#------------------------------------------------------------------------------
#$Date: 2019-07-04 03:16:03 +0300 (Thu, 04 Jul 2019) $
#$Revision: 216715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551947.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_1551947
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         'C14 H10 Ag Fe0.5 N4'
_chemical_formula_sum            'C14 H10 Ag Fe0.5 N4'
_chemical_formula_weight         370.05
_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                 122.644(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.296(5)
_cell_length_b                   16.684(9)
_cell_length_c                   12.654(7)
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.605
_cell_measurement_theta_min      2.268
_cell_volume                     1474.8(15)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0912
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12007
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.441
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5554
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1357 before and 0.0774 after correction. The Ratio of minimum to maximum transmission is 0.7449. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'light gray'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.667
_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         0.987
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0908
_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)+(0.0977P)²+13.3905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1500
_reflns_number_total             2731
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc02274k2.cif
_cod_data_source_block           a_CCDC3
_cod_original_cell_volume        1474.9(14)
_cod_original_formula_sum        'C14 H10 Ag Fe0.50 N4'
_cod_database_code               1551947
_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   0.956
_shelx_estimated_absorpt_t_min   0.827
_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 -0.46220(18) 0.26587(7) 0.28855(12) 0.1020(6) Uani 1 1 d . . . . .
Fe1 Fe -0.500000 0.500000 0.000000 0.0445(6) Uani 1 2 d S T P A .
N1 N -0.4937(15) 0.4210(6) 0.1334(10) 0.072(3) Uani 1 1 d . . . . .
N3 N -0.1882(10) 0.5146(5) 0.1260(7) 0.075(3) Uani 1 1 d D . . . .
C7 C -0.1159(12) 0.5287(9) 0.2522(8) 0.072(7) Uani 0.5 1 d G . . A 1
H7 H -0.199044 0.537680 0.278927 0.086 Uiso 0.5 1 calc R . . A 1
C6 C 0.0808(14) 0.5295(10) 0.3384(6) 0.092(9) Uani 0.5 1 d G . . A 1
H6 H 0.129203 0.539009 0.422832 0.110 Uiso 0.5 1 calc R . . A 1
C5 C 0.2051(9) 0.5161(9) 0.2984(9) 0.101(5) Uani 1 1 d DG U . A .
C4 C 0.1328(13) 0.5020(11) 0.1722(10) 0.115(14) Uani 0.5 1 d G . . A 1
H4 H 0.215939 0.493025 0.145499 0.138 Uiso 0.5 1 calc R . . A 1
C3 C -0.0639(14) 0.5012(9) 0.0860(7) 0.087(8) Uani 0.5 1 d G . . A 1
H3 H -0.112308 0.491696 0.001592 0.104 Uiso 0.5 1 calc R . . A 1
C1 C -0.4759(18) 0.3685(8) 0.1956(13) 0.078(4) Uani 1 1 d . . . . .
C2 C -0.448(2) 0.1575(9) 0.3725(13) 0.086(4) Uani 1 1 d . . . . .
C9 C 0.508(2) 0.5645(13) 0.5036(15) 0.126(7) Uani 1 1 d D . . . .
H9B H 0.410507 0.597449 0.504128 0.151 Uiso 0.5 1 calc R . . B 2
H9A H 0.405706 0.593922 0.503697 0.151 Uiso 0.5 1 calc R . . C 1
C10A C 0.656(3) 0.6160(18) 0.498(3) 0.149(6) Uani 0.5 1 d D U . D 2
N4A N 0.782(4) 0.5717(11) 0.481(2) 0.149(6) Uani 0.5 1 d G U . D 2
C14A C 0.934(4) 0.6094(17) 0.484(3) 0.149(6) Uani 0.5 1 d G U . D 2
H14A H 1.018376 0.579781 0.472815 0.179 Uiso 0.5 1 calc R . . D 2
C13A C 0.960(3) 0.6916(18) 0.505(3) 0.149(6) Uani 0.5 1 d G U . D 2
H13A H 1.062089 0.716863 0.507337 0.179 Uiso 0.5 1 calc R . . D 2
C12A C 0.835(4) 0.7359(11) 0.522(3) 0.149(6) Uani 0.5 1 d G U . D 2
H12A H 0.852105 0.790869 0.536296 0.179 Uiso 0.5 1 calc R . . D 2
C11A C 0.683(4) 0.6981(17) 0.519(3) 0.149(6) Uani 0.5 1 d G U . D 2
H11A H 0.598405 0.727795 0.530732 0.179 Uiso 0.5 1 calc R . . D 2
N2 N -0.4556(16) 0.0996(6) 0.4154(10) 0.076(3) Uani 1 1 d . . . . .
