#------------------------------------------------------------------------------
#$Date: 2023-11-15 00:54:53 +0200 (Wed, 15 Nov 2023) $
#$Revision: 287592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132340.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_7132340
loop_
_publ_author_name
'Neochoritis, Constantinos G.'
'Fragkiadakis , Michael'
'Anastasiou, Paraskevi-Kleio'
'Volyrakis, Ioannis'
'Pantousas, Apostolos'
'Stoumpos, Constantinos C.'
_publ_section_title
;
 C1 functionalization of imidazo heterocycles via carbon dioxide fixation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04597H
_journal_year                    2023
_chemical_formula_moiety         'C16 H16 Cl N3 O'
_chemical_formula_sum            'C16 H16 Cl N3 O'
_chemical_formula_weight         301.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-13 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                96.538(13)
_cell_angle_beta                 96.978(11)
_cell_angle_gamma                90.269(13)
_cell_formula_units_Z            4
_cell_length_a                   7.804(3)
_cell_length_b                   9.955(4)
_cell_length_c                   19.163(7)
_cell_measurement_reflns_used    123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      4.304
_cell_volume                     1467.9(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(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       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3286
_diffrn_reflns_av_unetI/netI     0.1814
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63756
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.060
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4945
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       'elongated needle'
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   0.9920
_exptl_transmission_factor_min   0.9480
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.2790
_refine_ls_R_factor_gt           0.1487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3815
_refine_ls_wR_factor_ref         0.4528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2157
_reflns_number_total             5791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04597h2.cif
_cod_data_source_block           4
_cod_original_cell_volume        1467.8(9)
_cod_database_code               7132340
_shelx_shelxl_version_number     2018/3
_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_min   0.948
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cl01 Cl 0.6089(4) 0.5176(3) 0.32356(15) 0.1078(12) Uani 1 1 d . . . . .
Cl02 Cl 0.2954(5) -0.0372(4) 0.79146(15) 0.1188(13) Uani 1 1 d . . . . .
O003 O 0.1818(8) -0.1397(6) 0.0621(4) 0.0721(17) Uani 1 1 d . . . . .
H003 H 0.224732 -0.198608 0.036472 0.108 Uiso 1 1 calc R U . . .
N004 N 0.2115(10) 0.0658(8) 0.3726(4) 0.070(2) Uani 1 1 d . . . . .
N005 N 0.1389(10) 0.4352(8) -0.0836(4) 0.071(2) Uani 1 1 d . . . . .
N006 N 0.1690(9) 0.2506(7) -0.0086(4) 0.068(2) Uani 1 1 d . . . . .
H006 H 0.082011 0.224190 0.010184 0.082 Uiso 1 1 calc R U . . .
N007 N 0.2771(10) -0.1075(7) 0.4348(4) 0.072(2) Uani 1 1 d . . . . .
N008 N 0.2665(10) 0.6100(7) -0.0100(4) 0.070(2) Uani 1 1 d . . . . .
N009 N 0.1543(10) 0.2486(7) 0.4588(4) 0.068(2) Uani 1 1 d . . . . .
H009 H 0.049442 0.274066 0.459950 0.081 Uiso 1 1 calc R U . . .
C00A C 0.2397(11) 0.0049(9) 0.4797(5) 0.063(2) Uani 1 1 d . . . . .
C00B C 0.2697(11) 0.4936(9) 0.0241(5) 0.064(2) Uani 1 1 d . . . . .
C00C C 0.2513(12) -0.0037(9) 0.5568(5) 0.066(2) Uani 1 1 d . . . . .
O0 O 0.0769(11) 0.6537(7) 0.4208(5) 0.109(3) Uani 1 1 d . . . . .
H0 H 0.118389 0.695087 0.458593 0.164 Uiso 1 1 calc R U . . .
C00D C 0.3539(12) 0.4964(9) 0.0984(5) 0.064(2) Uani 1 1 d . . . . .
