#------------------------------------------------------------------------------
#$Date: 2016-04-05 17:15:28 +0200 (mar 05 de abr de 2016) $
#$Revision: 181590 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/43/7224348.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_7224348
loop_
_publ_author_name
'Cui, Yan-Hui'
'Liang, Xiao-Xiao'
'Gu, Jin-Zhong'
'Wu, Jiang'
'Kirillov, Alexander M.'
_publ_section_title
;
 Self-assembly synthesis, structural features, reversible
 temperature-induced dehydration/hydration, and magnetic and luminescence
 properties of lanthanide(iii) compounds derived from 5-fluoronicotinic
 acid
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2303
_journal_paper_doi               10.1039/C6CE00040A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C18 H19 F3 N3 O11 Tm'
_chemical_formula_weight         679.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-30 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.604(6)
_cell_angle_beta                 93.382(5)
_cell_angle_gamma                102.228(5)
_cell_formula_units_Z            2
_cell_length_a                   6.7196(4)
_cell_length_b                   13.0045(9)
_cell_length_c                   13.3399(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1132.12(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7335
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    4.008
_exptl_absorpt_correction_T_max  0.5323
_exptl_absorpt_correction_T_min  0.4221
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         3982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0364
_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)+(0.0214P)²+0.5429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                3553
_reflns_number_total             3982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00040a2.cif
_cod_data_source_block           228-9tm1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224342--7224349.cif.
;
_cod_original_cell_volume        1132.13(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Tm1 Tm 0.51158(4) -0.08357(2) 0.657738(19) 0.01929(10) Uani 1 1 d .
N1 N 0.8922(8) 0.1636(5) 1.0835(4) 0.0341(14) Uani 1 1 d .
N2 N 0.8200(8) 0.4540(4) 0.6703(5) 0.0344(14) Uani 1 1 d .
N3 N 0.3706(9) 0.5693(5) 0.7402(5) 0.0453(16) Uani 1 1 d .
O1 O 0.5563(6) -0.0099(4) 0.8287(3) 0.0339(11) Uani 1 1 d .
O2 O 0.8360(6) -0.0245(3) 0.7562(3) 0.0299(10) Uani 1 1 d .
O3 O 0.6178(6) 0.0807(3) 0.6100(3) 0.0294(10) Uani 1 1 d .
O4 O 0.6747(6) 0.1770(3) 0.4807(3) 0.0292(10) Uani 1 1 d .
O5 O 0.7679(6) -0.0987(4) 0.5476(3) 0.0290(10) Uani 1 1 d .
H1W H 0.7844 -0.0478 0.5077 0.044 Uiso 1 1 d R
H2W H 0.7348 -0.1590 0.5101 0.044 Uiso 1 1 d R
O6 O 0.6064(6) -0.2415(3) 0.6855(3) 0.0339(11) Uani 1 1 d .
H3W H 0.5104 -0.2813 0.7120 0.051 Uiso 1 1 d R
H4W H 0.7141 -0.2286 0.7254 0.051 Uiso 1 1 d R
O7 O 0.2431(6) -0.1921(3) 0.7276(3) 0.0288(10) Uani 1 1 d .
H5W H 0.2785 -0.1995 0.7886 0.043 Uiso 1 1 d R
H6W H 0.2147 -0.2524 0.6936 0.043 Uiso 1 1 d R
O8 O 0.2283(6) -0.0004(3) 0.6514(3) 0.0347(11) Uani 1 1 d .
H7W H 0.1188 -0.0471 0.6352 0.052 Uiso 1 1 d R
H8W H 0.2437 0.0443 0.6075 0.052 Uiso 1 1 d R
O9 O 0.2231(8) 0.1963(4) 0.6921(4) 0.0491(13) Uani 1 1 d .
O10 O 0.2350(7) 0.2833(4) 0.5552(4) 0.0472(13) Uani 1 1 d .
O11 O 0.9223(8) 0.6657(4) 0.6231(4) 0.0430(13) Uani 1 1 d G
H9W H 0.9101 0.6011 0.6333 0.064 Uiso 1 1 d G
H10W H 0.8821 0.6702 0.5623 0.064 Uiso 1 1 d G
F1 F 1.3936(5) 0.2097(4) 0.9949(3) 0.0553(12) Uani 1 1 d .
F2 F 0.7664(8) 0.3489(4) 0.9101(3) 0.0727(15) Uani 1 1 d .
F3 F 0.2782(8) 0.4681(4) 0.9779(3) 0.0824(17) Uani 1 1 d .
C1 C 0.7508(9) 0.0088(5) 0.8290(5) 0.0244(14) Uani 1 1 d .
