#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:49:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180156 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/52/7105272.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_7105272
loop_
_publ_author_name
'Dhara, Koushik'
'Saha, Uday Chand'
'Dan, Abhijit'
'Sarkar, Sandipan'
'Manassero, Mario'
'Chattopadhyay, Pabitra'
_publ_section_title
;
 A new water-soluble copper(II) complex as a selective fluorescent
 sensor for azide ion.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1754
_journal_page_last               1756
_journal_paper_doi               10.1039/b919937c
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C17 H24 Cu3 N14 O3'
_chemical_formula_sum            'C17 H24 Cu3 N14 O3'
_chemical_formula_weight         663.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             09-10-27
_audit_creation_method           'from The Personal SDP version 2.1.1'
_audit_update_record
;
2008-06-12 # Formatted by publCIF
;
_cell_angle_alpha                72.91(1)
_cell_angle_beta                 86.75(1)
_cell_angle_gamma                86.52(1)
_cell_formula_units_Z            2
_cell_length_a                   10.005(1)
_cell_length_b                   10.063(1)
_cell_length_c                   13.026(1)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    150
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1250.2(2)
_computing_cell_refinement       'Bruker SMART(Bruker, 2007)'
_computing_data_collection       'Bruker SMART(Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT(Bruker, 2007)'
_computing_structure_refinement
' Full-matrix least-squares (The Personal SDP, 1991)'
_computing_structure_solution
' SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector       'Bruker SMART CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15808
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         279
_exptl_absorpt_coefficient_mu    2.59
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       stick
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.041
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                4296
_reflns_number_total             5235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919937c.txt
_cod_data_source_block           compound_2
_cod_database_code               7105272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Cu1 -0.62028(3) 0.13516(3) 0.14246(2) 1.00 0.01933(6) Uani Cu
Cu2 -0.38097(3) -0.06731(3) 0.18344(2) 1.00 0.02000(6) Uani Cu
