#\#CIF_1.1

#  Archive CIF produced by XD routine XDCIF
#  Created on 24-Nov-23  at 09:54:47
#  Using CIFtbx version 2.6.2 16 Jun 1998

#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.3
#  Request file    : C:\WinXD\lib\xd/xdcif.dat
#  CIF files read  : fft lsm geo


data_xd

_audit_creation_date           '24-Nov-23 T09:54:47-00:00'
_audit_creation_method         'XD routine XDCIF'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.3
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_common             '[6]cyclo-m-phenylene'
_chemical_melting_point           ? 
_chemical_formula_moiety          'C36 H24'
_chemical_formula_sum 
 'C36 H24' 
_chemical_formula_weight          456.55 

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_Hall        '-P 2ybc'
_symmetry_space_group_name_H-M    'P 21/c'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 

_cell_length_a                          12.289(3)
_cell_length_b                          15.382(3)
_cell_length_c                          6.0239(12)
_cell_angle_alpha                       90
_cell_angle_beta                        99.35(3)
_cell_angle_gamma                       90
_cell_volume                            1123.6(4)
_cell_formula_units_Z             2 
_cell_measurement_temperature     90.0(2) 
_cell_measurement_reflns_used     3342
_cell_measurement_theta_min       3.65
_cell_measurement_theta_max       66.82

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description        pillar
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.349 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              480 

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu     0.579 
_exptl_absorpt_correction_type   'none'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ? 

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature       90.0(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'microfocus rotating anode'
_diffrn_radiation_monochromator   'HELIOS multilayer mirrors'
_diffrn_measured_fraction_theta_max    0.970 
_diffrn_measured_fraction_theta_full   0.970 
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8005 
_diffrn_reflns_av_R_equivalents   0.0371 
_diffrn_reflns_av_sigmaI/netI     0.0321 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -7 
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_full         67.33  
_diffrn_reflns_theta_min          3.65 
_diffrn_reflns_theta_max          67.33
_reflns_number_total              1960 
_reflns_number_gt                 1723 
_reflns_threshold_expression      >2σ(I) 

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement         'Volkov et al, (2006)'
_computing_molecular_graphics           'Volkov et al, (2006)'
_computing_publication_material         'Volkov et al, (2006)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details
;
        Aspherical atom refinement with UBDB
;
_refine_ls_structure_factor_coef        F
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
;
        calc w1 = [Fo*sqrt(w2) + sqrt(Fo²w2² + sqrt(w2²))]²
        where
     calc w2 = q/[s²(Fo²) + (0.06 P)² + 0.21 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo² + 0.6667 Fc²)
           q = 1.0
;
_refine_ls_extinction_method            none
_refine_ls_number_reflns                1755
_refine_ls_number_parameters            175
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.029
_refine_ls_R_factor_gt                  0.024
_refine_ls_wR_factor_ref                0.031
_refine_ls_goodness_of_fit_ref          1.485
_refine_ls_shift/su_max                 0
_refine_diff_density_max                0.177
_refine_diff_density_min                -0.118
_refine_diff_density_rms                0.031