C00F C 0.1895(12) 0.5725(10) -0.0750(5) 0.073(3) Uani 1 1 d . . . . .
C00G C 0.1931(11) 0.3854(9) -0.0210(5) 0.063(2) Uani 1 1 d . . . . .
C00H C 0.5106(13) 0.5118(11) 0.2352(5) 0.077(3) Uani 1 1 d . . . . .
C00I C 0.1980(12) 0.1153(9) 0.4425(5) 0.066(2) Uani 1 1 d . . . . .
C00J C 0.4407(12) 0.6132(10) 0.1320(6) 0.075(3) Uani 1 1 d . . . . .
H00J H 0.445913 0.688206 0.107451 0.089 Uiso 1 1 calc R U . . .
C00K C 0.2560(14) -0.0703(10) 0.3696(5) 0.076(3) Uani 1 1 d . . . . .
C00L C 0.5173(12) 0.6197(10) 0.1992(5) 0.075(3) Uani 1 1 d . . . . .
H00L H 0.574730 0.698608 0.220688 0.090 Uiso 1 1 calc R U . . .
C00M C 0.1989(13) 0.0998(10) 0.6032(5) 0.076(3) Uani 1 1 d . . . . .
H00M H 0.154884 0.177743 0.585708 0.091 Uiso 1 1 calc R U . . .
C00N C 0.2549(12) 0.0132(9) -0.0218(5) 0.069(2) Uani 1 1 d . . . . .
H00A H 0.141731 -0.008212 -0.047806 0.083 Uiso 1 1 calc R U . . .
H00B H 0.336620 -0.047535 -0.042585 0.083 Uiso 1 1 calc R U . . .
C00O C 0.2770(14) -0.0241(12) 0.7010(5) 0.080(3) Uani 1 1 d . . . . .
C00P C 0.3044(12) 0.1578(9) -0.0304(5) 0.073(3) Uani 1 1 d . . . . .
H00C H 0.413268 0.182927 -0.001605 0.088 Uiso 1 1 calc R U . . .
H00D H 0.319030 0.164596 -0.079429 0.088 Uiso 1 1 calc R U . . .
C00Q C 0.0252(13) 0.4465(12) -0.2013(6) 0.086(3) Uani 1 1 d . . . . .
H00Q H -0.031519 0.406360 -0.244117 0.103 Uiso 1 1 calc R U . . .
C00R C 0.0604(12) 0.3702(11) -0.1472(5) 0.076(3) Uani 1 1 d . . . . .
H00R H 0.032987 0.278290 -0.152655 0.092 Uiso 1 1 calc R U . . .
C00S C 0.2105(13) 0.0902(11) 0.6759(5) 0.082(3) Uani 1 1 d . . . . .
H00S H 0.173632 0.160345 0.706557 0.098 Uiso 1 1 calc R U . . .
C00T C 0.2513(12) -0.0115(10) 0.0536(5) 0.074(3) Uani 1 1 d . . . . .
H00E H 0.368140 -0.003225 0.077742 0.088 Uiso 1 1 calc R U . . .
H00F H 0.183602 0.058208 0.076294 0.088 Uiso 1 1 calc R U . . .
C00U C 0.4264(14) 0.3955(11) 0.2048(5) 0.083(3) Uani 1 1 d . . . . .
H00U H 0.422021 0.322020 0.230468 0.100 Uiso 1 1 calc R U . . .
C00V C 0.2767(14) -0.1388(10) 0.3057(6) 0.083(3) Uani 1 1 d . . . . .
H00V H 0.312956 -0.227924 0.303214 0.099 Uiso 1 1 calc R U . . .
C00W C 0.3056(12) 0.3443(9) 0.4744(6) 0.079(3) Uani 1 1 d . . . . .
H00G H 0.378485 0.330630 0.436759 0.094 Uiso 1 1 calc R U . . .
H00H H 0.373427 0.327613 0.518321 0.094 Uiso 1 1 calc R U . . .