C7A C -0.091(3) 0.5850(8) 0.185(2) 0.131(7) Uani 0.5 1 d D U . A 2
H7A H -0.161445 0.632119 0.166017 0.157 Uiso 0.5 1 calc R . . A 2
C6A C 0.106(2) 0.5881(9) 0.270(2) 0.131(7) Uani 0.5 1 d D U . A 2
H6A H 0.167727 0.636122 0.306720 0.157 Uiso 0.5 1 calc R . . A 2
C4A C 0.119(3) 0.4444(10) 0.239(3) 0.131(7) Uani 0.5 1 d D U . A 2
H4A H 0.188775 0.397210 0.257083 0.157 Uiso 0.5 1 calc R . . A 2
C3A C -0.077(2) 0.4463(8) 0.150(3) 0.131(7) Uani 0.5 1 d D U . A 2
H3A H -0.136677 0.399953 0.104509 0.157 Uiso 0.5 1 calc R . . A 2
C8 C 0.420(2) 0.5053(10) 0.3975(14) 0.106(6) Uani 1 1 d . . . . .
H8 H 0.491918 0.504895 0.356456 0.127 Uiso 1 1 calc R . . A .
C10 C 0.668(3) 0.6210(13) 0.5351(18) 0.133(5) Uani 0.5 1 d D U . D 1
N4 N 0.750(3) 0.6673(13) 0.6434(17) 0.133(5) Uani 0.5 1 d DG U . D 1
C14 C 0.888(3) 0.7243(13) 0.667(2) 0.133(5) Uani 0.5 1 d G U . D 1
H14 H 0.942773 0.755250 0.739458 0.160 Uiso 0.5 1 calc R . . D 1
C13 C 0.944(3) 0.7349(13) 0.582(3) 0.133(5) Uani 0.5 1 d G U . D 1
H13 H 1.035857 0.773033 0.597957 0.160 Uiso 0.5 1 calc R . . D 1
C12 C 0.862(3) 0.6886(14) 0.474(2) 0.133(5) Uani 0.5 1 d G U . D 1
H12 H 0.898842 0.695764 0.417169 0.160 Uiso 0.5 1 calc R . . D 1
C11 C 0.724(3) 0.6317(14) 0.4504(18) 0.133(5) Uani 0.5 1 d DG U . D 1
H11 H 0.668743 0.600711 0.377881 0.160 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 175.9(6) . .
N1 Fe1 N1 180.0 3_465 .
N1 Fe1 N3 88.7(4) 3_465 3_465
N1 Fe1 N3 91.3(4) 3_465 .
N1 Fe1 N3 91.3(4) . 3_465
N1 Fe1 N3 88.7(4) . .
N3 Fe1 N3 180.0(3) . 3_465
N2 Fe1 N1 88.8(4) 4_565 .
N2 Fe1 N1 88.8(4) 2_455 3_465
N2 Fe1 N1 91.2(4) 4_565 3_465
N2 Fe1 N1 91.2(4) 2_455 .
N2 Fe1 N3 90.2(4) 2_455 .
N2 Fe1 N3 90.2(4) 4_565 3_465
N2 Fe1 N3 89.8(4) 4_565 .
N2 Fe1 N3 89.8(4) 2_455 3_465
N2 Fe1 N2 180.0(6) 4_565 2_455
C1 N1 Fe1 166.4(12) . .
C7 N3 Fe1 117.5(5) . .
C7 N3 C3 120.0 . .
C3 N3 Fe1 122.1(5) . .
C7A N3 Fe1 126.5(10) . .
C7A N3 C3A 116.8(15) . .
C3A N3 Fe1 116.6(9) . .
N3 C7 H7 120.0 . .
C6 C7 N3 120.0 . .
