#------------------------------------------------------------------------------
#$Date: 2019-11-06 00:31:29 +0200 (Wed, 06 Nov 2019) $
#$Revision: 223361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/52/4515246.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_4515246
loop_
_publ_author_name
'Li, Cheng-Peng'
'Zhou, Hang'
'Wang, Jia-Jun'
'Liu, Bo-Lan'
'Wang, Si'
'Yang, Xi'
'Wang, Zhong-Liang'
'Liu, Chun-Sen'
'Du, Miao'
'Zhou, Wuzong'
_publ_section_title
;
 Mechanism-Property Correlation in Coordination Polymer Crystals towards
 Design of Superior Sorbent.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.9b16386
_journal_year                    2019
_chemical_formula_sum            'C17 H12 Ag Cr N6 O3.5'
_chemical_formula_weight         516.20
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.712(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5768(7)
_cell_length_b                   18.3357(13)
_cell_length_c                   10.6982(8)
_cell_measurement_reflns_used    3815
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.29
_cell_volume                     1789.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10265
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_correction_T_min  0.7450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0413P)²+20.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                2846
_reflns_number_total             3161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b16386_si_002.cif
_cod_data_source_block           243_Cr2O7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'NONE' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C17 H12 Ag Cr N6 O3.50'
_cod_database_code               4515246
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.1301(8) 0.0743(4) 0.8908(9) 0.049(2) Uani 1 1 d . . .
N2 N 0.6579(6) 0.0574(3) 0.9430(5) 0.0155(11) Uani 1 1 d . . .
N5 N 0.8382(7) 0.3374(3) 0.6865(7) 0.0317(15) Uani 1 1 d . . .
C16 C 0.7649(10) 0.2792(4) 0.6238(8) 0.0365(19) Uani 1 1 d . . .
H16 H 0.7410 0.2773 0.5309 0.044 Uiso 1 1 calc R . .
Ag1 Ag 0.38832(6) 0.06698(3) 1.06299(6) 0.0325(2) Uani 1 1 d . . .
Cr1 Cr 0.58871(12) -0.03328(7) 1.40037(11) 0.0270(3) Uani 1 1 d D . .
C1 C 0.8740(8) 0.0681(4) 0.8626(8) 0.0267(16) Uani 1 1 d . . .
N3 N 0.5523(6) 0.1040(3) 0.9604(5) 0.0156(11) Uani 1 1 d . . .
O1 O 0.5704(5) 0.0250(2) 1.2820(4) 0.0350(13) Uani 1 1 d D A .
C6 C 0.7479(7) 0.0962(3) 0.8982(7) 0.0186(14) Uani 1 1 d . . .
N4 N 0.7052(6) 0.1682(3) 0.8892(5) 0.0168(11) Uani 1 1 d . . .
C14 C 0.7541(7) 0.2255(3) 0.8204(7) 0.0204(14) Uani 1 1 d . . .
C8 C 0.4931(11) 0.2364(5) 0.9221(11) 0.0499(11) Uani 1 1 d U . .
C18 C 0.8319(8) 0.2843(3) 0.8896(8) 0.0266(16) Uani 1 1 d . . .
H18 H 0.8568 0.2873 0.9824 0.032 Uiso 1 1 calc R . .
C3 C 1.1127(9) 0.0196(4) 0.8027(8) 0.0365(19) Uani 1 1 d . . .
H3 H 1.1952 0.0039 0.7781 0.044 Uiso 1 1 calc R . .
C15 C 0.7224(9) 0.2218(4) 0.6876(8) 0.0301(17) Uani 1 1 d . . .
H15 H 0.6725 0.1808 0.6401 0.036 Uiso 1 1 calc R . .
N6 N 0.5542(9) 0.2856(4) 1.0189(9) 0.0516(11) Uani 1 1 d U . .
C2 C 1.0098(9) 0.0984(4) 0.9159(10) 0.041(2) Uani 1 1 d . . .
H2 H 1.0189 0.1388 0.9736 0.049 Uiso 1 1 calc R . .
C12 C 0.2914(11) 0.3176(5) 0.8350(11) 0.0527(11) Uani 1 1 d U . .
H12 H 0.2014 0.3305 0.7717 0.063 Uiso 1 1 calc R . .
C5 C 0.8580(9) 0.0107(4) 0.7770(9) 0.038(2) Uani 1 1 d . . .
H5 H 0.7650 -0.0114 0.7389 0.046 Uiso 1 1 calc R . .
C13 C 0.3635(11) 0.2465(5) 0.8273(11) 0.0513(11) Uani 1 1 d U . .
H13 H 0.3221 0.2111 0.7615 0.062 Uiso 1 1 calc R . .
