#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/76/1517628.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_1517628
loop_
_publ_author_name
'Jeffrey S. Ovens'
'Kimberley N. Truong'
'Daniel B. Leznoff'
_publ_section_title
;
 Targeting [AuCl2(CN)2]- units as halophilic building blocks in
 coordination polymers
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              127
_journal_page_last               135
_journal_volume                  403
_journal_year                    2013
_chemical_formula_moiety         'C24 H16 Au2 Cl2 Cu1 N8'
_chemical_formula_sum            'C24 H16 Au2 Cl2 Cu N8'
_chemical_formula_weight         944.83
_chemical_name_systematic        ?
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1343(4)
_cell_length_b                   16.3411(4)
_cell_length_c                   11.1500(3)
_cell_measurement_reflns_used    4805
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.49
_cell_volume                     2757.52(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994)
 CRYSTALS (Watkin, 1988) 
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10885
_diffrn_reflns_theta_full        26.237
_diffrn_reflns_theta_max         26.237
_diffrn_reflns_theta_min         1.834
_exptl_absorpt_coefficient_mu    11.602
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4367
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1793
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1149
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.0006220
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.01P)² + 0.07P] 
 ,where P=(max(Fo,0) + 2Fc)/3  
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0427
_refine_ls_wR_factor_gt          0.0376
_refine_ls_wR_factor_ref         0.0370
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1181
_reflns_number_total             1521
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            ICA-2013-403-127-135-7.cif
_cod_data_source_block           Cu_bipy_Au1_Au3Cl-7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'C24 H16 Au2 Cl2 Cu1 N8'
_cod_database_code               1517628
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,z
x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,z+1/2
x,y,-z+1/2
-x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Au1 Au 0.5000 0.31683(4) 0.7500 0.0419 1.0000 Uani S T
Au3 Au 0.5000 0.10552(4) 0.7500 0.0531 1.0000 Uani S T
Cu1 Cu 0.5000 0.33334(10) 0.2500 0.0264 1.0000 Uani S T
Cl3 Cl 0.4277(4) 0.1022(4) 0.9323(6) 0.0849 0.5000 Uani . .
N1 N 0.5000 0.3295(6) 0.4709(9) 0.0473 1.0000 Uani S T
N3 N 0.3221(16) 0.1063(13) 0.6181(19) 0.0943 0.5000 Uani . .
N4 N 0.5953(5) 0.2463(5) 0.2500 0.0329 1.0000 Uani DS T
N5 N 0.9060(5) -0.0769(4) 0.2500 0.0272 1.0000 Uani DS T
C1 C 0.5000 0.3219(7) 0.5733(10) 0.0432 1.0000 Uani S T
C3 C 0.3836(13) 0.1070(13) 0.6619(19) 0.0562 0.5000 Uani . .
C4 C 0.6684(6) 0.2507(7) 0.3132(9) 0.0374 0.5000 Uani D .
C5 C 0.5861(7) 0.1819(6) 0.1733(8) 0.0324 0.5000 Uani D .
C6 C 0.7300(8) 0.1913(6) 0.3158(10) 0.0468 0.5000 Uani D .
C7 C 0.6448(6) 0.1186(7) 0.1701(9) 0.0427 0.5000 Uani D .
C8 C 0.7207(6) 0.1198(6) 0.2500 0.0411 1.0000 Uani DS T
C9 C 0.7856(6) 0.0534(5) 0.2500 0.0362 1.0000 Uani DS T
C10 C 0.7892(7) -0.0028(6) 0.3416(10) 0.0499 0.5000 Uani D .
C11 C 0.8442(6) 0.0432(7) 0.1656(9) 0.0373 0.5000 Uani D .
C12 C 0.8486(6) -0.0687(7) 0.3383(9) 0.0396 0.5000 Uani D .
C13 C 0.9026(8) -0.0216(6) 0.1678(10) 0.0414 0.5000 Uani D .
H41 H 0.6704 0.3005 0.3592 0.07(2) 0.5000 Uiso R .
H51 H 0.5344 0.1888 0.1244 0.06(2) 0.5000 Uiso R .
H61 H 0.7830 0.1909 0.3629 0.08(2) 0.5000 Uiso R .
H71 H 0.6454 0.0716 0.1192 0.07(2) 0.5000 Uiso R .
H101 H 0.7660 0.0099 0.4192 0.10(2) 0.5000 Uiso R .
H111 H 0.8389 0.0716 0.0907 0.09(2) 0.5000 Uiso R .
H121 H 0.8612 -0.0934 0.4144 0.09(2) 0.5000 Uiso R .
