#------------------------------------------------------------------------------
#$Date: 2019-07-04 03:16:03 +0300 (Thu, 04 Jul 2019) $
#$Revision: 216715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551950.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_1551950
loop_
_publ_author_name
'Wang, Long-Fei'
'Zhuang, Wei-Man'
'Guo-Zhang, Huang'
'Chen, Yan-Cong'
'Qiu, Jiang-Zhen'
'Ni, Zhao-Ping'
'Tong, Ming-Liang'
_publ_section_title
;
 Spin-Crossover Modulation via Single-Crystal to Single-Crystal
 Photochemical [2+2] Reaction in Hofmann-Type Frameworks
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02274K
_journal_year                    2019
_chemical_formula_moiety         '0.5(C56 H40 Ag4 Fe2 N16)'
_chemical_formula_sum            'C28 H20 Ag2 Fe N8'
_chemical_formula_weight         740.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-18 deposited with the CCDC.    2019-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.720(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1858(8)
_cell_length_b                   16.4312(16)
_cell_length_c                   12.5534(12)
_cell_measurement_reflns_used    3481
_cell_measurement_temperature    185
_cell_measurement_theta_max      27.091
_cell_measurement_theta_min      2.292
_cell_volume                     1420.5(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      185
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12469
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.800
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1226 before and 0.0744 after correction. The Ratio of minimum to maximum transmission is 0.7893. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2631
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0972P)²+14.2365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1666
_reflns_number_total             2631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc02274k2.cif
_cod_data_source_block           a_CCDC5
_cod_database_code               1551950
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.821
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N3-C7A = C6A-C5 = C4A-C3A
 1.39 with sigma of 0.002
 C7A-C6A = C5-C4A = C3A-N3
 1.39 with sigma of 0.002
 C3A-C6A = C7A-C4A
 2.78 with sigma of 0.002
 C10-C9 \\sim C9-C10A
 with sigma of 0.01
 N4-C9 \\sim C9-C11
 with sigma of 0.02
3. Restrained planarity
 C7A, N3, C6A, C5, C4A, C3A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C4A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C10) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C14A) \\sim Ueq, Uanis(N4A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(N4)
Uanis(C10A) = Uanis(C11A) = Uanis(C12A) = Uanis(C13A) = Uanis(C14A) = Uanis(N4A)
Uanis(C3A) = Uanis(C4A) = Uanis(C6A) = Uanis(C7A)
5. Others
 Fixed Sof: C7(0.5) H7(0.5) C6(0.5) H6(0.5) C4(0.5) H4(0.5) C3(0.5) H3(0.5)
 H9B(0.5) H9A(0.5) C10A(0.5) N4A(0.5) C14A(0.5) H14A(0.5) C13A(0.5) H13A(0.5)
 C12A(0.5) H12A(0.5) C11A(0.5) H11A(0.5) C7A(0.5) H7A(0.5) C6A(0.5) H6A(0.5)
 C4A(0.5) H4A(0.5) C3A(0.5) H3A(0.5) C10(0.5) N4(0.5) C14(0.5) H14(0.5)
 C13(0.5) H13(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5)
6.a Ternary CH refined with riding coordinates:
 C9(H9B), C9(H9A), C8(H8)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3), C14A(H14A), C13A(H13A), C12A(H12A),
 C11A(H11A), C7A(H7A), C6A(H6A), C4A(H4A), C3A(H3A), C14(H14), C13(H13),
 C12(H12), C11(H11)
6.c Fitted hexagon refined as free rotating group:
 N3(C7,C6,C5,C4,C3), C10A(N4A,C14A,C13A,C12A,C11A), C10(N4,C14,C13,C12,C11)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.46519(16) 0.26511(7) 0.28537(10) 0.0791(5) Uani 1 1 d . . . . .
Fe1 Fe -0.500000 0.500000 0.000000 0.0325(5) Uani 1 2 d S T P A .
N1 N -0.4948(13) 0.4213(6) 0.1270(9) 0.053(2) Uani 1 1 d . . . . .