C6 C7 H7 120.0 . .
C7 C6 H6 120.0 . .
C7 C6 C5 120.0 . .
C5 C6 H6 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 C8 118.9(10) . .
C4 C5 C8 120.5(10) . .
C6A C5 C4A 122.9(15) . .
C6A C5 C8 125.3(13) . .
C4A C5 C8 111.9(13) . .
C5 C4 H4 120.0 . .
C3 C4 C5 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 173.1(12) . .
N2 C2 Ag1 174.4(14) . .
C10A C9 H9B 111.8 . .
C10A C9 C8 118.7(16) . 3_666
C8 C9 H9B 111.8 3_666 .
C8 C9 H9B 111.8 . .
C8 C9 H9A 109.1 3_666 .
C8 C9 H9A 109.1 . .
C8 C9 C10A 110.2(18) . .
C8 C9 C8 91.0(15) . 3_666
C10 C9 H9A 109.1 . .
C10 C9 C8 125.9(14) . .
C10 C9 C8 110.6(15) . 3_666
N4A C10A C9 113(2) . .
N4A C10A C11A 120.0 . .
C11A C10A C9 126(2) . .
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 171.2(12) . 2_445
N3 C7A H7A 118.5 . .
N3 C7A C6A 123.0(15) . .
C6A C7A H7A 118.5 . .
C5 C6A C7A 117.0(15) . .
C5 C6A H6A 121.5 . .
C7A C6A H6A 121.5 . .
C5 C4A H4A 121.5 . .
C3A C4A C5 117.0(15) . .
C3A C4A H4A 121.5 . .
N3 C3A C4A 122.8(16) . .
N3 C3A H3A 118.6 . .
C4A C3A H3A 118.6 . .
C5 C8 C9 120.8(15) . 3_666
C5 C8 H8 109.7 . .
C9 C8 C5 116.2(13) . .
C9 C8 C9 89.0(15) . 3_666
C9 C8 H8 109.7 3_666 .
C9 C8 H8 109.7 . .
N4 C10 C9 120.4(8) . .
N4 C10 C11 120.0 . .
C11 C10 C9 119.4(8) . .
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 . .
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 2.046(14) .
Ag1 C2 2.068(14) .
Fe1 N1 2.120(11) .
Fe1 N1 2.120(11) 3_465
Fe1 N3 2.201(7) 3_465
Fe1 N3 2.201(7) .
Fe1 N2 2.113(10) 2_455
Fe1 N2 2.113(10) 4_565
N1 C1 1.133(15) .
N3 C7 1.3900 .
N3 C3 1.3900 .
N3 C7A 1.390(2) .
N3 C3A 1.391(2) .
C7 H7 0.9300 .
C7 C6 1.3900 .
C6 H6 0.9300 .
C6 C5 1.3900 .
C5 C4 1.3900 .
C5 C6A 1.390(2) .
C5 C4A 1.392(2) .
C5 C8 1.540(15) .
C4 H4 0.9300 .
C4 C3 1.3900 .
C3 H3 0.9300 .
C2 N2 1.127(16) .
C9 H9B 0.9800 .
C9 H9A 0.9800 .
C9 C10A 1.53(2) .
C9 C8 1.57(3) 3_666
C9 C8 1.50(2) .
C9 C10 1.50(2) .
C10A N4A 1.3900 .
C10A C11A 1.3900 .
N4A C14A 1.3900 .
C14A H14A 0.9300 .
C14A C13A 1.3900 .
C13A H13A 0.9300 .
C13A C12A 1.3900 .
C12A H12A 0.9300 .
C12A C11A 1.3900 .
C11A H11A 0.9300 .
C7A H7A 0.9300 .
C7A C6A 1.391(2) .
C6A H6A 0.9300 .
C4A H4A 0.9300 .
C4A C3A 1.391(2) .
C3A H3A 0.9300 .
C8 H8 0.9800 .
C10 N4 1.3900 .
C10 C11 1.3900 .
N4 C14 1.3900 .
C14 H14 0.9300 .
C14 C13 1.3900 .
C13 H13 0.9300 .
C13 C12 1.3900 .
C12 H12 0.9300 .
C12 C11 1.3900 .
C11 H11 0.9300 .