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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
C(1) C 0.68295(6) 0.43336(5) -0.17521(13) 0.014 Uani 1 4
C(2) C 0.78872(7) 0.44121(5) -0.22689(14) 0.014 Uani 1 4
C(3) C 0.87146(7) 0.38738(5) -0.11544(15) 0.017 Uani 1 4
C(4) C 0.84739(7) 0.32745(5) 0.04133(14) 0.018 Uani 1 4
C(5) C 0.74172(7) 0.31990(5) 0.09017(14) 0.016 Uani 1 4
C(6) C 0.65761(7) 0.37344(5) -0.01789(14) 0.014 Uani 1 4
C(7) C 0.45549(7) 0.38925(5) -0.13349(13) 0.013 Uani 1 4
C(8) C 0.54450(7) 0.36711(5) 0.03092(13) 0.013 Uani 1 4
C(9) C 0.52272(7) 0.33676(5) 0.23751(14) 0.016 Uani 1 4
C(10) C 0.41503(7) 0.32730(5) 0.27375(14) 0.017 Uani 1 4
C(11) C 0.32742(7) 0.34836(5) 0.10702(14) 0.016 Uani 1 4
C(12) C 0.34707(7) 0.38074(5) -0.09883(14) 0.013 Uani 1 4
C(13) C 0.26976(7) 0.47154(5) -0.42739(14) 0.014 Uani 1 4
C(14) C 0.25655(7) 0.40367(5) -0.28112(14) 0.014 Uani 1 4
C(15) C 0.15804(7) 0.35683(5) -0.31681(15) 0.017 Uani 1 4
C(16) C 0.07615(7) 0.37832(5) -0.49493(16) 0.02 Uani 1 4
C(17) C 0.09122(7) 0.44514(5) -0.64189(14) 0.018 Uani 1 4
C(18) C 0.18929(7) 0.49220(5) -0.61030(14) 0.014 Uani 1 4
H(1) H 0.617947 0.475466 -0.260476 0.031(3) Uiso 1 4
H(2) H 0.955275 0.392263 -0.151853 0.043(3) Uiso 1 4
H(3) H 0.912676 0.285804 0.127479 0.040(3) Uiso 1 4
H(4) H 0.724255 0.271928 0.212831 0.031(3) Uiso 1 4
H(5) H 0.471464 0.41394 -0.294727 0.027(3) Uiso 1 4
H(6) H 0.590569 0.320304 0.371009 0.034(3) Uiso 1 4
H(7) H 0.398822 0.303038 0.435226 0.030(3) Uiso 1 4
H(8) H 0.243048 0.339622 0.137353 0.042(3) Uiso 1 4
H(9) H 0.345319 0.509871 -0.397148 0.027(3) Uiso 1 4
H(10) H 0.145416 0.303348 -0.205028 0.032(3) Uiso 1 4
H(11) H -0.001219 0.342237 -0.520089 0.040(3) Uiso 1 4
H(12) H 0.026199 0.460785 -0.781831 0.039(3) Uiso 1 4



#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#

loop_
    _atom_rho_multipole_atom_label
    _atom_rho_multipole_coeff_Pv
    _atom_rho_multipole_coeff_P00
    _atom_rho_multipole_coeff_P11
    _atom_rho_multipole_coeff_P1-1
    _atom_rho_multipole_coeff_P10
    _atom_rho_multipole_coeff_P20
    _atom_rho_multipole_coeff_P21
    _atom_rho_multipole_coeff_P2-1
    _atom_rho_multipole_coeff_P22
    _atom_rho_multipole_coeff_P2-2
    _atom_rho_multipole_coeff_P30
    _atom_rho_multipole_coeff_P31
    _atom_rho_multipole_coeff_P3-1
    _atom_rho_multipole_coeff_P32
    _atom_rho_multipole_coeff_P3-2
    _atom_rho_multipole_coeff_P33
    _atom_rho_multipole_coeff_P3-3
    _atom_rho_multipole_coeff_P40
    _atom_rho_multipole_coeff_P41
    _atom_rho_multipole_coeff_P4-1
    _atom_rho_multipole_coeff_P42
    _atom_rho_multipole_coeff_P4-2
    _atom_rho_multipole_coeff_P43
    _atom_rho_multipole_coeff_P4-3
    _atom_rho_multipole_coeff_P44
    _atom_rho_multipole_coeff_P4-4
    _atom_rho_multipole_kappa
    _atom_rho_multipole_kappa_prime0
    _atom_rho_multipole_kappa_prime1
    _atom_rho_multipole_kappa_prime2
    _atom_rho_multipole_kappa_prime3
    _atom_rho_multipole_kappa_prime4
C(1) 3.9256 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(2) 4.0416 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0 -0.014
0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(3) 3.9256 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(4) 3.9256 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(5) 3.9256 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(6) 4.0416 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0 -0.014
0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(7) 3.9256 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(8) 4.0416 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0 -0.014
0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(9) 3.9256 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(10) 3.9256 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(11) 3.9256 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(12) 4.0416 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0
-0.014 0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(13) 3.9256 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(14) 4.0416 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0
-0.014 0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(15) 3.9256 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(16) 3.9256 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(17) 3.9256 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(18) 4.0416 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0
-0.014 0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
H(1) 1.0536 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(2) 1.0536 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(3) 1.0536 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(4) 1.0536 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(5) 1.0536 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(6) 1.0536 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(7) 1.0536 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(8) 1.0536 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(9) 1.0536 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(10) 1.0536 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(11) 1.0536 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(12) 1.0536 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159

