#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:33:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179535 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/04/4500431.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_4500431
loop_
_publ_author_name
'Hathwar, Venkatesha R.'
'Thakur, Tejender S.'
'Row, Tayur N. Guru'
'Desiraju, Gautam R.'
_publ_contact_author
;
 Prof. Dr. T. N. Guru Row
 Solid State and Structural Chemistry Unit
 Indian Institute of Science
 Bangalore, 560 012
 India
;
_publ_section_title
;
 Transferability of Multipole Charge Density Parameters for Supramolecular
 Synthons: A New Tool for Quantitative Crystal Engineering
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              616
_journal_paper_doi               10.1021/cg101540y
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C9 H9 N O3'
_chemical_formula_sum            'C9 H9 N O3'
_chemical_formula_weight         179.17
_chemical_name_common            'p-acetamidobenzoic acid'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '17-Jul-07 T21:45:58-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                89.227(2)
_cell_angle_beta                 80.846(2)
_cell_angle_gamma                79.318(2)
_cell_formula_units_Z            2
_cell_length_a                   5.0299(2)
_cell_length_b                   6.8310(3)
_cell_length_c                   12.1945(5)
_cell_measurement_reflns_used    8574
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.14
_cell_measurement_theta_min      3.04
_cell_volume                     406.43(3)
_computing_cell_refinement       'SAINTPLUS (BRUKER-AXS)'
_computing_data_collection       'KAPPA APEX II (BRUKER-AXS)'
_computing_data_reduction        'SAINTPLUS (BRUKER-AXS)'
_computing_molecular_graphics    'XD2006   (Volkov et al, 2006)'
_computing_publication_material  'XD2006   (Volkov et al, 2006)'
_computing_structure_refinement  'XD2006   (Volkov et al, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            101574
_diffrn_reflns_theta_full        50.14
_diffrn_reflns_theta_max         50.14
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9738
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Bruker AXS, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.127
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.018
_refine_ls_R_Fsqd_factor         0.022
_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 w2 = 1/[s²(Fo²)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.042
_reflns_number_gt                7058
_reflns_number_total             8574
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            cg101540y_si_004.cif
_cod_data_source_block           cd4a_m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4500431
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
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
O(1) C(7) Z O(1) O(2) Y
O(2) H(2O) Z O(2) C(7) Y
O(3) C(8) Z O(3) N(1) Y
N(1) H(1N) Z N(1) C(8) Y
C(1) C(2) Z C(1) C(6) Y