N3 N -0.1975(9) 0.5121(5) 0.1210(7) 0.059(3) Uani 1 1 d D . . . .
C7 C -0.1243(12) 0.5247(8) 0.2486(8) 0.051(5) Uani 0.5 1 d G . . A 1
H7 H -0.210630 0.532478 0.276361 0.061 Uiso 0.5 1 calc R . . A 1
C6 C 0.0752(13) 0.5261(9) 0.3357(6) 0.075(8) Uani 0.5 1 d G . . A 1
H6 H 0.125187 0.534688 0.422948 0.090 Uiso 0.5 1 calc R . . A 1
C5 C 0.2015(9) 0.5147(8) 0.2951(9) 0.096(6) Uani 1 1 d DG U . A .
C4 C 0.1283(12) 0.5021(10) 0.1675(10) 0.082(9) Uani 0.5 1 d G . . A 1
H4 H 0.214577 0.494396 0.139730 0.098 Uiso 0.5 1 calc R . . A 1
C3 C -0.0712(14) 0.5008(8) 0.0804(6) 0.074(8) Uani 0.5 1 d G . . A 1
H3 H -0.121239 0.492186 -0.006859 0.089 Uiso 0.5 1 calc R . . A 1
C1 C -0.4797(16) 0.3688(8) 0.1911(12) 0.060(3) Uani 1 1 d . . . . .
C2 C -0.455(2) 0.1566(9) 0.3699(12) 0.071(4) Uani 1 1 d . . . . .
C9 C 0.507(2) 0.5680(13) 0.5001(15) 0.104(6) Uani 1 1 d D . . . .
H9B H 0.406531 0.603423 0.499250 0.125 Uiso 0.5 1 calc R . . B 2
H9A H 0.403709 0.601470 0.499085 0.125 Uiso 0.5 1 calc R . . C 1
C10A C 0.661(2) 0.6177(12) 0.494(2) 0.099(4) Uani 0.5 1 d D U . D 2
N4A N 0.785(3) 0.5697(9) 0.4768(19) 0.099(4) Uani 0.5 1 d G U . D 2
C14A C 0.939(3) 0.6053(12) 0.4766(19) 0.099(4) Uani 0.5 1 d G U . D 2
H14A H 1.023928 0.572479 0.465047 0.119 Uiso 0.5 1 calc R . . D 2
C13A C 0.969(3) 0.6888(13) 0.493(2) 0.099(4) Uani 0.5 1 d G U . D 2
H13A H 1.074069 0.713107 0.493138 0.119 Uiso 0.5 1 calc R . . D 2
C12A C 0.845(3) 0.7368(9) 0.510(2) 0.099(4) Uani 0.5 1 d G U . D 2
H12A H 0.865105 0.793891 0.521578 0.119 Uiso 0.5 1 calc R . . D 2
C11A C 0.691(3) 0.7013(12) 0.510(2) 0.099(4) Uani 0.5 1 d G U . D 2
H11A H 0.605997 0.734048 0.521927 0.119 Uiso 0.5 1 calc R . . D 2
N2 N -0.4618(15) 0.0973(6) 0.4152(9) 0.059(2) Uani 1 1 d . . . . .
C7A C -0.095(2) 0.5833(6) 0.1779(17) 0.096(5) Uani 0.5 1 d D U . A 2
H7A H -0.167537 0.632459 0.155720 0.115 Uiso 0.5 1 calc R . . A 2
C6A C 0.104(2) 0.5889(8) 0.265(2) 0.096(5) Uani 0.5 1 d D U . A 2
H6A H 0.168755 0.639134 0.299819 0.115 Uiso 0.5 1 calc R . . A 2
C4A C 0.118(2) 0.4401(8) 0.240(2) 0.096(5) Uani 0.5 1 d D U . A 2
H4A H 0.190462 0.391017 0.261772 0.115 Uiso 0.5 1 calc R . . A 2
C3A C -0.081(2) 0.4434(7) 0.151(2) 0.096(5) Uani 0.5 1 d D U . A 2
H3A H -0.142382 0.394710 0.105919 0.115 Uiso 0.5 1 calc R . . A 2
C8 C 0.416(2) 0.5043(12) 0.3934(16) 0.105(6) Uani 1 1 d . . . . .