Cu3 -0.56112(3) -0.05372(3) 0.41306(2) 1.00 0.02050(7) Uani Cu
O1 -0.7695(2) 0.1808(2) 0.0503(1) 1.00 0.0215(4) Uani O
O2 -0.4472(2) 0.1079(2) 0.2086(1) 1.00 0.0227(4) Uani O
O3 -0.3001(2) -0.2219(2) 0.1391(1) 1.00 0.0215(4) Uani O
N1 -0.6492(2) 0.3191(2) 0.1597(2) 1.00 0.0200(5) Uani N
N2 -0.2137(2) -0.0639(2) 0.2494(2) 1.00 0.0191(5) Uani N
N3 -0.5543(2) -0.0386(2) 0.1140(1) 1.00 0.0173(4) Uani N
N4 -0.6171(2) -0.1079(2) 0.0714(2) 1.00 0.0272(5) Uani N
N5 -0.6758(3) -0.1669(2) 0.0272(2) 1.00 0.0474(6) Uani N
N6 -0.5902(2) 0.0923(2) 0.4886(2) 1.00 0.0229(5) Uani N
N7 -0.6580(2) 0.2016(2) 0.4660(1) 1.00 0.0239(5) Uani N
N8 -0.7200(2) 0.3038(2) 0.4453(2) 1.00 0.0358(6) Uani N
N9 -0.7142(2) 0.0062(2) 0.3190(2) 1.00 0.0284(5) Uani N
N10 -0.8087(2) 0.0485(2) 0.3539(2) 1.00 0.0357(5) Uani N
N11 -0.9072(3) 0.0931(3) 0.3884(2) 1.00 0.0680(7) Uani N
N12 -0.4972(2) -0.2020(2) 0.3511(2) 1.00 0.0246(5) Uani N
N13 -0.5770(2) -0.2655(2) 0.3191(2) 1.00 0.0252(5) Uani N
N14 -0.6477(3) -0.3278(2) 0.2868(2) 1.00 0.0386(6) Uani N
C1 -0.8503(3) 0.2850(3) 0.0808(2) 1.00 0.0262(6) Uani C
C2 -0.7656(3) 0.3985(2) 0.0989(2) 1.00 0.0257(6) Uani C
C3 -0.5772(3) 0.3741(2) 0.2135(2) 1.00 0.0211(6) Uani C
C4 -0.4563(3) 0.3117(2) 0.2676(2) 1.00 0.0190(5) Uani C
C5 -0.3997(3) 0.3843(2) 0.3310(2) 1.00 0.0225(6) Uani C
C6 -0.2842(3) 0.3371(2) 0.3859(2) 1.00 0.0241(6) Uani C
C7 -0.2197(3) 0.2172(2) 0.3740(2) 1.00 0.0234(6) Uani C
C8 -0.2697(3) 0.1405(2) 0.3113(2) 1.00 0.0198(5) Uani C
C9 -0.1866(3) 0.0207(2) 0.3018(2) 1.00 0.0222(6) Uani C
C10 -0.1133(2) -0.1728(2) 0.2337(2) 1.00 0.0203(5) Uani C
C11 -0.1983(3) -0.2842(2) 0.2134(2) 1.00 0.0227(6) Uani C
C12 -0.7102(3) 0.4907(3) -0.0084(2) 1.00 0.0352(7) Uani C
C13 -0.8497(3) 0.4817(3) 0.1616(2) 1.00 0.0374(7) Uani C
C14 -0.2261(3) 0.4146(3) 0.4562(2) 1.00 0.0329(6) Uani C
C15 -0.0278(3) -0.2382(3) 0.3310(2) 1.00 0.0289(6) Uani C
C16 -0.0261(3) -0.1052(3) 0.1347(2) 1.00 0.0309(7) Uani C
C17 -0.3920(2) 0.1856(2) 0.2607(2) 1.00 0.0177(5) Uani C
H1 -0.266(3) -0.208(3) 0.061(2) 1.00 0.03(1) Uiso H
H2 -0.139(3) 0.451(3) 0.424(2) 1.00 0.03(1) Uiso H
H3 -0.213(3) 0.356(3) 0.522(2) 1.00 0.03(1) Uiso H
H4 -0.290(3) 0.484(3) 0.467(2) 1.00 0.04(1) Uiso H
H5 -0.9005 0.2417 0.1470 1.00 0.0289 Uiso H
H6 -0.9121 0.3280 0.0244 1.00 0.0289 Uiso H
H7 -0.6064 0.4659 0.2182 1.00 0.0232 Uiso H
H8 -0.4438 0.4708 0.3361 1.00 0.0248 Uiso H
H9 -0.1367 0.1845 0.4103 1.00 0.0258 Uiso H
H10 -0.1028 0.0029 0.3385 1.00 0.0244 Uiso H
H11 -0.1406 -0.3464 0.1843 1.00 0.0250 Uiso H
