#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/68/4116843.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_4116843
loop_
_publ_author_name
'Satoru Karasawa'
'Yoko Sano'
'Takeyuki Akita'
'Noboru Koga'
'Tetsuji Itoh'
'Hiizu Iwamura'
'Pierre Rabu'
'Marc Drillon'
_publ_section_title
;
 Photochemical Formation of Ferrimagnetic Chains from a Pair of Polymeric
 Complexes Made of Octahedral Bis(hexafluoroacetylacetonato)manganese(II)
 with Diazodi(4-pyridyl)methane in the Cis and Trans Configurations as
 Repeating Units
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10080
_journal_page_last               10087
_journal_paper_doi               10.1021/ja981293n
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         'C21 H10 F12 N4 Mn O4 '
_chemical_formula_sum            'C21 H10 F12 Mn N4 O4'
_chemical_formula_weight         665.25
_chemical_name_common            cis-complex
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Sat Apr 18 10:46:10 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.792(2)
_cell_length_b                   18.511(5)
_cell_length_c                   13.358(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     5389(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    MULTAN88
_diffrn_ambient_temperature      173.2
_diffrn_measurement_device       'Rigaku RAXISIV'
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.077
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2632.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.154
_refine_ls_goodness_of_fit_obs   2.559
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     380
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_obs          0.0616
_refine_ls_shift/esd_max         0.2970
_refine_ls_shift/esd_mean        0.0500
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00010|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0716
_refine_ls_wR_factor_obs         0.0615
_reflns_number_observed          2276
_reflns_number_total             4146
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja981293n.cif
_cod_data_source_block           complex-a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00010|Fo|^2^]' 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) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5388(3)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C21 H10 F12 N4 Mn O4 '
_cod_database_code               4116843
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y, +z'
'1/2+x,1/2-y, -z'
-x,1/2+y,1/2-z
'1/2-x, -y,1/2+z'
'-x, -y, -z'
'1/2-x,1/2+y, +z'
+x,1/2-y,1/2+z
'1/2+x, +y,1/2-z'
loop_
_atom_site_label
_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_calc_flag
_atom_site_occupancy
Mn 0.74766(7) 0.76298(5) 0.63565(9) 0.0312(3) Uani d 1.00