loop_
    _atom_local_axes_atom_label
    _atom_local_axes_atom0
    _atom_local_axes_ax1
    _atom_local_axes_atom1
    _atom_local_axes_atom2
    _atom_local_axes_ax2
C(1) DUM0 X C(1) C(2) Y
C(2) DUM0 X C(2) C(1) Y
C(3) DUM0 X C(3) C(4) Y
C(4) DUM0 X C(4) C(5) Y
C(5) DUM0 X C(5) C(4) Y
C(6) DUM0 X C(6) C(1) Y
C(7) DUM1 X C(7) C(12) Y
C(8) DUM1 X C(8) C(7) Y
C(9) DUM1 X C(9) C(10) Y
C(10) DUM1 X C(10) C(9) Y
C(11) DUM1 X C(11) C(10) Y
C(12) DUM1 X C(12) C(7) Y
C(13) DUM2 X C(13) C(14) Y
C(14) DUM2 X C(14) C(13) Y
C(15) DUM2 X C(15) C(16) Y
C(16) DUM2 X C(16) C(15) Y
C(17) DUM2 X C(17) C(16) Y
C(18) DUM2 X C(18) C(17) Y
H(1) C(1) Z H(1) C(2) Y
H(2) C(3) Z H(2) C(4) Y
H(3) C(4) Z H(3) C(5) Y
H(4) C(5) Z H(4) C(4) Y
H(5) C(7) Z H(5) C(12) Y
H(6) C(9) Z H(6) C(10) Y
H(7) C(10) Z H(7) C(9) Y
H(8) C(11) Z H(8) C(10) Y
H(9) C(13) Z H(9) C(14) Y
H(10) C(15) Z H(10) C(16) Y
H(11) C(16) Z H(11) C(15) Y
H(12) C(17) Z H(12) C(16) Y


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

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
C(1) C(2) 1.3901(12) 1_555 1_555 yes
C(1) C(6) 1.3930(12) 1_555 1_555 yes
C(1) H(1) 1.0900(8) 1_555 1_555 yes
C(2) C(3) 1.3958(11) 1_555 1_555 yes
C(2) C(18) 1.4732(11) 1_555 3_664 yes
C(3) C(4) 1.3856(12) 1_555 1_555 yes
C(3) H(2) 1.0900(9) 1_555 1_555 yes
C(4) C(5) 1.3822(13) 1_555 1_555 yes
C(4) H(3) 1.0900(8) 1_555 1_555 yes
C(5) C(6) 1.3970(11) 1_555 1_555 yes
C(5) H(4) 1.0900(9) 1_555 1_555 yes
C(6) C(8) 1.4700(12) 1_555 1_555 yes
C(7) C(8) 1.3934(11) 1_555 1_555 yes
C(7) C(12) 1.3879(12) 1_555 1_555 yes
C(7) H(5) 1.0900(8) 1_555 1_555 yes
C(8) C(9) 1.3951(12) 1_555 1_555 yes
C(9) C(10) 1.3835(13) 1_555 1_555 yes
C(9) H(6) 1.0900(8) 1_555 1_555 yes
C(10) C(11) 1.3862(12) 1_555 1_555 yes
C(10) H(7) 1.0900(8) 1_555 1_555 yes
C(11) C(12) 1.3933(12) 1_555 1_555 yes
C(11) H(8) 1.0900(9) 1_555 1_555 yes
C(12) C(14) 1.4733(11) 1_555 1_555 yes
C(13) C(14) 1.3925(11) 1_555 1_555 yes
C(13) C(18) 1.3925(11) 1_555 1_555 yes
C(13) H(9) 1.0900(8) 1_555 1_555 yes
C(14) C(15) 1.3951(12) 1_555 1_555 yes
C(15) C(16) 1.3866(12) 1_555 1_555 yes
C(15) H(10) 1.0900(8) 1_555 1_555 yes
C(16) C(17) 1.3885(12) 1_555 1_555 yes
C(16) H(11) 1.0900(8) 1_555 1_555 yes
C(17) C(18) 1.3921(12) 1_555 1_555 yes
C(17) H(12) 1.0900(8) 1_555 1_555 yes