O2 O 0.4549(7) -0.0226(3) 1.4744(6) 0.042(3) Uani 0.50 1 d PDU . .
C17 C 0.8715(8) 0.3388(4) 0.8164(8) 0.0316(17) Uani 1 1 d . . .
H17 H 0.9255 0.3793 0.8619 0.038 Uiso 1 1 calc R . .
C10 C 0.4814(11) 0.3473(5) 1.0217(11) 0.0532(11) Uani 1 1 d U . .
H10 H 0.5211 0.3814 1.0902 0.064 Uiso 1 1 calc R . .
C4 C 0.9807(10) -0.0141(5) 0.7475(10) 0.047(2) Uani 1 1 d . . .
H4 H 0.9734 -0.0541 0.6894 0.057 Uiso 1 1 calc R . .
C7 C 0.5812(7) 0.1699(3) 0.9268(6) 0.0143(12) Uani 1 1 d . . .
C11 C 0.3563(11) 0.3622(5) 0.9325(11) 0.0534(11) Uani 1 1 d U . .
H11 H 0.3100 0.4073 0.9383 0.064 Uiso 1 1 calc R . .
O3 O 0.4709(9) -0.0952(4) 1.3689(8) 0.046(3) Uani 0.50 1 d PD A 1
O4 O 0.7543(8) -0.0564(4) 1.4677(7) 0.037(2) Uani 0.50 1 d PDU A 1
O3' O 0.5643(9) -0.1209(3) 1.3354(7) 0.026(2) Uani 0.50 1 d PD A 2
O4' O 0.7510(7) -0.0309(4) 1.5134(7) 0.037(2) Uani 0.50 1 d PDU A 2
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'
Cr Cr 0.3209 0.6236 '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'
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 N1 C3 117.1(8) . .
C2 N1 Ag1 124.6(7) . 1_655
C3 N1 Ag1 110.2(5) . 1_655
C6 N2 N3 107.6(5) . .
C6 N2 Ag1 131.5(4) . 3_657
N3 N2 Ag1 118.1(4) . 3_657
C17 N5 C16 117.5(6) . .
C17 N5 Ag1 123.6(5) . 4_665
C16 N5 Ag1 118.8(5) . 4_665
N5 C16 C15 123.2(8) . .
N5 C16 H16 118.4 . .
C15 C16 H16 118.4 . .
N3 Ag1 N2 115.70(17) . 3_657
N3 Ag1 N5 109.88(19) . 4_566
N2 Ag1 N5 133.19(19) 3_657 4_566
N3 Ag1 O1 98.76(16) . .
N2 Ag1 O1 78.58(16) 3_657 .
N5 Ag1 O1 84.7(2) 4_566 .
N3 Ag1 N1 106.9(2) . 1_455
N2 Ag1 N1 84.2(2) 3_657 1_455
N5 Ag1 N1 92.7(2) 4_566 1_455
O1 Ag1 N1 153.47(19) . 1_455
O3 Cr1 O4 117.4(3) . .
O3 Cr1 O1 114.2(3) . .
O4 Cr1 O1 112.7(3) . .
O3 Cr1 O4' 129.3(4) . .
O4 Cr1 O4' 24.3(4) . .
O1 Cr1 O4' 114.0(3) . .
O3 Cr1 O2 65.8(5) . .
O4 Cr1 O2 127.3(4) . .
O1 Cr1 O2 111.5(2) . .
O4' Cr1 O2 109.2(3) . .
O3 Cr1 O3' 40.7(4) . .
O4 Cr1 O3' 85.9(4) . .
O1 Cr1 O3' 109.1(2) . .
O4' Cr1 O3' 107.4(3) . .
O2 Cr1 O3' 105.2(3) . .
O3 Cr1 O2 104.7(3) . 3_658
O4 Cr1 O2 103.6(3) . 3_658
O1 Cr1 O2 102.0(2) . 3_658
O4' Cr1 O2 79.8(4) . 3_658
O2 Cr1 O2 39.5(4) . 3_658
O3' Cr1 O2 140.9(3) . 3_658
C2 C1 C5 119.2(7) . .
C2 C1 C6 120.2(7) . .
C5 C1 C6 120.6(7) . .
C7 N3 N2 108.0(5) . .
C7 N3 Ag1 129.8(4) . .
N2 N3 Ag1 121.5(4) . .
Cr1 O1 Ag1 142.0(2) . .
N2 C6 N4 109.3(5) . .
N2 C6 C1 126.0(5) . .
N4 C6 C1 124.7(5) . .
C7 N4 C6 105.5(5) . .
C7 N4 C14 125.6(5) . .
C6 N4 C14 126.8(5) . .