H12 -0.2403 -0.3366 0.2809 1.00 0.0250 Uiso H
H13 -0.7835 0.5437 -0.0498 1.00 0.0387 Uiso H
H14 -0.6484 0.5541 0.0046 1.00 0.0387 Uiso H
H15 -0.6635 0.4330 -0.0482 1.00 0.0387 Uiso H
H16 -0.9234 0.5309 0.1188 1.00 0.0411 Uiso H
H17 -0.8848 0.4190 0.2280 1.00 0.0411 Uiso H
H18 -0.7944 0.5482 0.1780 1.00 0.0411 Uiso H
H19 0.0351 -0.3077 0.3154 1.00 0.0318 Uiso H
H20 0.0212 -0.1665 0.3465 1.00 0.0318 Uiso H
H21 -0.0853 -0.2818 0.3927 1.00 0.0318 Uiso H
H22 0.0407 -0.1732 0.1220 1.00 0.0340 Uiso H
H23 -0.0816 -0.0714 0.0728 1.00 0.0340 Uiso H
H24 0.0182 -0.0280 0.1463 1.00 0.0340 Uiso H
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 168.0(1) 1_555 1_555 1_555 yes
O1 Cu1 N1 86.7(1) 1_555 1_555 1_555 yes
O1 Cu1 N3 99.4(1) 1_555 1_555 1_555 yes
O2 Cu1 N1 92.4(1) 1_555 1_555 1_555 yes
O2 Cu1 N3 79.6(1) 1_555 1_555 1_555 yes
N1 Cu1 N3 168.3(1) 1_555 1_555 1_555 yes
O2 Cu2 O3 170.9(1) 1_555 1_555 1_555 yes
O2 Cu2 N2 92.2(1) 1_555 1_555 1_555 yes
O2 Cu2 N3 79.1(1) 1_555 1_555 1_555 yes
O3 Cu2 N2 86.4(1) 1_555 1_555 1_555 yes
O3 Cu2 N3 101.7(1) 1_555 1_555 1_555 yes
N2 Cu2 N3 170.8(1) 1_555 1_555 1_555 yes
N6 Cu3 N6 76.9(1) 1_555 1_555 2_456 yes
N6 Cu3 N9 96.5(1) 1_555 1_555 1_555 yes
N6 Cu3 N12 168.5(1) 1_555 1_555 1_555 yes
N6 Cu3 N9 173.2(1) 2_456 1_555 1_555 yes
N6 Cu3 N12 91.9(1) 2_456 1_555 1_555 yes
N9 Cu3 N12 94.6(1) 1_555 1_555 1_555 yes
Cu1 O1 C1 107.1(2) 1_555 1_555 1_555 yes
Cu1 O2 Cu2 101.1(1) 1_555 1_555 1_555 yes
Cu1 O2 C17 129.0(1) 1_555 1_555 1_555 yes
Cu2 O2 C17 129.8(1) 1_555 1_555 1_555 yes
Cu2 O3 C11 106.6(2) 1_555 1_555 1_555 yes
Cu2 O3 H1 120.5(16) 1_555 1_555 1_555 yes
C11 O3 H1 111.8(16) 1_555 1_555 1_555 yes
Cu1 N1 C2 112.6(2) 1_555 1_555 1_555 yes
Cu1 N1 C3 126.1(2) 1_555 1_555 1_555 yes
C2 N1 C3 121.3(2) 1_555 1_555 1_555 yes
Cu2 N2 C9 125.9(2) 1_555 1_555 1_555 yes
Cu2 N2 C10 112.7(2) 1_555 1_555 1_555 yes
C9 N2 C10 121.4(2) 1_555 1_555 1_555 yes
Cu1 N3 Cu2 100.2(1) 1_555 1_555 1_555 yes
Cu1 N3 N4 125.6(2) 1_555 1_555 1_555 yes
Cu2 N3 N4 133.9(2) 1_555 1_555 1_555 yes
N3 N4 N5 176.6(2) 1_555 1_555 1_555 yes
Cu3 N6 Cu3 103.1(1) 1_555 1_555 2_456 yes
Cu3 N6 N7 130.9(2) 1_555 1_555 1_555 yes
Cu3 N6 N7 123.6(2) 2_456 1_555 1_555 yes
N6 N7 N8 179.2(3) 1_555 1_555 1_555 yes
Cu3 N9 N10 117.2(2) 1_555 1_555 1_555 yes
N9 N10 N11 178.9(3) 1_555 1_555 1_555 yes
Cu3 N12 N13 119.9(2) 1_555 1_555 1_555 yes
N12 N13 N14 177.0(3) 1_555 1_555 1_555 yes
O1 C1 C2 111.9(2) 1_555 1_555 1_555 yes
O1 C1 H5 108.9 1_555 1_555 1_555 yes
O1 C1 H6 108.9 1_555 1_555 1_555 yes
C2 C1 H5 108.9 1_555 1_555 1_555 yes