C2 C 0.8773(9) 0.0756(5) 0.9168(4) 0.0209(13) Uani 1 1 d .
C3 C 0.7878(9) 0.1052(5) 1.0032(5) 0.0289(15) Uani 1 1 d .
H3 H 0.6471 0.0829 1.0047 0.035 Uiso 1 1 calc R
C4 C 1.0938(10) 0.1973(5) 1.0784(5) 0.0340(16) Uani 1 1 d .
H4 H 1.1707 0.2392 1.1330 0.041 Uiso 1 1 calc R
C5 C 1.1900(9) 0.1717(6) 0.9946(5) 0.0337(17) Uani 1 1 d .
C6 C 1.0847(9) 0.1101(5) 0.9128(5) 0.0279(15) Uani 1 1 d .
H6 H 1.1505 0.0922 0.8567 0.033 Uiso 1 1 calc R
C7 C 0.6699(8) 0.1668(5) 0.5726(5) 0.0208(14) Uani 1 1 d .
C8 C 0.7232(8) 0.2650(5) 0.6446(4) 0.0194(13) Uani 1 1 d .
C9 C 0.7777(8) 0.3644(5) 0.6098(5) 0.0268(15) Uani 1 1 d .
H9 H 0.7850 0.3684 0.5408 0.032 Uiso 1 1 calc R
C10 C 0.8161(9) 0.4472(6) 0.7698(6) 0.0395(18) Uani 1 1 d .
H10 H 0.8480 0.5087 0.8136 0.047 Uiso 1 1 calc R
C11 C 0.7660(10) 0.3514(6) 0.8083(5) 0.0370(17) Uani 1 1 d .
C12 C 0.7168(9) 0.2594(5) 0.7478(5) 0.0293(15) Uani 1 1 d .
H12 H 0.6799 0.1948 0.7745 0.035 Uiso 1 1 calc R
C13 C 0.2414(9) 0.2776(5) 0.6480(5) 0.0295(16) Uani 1 1 d .
C14 C 0.2790(8) 0.3804(5) 0.7158(5) 0.0262(15) Uani 1 1 d .
C15 C 0.3340(9) 0.4803(6) 0.6807(5) 0.0354(17) Uani 1 1 d .
H15 H 0.3453 0.4840 0.6119 0.043 Uiso 1 1 calc R
C16 C 0.3506(11) 0.5638(6) 0.8383(6) 0.048(2) Uani 1 1 d .
H16 H 0.3726 0.6260 0.8810 0.058 Uiso 1 1 calc R
C17 C 0.2986(11) 0.4691(6) 0.8778(5) 0.0434(19) Uani 1 1 d .
C18 C 0.2621(9) 0.3760(5) 0.8178(5) 0.0355(17) Uani 1 1 d .
H18 H 0.2268 0.3115 0.8449 0.043 Uiso 1 1 calc R
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'
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'
Tm Tm -0.3139 5.2483 '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'
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
O3 Tm1 O4 104.39(15) . 2_656
O3 Tm1 O6 145.02(15) . .
O4 Tm1 O6 84.98(15) 2_656 .
O3 Tm1 O7 142.91(15) . .
O4 Tm1 O7 77.30(15) 2_656 .
O6 Tm1 O7 71.75(14) . .
O3 Tm1 O5 75.16(15) . .
O4 Tm1 O5 78.23(14) 2_656 .
O6 Tm1 O5 73.96(15) . .
O7 Tm1 O5 139.14(16) . .
O3 Tm1 O1 88.94(16) . .
O4 Tm1 O1 153.80(14) 2_656 .
O6 Tm1 O1 97.00(16) . .
O7 Tm1 O1 78.56(15) . .
O5 Tm1 O1 127.52(14) . .
O3 Tm1 O8 71.53(14) . .
O4 Tm1 O8 79.81(16) 2_656 .
O6 Tm1 O8 143.32(15) . .
O7 Tm1 O8 72.41(14) . .
O5 Tm1 O8 133.62(15) . .
O1 Tm1 O8 83.35(15) . .
O3 Tm1 O2 78.40(14) . .
O4 Tm1 O2 149.53(15) 2_656 .
O6 Tm1 O2 77.29(15) . .
O7 Tm1 O2 118.98(14) . .
O5 Tm1 O2 73.17(14) . .
O1 Tm1 O2 54.57(14) . .
O8 Tm1 O2 128.27(16) . .
C3 N1 C4 117.1(6) . .
C9 N2 C10 117.8(6) . .
C15 N3 C16 118.3(6) . .
C1 O1 Tm1 92.5(4) . .
C1 O2 Tm1 91.3(4) . .
C7 O3 Tm1 172.9(4) . .