H131 H 0.9346 -0.0296 0.0946 0.09(2) 0.5000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 10_656 Au1 Au3 . 92.4(3) yes
C1 10_656 Au1 C1 . 175.1(7) yes
Au3 . Au1 C1 . 92.4(3) yes
C3 14_556 Au3 C3 5_655 178.6(12) yes
C3 14_556 Au3 C3 10_656 121.7(11) yes
C3 5_655 Au3 C3 10_656 58.3(11) yes
C3 14_556 Au3 Cl3 10_656 147.4(6) yes
C3 5_655 Au3 Cl3 10_656 32.6(6) yes
C3 10_656 Au3 Cl3 10_656 90.9(6) yes
C3 14_556 Au3 Cl3 14_556 90.9(6) yes
C3 5_655 Au3 Cl3 14_556 89.2(6) yes
C3 10_656 Au3 Cl3 14_556 147.4(6) yes
Cl3 10_656 Au3 Cl3 14_556 56.6(3) yes
C3 14_556 Au3 Cl3 5_655 89.2(6) yes
C3 5_655 Au3 Cl3 5_655 90.9(6) yes
C3 10_656 Au3 Cl3 5_655 32.6(6) yes
Cl3 10_656 Au3 Cl3 5_655 123.4(3) yes
Cl3 14_556 Au3 Cl3 5_655 177.3(3) yes
C3 14_556 Au3 Au1 . 89.3(6) yes
C3 5_655 Au3 Au1 . 89.3(6) yes
C3 10_656 Au3 Au1 . 89.3(6) yes
Cl3 10_656 Au3 Au1 . 91.35(15) yes
Cl3 14_556 Au3 Au1 . 91.35(15) yes
C3 14_556 Au3 Cl3 . 32.6(6) yes
C3 5_655 Au3 Cl3 . 147.4(6) yes
C3 10_656 Au3 Cl3 . 89.2(6) yes
Cl3 10_656 Au3 Cl3 . 177.3(3) yes
Cl3 14_556 Au3 Cl3 . 123.4(3) yes
C3 14_556 Au3 C3 . 58.3(11) yes
C3 5_655 Au3 C3 . 121.7(11) yes
C3 10_656 Au3 C3 . 178.6(12) yes
Cl3 10_656 Au3 C3 . 89.2(6) yes
Cl3 14_556 Au3 C3 . 32.6(6) yes
Cl3 5_655 Au3 Au1 . 91.35(15) yes
Cl3 5_655 Au3 Cl3 . 56.6(3) yes
Au1 . Au3 Cl3 . 91.35(15) yes
Cl3 5_655 Au3 C3 . 147.4(6) yes
Au1 . Au3 C3 . 89.3(6) yes
Cl3 . Au3 C3 . 90.9(6) yes
N1 10_655 Cu1 N5 3_455 91.04(16) yes
N1 10_655 Cu1 N5 7_655 91.04(16) yes
N5 3_455 Cu1 N5 7_655 88.2(4) yes
N1 10_655 Cu1 N4 5_655 88.98(16) yes
N5 3_455 Cu1 N4 5_655 90.5(3) yes
N5 7_655 Cu1 N4 5_655 178.7(3) yes
N1 10_655 Cu1 N1 . 177.1(5) yes
N5 3_455 Cu1 N1 . 91.04(16) yes
N5 7_655 Cu1 N1 . 91.04(16) yes
N4 5_655 Cu1 N1 . 88.98(16) yes
N1 10_655 Cu1 N4 . 88.98(16) yes
N5 3_455 Cu1 N4 . 178.7(3) yes
N5 7_655 Cu1 N4 . 90.5(3) yes
N4 5_655 Cu1 N4 . 90.8(4) yes
N1 . Cu1 N4 . 88.98(16) yes
Cl3 5_655 Cl3 N3 14_556 160.5(8) yes
Cl3 5_655 Cl3 Au3 . 61.71(16) yes
N3 14_556 Cl3 Au3 . 98.9(8) yes
Cl3 5_655 Cl3 C3 14_556 122.4(10) yes
N3 14_556 Cl3 C3 14_556 38.2(10) yes
Au3 . Cl3 C3 14_556 60.7(10) yes
Cu1 . N1 C1 . 175.3(10) yes
Cl3 14_556 N3 C3 . 47.2(15) yes
C5 14_555 N4 C4 14_555 117.8(9) yes
C5 14_555 N4 Cu1 . 118.0(6) yes
C4 14_555 N4 Cu1 . 124.1(7) yes
C5 14_555 N4 C4 . 78.0(7) yes
C4 14_555 N4 C4 . 64.9(9) yes
Cu1 . N4 C4 . 124.1(7) yes
C5 14_555 N4 C5 . 77.7(9) yes
C4 14_555 N4 C5 . 78.0(7) yes
Cu1 . N4 C5 . 118.0(6) yes
C4 . N4 C5 . 117.8(9) yes
C12 14_555 N5 C13 14_555 115.6(10) yes