H8 H 0.490280 0.502679 0.350857 0.126 Uiso 1 1 calc R . . A .
C10 C 0.681(3) 0.6180(12) 0.5378(16) 0.103(4) Uani 0.5 1 d D U . D 1
N4 N 0.760(3) 0.6683(12) 0.6433(15) 0.103(4) Uani 0.5 1 d DG U . D 1
C14 C 0.893(3) 0.7284(11) 0.6611(18) 0.103(4) Uani 0.5 1 d G U . D 1
H14 H 0.947009 0.762880 0.733265 0.124 Uiso 0.5 1 calc R . . D 1
C13 C 0.945(3) 0.7382(11) 0.573(2) 0.103(4) Uani 0.5 1 d G U . D 1
H13 H 1.035139 0.779224 0.585580 0.124 Uiso 0.5 1 calc R . . D 1
C12 C 0.865(3) 0.6878(13) 0.4679(19) 0.103(4) Uani 0.5 1 d G U . D 1
H12 H 0.900969 0.694402 0.407898 0.124 Uiso 0.5 1 calc R . . D 1
C11 C 0.733(3) 0.6277(12) 0.4500(16) 0.103(4) Uani 0.5 1 d DG U . D 1
H11 H 0.678666 0.593235 0.377899 0.124 Uiso 0.5 1 calc R . . 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Ag1 C2 176.3(5) . .
N1 Fe1 N1 180.0 3_465 .
N1 Fe1 N3 88.7(3) 3_465 3_465
N1 Fe1 N3 88.7(3) . .
N1 Fe1 N3 91.3(3) . 3_465
N1 Fe1 N3 91.3(3) 3_465 .
N1 Fe1 N2 91.9(4) . 2_455
N1 Fe1 N2 88.1(4) . 4_565
N1 Fe1 N2 88.1(4) 3_465 2_455
N1 Fe1 N2 91.9(4) 3_465 4_565
N3 Fe1 N3 180.0 . 3_465
N2 Fe1 N3 90.1(4) 2_455 .
N2 Fe1 N3 89.9(4) 2_455 3_465
N2 Fe1 N3 90.1(4) 4_565 3_465
N2 Fe1 N3 89.9(4) 4_565 .
N2 Fe1 N2 180.0(5) 4_565 2_455
C1 N1 Fe1 169.1(10) . .
C7 N3 Fe1 116.9(5) . .
C7 N3 C3 120.0 . .
C3 N3 Fe1 122.8(5) . .
C7A N3 Fe1 126.8(8) . .
C7A N3 C3A 114.1(11) . .
C3A N3 Fe1 119.1(8) . .
N3 C7 H7 120.0 . .
C6 C7 N3 120.0 . .
C6 C7 H7 120.0 . .
C7 C6 H6 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 C8 118.9(9) . .
C4 C5 C8 120.6(9) . .
C6A C5 C4A 125.5(11) . .
C6A C5 C8 124.2(12) . .
C4A C5 C8 110.3(12) . .
C5 C4 H4 120.0 . .
C5 C4 C3 120.0 . .
C3 C4 H4 120.0 . .
N3 C3 H3 120.0 . .
C4 C3 N3 120.0 . .
C4 C3 H3 120.0 . .
N1 C1 Ag1 172.4(11) . .
N2 C2 Ag1 175.3(13) . .
C10A C9 H9B 112.4 . .
C10A C9 C8 117.5(14) . 3_666
C8 C9 H9B 112.4 3_666 .
C8 C9 H9B 112.4 . .
C8 C9 H9A 111.0 3_666 .
C8 C9 H9A 111.0 . .
C8 C9 C10A 109.6(15) . .
C8 C9 C8 90.5(15) . 3_666
C10 C9 H9A 111.0 . .
C10 C9 C8 125.5(12) . .
C10 C9 C8 105.2(13) . 3_666
N4A C10A C9 113.3(16) . .
N4A C10A C11A 120.0 . .