C2 C1 H6 108.9 1_555 1_555 1_555 yes
H5 C1 H6 109.5 1_555 1_555 1_555 yes
N1 C2 C1 104.2(2) 1_555 1_555 1_555 yes
N1 C2 C12 107.5(2) 1_555 1_555 1_555 yes
N1 C2 C13 112.8(2) 1_555 1_555 1_555 yes
C1 C2 C12 110.4(2) 1_555 1_555 1_555 yes
C1 C2 C13 109.5(2) 1_555 1_555 1_555 yes
C12 C2 C13 112.2(2) 1_555 1_555 1_555 yes
N1 C3 C4 126.0(2) 1_555 1_555 1_555 yes
N1 C3 H7 117.0 1_555 1_555 1_555 yes
C4 C3 H7 117.0 1_555 1_555 1_555 yes
C3 C4 C5 116.7(2) 1_555 1_555 1_555 yes
C3 C4 C17 124.8(2) 1_555 1_555 1_555 yes
C5 C4 C17 118.5(2) 1_555 1_555 1_555 yes
C4 C5 C6 122.6(2) 1_555 1_555 1_555 yes
C4 C5 H8 118.7 1_555 1_555 1_555 yes
C6 C5 H8 118.7 1_555 1_555 1_555 yes
C5 C6 C7 118.0(3) 1_555 1_555 1_555 yes
C5 C6 C14 122.0(2) 1_555 1_555 1_555 yes
C7 C6 C14 120.0(2) 1_555 1_555 1_555 yes
C6 C7 C8 122.4(2) 1_555 1_555 1_555 yes
C6 C7 H9 118.8 1_555 1_555 1_555 yes
C8 C7 H9 118.8 1_555 1_555 1_555 yes
C7 C8 C9 115.9(2) 1_555 1_555 1_555 yes
C7 C8 C17 119.0(2) 1_555 1_555 1_555 yes
C9 C8 C17 125.0(2) 1_555 1_555 1_555 yes
N2 C9 C8 126.2(2) 1_555 1_555 1_555 yes
N2 C9 H10 116.9 1_555 1_555 1_555 yes
C8 C9 H10 116.9 1_555 1_555 1_555 yes
N2 C10 C11 104.2(2) 1_555 1_555 1_555 yes
N2 C10 C15 113.8(2) 1_555 1_555 1_555 yes
N2 C10 C16 107.2(2) 1_555 1_555 1_555 yes
C11 C10 C15 109.6(2) 1_555 1_555 1_555 yes
C11 C10 C16 111.0(2) 1_555 1_555 1_555 yes
C15 C10 C16 110.9(2) 1_555 1_555 1_555 yes
O3 C11 C10 111.0(2) 1_555 1_555 1_555 yes
O3 C11 H11 109.1 1_555 1_555 1_555 yes
O3 C11 H12 109.1 1_555 1_555 1_555 yes
C10 C11 H11 109.1 1_555 1_555 1_555 yes
C10 C11 H12 109.1 1_555 1_555 1_555 yes
H11 C11 H12 109.5 1_555 1_555 1_555 yes
C2 C12 H13 109.5 1_555 1_555 1_555 yes
C2 C12 H14 109.5 1_555 1_555 1_555 yes
C2 C12 H15 109.5 1_555 1_555 1_555 yes
H13 C12 H14 109.5 1_555 1_555 1_555 yes
H13 C12 H15 109.5 1_555 1_555 1_555 yes
H14 C12 H15 109.5 1_555 1_555 1_555 yes
C2 C13 H16 109.5 1_555 1_555 1_555 yes
C2 C13 H17 109.5 1_555 1_555 1_555 yes
C2 C13 H18 109.5 1_555 1_555 1_555 yes
H16 C13 H17 109.5 1_555 1_555 1_555 yes
H16 C13 H18 109.5 1_555 1_555 1_555 yes
H17 C13 H18 109.5 1_555 1_555 1_555 yes
C6 C14 H2 109.2(19) 1_555 1_555 1_555 yes
C6 C14 H3 109.9(21) 1_555 1_555 1_555 yes
C6 C14 H4 109.9(21) 1_555 1_555 1_555 yes
H2 C14 H3 108.6(24) 1_555 1_555 1_555 yes
H2 C14 H4 114.3(25) 1_555 1_555 1_555 yes
H3 C14 H4 104.8(26) 1_555 1_555 1_555 yes
C10 C15 H19 109.5 1_555 1_555 1_555 yes
C10 C15 H20 109.5 1_555 1_555 1_555 yes
C10 C15 H21 109.5 1_555 1_555 1_555 yes
H19 C15 H20 109.5 1_555 1_555 1_555 yes