C12 14_555 N5 Cu1 3_545 122.1(6) yes
C13 14_555 N5 Cu1 3_545 122.1(7) yes
C12 14_555 N5 C12 . 96.4(10) yes
C13 14_555 N5 C12 . 51.0(6) yes
Cu1 3_545 N5 C12 . 122.1(6) yes
C12 14_555 N5 C13 . 51.0(6) yes
C13 14_555 N5 C13 . 90.7(11) yes
Cu1 3_545 N5 C13 . 122.1(7) yes
C12 . N5 C13 . 115.6(10) yes
Au1 . C1 N1 . 176.3(11) yes
Au3 . C3 N3 . 178(2) yes
Au3 . C3 Cl3 14_556 86.7(11) yes
N3 . C3 Cl3 14_556 95(2) yes
C4 14_555 C4 C5 14_555 95.1(5) yes
C4 14_555 C4 N4 . 57.6(5) yes
C5 14_555 C4 N4 . 52.3(5) yes
C4 14_555 C4 C6 . 91.2(6) yes
C5 14_555 C4 C6 . 91.6(9) yes
N4 . C4 C6 . 123.7(12) yes
C4 14_555 C4 H41 . 122.2 no
C5 14_555 C4 H41 . 122.7 no
N4 . C4 H41 . 111.1 no
C6 . C4 H41 . 125.2 no
C4 14_555 C5 C5 14_555 84.9(5) yes
C4 14_555 C5 N4 . 49.7(4) yes
C5 14_555 C5 N4 . 51.1(4) yes
C4 14_555 C5 C7 . 91.5(9) yes
C5 14_555 C5 C7 . 91.5(6) yes
N4 . C5 C7 . 122.3(11) yes
C4 14_555 C5 H51 . 125.1 no
C5 14_555 C5 H51 . 124.5 no
N4 . C5 H51 . 110.4 no
C7 . C5 H51 . 127.3 no
C6 14_555 C6 C4 . 88.8(6) yes
C6 14_555 C6 C7 14_555 95.1(5) yes
C4 . C6 C7 14_555 88.9(9) yes
C6 14_555 C6 C8 . 58.1(5) yes
C4 . C6 C8 . 121.7(12) yes
C7 14_555 C6 C8 . 53.4(5) yes
C6 14_555 C6 H61 . 123.3 no
C4 . C6 H61 . 126.6 no
C7 14_555 C6 H61 . 124.0 no
C8 . C6 H61 . 111.7 no
C5 . C7 C6 14_555 87.9(9) yes
C5 . C7 C7 14_555 88.5(6) yes
C6 14_555 C7 C7 14_555 84.9(5) yes
C5 . C7 C8 . 119.3(11) yes
C6 14_555 C7 C8 . 50.0(5) yes
C7 14_555 C7 C8 . 52.2(4) yes
C5 . C7 H71 . 129.1 no
C6 14_555 C7 H71 . 126.0 no
C7 14_555 C7 H71 . 126.5 no
C8 . C7 H71 . 111.6 no
C7 14_555 C8 C7 . 75.5(9) yes
C7 14_555 C8 C6 14_555 114.5(10) yes
C7 . C8 C6 14_555 76.5(7) yes
C7 14_555 C8 C6 . 76.5(7) yes
C7 . C8 C6 . 114.5(10) yes
C6 14_555 C8 C6 . 63.9(10) yes
C7 14_555 C8 C9 . 121.4(7) yes
C7 . C8 C9 . 121.4(7) yes
C6 14_555 C8 C9 . 123.8(8) yes
C6 . C8 C9 . 123.8(8) yes
C8 . C9 C10 14_555 121.5(7) yes
C8 . C9 C11 14_555 123.5(7) yes
C10 14_555 C9 C11 14_555 115.1(11) yes
C8 . C9 C10 . 121.5(7) yes
C10 14_555 C9 C10 . 95.9(11) yes
C11 14_555 C9 C10 . 49.6(6) yes
C8 . C9 C11 . 123.5(7) yes
C10 14_555 C9 C11 . 49.6(6) yes
C11 14_555 C9 C11 . 92.4(11) yes
C10 . C9 C11 . 115.1(11) yes
C9 . C10 C13 14_555 96.4(9) yes
C9 . C10 C11 14_555 61.9(7) yes
C13 14_555 C10 C11 14_555 52.1(7) yes
C9 . C10 C12 . 121.3(12) yes
C13 14_555 C10 C12 . 40.0(6) yes
C11 14_555 C10 C12 . 92.2(11) yes
C9 . C10 H101 . 120.7 no
C13 14_555 C10 H101 . 117.0 no
C11 14_555 C10 H101 . 101.0 no
C12 . C10 H101 . 115.3 no
C9 . C11 C12 14_555 99.8(8) yes
C9 . C11 C10 14_555 68.6(6) yes