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
C(2) C(1) C(6) 122.02(7) 1_555 1_555 1_555 yes
C(2) C(1) H(1) 118.90(7) 1_555 1_555 1_555 yes
C(6) C(1) H(1) 119.08(8) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 118.38(8) 1_555 1_555 1_555 yes
C(1) C(2) C(18) 119.26(7) 1_555 1_555 3_664 yes
C(3) C(2) C(18) 122.32(8) 1_555 1_555 3_664 yes
C(2) C(3) C(4) 120.20(8) 1_555 1_555 1_555 yes
C(2) C(3) H(2) 120.04(8) 1_555 1_555 1_555 yes
C(4) C(3) H(2) 119.76(8) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 120.86(8) 1_555 1_555 1_555 yes
C(3) C(4) H(3) 119.56(8) 1_555 1_555 1_555 yes
C(5) C(4) H(3) 119.58(8) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 120.06(8) 1_555 1_555 1_555 yes
C(4) C(5) H(4) 119.76(7) 1_555 1_555 1_555 yes
C(6) C(5) H(4) 120.18(8) 1_555 1_555 1_555 yes
C(1) C(6) C(5) 118.48(8) 1_555 1_555 1_555 yes
C(1) C(6) C(8) 120.20(7) 1_555 1_555 1_555 yes
C(5) C(6) C(8) 121.32(8) 1_555 1_555 1_555 yes
C(8) C(7) C(12) 122.14(8) 1_555 1_555 1_555 yes
C(8) C(7) H(5) 118.96(8) 1_555 1_555 1_555 yes
C(12) C(7) H(5) 118.90(7) 1_555 1_555 1_555 yes
C(6) C(8) C(7) 120.02(7) 1_555 1_555 1_555 yes
C(6) C(8) C(9) 121.69(7) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 118.27(8) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 120.20(8) 1_555 1_555 1_555 yes
C(8) C(9) H(6) 120.08(8) 1_555 1_555 1_555 yes
C(10) C(9) H(6) 119.72(8) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 120.75(8) 1_555 1_555 1_555 yes
C(9) C(10) H(7) 119.67(8) 1_555 1_555 1_555 yes
C(11) C(10) H(7) 119.57(8) 1_555 1_555 1_555 yes
C(10) C(11) C(12) 120.12(8) 1_555 1_555 1_555 yes
C(10) C(11) H(8) 119.85(8) 1_555 1_555 1_555 yes
C(12) C(11) H(8) 120.02(8) 1_555 1_555 1_555 yes
C(7) C(12) C(11) 118.49(8) 1_555 1_555 1_555 yes
C(7) C(12) C(14) 119.49(7) 1_555 1_555 1_555 yes
C(11) C(12) C(14) 122.00(8) 1_555 1_555 1_555 yes
C(14) C(13) C(18) 122.07(8) 1_555 1_555 1_555 yes
C(14) C(13) H(9) 118.92(7) 1_555 1_555 1_555 yes
C(18) C(13) H(9) 119.01(8) 1_555 1_555 1_555 yes
C(12) C(14) C(13) 119.97(7) 1_555 1_555 1_555 yes
C(12) C(14) C(15) 121.49(7) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 118.50(8) 1_555 1_555 1_555 yes
C(14) C(15) C(16) 119.91(8) 1_555 1_555 1_555 yes
C(14) C(15) H(10) 120.11(8) 1_555 1_555 1_555 yes
C(16) C(15) H(10) 119.98(8) 1_555 1_555 1_555 yes
C(15) C(16) C(17) 120.97(8) 1_555 1_555 1_555 yes
C(15) C(16) H(11) 119.55(8) 1_555 1_555 1_555 yes
C(17) C(16) H(11) 119.47(8) 1_555 1_555 1_555 yes
C(16) C(17) C(18) 120.00(8) 1_555 1_555 1_555 yes
C(16) C(17) H(12) 119.97(8) 1_555 1_555 1_555 yes
C(18) C(17) H(12) 120.03(8) 1_555 1_555 1_555 yes
C(2) C(18) C(13) 120.13(7) 3_664 1_555 1_555 yes
C(2) C(18) C(17) 121.26(7) 3_664 1_555 1_555 yes
C(13) C(18) C(17) 118.51(8) 1_555 1_555 1_555 yes