H19 C15 H21 109.5 1_555 1_555 1_555 yes
H20 C15 H21 109.5 1_555 1_555 1_555 yes
C10 C16 H22 109.5 1_555 1_555 1_555 yes
C10 C16 H23 109.5 1_555 1_555 1_555 yes
C10 C16 H24 109.5 1_555 1_555 1_555 yes
H22 C16 H23 109.5 1_555 1_555 1_555 yes
H22 C16 H24 109.5 1_555 1_555 1_555 yes
H23 C16 H24 109.5 1_555 1_555 1_555 yes
O2 C17 C4 120.7(2) 1_555 1_555 1_555 yes
O2 C17 C8 120.0(2) 1_555 1_555 1_555 yes
C4 C17 C8 119.4(2) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.917(2) 1_555 1_555 yes
Cu1 O2 1.947(2) 1_555 1_555 yes
Cu1 N1 1.932(2) 1_555 1_555 yes
Cu1 N3 1.960(2) 1_555 1_555 yes
Cu2 O2 1.957(2) 1_555 1_555 yes
Cu2 O3 1.932(2) 1_555 1_555 yes
Cu2 N2 1.930(2) 1_555 1_555 yes
Cu2 N3 1.968(2) 1_555 1_555 yes
Cu3 N6 1.995(2) 1_555 1_555 yes
Cu3 N6 1.984(2) 1_555 2_456 yes
Cu3 N9 1.969(2) 1_555 1_555 yes
Cu3 N12 1.955(2) 1_555 1_555 yes
O1 C1 1.420(3) 1_555 1_555 yes
O2 C17 1.335(3) 1_555 1_555 yes
O3 C11 1.430(3) 1_555 1_555 yes
O3 H1 1.025(29) 1_555 1_555 yes
N1 C2 1.497(3) 1_555 1_555 yes
N1 C3 1.284(4) 1_555 1_555 yes
N2 C9 1.287(4) 1_555 1_555 yes
N2 C10 1.492(3) 1_555 1_555 yes
N3 N4 1.229(3) 1_555 1_555 yes
N4 N5 1.144(4) 1_555 1_555 yes
N6 N7 1.224(3) 1_555 1_555 yes
N7 N8 1.138(3) 1_555 1_555 yes
N9 N10 1.140(3) 1_555 1_555 yes
N10 N11 1.179(4) 1_555 1_555 yes
N12 N13 1.215(3) 1_555 1_555 yes
N13 N14 1.146(4) 1_555 1_555 yes
C1 C2 1.542(4) 1_555 1_555 yes
C1 H5 0.970 1_555 1_555 yes
C1 H6 0.970 1_555 1_555 yes
C2 C12 1.529(3) 1_555 1_555 yes
C2 C13 1.521(4) 1_555 1_555 yes
C3 C4 1.448(3) 1_555 1_555 yes
C3 H7 0.970 1_555 1_555 yes
C4 C5 1.412(4) 1_555 1_555 yes
C4 C17 1.413(3) 1_555 1_555 yes
C5 C6 1.378(4) 1_555 1_555 yes
C5 H8 0.970 1_555 1_555 yes
C6 C7 1.379(4) 1_555 1_555 yes
C6 C14 1.523(4) 1_555 1_555 yes
C7 C8 1.406(4) 1_555 1_555 yes
C7 H9 0.970 1_555 1_555 yes
C8 C9 1.454(4) 1_555 1_555 yes
C8 C17 1.409(3) 1_555 1_555 yes
C9 H10 0.970 1_555 1_555 yes
C10 C11 1.538(4) 1_555 1_555 yes
C10 C15 1.528(3) 1_555 1_555 yes
C10 C16 1.521(3) 1_555 1_555 yes
C11 H11 0.970 1_555 1_555 yes
C11 H12 0.970 1_555 1_555 yes
C12 H13 0.970 1_555 1_555 yes
C12 H14 0.970 1_555 1_555 yes
C12 H15 0.970 1_555 1_555 yes
C13 H16 0.970 1_555 1_555 yes
C13 H17 0.970 1_555 1_555 yes
C13 H18 0.970 1_555 1_555 yes
C14 H2 0.989(28) 1_555 1_555 yes
C14 H3 0.897(25) 1_555 1_555 yes
C14 H4 0.951(32) 1_555 1_555 yes
C15 H19 0.970 1_555 1_555 yes
C15 H20 0.970 1_555 1_555 yes
C15 H21 0.970 1_555 1_555 yes
C16 H22 0.970 1_555 1_555 yes
C16 H23 0.970 1_555 1_555 yes
C16 H24 0.970 1_555 1_555 yes