C15 C14 C18 120.5(6) . .
C15 C14 N4 119.5(6) . .
C18 C14 N4 120.0(6) . .
C13 C8 N6 124.2(8) . .
C13 C8 C7 121.5(9) . .
N6 C8 C7 114.3(9) . .
C14 C18 C17 116.8(7) . .
C14 C18 H18 121.6 . .
C17 C18 H18 121.6 . .
N1 C3 C4 122.5(7) . .
N1 C3 H3 118.8 . .
C4 C3 H3 118.8 . .
C14 C15 C16 118.1(7) . .
C14 C15 H15 120.9 . .
C16 C15 H15 120.9 . .
C10 N6 C8 118.1(9) . .
N1 C2 C1 123.3(8) . .
N1 C2 H2 118.3 . .
C1 C2 H2 118.3 . .
C11 C12 C13 118.1(10) . .
C11 C12 H12 120.9 . .
C13 C12 H12 120.9 . .
C1 C5 C4 118.3(8) . .
C1 C5 H5 120.9 . .
C4 C5 H5 120.9 . .
C8 C13 C12 114.4(10) . .
C8 C13 H13 122.8 . .
C12 C13 H13 122.8 . .
O2 O2 Cr1 75.7(5) 3_658 .
O2 O2 Cr1 64.8(4) 3_658 3_658
Cr1 O2 Cr1 140.5(4) . 3_658
N5 C17 C18 123.7(7) . .
N5 C17 H17 118.1 . .
C18 C17 H17 118.1 . .
C11 C10 N6 121.8(11) . .
C11 C10 H10 119.1 . .
N6 C10 H10 119.1 . .
C3 C4 C5 119.4(8) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N3 C7 N4 109.6(5) . .
N3 C7 C8 127.2(6) . .
N4 C7 C8 123.2(6) . .
C10 C11 C12 123.4(10) . .
C10 C11 H11 118.3 . .
C12 C11 H11 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.335(10) .
N1 C3 1.352(11) .
N1 Ag1 2.599(8) 1_655
N2 C6 1.316(8) .
N2 N3 1.379(7) .
N2 Ag1 2.321(5) 3_657
N5 C17 1.327(10) .
N5 C16 1.340(10) .
N5 Ag1 2.332(5) 4_665
C16 C15 1.381(10) .
C16 H16 0.9500 .
Ag1 N3 2.276(5) .
Ag1 N2 2.320(5) 3_657
Ag1 N5 2.332(6) 4_566
Ag1 O1 2.577(4) .
Ag1 N1 2.599(8) 1_455
Cr1 O3 1.563(6) .
Cr1 O4 1.587(6) .
Cr1 O1 1.625(4) .
Cr1 O4' 1.654(6) .
Cr1 O2 1.711(5) .
Cr1 O3' 1.738(6) .
Cr1 O2 1.832(6) 3_658
C1 C2 1.369(11) .
C1 C5 1.373(11) .
C1 C6 1.466(9) .
N3 C7 1.313(8) .
C6 N4 1.377(8) .
N4 C7 1.365(8) .
N4 C14 1.440(8) .
C14 C15 1.362(10) .
C14 C18 1.389(10) .
C8 C13 1.355(15) .
C8 N6 1.364(13) .
C8 C7 1.475(10) .
C18 C17 1.391(10) .
C18 H18 0.9500 .
C3 C4 1.369(13) .
C3 H3 0.9500 .
C15 H15 0.9500 .
N6 C10 1.334(11) .
C2 H2 0.9500 .
C12 C11 1.322(15) .
C12 C13 1.489(12) .
C12 H12 0.9500 .
C5 C4 1.383(10) .
C5 H5 0.9500 .
C13 H13 0.9500 .
O2 O2 1.202(14) 3_658
O2 Cr1 1.832(5) 3_658
C17 H17 0.9500 .
C10 C11 1.314(14) .
C10 H10 0.9500 .
C4 H4 0.9500 .
C11 H11 0.9500 .
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
_geom_torsion_site_symmetry_4
C17 N5 C16 C15 0.5(11) . .
Ag1 N5 C16 C15 -176.1(6) 4_665 .
C6 N2 N3 C7 -0.4(7) . .
Ag1 N2 N3 C7 -163.6(4) 3_657 .
C6 N2 N3 Ag1 -171.4(4) . .
Ag1 N2 N3 Ag1 25.4(6) 3_657 .
N2 Ag1 N3 C7 166.4(5) 3_657 .
N5 Ag1 N3 C7 -24.6(6) 4_566 .
O1 Ag1 N3 C7 -112.1(5) . .
N1 Ag1 N3 C7 74.8(6) 1_455 .