C00X C 0.1790(14) 0.1299(11) 0.3139(5) 0.084(3) Uani 1 1 d . . . . .
H00X H 0.147691 0.220266 0.317064 0.101 Uiso 1 1 calc R U . . .
C00Y C 0.3174(15) -0.1162(10) 0.5846(5) 0.088(3) Uani 1 1 d . . . . .
H00Y H 0.357943 -0.185962 0.554822 0.106 Uiso 1 1 calc R U . . .
C00Z C 0.0694(15) 0.5778(12) -0.1950(6) 0.088(3) Uani 1 1 d . . . . .
H00Z H 0.045282 0.624899 -0.234188 0.106 Uiso 1 1 calc R U . . .
C010 C 0.3479(13) 0.3866(10) 0.1360(6) 0.078(3) Uani 1 1 d . . . . .
H010 H 0.291280 0.307015 0.115068 0.093 Uiso 1 1 calc R U . . .
C011 C 0.1478(13) 0.6447(10) -0.1340(6) 0.079(3) Uani 1 1 d . . . . .
H011 H 0.173703 0.736648 -0.130845 0.095 Uiso 1 1 calc R U . . .
C012 C 0.1935(14) 0.0581(12) 0.2497(5) 0.087(3) Uani 1 1 d . . . . .
H012 H 0.169053 0.099927 0.208723 0.105 Uiso 1 1 calc R U . . .
C013 C 0.1504(15) 0.5252(10) 0.4128(6) 0.090(3) Uani 1 1 d . . . . .
H01A H 0.231169 0.523875 0.378068 0.108 Uiso 1 1 calc R U . . .
H01B H 0.060134 0.458396 0.395067 0.108 Uiso 1 1 calc R U . . .
C014 C 0.2424(12) 0.4877(10) 0.4805(6) 0.084(3) Uani 1 1 d . . . . .
H01C H 0.165059 0.498758 0.516644 0.100 Uiso 1 1 calc R U . . .
H01D H 0.340258 0.548992 0.495566 0.100 Uiso 1 1 calc R U . . .
C015 C 0.2442(17) -0.0771(12) 0.2442(6) 0.098(4) Uani 1 1 d . . . . .
H015 H 0.255926 -0.124399 0.200359 0.118 Uiso 1 1 calc R U . . .
C016 C 0.3250(16) -0.1282(12) 0.6565(6) 0.101(4) Uani 1 1 d . . . . .
H016 H 0.363003 -0.207764 0.673901 0.122 Uiso 1 1 calc R U . . .
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'
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_3
_geom_angle_publ_flag
C00T O003 H003 109.5 . . ?
C00X N004 C00I 128.5(8) . . ?
C00X N004 C00K 122.4(9) . . ?
C00I N004 C00K 109.0(7) . . ?
C00G N005 C00R 130.4(9) . . ?
C00G N005 C00F 106.8(8) . . ?
C00R N005 C00F 122.6(8) . . ?
C00G N006 C00P 114.8(7) . . ?
C00G N006 H006 122.6 . . ?
C00P N006 H006 122.6 . . ?
C00K N007 C00A 106.2(7) . . ?
C00F N008 C00B 105.2(8) . . ?
C00I N009 C00W 114.0(7) . . ?
C00I N009 H009 123.0 . . ?
C00W N009 H009 123.0 . . ?
N007 C00A C00I 111.4(8) . . ?
N007 C00A C00C 119.5(8) . . ?
C00I C00A C00C 129.1(8) . . ?
C00G C00B N008 110.8(8) . . ?
C00G C00B C00D 128.9(8) . . ?
N008 C00B C00D 120.3(8) . . ?
C00Y C00C C00M 117.6(9) . . ?
C00Y C00C C00A 120.4(8) . . ?
C00M C00C C00A 122.0(8) . . ?
C013 O0 H0 109.5 . . ?
C010 C00D C00J 118.1(9) . . ?
C010 C00D C00B 122.1(9) . . ?