C11A C10A C9 126.6(16) . .
C14A N4A C10A 120.0 . .
N4A C14A H14A 120.0 . .
C13A C14A N4A 120.0 . .
C13A C14A H14A 120.0 . .
C14A C13A H13A 120.0 . .
C14A C13A C12A 120.0 . .
C12A C13A H13A 120.0 . .
C13A C12A H12A 120.0 . .
C11A C12A C13A 120.0 . .
C11A C12A H12A 120.0 . .
C10A C11A H11A 120.0 . .
C12A C11A C10A 120.0 . .
C12A C11A H11A 120.0 . .
C2 N2 Fe1 172.1(11) . 2_445
N3 C7A H7A 117.1 . .
N3 C7A C6A 125.7(11) . .
C6A C7A H7A 117.1 . .
C5 C6A C7A 114.3(11) . .
C5 C6A H6A 122.8 . .
C7A C6A H6A 122.8 . .
C5 C4A H4A 122.8 . .
C3A C4A C5 114.4(11) . .
C3A C4A H4A 122.8 . .
N3 C3A H3A 117.3 . .
C4A C3A N3 125.5(12) . .
C4A C3A H3A 117.3 . .
C5 C8 C9 115.5(13) . .
C5 C8 C9 120.7(15) . 3_666
C5 C8 H8 109.8 . .
C9 C8 C9 89.5(15) . 3_666
C9 C8 H8 109.8 3_666 .
C9 C8 H8 109.8 . .
N4 C10 C9 120.5(8) . .
N4 C10 C11 120.0 . .
C11 C10 C9 117.8(8) . .
C10 N4 C14 120.0 . .
N4 C14 H14 120.0 . .
C13 C14 N4 120.0 . .
C13 C14 H14 120.0 . .
C14 C13 H13 120.0 . .
C14 C13 C12 120.0 . .
C12 C13 H13 120.0 . .
C13 C12 H12 120.0 . .
C13 C12 C11 120.0 . .
C11 C12 H12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.041(13) .
Ag1 C2 2.054(14) .
Fe1 N1 2.035(10) .
Fe1 N1 2.035(10) 3_465
Fe1 N3 2.100(6) 3_465
Fe1 N3 2.100(6) .
Fe1 N2 2.037(10) 2_455
Fe1 N2 2.037(10) 4_565
N1 C1 1.140(14) .
N3 C7 1.3900 .
N3 C3 1.3900 .
N3 C7A 1.391(2) .
N3 C3A 1.393(2) .
C7 H7 0.9500 .
C7 C6 1.3900 .
C6 H6 0.9500 .
C6 C5 1.3900 .
C5 C4 1.3900 .
C5 C6A 1.391(2) .
C5 C4A 1.393(2) .
C5 C8 1.517(17) .
C4 H4 0.9500 .
C4 C3 1.3900 .
C3 H3 0.9500 .
C2 N2 1.144(16) .
C9 H9B 1.0000 .
C9 H9A 1.0000 .
C9 C10A 1.54(2) .
C9 C8 1.64(3) 3_666
C9 C8 1.54(2) .
C9 C10 1.48(2) .
C10A N4A 1.3900 .
C10A C11A 1.3900 .
N4A C14A 1.3900 .
C14A H14A 0.9500 .
C14A C13A 1.3900 .
C13A H13A 0.9500 .
C13A C12A 1.3900 .
C12A H12A 0.9500 .
C12A C11A 1.3900 .
C11A H11A 0.9500 .
C7A H7A 0.9500 .
C7A C6A 1.392(2) .
C6A H6A 0.9500 .
C4A H4A 0.9500 .
C4A C3A 1.392(2) .
C3A H3A 0.9500 .
C8 H8 1.0000 .
C10 N4 1.3900 .
C10 C11 1.3900 .
N4 C14 1.3900 .
C14 H14 0.9500 .
C14 C13 1.3900 .
C13 H13 0.9500 .
C13 C12 1.3900 .
C12 H12 0.9500 .
C12 C11 1.3900 .
C11 H11 0.9500 .