F1 0.6612(4) 0.9904(4) 0.5280(6) 0.131(4) Uani d 1.00
F2 0.6259(4) 0.9177(4) 0.4268(5) 0.097(3) Uani d 1.00
F3 0.5717(4) 0.9636(5) 0.5430(7) 0.186(5) Uani d 1.00
F4 0.5381(3) 0.8315(3) 0.8406(5) 0.093(2) Uani d 1.00
F5 0.5979(3) 0.7522(3) 0.8951(4) 0.073(2) Uani d 1.00
F6 0.5412(3) 0.7242(4) 0.7764(5) 0.102(3) Uani d 1.00
F7 0.8551(7) 0.9885(4) 0.7470(7) 0.236(6) Uani d 1.00
F8 0.8589(3) 0.9124(4) 0.8600(5) 0.085(2) Uani d 1.00
F9 0.9347(4) 0.9284(6) 0.7744(7) 0.186(5) Uani d 1.00
F10 0.9613(2) 0.8362(3) 0.4433(4) 0.066(2) Uani d 1.00
F11 0.9563(2) 0.7275(3) 0.4967(4) 0.070(2) Uani d 1.00
F12 0.8967(2) 0.7628(3) 0.3760(4) 0.057(2) Uani d 1.00
O1 0.6958(3) 0.8490(3) 0.5654(5) 0.047(2) Uani d 1.00
O2 0.6717(2) 0.7634(3) 0.7389(4) 0.034(2) Uani d 1.00
O3 0.8004(3) 0.8450(3) 0.7146(5) 0.042(2) Uani d 1.00
O4 0.8242(2) 0.7687(3) 0.5332(4) 0.035(2) Uani d 1.00
N1 0.7936(3) 0.3252(4) 1.0425(6) 0.038(2) Uani d 1.00
N2 0.7920(3) 0.6747(4) 0.7255(6) 0.036(2) Uani d 1.00
N3 0.9372(3) 0.5010(4) 0.8831(6) 0.043(2) Uani d 1.00
N4 0.9890(3) 0.5018(4) 0.8870(7) 0.059(2) Uani d 1.00
C1 0.8495(4) 0.3551(6) 1.0729(8) 0.054(3) Uani d 1.00
C2 0.8732(4) 0.4120(5) 1.0243(7) 0.041(3) Uani d 1.00
C3 0.8474(4) 0.4415(5) 0.9399(7) 0.032(3) Uani d 1.00
C4 0.7926(4) 0.4097(4) 0.9061(7) 0.041(3) Uani d 1.00
C5 0.7688(3) 0.3522(4) 0.9600(7) 0.030(2) Uani d 1.00
C6 0.8769(3) 0.5008(4) 0.8856(7) 0.034(2) Uani d 1.00
C7 0.8419(5) 0.6450(5) 0.6958(7) 0.043(3) Uani d 1.00
C8 0.8755(5) 0.5881(5) 0.7423(8) 0.051(3) Uani d 1.00
C9 0.8464(4) 0.5578(4) 0.8271(7) 0.034(3) Uani d 1.00
C10 0.7903(4) 0.5853(4) 0.8571(7) 0.040(3) Uani d 1.00
C11 0.7647(4) 0.6434(5) 0.8066(7) 0.047(3) Uani d 1.00
C12 0.6214(7) 0.9348(8) 0.521(1) 0.087(6) Uani d 1.00
C13 0.6433(5) 0.8740(5) 0.5878(8) 0.052(4) Uani d 1.00
C14 0.6081(5) 0.8531(5) 0.6679(8) 0.057(3) Uani d 1.00
C15 0.6226(5) 0.7997(4) 0.7343(7) 0.042(3) Uani d 1.00
C16 0.5742(4) 0.7764(6) 0.8115(8) 0.048(3) Uani d 1.00
C17 0.8723(7) 0.9288(8) 0.769(1) 0.082(5) Uani d 1.00
C18 0.8496(4) 0.8700(5) 0.6925(8) 0.042(3) Uani d 1.00
C19 0.8898(4) 0.8542(5) 0.6115(7) 0.046(3) Uani d 1.00
C20 0.8741(4) 0.8034(4) 0.5401(6) 0.030(2) Uani d 1.00
C21 0.9211(4) 0.7830(5) 0.4628(8) 0.048(3) Uani d 1.00
H1 0.8709 0.3349 1.1284 0.0645 Uiso calc 1.00
H2 0.9097 0.4331 1.0498 0.0493 Uiso calc 1.00
H3 0.7724 0.4271 0.8478 0.0495 Uiso calc 1.00
H4 0.7321 0.3306 0.9360 0.0364 Uiso calc 1.00
H5 0.8586 0.6631 0.6350 0.0513 Uiso calc 1.00
H6 0.9142 0.5719 0.7184 0.0617 Uiso calc 1.00
H7 0.7693 0.5644 0.9124 0.0472 Uiso calc 1.00
H8 0.7266 0.6622 0.8295 0.0562 Uiso calc 1.00
H9 0.5704 0.8779 0.6777 0.0682 Uiso calc 1.00
H10 0.9280 0.8788 0.6066 0.0554 Uiso calc 1.00