C00J C00D C00B 119.7(8) . . ?
N008 C00F N005 111.2(8) . . ?
N008 C00F C011 132.1(10) . . ?
N005 C00F C011 116.7(9) . . ?
N005 C00G C00B 106.0(8) . . ?
N005 C00G N006 124.3(8) . . ?
C00B C00G N006 129.7(8) . . ?
C00L C00H C00U 120.9(9) . . ?
C00L C00H Cl01 120.9(9) . . ?
C00U C00H Cl01 118.2(8) . . ?
N009 C00I N004 119.7(8) . . ?
N009 C00I C00A 136.6(8) . . ?
N004 C00I C00A 103.7(7) . . ?
C00L C00J C00D 121.4(9) . . ?
C00L C00J H00J 119.3 . . ?
C00D C00J H00J 119.3 . . ?
N007 C00K C00V 131.6(10) . . ?
N007 C00K N004 109.7(8) . . ?
C00V C00K N004 118.7(9) . . ?
C00H C00L C00J 119.8(10) . . ?
C00H C00L H00L 120.1 . . ?
C00J C00L H00L 120.1 . . ?
C00C C00M C00S 121.4(9) . . ?
C00C C00M H00M 119.3 . . ?
C00S C00M H00M 119.3 . . ?
C00T C00N C00P 113.6(8) . . ?
C00T C00N H00A 108.8 . . ?
C00P C00N H00A 108.8 . . ?
C00T C00N H00B 108.8 . . ?
C00P C00N H00B 108.8 . . ?
H00A C00N H00B 107.7 . . ?
C016 C00O C00S 120.9(10) . . ?
C016 C00O Cl02 119.6(8) . . ?
C00S C00O Cl02 119.5(8) . . ?
N006 C00P C00N 110.0(7) . . ?
N006 C00P H00C 109.7 . . ?
C00N C00P H00C 109.7 . . ?
N006 C00P H00D 109.7 . . ?
C00N C00P H00D 109.7 . . ?
H00C C00P H00D 108.2 . . ?
C00Z C00Q C00R 122.2(11) . . ?
C00Z C00Q H00Q 118.9 . . ?
C00R C00Q H00Q 118.9 . . ?
C00Q C00R N005 117.0(10) . . ?
C00Q C00R H00R 121.5 . . ?
N005 C00R H00R 121.5 . . ?
C00O C00S C00M 118.7(10) . . ?
C00O C00S H00S 120.6 . . ?
C00M C00S H00S 120.6 . . ?
O003 C00T C00N 114.3(8) . . ?
O003 C00T H00E 108.7 . . ?
C00N C00T H00E 108.7 . . ?
O003 C00T H00F 108.7 . . ?
C00N C00T H00F 108.7 . . ?
H00E C00T H00F 107.6 . . ?
C00H C00U C010 120.2(9) . . ?
C00H C00U H00U 119.9 . . ?
C010 C00U H00U 119.9 . . ?
C00K C00V C015 120.6(10) . . ?
C00K C00V H00V 119.7 . . ?
C015 C00V H00V 119.7 . . ?
N009 C00W C014 109.4(7) . . ?
N009 C00W H00G 109.8 . . ?
C014 C00W H00G 109.8 . . ?
N009 C00W H00H 109.8 . . ?
C014 C00W H00H 109.8 . . ?
H00G C00W H00H 108.2 . . ?
N004 C00X C012 118.1(10) . . ?
N004 C00X H00X 121.0 . . ?
C012 C00X H00X 121.0 . . ?
C00C C00Y C016 121.4(9) . . ?
C00C C00Y H00Y 119.3 . . ?
C016 C00Y H00Y 119.3 . . ?
C00Q C00Z C011 122.6(10) . . ?
C00Q C00Z H00Z 118.7 . . ?
C011 C00Z H00Z 118.7 . . ?
C00D C010 C00U 119.6(10) . . ?
C00D C010 H010 120.2 . . ?
C00U C010 H010 120.2 . . ?
