#------------------------------------------------------------------------------
#$Date: 2019-07-04 03:16:03 +0300 (Thu, 04 Jul 2019) $
#$Revision: 216715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551948.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_1551948
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
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-02-15
_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                 123.039(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1397(9)
_cell_length_b                   16.1472(18)
_cell_length_c                   12.4881(13)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.003
_cell_measurement_theta_min      2.318
_cell_volume                     1375.9(3)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      90.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0868
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12190
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.319
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1103 before and 0.0721 after correction. The Ratio of minimum to maximum transmission is 0.7787. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.786
_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         1.426
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0808
_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)+(0.0793P)²+20.8916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1762
_reflns_number_total             2553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc02274k2.cif
_cod_data_source_block           a_CCDC4
_cod_database_code               1551948
_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   0.953
_shelx_estimated_absorpt_t_min   0.816
_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 0.1 and
sigma for terminal atoms of 0.2
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 0.1 and sigma for terminal atoms of 0.2
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
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 -0.46884(14) 0.26463(6) 0.28400(9) 0.0544(4) Uani 1 1 d . . . . .
Fe1 Fe -0.500000 0.500000 0.000000 0.0212(5) Uani 1 2 d S T P A .
N1 N -0.4972(12) 0.4222(5) 0.1215(8) 0.034(2) Uani 1 1 d . . . . .
N3 N -0.2054(9) 0.5115(5) 0.1185(6) 0.040(2) Uani 1 1 d D . . . .
C7 C -0.1301(11) 0.5241(8) 0.2474(7) 0.035(5) Uani 0.5 1 d G . . A 1
H7 H -0.216428 0.531964 0.275576 0.042 Uiso 0.5 1 calc R . . A 1
C6 C 0.0714(12) 0.5253(9) 0.3351(6) 0.050(7) Uani 0.5 1 d G . . A 1
H6 H 0.122890 0.533855 0.423176 0.060 Uiso 0.5 1 calc R . . A 1
C5 C 0.1977(9) 0.5138(8) 0.2939(8) 0.078(5) Uani 1 1 d DG U . A .
C4 C 0.1224(11) 0.5012(9) 0.1650(9) 0.059(7) Uani 0.5 1 d G . . A 1
H4 H 0.208659 0.493370 0.136803 0.071 Uiso 0.5 1 calc R . . A 1
C3 C -0.0792(12) 0.5001(8) 0.0773(6) 0.058(8) Uani 0.5 1 d G . . A 1
H3 H -0.130659 0.491479 -0.010798 0.069 Uiso 0.5 1 calc R . . A 1
C1 C -0.4857(15) 0.3703(7) 0.1870(11) 0.038(3) Uani 1 1 d . . . . .
C2 C -0.4563(19) 0.1553(9) 0.3720(12) 0.053(3) Uani 1 1 d . . . . .
C9 C 0.509(2) 0.5680(12) 0.4997(14) 0.082(5) Uani 1 1 d D . . . .
H9B H 0.408272 0.604503 0.497523 0.099 Uiso 0.5 1 calc R . . B 2
H9A H 0.404016 0.601540 0.497250 0.099 Uiso 0.5 1 calc R . . C 1
C10A C 0.664(2) 0.6185(12) 0.4920(19) 0.079(4) Uani 0.5 1 d D U . D 2
N4A N 0.790(3) 0.5703(8) 0.4761(18) 0.079(4) Uani 0.5 1 d G U . D 2
C14A C 0.948(2) 0.6069(12) 0.4794(18) 0.079(4) Uani 0.5 1 d G U . D 2
H14A H 1.034277 0.573887 0.468512 0.095 Uiso 0.5 1 calc R . . D 2
C13A C 0.978(2) 0.6917(12) 0.499(2) 0.079(4) Uani 0.5 1 d G U . D 2
H13A H 1.085800 0.716752 0.500763 0.095 Uiso 0.5 1 calc R . . D 2
C12A C 0.852(3) 0.7400(8) 0.514(2) 0.079(4) Uani 0.5 1 d G U . D 2
H12A H 0.872607 0.797998 0.527495 0.095 Uiso 0.5 1 calc R . . D 2
C11A C 0.694(3) 0.7034(12) 0.511(2) 0.079(4) Uani 0.5 1 d G U . D 2
H11A H 0.607890 0.736380 0.521975 0.095 Uiso 0.5 1 calc R . . D 2
N2 N -0.4665(13) 0.0952(6) 0.4171(9) 0.039(2) Uani 1 1 d . . . . .