C12 14_555 C11 C10 14_555 50.0(7) yes
C9 . C11 C13 . 121.4(12) yes
C12 14_555 C11 C13 . 37.8(6) yes
C10 14_555 C11 C13 . 87.8(11) yes
C9 . C11 H111 . 120.7 no
C12 14_555 C11 H111 . 117.7 no
C10 14_555 C11 H111 . 101.5 no
C13 . C11 H111 . 116.1 no
C10 . C12 N5 . 121.3(12) yes
C10 . C12 C11 14_555 37.9(6) yes
N5 . C12 C11 14_555 96.2(8) yes
C10 . C12 C13 14_555 86.6(10) yes
N5 . C12 C13 14_555 63.0(6) yes
C11 14_555 C12 C13 14_555 48.8(7) yes
C10 . C12 H121 . 115.3 no
N5 . C12 H121 . 119.1 no
C11 14_555 C12 H121 . 116.7 no
C13 14_555 C12 H121 . 101.4 no
C11 . C13 C10 14_555 40.1(6) yes
C11 . C13 N5 . 125.2(12) yes
C10 14_555 C13 N5 . 101.9(9) yes
C11 . C13 C13 14_555 91.0(6) yes
C10 14_555 C13 C13 14_555 93.4(5) yes
N5 . C13 C13 14_555 44.6(5) yes
C11 . C13 C12 14_555 93.4(11) yes
C10 14_555 C13 C12 14_555 53.3(7) yes
N5 . C13 C12 14_555 66.0(7) yes
C13 14_555 C13 C12 14_555 93.5(8) yes
C11 . C13 H131 . 114.5 no
C10 14_555 C13 H131 . 118.0 no
N5 . C13 H131 . 119.3 no
C13 14_555 C13 H131 . 148.4 no
C12 14_555 C13 H131 . 102.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C1 10_656 1.972(12) yes
Au1 Au3 . 3.4530(10) yes
Au1 C1 . 1.972(12) yes
Au3 C3 14_556 2.02(2) yes
Au3 C3 5_655 2.02(2) yes
Au3 C3 10_656 2.02(2) yes
Au3 Cl3 10_656 2.309(6) yes
Au3 Cl3 14_556 2.309(6) yes
Au3 Cl3 5_655 2.309(6) yes
Au3 Cl3 . 2.309(6) yes
Au3 C3 . 2.02(2) yes
Cu1 N1 10_655 2.464(10) yes
Cu1 N5 3_455 2.043(8) yes
Cu1 N5 7_655 2.043(8) yes
Cu1 N4 5_655 2.026(8) yes
Cu1 N1 . 2.464(10) yes
Cu1 N4 . 2.026(8) yes
Cl3 Cl3 5_655 2.189(12) yes
Cl3 N3 14_556 1.70(2) yes
Cl3 C3 14_556 1.25(2) yes
N1 C1 . 1.148(15) yes
N3 C3 . 1.05(2) yes
N4 C5 14_555 1.363(9) yes
N4 C4 14_555 1.313(8) yes
N4 C4 . 1.313(8) yes
N4 C5 . 1.363(9) yes
N5 C12 14_555 1.321(9) yes
N5 C13 14_555 1.289(9) yes
N5 C12 . 1.321(9) yes
N5 C13 . 1.289(9) yes
C4 C4 14_555 1.41(2) yes
C4 C5 14_555 1.685(14) yes
C4 C6 . 1.347(9) yes
C4 H41 . 0.963 no
C5 C5 14_555 1.711(19) yes
C5 C7 . 1.363(9) yes
C5 H51 . 0.960 no
C6 C6 14_555 1.47(2) yes
C6 C7 14_555 1.760(15) yes
C6 C8 . 1.387(9) yes
C6 H61 . 0.959 no
C7 C7 14_555 1.78(2) yes
C7 C8 . 1.454(9) yes
C7 H71 . 0.956 no
C8 C9 . 1.464(13) yes
C9 C10 14_555 1.375(9) yes
C9 C11 14_555 1.303(8) yes
C9 C10 . 1.375(9) yes
C9 C11 . 1.303(8) yes
C10 C13 14_555 1.746(17) yes
C10 C11 14_555 1.125(14) yes
C10 C12 . 1.402(9) yes
C10 H101 . 0.957 no
C11 C12 14_555 1.830(16) yes
C11 C13 . 1.379(9) yes
C11 H111 . 0.959 no
C12 C13 14_555 1.125(13) yes
C12 H121 . 0.959 no
C13 C13 14_555 1.83(2) yes
C13 H131 . 0.958 no