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 168 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 80 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 32 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 32 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F 0 96 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Mn 0 8 0.337 0.728
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_reflns_number
4146
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Mn O(2) 82.8(2) 1_555 1_555 1_555 yes
O(1) Mn O(3) 88.5(2) 1_555 1_555 1_555 yes
O(1) Mn O(4) 95.3(2) 1_555 1_555 1_555 yes
O(1) Mn N(1) 94.9(2) 1_555 1_555 4_664 yes
O(1) Mn N(2) 172.2(3) 1_555 1_555 1_555 yes
O(2) Mn O(3) 95.4(2) 1_555 1_555 1_555 yes
O(2) Mn O(4) 177.0(2) 1_555 1_555 1_555 yes
O(2) Mn N(1) 92.9(3) 1_555 1_555 4_664 yes
O(2) Mn N(2) 89.5(2) 1_555 1_555 1_555 yes
O(3) Mn O(4) 82.2(2) 1_555 1_555 1_555 yes
O(3) Mn N(1) 171.5(3) 1_555 1_555 4_664 yes
O(3) Mn N(2) 91.2(2) 1_555 1_555 1_555 yes
O(4) Mn N(1) 89.6(2) 1_555 1_555 4_664 yes
O(4) Mn N(2) 92.4(2) 1_555 1_555 1_555 yes
N(1) Mn N(2) 86.5(2) 4_664 1_555 1_555 yes
Mn O(1) C(13) 129.5(6) 1_555 1_555 1_555 yes
Mn O(2) C(15) 128.3(6) 1_555 1_555 1_555 yes
Mn O(3) C(18) 128.2(6) 1_555 1_555 1_555 yes
Mn O(4) C(20) 129.9(5) 1_555 1_555 1_555 yes
Mn N(1) C(1) 118.5(6) 4_665 1_555 1_555 yes
Mn N(1) C(5) 125.0(6) 4_665 1_555 1_555 yes
C(1) N(1) C(5) 116.6(7) 1_555 1_555 1_555 yes
Mn N(2) C(7) 120.8(6) 1_555 1_555 1_555 yes
Mn N(2) C(11) 123.0(6) 1_555 1_555 1_555 yes
C(7) N(2) C(11) 115.7(8) 1_555 1_555 1_555 yes
N(4) N(3) C(6) 175(1) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 120.4(9) 1_555 1_555 1_555 yes
N(1) C(1) H(1) 119.8(9) 1_555 1_555 1_555 no
C(2) C(1) H(1) 119.9(10) 1_555 1_555 1_555 no
C(1) C(2) C(3) 123.5(8) 1_555 1_555 1_555 yes
C(1) C(2) H(2) 118.2(9) 1_555 1_555 1_555 no
C(3) C(2) H(2) 118.3(9) 1_555 1_555 1_555 no
C(2) C(3) C(4) 116.4(8) 1_555 1_555 1_555 yes
C(2) C(3) C(6) 121.6(8) 1_555 1_555 1_555 yes
C(4) C(3) C(6) 121.9(8) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 118.3(8) 1_555 1_555 1_555 yes
C(3) C(4) H(3) 120.9(9) 1_555 1_555 1_555 no
C(5) C(4) H(3) 120.9(9) 1_555 1_555 1_555 no
N(1) C(5) C(4) 124.7(7) 1_555 1_555 1_555 yes
N(1) C(5) H(4) 117.7(8) 1_555 1_555 1_555 no
C(4) C(5) H(4) 117.6(8) 1_555 1_555 1_555 no
N(3) C(6) C(3) 117.1(7) 1_555 1_555 1_555 yes
N(3) C(6) C(9) 115.9(7) 1_555 1_555 1_555 yes
C(3) C(6) C(9) 126.9(6) 1_555 1_555 1_555 yes
N(2) C(7) C(8) 128.2(9) 1_555 1_555 1_555 yes
N(2) C(7) H(5) 115.9(9) 1_555 1_555 1_555 no
C(8) C(7) H(5) 115.9(10) 1_555 1_555 1_555 no
C(7) C(8) C(9) 114.3(9) 1_555 1_555 1_555 yes
C(7) C(8) H(6) 122.9(10) 1_555 1_555 1_555 no
C(9) C(8) H(6) 122.8(10) 1_555 1_555 1_555 no