C7A C -0.103(2) 0.5849(6) 0.1718(16) 0.085(6) Uani 0.5 1 d D U . A 2
H7A H -0.175445 0.635163 0.147552 0.102 Uiso 0.5 1 calc R . . A 2
C6A C 0.099(2) 0.5890(8) 0.2584(19) 0.085(6) Uani 0.5 1 d D U . A 2
H6A H 0.164857 0.640257 0.291392 0.102 Uiso 0.5 1 calc R . . A 2
C4A C 0.109(2) 0.4382(8) 0.239(2) 0.085(6) Uani 0.5 1 d D U . A 2
H4A H 0.182042 0.388152 0.261452 0.102 Uiso 0.5 1 calc R . . A 2
C3A C -0.0919(19) 0.4403(7) 0.149(2) 0.085(6) Uani 0.5 1 d D U . A 2
H3A H -0.155258 0.390316 0.106634 0.102 Uiso 0.5 1 calc R . . A 2
C8 C 0.417(2) 0.5040(12) 0.3929(15) 0.089(6) Uani 1 1 d . . . . .
H8 H 0.491121 0.501028 0.350040 0.107 Uiso 1 1 calc R . . A .
C10 C 0.678(3) 0.6222(12) 0.5323(16) 0.092(5) Uani 0.5 1 d D U . D 1
N4 N 0.765(3) 0.6716(12) 0.6410(14) 0.092(5) Uani 0.5 1 d DG U . D 1
C14 C 0.905(3) 0.7300(11) 0.6613(17) 0.092(5) Uani 0.5 1 d G U . D 1
H14 H 0.964771 0.763801 0.735575 0.111 Uiso 0.5 1 calc R . . D 1
C13 C 0.957(3) 0.7391(11) 0.573(2) 0.092(5) Uani 0.5 1 d G U . D 1
H13 H 1.052397 0.779028 0.586630 0.111 Uiso 0.5 1 calc R . . D 1
C12 C 0.869(3) 0.6897(13) 0.4641(19) 0.092(5) Uani 0.5 1 d G U . D 1
H12 H 0.905027 0.695882 0.403614 0.111 Uiso 0.5 1 calc R . . D 1
C11 C 0.730(3) 0.6313(13) 0.4438(16) 0.092(5) Uani 0.5 1 d DG U . D 1
H11 H 0.670028 0.597509 0.369540 0.111 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
C2 Ag1 C1 176.8(5) . .
N1 Fe1 N1 180.0 . 3_465
N1 Fe1 N3 90.9(3) 3_465 .
N1 Fe1 N3 90.9(3) . 3_465
N1 Fe1 N3 89.1(3) 3_465 3_465
N1 Fe1 N3 89.1(3) . .
N3 Fe1 N3 180.0 3_465 .
N2 Fe1 N1 92.3(4) 4_565 3_465
N2 Fe1 N1 87.7(4) 4_565 .
N2 Fe1 N1 92.3(4) 2_455 .
N2 Fe1 N1 87.7(4) 2_455 3_465
N2 Fe1 N3 90.5(4) 2_455 3_465
N2 Fe1 N3 89.5(4) 2_455 .
N2 Fe1 N3 89.5(4) 4_565 3_465
N2 Fe1 N3 90.5(4) 4_565 .
N2 Fe1 N2 180.0(5) 4_565 2_455
C1 N1 Fe1 171.6(9) . .
C7 N3 Fe1 117.3(5) . .
C7 N3 C3 120.0 . .
C3 N3 Fe1 122.5(5) . .