N2 Ag1 N3 N2 -24.8(6) 3_657 .
N5 Ag1 N3 N2 144.2(4) 4_566 .
O1 Ag1 N3 N2 56.7(5) . .
N1 Ag1 N3 N2 -116.4(5) 1_455 .
O3 Cr1 O1 Ag1 13.5(6) . .
O4 Cr1 O1 Ag1 150.7(4) . .
O4' Cr1 O1 Ag1 177.1(4) . .
O2 Cr1 O1 Ag1 -58.7(4) . .
O3' Cr1 O1 Ag1 57.1(5) . .
O2 Cr1 O1 Ag1 -98.8(4) 3_658 .
N3 Ag1 O1 Cr1 -149.7(4) . .
N2 Ag1 O1 Cr1 -35.0(4) 3_657 .
N5 Ag1 O1 Cr1 101.0(4) 4_566 .
N1 Ag1 O1 Cr1 15.4(6) 1_455 .
N3 N2 C6 N4 1.6(7) . .
Ag1 N2 C6 N4 161.7(4) 3_657 .
N3 N2 C6 C1 -178.2(7) . .
Ag1 N2 C6 C1 -18.1(11) 3_657 .
C2 C1 C6 N2 -126.7(8) . .
C5 C1 C6 N2 52.6(11) . .
C2 C1 C6 N4 53.5(11) . .
C5 C1 C6 N4 -127.2(8) . .
N2 C6 N4 C7 -2.1(7) . .
C1 C6 N4 C7 177.7(7) . .
N2 C6 N4 C14 -166.2(6) . .
C1 C6 N4 C14 13.6(11) . .
C7 N4 C14 C15 -96.9(8) . .
C6 N4 C14 C15 64.2(9) . .
C7 N4 C14 C18 82.6(8) . .
C6 N4 C14 C18 -116.4(7) . .
C15 C14 C18 C17 1.5(10) . .
N4 C14 C18 C17 -178.0(6) . .
C2 N1 C3 C4 -4.8(13) . .
Ag1 N1 C3 C4 145.4(7) 1_655 .
C18 C14 C15 C16 -2.4(11) . .
N4 C14 C15 C16 177.0(6) . .
N5 C16 C15 C14 1.5(12) . .
C13 C8 N6 C10 0.7(13) . .
C7 C8 N6 C10 -179.9(7) . .
C3 N1 C2 C1 3.7(14) . .
Ag1 N1 C2 C1 -141.8(7) 1_655 .
C5 C1 C2 N1 -1.3(13) . .
C6 C1 C2 N1 178.0(8) . .
C2 C1 C5 C4 -0.2(12) . .
C6 C1 C5 C4 -179.5(7) . .
N6 C8 C13 C12 1.0(12) . .
C7 C8 C13 C12 -178.2(7) . .
C11 C12 C13 C8 -1.8(12) . .
O3 Cr1 O2 O2 169.6(7) . 3_658
O4 Cr1 O2 O2 62.7(7) . 3_658
O1 Cr1 O2 O2 -82.6(6) . 3_658
O4' Cr1 O2 O2 44.2(6) . 3_658
O3' Cr1 O2 O2 159.2(5) . 3_658
O3 Cr1 O2 Cr1 169.6(7) . 3_658
O4 Cr1 O2 Cr1 62.7(7) . 3_658
O1 Cr1 O2 Cr1 -82.6(6) . 3_658
O4' Cr1 O2 Cr1 44.2(6) . 3_658
O3' Cr1 O2 Cr1 159.2(5) . 3_658
O2 Cr1 O2 Cr1 -0.001(1) 3_658 3_658
C16 N5 C17 C18 -1.5(11) . .
Ag1 N5 C17 C18 174.9(5) 4_665 .
C14 C18 C17 N5 0.5(11) . .
C8 N6 C10 C11 -1.9(13) . .
N1 C3 C4 C5 3.4(14) . .
C1 C5 C4 C3 -0.8(13) . .
N2 N3 C7 N4 -0.9(7) . .
Ag1 N3 C7 N4 169.1(4) . .
N2 N3 C7 C8 176.2(7) . .
Ag1 N3 C7 C8 -13.8(11) . .
C6 N4 C7 N3 1.8(7) . .
C14 N4 C7 N3 166.2(6) . .
C6 N4 C7 C8 -175.4(7) . .
C14 N4 C7 C8 -11.0(11) . .
C13 C8 C7 N3 -72.3(11) . .
N6 C8 C7 N3 108.3(9) . .
C13 C8 C7 N4 104.4(9) . .
N6 C8 C7 N4 -74.9(9) . .
N6 C10 C11 C12 1.2(15) . .
C13 C12 C11 C10 0.7(14) . .