C(6) C(9) C(8) 120.4(8) 1_555 1_555 1_555 yes
C(6) C(9) C(10) 120.6(8) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 118.9(8) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 120.0(8) 1_555 1_555 1_555 yes
C(9) C(10) H(7) 120.0(8) 1_555 1_555 1_555 no
C(11) C(10) H(7) 120.0(8) 1_555 1_555 1_555 no
N(2) C(11) C(10) 122.6(8) 1_555 1_555 1_555 yes
N(2) C(11) H(8) 118.8(9) 1_555 1_555 1_555 no
C(10) C(11) H(8) 118.6(9) 1_555 1_555 1_555 no
F(1) C(12) F(2) 101(1) 1_555 1_555 1_555 yes
F(1) C(12) F(3) 102(1) 1_555 1_555 1_555 yes
F(1) C(12) C(13) 108(1) 1_555 1_555 1_555 yes
F(2) C(12) F(3) 113(1) 1_555 1_555 1_555 yes
F(2) C(12) C(13) 111(1) 1_555 1_555 1_555 yes
F(3) C(12) C(13) 117(1) 1_555 1_555 1_555 yes
O(1) C(13) C(12) 114(1) 1_555 1_555 1_555 yes
O(1) C(13) C(14) 125.8(9) 1_555 1_555 1_555 yes
C(12) C(13) C(14) 119.5(9) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 125.5(9) 1_555 1_555 1_555 yes
C(13) C(14) H(9) 117.1(10) 1_555 1_555 1_555 no
C(15) C(14) H(9) 117(1) 1_555 1_555 1_555 no
O(2) C(15) C(14) 127.8(9) 1_555 1_555 1_555 yes
O(2) C(15) C(16) 113.4(8) 1_555 1_555 1_555 yes
C(14) C(15) C(16) 118.7(9) 1_555 1_555 1_555 yes
F(4) C(16) F(5) 104.1(8) 1_555 1_555 1_555 yes
F(4) C(16) F(6) 110.2(8) 1_555 1_555 1_555 yes
F(4) C(16) C(15) 112.4(8) 1_555 1_555 1_555 yes
F(5) C(16) F(6) 105.9(9) 1_555 1_555 1_555 yes
F(5) C(16) C(15) 113.4(8) 1_555 1_555 1_555 yes
F(6) C(16) C(15) 110.4(8) 1_555 1_555 1_555 yes
F(7) C(17) F(8) 112(1) 1_555 1_555 1_555 yes
F(7) C(17) F(9) 109(1) 1_555 1_555 1_555 yes
F(7) C(17) C(18) 112(1) 1_555 1_555 1_555 yes
F(8) C(17) F(9) 99(1) 1_555 1_555 1_555 yes
F(8) C(17) C(18) 112.3(9) 1_555 1_555 1_555 yes
F(9) C(17) C(18) 110(1) 1_555 1_555 1_555 yes
O(3) C(18) C(17) 112.7(9) 1_555 1_555 1_555 yes
O(3) C(18) C(19) 131.0(9) 1_555 1_555 1_555 yes
C(17) C(18) C(19) 116.2(9) 1_555 1_555 1_555 yes
C(18) C(19) C(20) 120.8(8) 1_555 1_555 1_555 yes
C(18) C(19) H(10) 119.6(9) 1_555 1_555 1_555 no
C(20) C(19) H(10) 119.7(9) 1_555 1_555 1_555 no
O(4) C(20) C(19) 127.5(8) 1_555 1_555 1_555 yes
O(4) C(20) C(21) 114.1(8) 1_555 1_555 1_555 yes
C(19) C(20) C(21) 118.4(8) 1_555 1_555 1_555 yes
F(10) C(21) F(11) 104.5(8) 1_555 1_555 1_555 yes
F(10) C(21) F(12) 107.3(8) 1_555 1_555 1_555 yes
F(10) C(21) C(20) 113.3(8) 1_555 1_555 1_555 yes
F(11) C(21) F(12) 107.6(8) 1_555 1_555 1_555 yes
F(11) C(21) C(20) 110.3(8) 1_555 1_555 1_555 yes
F(12) C(21) C(20) 113.4(8) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn O(1) 2.167(6) 1_555 1_555 yes
Mn O(2) 2.155(5) 1_555 1_555 yes
Mn O(3) 2.178(6) 1_555 1_555 yes
Mn O(4) 2.160(5) 1_555 1_555 yes
Mn N(1) 2.240(7) 1_555 4_664 yes
Mn N(2) 2.247(7) 1_555 1_555 yes
F(1) C(12) 1.35(1) 1_555 1_555 yes