C00Z C011 C00F 118.9(10) . . ?
C00Z C011 H011 120.6 . . ?
C00F C011 H011 120.6 . . ?
C00X C012 C015 121.5(10) . . ?
C00X C012 H012 119.2 . . ?
C015 C012 H012 119.2 . . ?
O0 C013 C014 112.5(10) . . ?
O0 C013 H01A 109.1 . . ?
C014 C013 H01A 109.1 . . ?
O0 C013 H01B 109.1 . . ?
C014 C013 H01B 109.1 . . ?
H01A C013 H01B 107.8 . . ?
C013 C014 C00W 113.0(9) . . ?
C013 C014 H01C 109.0 . . ?
C00W C014 H01C 109.0 . . ?
C013 C014 H01D 109.0 . . ?
C00W C014 H01D 109.0 . . ?
H01C C014 H01D 107.8 . . ?
C00V C015 C012 118.5(10) . . ?
C00V C015 H015 120.8 . . ?
C012 C015 H015 120.8 . . ?
C00O C016 C00Y 119.8(9) . . ?
C00O C016 H016 120.1 . . ?
C00Y C016 H016 120.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C00H 1.766(10) . ?
Cl02 C00O 1.742(10) . ?
O003 C00T 1.418(10) . ?
O003 H003 0.8200 . ?
N004 C00X 1.355(11) . ?
N004 C00I 1.390(11) . ?
N004 C00K 1.397(12) . ?
N005 C00G 1.372(11) . ?
N005 C00R 1.384(12) . ?
N005 C00F 1.407(12) . ?
N006 C00G 1.404(11) . ?
N006 C00P 1.474(11) . ?
N006 H006 0.8600 . ?
N007 C00K 1.334(11) . ?
N007 C00A 1.387(11) . ?
N008 C00F 1.328(12) . ?
N008 C00B 1.392(11) . ?
N009 C00I 1.382(11) . ?
N009 C00W 1.493(12) . ?
N009 H009 0.8600 . ?
C00A C00I 1.396(12) . ?
C00A C00C 1.482(12) . ?
C00B C00G 1.386(12) . ?
C00B C00D 1.492(13) . ?
C00C C00Y 1.370(12) . ?
C00C C00M 1.379(13) . ?
O0 C013 1.404(11) . ?
O0 H0 0.8200 . ?
C00D C010 1.380(13) . ?
C00D C00J 1.393(13) . ?
C00F C011 1.413(13) . ?
C00H C00L 1.346(13) . ?
C00H C00U 1.363(14) . ?
C00J C00L 1.348(13) . ?
C00J H00J 0.9300 . ?
C00K C00V 1.360(14) . ?
C00L H00L 0.9300 . ?
C00M C00S 1.400(13) . ?
C00M H00M 0.9300 . ?
C00N C00T 1.496(12) . ?
C00N C00P 1.521(12) . ?
C00N H00A 0.9700 . ?
C00N H00B 0.9700 . ?
C00O C016 1.349(15) . ?
C00O C00S 1.365(14) . ?
C00P H00C 0.9700 . ?
C00P H00D 0.9700 . ?
C00Q C00Z 1.338(15) . ?
C00Q C00R 1.356(14) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00E 0.9700 . ?
C00T H00F 0.9700 . ?
C00U C010 1.377(14) . ?
C00U H00U 0.9300 . ?
C00V C015 1.387(14) . ?
C00V H00V 0.9300 . ?
C00W C014 1.509(12) . ?
C00W H00G 0.9700 . ?
C00W H00H 0.9700 . ?
C00X C012 1.368(14) . ?
C00X H00X 0.9300 . ?
C00Y C016 1.390(14) . ?
C00Y H00Y 0.9300 . ?
C00Z C011 1.354(14) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 C015 1.401(15) . ?
C012 H012 0.9300 . ?
C013 C014 1.491(14) . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C014 H01C 0.9700 . ?
C014 H01D 0.9700 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