C7 O4 Tm1 132.6(4) . 2_656
Tm1 O5 H1W 111.0 . .
Tm1 O5 H2W 110.3 . .
H1W O5 H2W 108.1 . .
Tm1 O6 H3W 109.1 . .
Tm1 O6 H4W 109.3 . .
H3W O6 H4W 109.4 . .
Tm1 O7 H5W 109.8 . .
Tm1 O7 H6W 108.8 . .
H5W O7 H6W 109.3 . .
Tm1 O8 H7W 109.3 . .
Tm1 O8 H8W 109.5 . .
H7W O8 H8W 109.3 . .
H9W O11 H10W 109.5 . .
O2 C1 O1 121.0(6) . .
O2 C1 C2 119.9(5) . .
O1 C1 C2 119.0(6) . .
C6 C2 C3 118.6(6) . .
C6 C2 C1 120.4(6) . .
C3 C2 C1 121.1(5) . .
N1 C3 C2 123.7(6) . .
N1 C3 H3 118.1 . .
C2 C3 H3 118.1 . .
N1 C4 C5 121.7(6) . .
N1 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
F1 C5 C6 120.2(6) . .
F1 C5 C4 118.2(6) . .
C6 C5 C4 121.6(6) . .
C5 C6 C2 117.3(6) . .
C5 C6 H6 121.3 . .
C2 C6 H6 121.3 . .
O4 C7 O3 125.0(6) . .
O4 C7 C8 117.9(5) . .
O3 C7 C8 117.0(5) . .
C12 C8 C9 118.1(6) . .
C12 C8 C7 120.9(5) . .
C9 C8 C7 121.0(5) . .
N2 C9 C8 123.3(6) . .
N2 C9 H9 118.3 . .
C8 C9 H9 118.3 . .
N2 C10 C11 121.3(7) . .
N2 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C12 C11 F2 119.4(6) . .
C12 C11 C10 121.8(6) . .
F2 C11 C10 118.9(7) . .
C11 C12 C8 117.7(6) . .
C11 C12 H12 121.2 . .
C8 C12 H12 121.2 . .
O9 C13 O10 126.9(7) . .
O9 C13 C14 115.5(6) . .
O10 C13 C14 117.6(6) . .
C18 C14 C15 117.7(7) . .
C18 C14 C13 118.7(6) . .
C15 C14 C13 123.6(6) . .
N3 C15 C14 123.4(7) . .
N3 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
N3 C16 C17 121.5(7) . .
N3 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
F3 C17 C16 119.0(7) . .
F3 C17 C18 119.7(7) . .
C16 C17 C18 121.2(7) . .
C17 C18 C14 118.0(6) . .
C17 C18 H18 121.0 . .
C14 C18 H18 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 O3 2.259(4) .
Tm1 O4 2.276(4) 2_656
Tm1 O6 2.325(4) .
Tm1 O7 2.333(4) .
Tm1 O5 2.358(4) .
Tm1 O1 2.378(4) .
Tm1 O8 2.381(4) .
Tm1 O2 2.420(4) .
N1 C3 1.331(8) .
N1 C4 1.340(8) .
N2 C9 1.331(8) .
N2 C10 1.339(8) .
N3 C15 1.318(9) .
N3 C16 1.330(9) .
O1 C1 1.277(7) .
O2 C1 1.250(7) .
O3 C7 1.253(6) .
O4 C7 1.245(7) .
O4 Tm1 2.276(4) 2_656
O5 H1W 0.8753 .
O5 H2W 0.8743 .
O6 H3W 0.8511 .
O6 H4W 0.8508 .
O7 H5W 0.8526 .
O7 H6W 0.8526 .
O8 H7W 0.8532 .
O8 H8W 0.8536 .
O9 C13 1.239(7) .
O10 C13 1.244(7) .
O11 H9W 0.8501 .
O11 H10W 0.8502 .
F1 C5 1.352(7) .
F2 C11 1.362(7) .
F3 C17 1.351(8) .
C1 C2 1.501(8) .
C2 C6 1.377(8) .
C2 C3 1.395(9) .
C3 H3 0.9300 .
C4 C5 1.377(10) .
C4 H4 0.9300 .
C5 C6 1.364(9) .
C6 H6 0.9300 .
C7 C8 1.500(8) .
C8 C12 1.387(8) .
C8 C9 1.391(8) .
C9 H9 0.9300 .
C10 C11 1.369(9) .
C10 H10 0.9300 .
C11 C12 1.356(9) .
C12 H12 0.9300 .
C13 C14 1.519(9) .
C14 C18 1.376(9) .
C14 C15 1.399(8) .
