 C13 C14 119.0(6) . . ?
C15 C14 C13 120.5(7) . . ?
C16 C15 C14 119.7(7) . . ?
C15 C16 C17 121.5(8) . . ?
C16 C17 C12 120.7(7) . . ?
C3P C2P C7P 114(2) . . ?
C3P C2P C1P 122.4 . . ?
C7P C2P C1P 123(2) . . ?
C2P C3P C4P 120.1(15) . . ?
C5P C4P C3P 120(2) . . ?
C4P C5P C6P 118(3) . . ?
C7P C6P C5P 118(4) . . ?
C6P C7P C2P 129(4) . . ?
C7Q C2Q C3Q 127(2) . . ?
C7Q C2Q C1Q 119(2) . . ?
C3Q C2Q C1Q 114.7 . . ?
C2Q C3Q C4Q 107.9(15) . . ?
C5Q C4Q C3Q 124(3) . . ?
C6Q C5Q C4Q 120(3) . . ?
C5Q C6Q C7Q 117(4) . . ?
C2Q C7Q C6Q 124(4) . . ?
C3S C2S C7S 120.0 . . ?
C3S C2S C1S 132.7(16) . . ?
C7S C2S C1S 106.6(17) . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C7S C6S C5S 120.0 . . ?
C6S C7S C2S 120.0 . . ?
B1 B1 F3 91.5(13) 6 6 ?
B1 B1 F3 54.5(10) 6 . ?
F3 B1 F3 36.9(17) 6 . ?
B1 B1 F4 167.4(9) 6 . ?
F3 B1 F4 76.0(14) 6 . ?
F3 B1 F4 112.9(13) . . ?
B1 B1 F1 74.6(6) 6 . ?
F3 B1 F1 125.0(12) 6 . ?
F3 B1 F1 107.9(11) . . ?
F4 B1 F1 112.0(8) . . ?
B1 B1 F2 74.8(6) 6 . ?
F3 B1 F2 123.6(9) 6 . ?
F3 B1 F2 107.0(8) . . ?
F4 B1 F2 112.6(10) . . ?
F1 B1 F2 104.0(9) . . ?
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
Ni1 P1 2.2555(10) 6 ?
Ni1 P1 2.2555(10) 2_655 ?
Ni1 P1 2.2555(10) . ?
Ni1 P1 2.2555(10) 5_655 ?
S1 C1 1.753(4) . ?
S1 C2 1.760(3) . ?
S2 C3 1.749(3) . ?
S2 C4 1.767(5) . ?
P1 C12 1.804(5) . ?
P1 C1 1.806(4) . ?
P1 C6 1.810(5) . ?
F1 B1 1.403(13) . ?
F1 B1 1.403(12) 6 ?
F2 B1 1.419(13) 6 ?
F2 B1 1.419(13) . ?
F3 F3 0.80(4) 6 ?
F3 B1 1.086(15) 6 ?
F3 B1 1.332(16) . ?
F3 F4 1.529(19) 6 ?
F4 B1 1.372(16) . ?
F4 F3 1.529(19) 6 ?
C1 C1 1.337(9) 6 ?
C2 C3 1.344(8) . ?
C2 S1 1.760(3) 6 ?
C3 S2 1.749(3) 6 ?
C4 C4 1.312(12) 6 ?
C4 C5 1.507(7) . ?
C6 C11 1.380(6) . ?
C6 C7 1.406(6) . ?
C7 C8 1.379(7) . ?
C8 C9 1.383(8) . ?
C9 C10 1.372(8) . ?
C10 C11 1.381(7) . ?
C12 C13 1.382(7) . ?
C12 C17 1.388(8) . ?
C13 C14 1.412(9) . ?
C14 C15 1.357(12) . ?
C15 C16 1.347(13) . ?
C16 C17 1.358(9) . ?
C1P C2P 1.4620 . ?
C2P C3P 1.3891 . ?
C2P C7P 1.38(3) . ?
C3P C4P 1.40(3) . ?
C4P C5P 1.38(4) . ?
C5P C6P 1.43(6) . ?
C6P C7P 1.22(8) . ?
C1Q C2Q 1.5118 . ?
C2Q C7Q 1.27(4) . ?
C2Q C3Q 1.4101 . ?
C3Q C4Q 1.49(5) . ?
C4Q C5Q 1.36(5) . ?
C5Q C6Q 1.35(5) . ?
C6Q C7Q 1.35(5) . ?
C1S C2S 1.392(16) . ?
C2S C3S 1.3900 . ?
C2S C7S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C6S C7S 1.3900 . ?
B1 B1 0.75(3) 6 ?
B1 F3 1.086(15) 6 ?