C7A N3 Fe1 126.1(8) . .
C7A N3 C3A 115.9(11) . .
C3A N3 Fe1 118.0(7) . .
N3 C7 H7 120.0 . .
N3 C7 C6 120.0 . .
C6 C7 H7 120.0 . .
C7 C6 H6 120.0 . .
C7 C6 C5 120.0 . .
C5 C6 H6 120.0 . .
C6 C5 C8 119.2(9) . .
C4 C5 C6 120.0 . .
C4 C5 C8 120.3(9) . .
C6A C5 C4A 123.7(11) . .
C6A C5 C8 124.5(12) . .
C4A C5 C8 111.7(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 171.2(10) . .
N2 C2 Ag1 173.9(12) . .
C10A C9 H9B 111.8 . .
C10A C9 C8 119.0(13) . 3_666
C8 C9 H9B 111.8 3_666 .
C8 C9 H9B 111.8 . .
C8 C9 H9A 109.7 3_666 .
C8 C9 H9A 109.7 . .
C8 C9 C10A 109.3(15) . .
C8 C9 C8 91.2(14) . 3_666
C10 C9 H9A 109.7 . .
C10 C9 C8 125.4(12) . .
C10 C9 C8 109.1(13) . 3_666
N4A C10A C9 113.9(15) . .
N4A C10A C11A 120.0 . .
C11A C10A C9 125.8(15) . .
C10A N4A C14A 120.0 . .
N4A C14A H14A 120.0 . .
C13A C14A N4A 120.0 . .
C13A C14A H14A 120.0 . .
C14A C13A H13A 120.0 . .
C12A C13A C14A 120.0 . .
C12A C13A H13A 120.0 . .
C13A C12A H12A 120.0 . .
C13A C12A C11A 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 173.6(10) . 2_445
N3 C7A H7A 118.0 . .
N3 C7A C6A 123.9(11) . .
C6A C7A H7A 118.0 . .
C5 C6A C7A 116.1(11) . .
C5 C6A H6A 122.0 . .
C7A C6A H6A 122.0 . .
C5 C4A H4A 121.9 . .
C3A C4A C5 116.1(11) . .
C3A C4A H4A 121.9 . .
N3 C3A H3A 118.1 . .
C4A C3A N3 123.7(11) . .
C4A C3A H3A 118.1 . .
C5 C8 C9 118.9(14) . 3_666
C5 C8 H8 110.5 . .
C9 C8 C5 116.0(13) . .
C9 C8 C9 88.8(14) . 3_666
C9 C8 H8 110.5 3_666 .
C9 C8 H8 110.5 . .
N4 C10 C9 120.7(7) . .
N4 C10 C11 120.0 . .
C11 C10 C9 118.7(7) . .
C10 N4 C14 120.0 . .
N4 C14 H14 120.0 . .
N4 C14 C13 120.0 . .
C13 C14 H14 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 C13 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 2.052(12) .
Ag1 C2 2.052(13) .
Fe1 N1 1.960(9) 3_465
Fe1 N1 1.960(9) .
Fe1 N3 2.026(6) .
Fe1 N3 2.026(6) 3_465
Fe1 N2 1.954(9) 4_565
Fe1 N2 1.954(9) 2_455
N1 C1 1.140(13) .
N3 C7 1.3900 .
N3 C3 1.3900 .
N3 C7A 1.391(2) .
N3 C3A 1.392(2) .
C7 H7 0.9500 .
C7 C6 1.3900 .
C6 H6 0.9500 .
C6 C5 1.3900 .
C5 C4 1.3900 .
C5 C6A 1.390(2) .
C5 C4A 1.392(2) .
C5 C8 1.530(17) .
C4 H4 0.9500 .
C4 C3 1.3900 .
C3 H3 0.9500 .
C2 N2 1.148(15) .
C9 H9B 1.0000 .
C9 H9A 1.0000 .
C9 C10A 1.55(2) .
C9 C8 1.52(2) .
C9 C8 1.62(3) 3_666
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 1.391(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 .