C15 H15 0.9300 .
C16 C17 1.365(10) .
C16 H16 0.9300 .
C17 C18 1.365(10) .
C18 H18 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H1W O8 0.88 2.26 3.043(6) 148.2 2_656
O5 H2W O10 0.87 1.83 2.664(7) 158.7 2_656
O6 H3W N3 0.85 2.05 2.806(7) 148.3 1_545
O7 H5W N1 0.85 2.19 2.753(7) 123.9 2_657
O7 H6W O11 0.85 2.15 2.748(6) 127.2 1_445
O8 H7W O2 0.85 2.61 3.025(6) 111.0 1_455
O8 H8W O5 0.85 2.24 3.043(6) 156.2 2_656
O11 H9W N2 0.85 1.99 2.824(7) 166.5 .
O11 H10W O10 0.85 1.91 2.733(6) 162.3 2_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O3 Tm1 O1 C1 -72.2(3) .
O4 Tm1 O1 C1 166.1(3) 2_656
O6 Tm1 O1 C1 73.2(4) .
O7 Tm1 O1 C1 142.9(4) .
O5 Tm1 O1 C1 -1.9(4) .
O8 Tm1 O1 C1 -143.8(4) .
O2 Tm1 O1 C1 4.3(3) .
O3 Tm1 O2 C1 92.7(4) .
O4 Tm1 O2 C1 -168.6(3) 2_656
O6 Tm1 O2 C1 -112.6(4) .
O7 Tm1 O2 C1 -52.1(4) .
O5 Tm1 O2 C1 170.5(4) .
O1 Tm1 O2 C1 -4.4(3) .
O8 Tm1 O2 C1 37.7(4) .
O4 Tm1 O3 C7 -13(3) 2_656
O6 Tm1 O3 C7 89(3) .
O7 Tm1 O3 C7 -101(3) .
O5 Tm1 O3 C7 60(3) .
O1 Tm1 O3 C7 -170(3) .
O8 Tm1 O3 C7 -87(3) .
O2 Tm1 O3 C7 136(3) .
Tm1 O2 C1 O1 7.7(6) .
Tm1 O2 C1 C2 -169.7(4) .
Tm1 O1 C1 O2 -7.9(6) .
Tm1 O1 C1 C2 169.6(4) .
O2 C1 C2 C6 7.1(8) .
O1 C1 C2 C6 -170.4(5) .
O2 C1 C2 C3 -173.8(5) .
O1 C1 C2 C3 8.7(8) .
C4 N1 C3 C2 1.9(9) .
C6 C2 C3 N1 -1.4(9) .
C1 C2 C3 N1 179.5(5) .
C3 N1 C4 C5 -0.9(10) .
N1 C4 C5 F1 179.3(6) .
N1 C4 C5 C6 -0.4(10) .
F1 C5 C6 C2 -178.9(5) .
C4 C5 C6 C2 0.9(9) .
C3 C2 C6 C5 0.0(8) .
C1 C2 C6 C5 179.1(5) .
Tm1 O4 C7 O3 30.5(9) 2_656
Tm1 O4 C7 C8 -147.3(4) 2_656
Tm1 O3 C7 O4 -9(4) .
Tm1 O3 C7 C8 168(3) .
O4 C7 C8 C12 178.7(5) .
O3 C7 C8 C12 0.7(8) .
O4 C7 C8 C9 -0.4(8) .
O3 C7 C8 C9 -178.4(5) .
C10 N2 C9 C8 2.3(9) .
C12 C8 C9 N2 -1.3(9) .
C7 C8 C9 N2 177.8(5) .
C9 N2 C10 C11 -1.4(9) .
N2 C10 C11 C12 -0.5(10) .
N2 C10 C11 F2 179.4(6) .
F2 C11 C12 C8 -178.4(6) .
C10 C11 C12 C8 1.5(10) .
C9 C8 C12 C11 -0.6(8) .
C7 C8 C12 C11 -179.7(5) .
O9 C13 C14 C18 -8.8(8) .
O10 C13 C14 C18 172.1(6) .
O9 C13 C14 C15 170.0(6) .
O10 C13 C14 C15 -9.0(9) .
C16 N3 C15 C14 -1.3(10) .
C18 C14 C15 N3 0.3(9) .
C13 C14 C15 N3 -178.6(6) .
C15 N3 C16 C17 1.6(11) .
N3 C16 C17 F3 -179.3(6) .
N3 C16 C17 C18 -1.0(11) .
F3 C17 C18 C14 178.2(6) .
C16 C17 C18 C14 -0.1(10) .
C15 C14 C18 C17 0.4(9) .
C13 C14 C18 C17 179.3(6) .