F(2) C(12) 1.30(2) 1_555 1_555 yes
F(3) C(12) 1.24(1) 1_555 1_555 yes
F(4) C(16) 1.35(1) 1_555 1_555 yes
F(5) C(16) 1.31(1) 1_555 1_555 yes
F(6) C(16) 1.29(1) 1_555 1_555 yes
F(7) C(17) 1.20(2) 1_555 1_555 yes
F(8) C(17) 1.29(1) 1_555 1_555 yes
F(9) C(17) 1.36(2) 1_555 1_555 yes
F(10) C(21) 1.344(9) 1_555 1_555 yes
F(11) C(21) 1.360(10) 1_555 1_555 yes
F(12) C(21) 1.331(10) 1_555 1_555 yes
O(1) C(13) 1.27(1) 1_555 1_555 yes
O(2) C(15) 1.264(10) 1_555 1_555 yes
O(3) C(18) 1.204(10) 1_555 1_555 yes
O(4) C(20) 1.266(9) 1_555 1_555 yes
N(1) C(1) 1.40(1) 1_555 1_555 yes
N(1) C(5) 1.325(10) 1_555 1_555 yes
N(2) C(7) 1.28(1) 1_555 1_555 yes
N(2) C(11) 1.37(1) 1_555 1_555 yes
N(3) N(4) 1.130(8) 1_555 1_555 yes
N(3) C(6) 1.315(9) 1_555 1_555 yes
C(1) C(2) 1.34(1) 1_555 1_555 yes
C(2) C(3) 1.37(1) 1_555 1_555 yes
C(3) C(4) 1.40(1) 1_555 1_555 yes
C(3) C(6) 1.46(1) 1_555 1_555 yes
C(4) C(5) 1.39(1) 1_555 1_555 yes
C(6) C(9) 1.47(1) 1_555 1_555 yes
C(7) C(8) 1.42(1) 1_555 1_555 yes
C(8) C(9) 1.41(1) 1_555 1_555 yes
C(9) C(10) 1.38(1) 1_555 1_555 yes
C(10) C(11) 1.39(1) 1_555 1_555 yes
C(12) C(13) 1.51(1) 1_555 1_555 yes
C(13) C(14) 1.37(1) 1_555 1_555 yes
C(14) C(15) 1.37(1) 1_555 1_555 yes
C(15) C(16) 1.54(1) 1_555 1_555 yes
C(17) C(18) 1.57(1) 1_555 1_555 yes
C(18) C(19) 1.42(1) 1_555 1_555 yes
C(19) C(20) 1.38(1) 1_555 1_555 yes
C(20) C(21) 1.50(1) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F(1) F(8) 2.909(9) 1_555 4_674
F(1) C(8) 3.48(1) 1_555 6_655
F(2) F(7) 2.99(1) 1_555 4_674
F(2) F(5) 3.232(9) 1_555 7_564
F(2) F(8) 3.285(8) 1_555 4_674
F(2) C(17) 3.54(1) 1_555 4_674
F(3) F(3) 3.59(2) 1_555 5_676
F(4) N(3) 3.234(10) 1_555 6_655
F(4) F(9) 3.26(1) 1_555 8_456
F(4) N(4) 3.27(1) 1_555 6_655
F(4) C(19) 3.32(1) 1_555 8_456
F(4) F(10) 3.338(9) 1_555 8_456
F(4) F(11) 3.407(9) 1_555 8_456
F(4) C(2) 3.46(1) 1_555 6_655
F(4) C(3) 3.48(1) 1_555 6_655
F(5) C(1) 3.25(1) 1_555 6_655
F(5) N(1) 3.361(9) 1_555 6_655
F(5) F(11) 3.438(8) 1_555 8_456
F(5) C(2) 3.48(1) 1_555 6_655
F(5) C(5) 3.552(10) 1_555 6_655
F(6) F(11) 3.551(9) 1_555 8_456
F(6) F(10) 3.590(8) 1_555 2_466
F(7) C(2) 3.52(1) 1_555 7_564
F(8) C(5) 3.282(9) 1_555 6_655
F(8) F(12) 3.353(9) 1_555 7_565
F(8) C(4) 3.36(1) 1_555 6_655
F(8) C(12) 3.58(1) 1_555 4_675
F(9) N(4) 3.04(1) 1_555 3_756
F(10) N(4) 3.150(10) 1_555 7_564
F(10) N(3) 3.163(9) 1_555 7_564
F(10) C(9) 3.54(1) 1_555 7_564
F(10) C(8) 3.56(1) 1_555 7_564
F(12) C(7) 3.18(1) 1_555 7_564
F(12) N(2) 3.253(9) 1_555 7_564
F(12) C(8) 3.32(1) 1_555 7_564
F(12) C(11) 3.49(1) 1_555 7_564
F(12) C(9) 3.558(9) 1_555 7_564
O(2) C(4) 3.60(1) 1_555 6_655
O(3) C(4) 3.48(1) 1_555 6_655
N(1) N(2) 3.076(9) 1_555 4_665
N(3) N(4) 3.47(1) 1_555 5_767
N(4) N(4) 3.06(2) 1_555 5_767
C(4) C(15) 3.58(1) 1_555 6_645