C(2) H(2) Z C(2) C(3) Y
C(3) H(3) Z C(3) C(2) Y
C(4) C(5) Z C(4) C(3) Y
C(5) H(5) Z C(5) C(6) Y
C(6) H(6) Z C(6) C(5) Y
C(7) O(1) Z C(7) O(2) Y
C(8) O(3) Z C(8) N(1) Y
C(9) H(9B) Z C(9) H(9C) Y
H(2O) O(2) Z H(2O) C(7) Y
H(1N) N(1) Z H(1N) C(4) Y
H(2) C(2) Z H(2) C(3) Y
H(3) C(3) Z H(3) C(2) Y
H(5) C(5) Z H(5) C(4) Y
H(6) C(6) Z H(6) C(5) Y
H(9A) C(9) Z H(9A) H(9B) Y
H(9B) C(9) Z H(9B) H(9C) Y
H(9C) C(9) Z H(9C) H(9B) Y
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
O(1) 6.476(12) 0 0.000(4) -0.029(4) -0.079(4) 0.001(4) 0.012(4) 0.006(4)
-0.055(4) -0.007(4) 0.048(6) -0.003(5) 0.008(5) 0.061(5) 0.006(5) 0.005(5)
0.004(5) 0 0 0 0 0 0 0 0 0 0.98521 0.938312 0.938312 0.938312 0.938312 0.938312
O(2) 6.475(12) 0 0.028(5) -0.002(5) 0.013(5) 0.012(5) -0.003(5) 0.032(5)
0.005(5) -0.009(5) 0.110(7) 0.011(6) -0.057(6) 0.010(6) 0.005(6) -0.003(6)
-0.017(7) 0 0 0 0 0 0 0 0 0 0.987574 0.823672 0.823672 0.823672 0.823672
0.823672
O(3) 6.487(12) 0 -0.002(5) 0.005(5) -0.087(6) 0.005(5) -0.000(5) 0.003(5)
-0.067(5) 0.006(5) 0.066(7) 0.002(6) 0.001(6) 0.003(6) -0.018(6) 0.016(6)
0.011(6) 0 0 0 0 0 0 0 0 0 0.987574 0.823672 0.823672 0.823672 0.823672
0.823672
N(1) 5.281(15) 0 0.013(7) -0.003(7) 0.025(7) 0.017(7) 0.034(6) -0.023(6)
0.014(6) 0.001(6) 0.245(8) 0.031(7) 0.046(7) 0.149(7) 0.012(7) -0.001(7)
0.036(7) 0 0 0 0 0 0 0 0 0 0.999521 0.84119 0.84119 0.84119 0.84119 0.84119
C(1) 3.87(2) 0 0.015(8) 0.039(9) 0.037(9) 0.109(8) 0.006(7) -0.037(8) -0.113(7)
0.013(7) 0.259(10) 0.003(9) -0.034(10) 0.204(9) -0.015(9) 0.002(8) 0.002(9) 0 0
0 0 0 0 0 0 0 1.026357 0.898351 0.898351 0.898351 0.898351 0.898351
C(2) 4.05(2) 0 0.018(9) -0.012(9) -0.029(10) 0.115(8) -0.000(7) 0.011(7)
-0.173(7) -0.002(7) 0.268(10) -0.015(9) -0.054(10) 0.169(9) 0.005(9) 0.002(9)
0.011(9) 0 0 0 0 0 0 0 0 0 1.026357 0.898351 0.898351 0.898351 0.898351
0.898351
C(3) 4.01(2) 0 -0.029(8) 0.006(9) -0.007(10) 0.101(8) 0.013(7) -0.020(7)
-0.152(7) 0.023(7) 0.278(10) 0.023(9) -0.008(10) 0.161(9) 0.003(9) 0.006(9)
0.002(9) 0 0 0 0 0 0 0 0 0 1.026357 0.898351 0.898351 0.898351 0.898351
0.898351
C(4) 3.92(2) 0 0.013(9) 0.113(9) 0.078(10) 0.130(8) -0.004(7) -0.082(7)
-0.130(7) -0.004(7) 0.282(11) 0.013(9) -0.016(10) 0.211(9) 0.004(9) -0.001(9)
0.021(9) 0 0 0 0 0 0 0 0 0 1.026357 0.898351 0.898351 0.898351 0.898351
0.898351
C(5) 3.97(2) 0 -0.014(8) 0.021(9) 0.023(10) 0.103(8) 0.016(7) 0.010(7)
-0.142(7) 0.018(7) 0.284(10) 0.028(9) 0.027(10) 0.173(9) -0.006(9) 0.007(9)
-0.007(9) 0 0 0 0 0 0 0 0 0 1.026357 0.898351 0.898351 0.898351 0.898351
0.898351
C(6) 4.01(2) 0 0.012(8) 0.002(9) 0.001(10) 0.101(8) -0.005(7) 0.013(7)
-0.186(7) -0.011(7) 0.279(11) -0.020(9) -0.023(9) 0.183(9) 0.001(9) -0.012(9)
0.009(9) 0 0 0 0 0 0 0 0 0 1.026357 0.898351 0.898351 0.898351 0.898351
0.898351
C(7) 3.901(19) 0 -0.040(8) -0.039(9) 0.049(9) 0.202(8) 0.021(7) -0.015(7)
-0.201(7) 0.008(7) 0.352(10) -0.021(9) 0.010(10) 0.245(9) -0.002(9) -0.011(8)
-0.005(9) 0 0 0 0 0 0 0 0 0 1.026357 0.898351 0.898351 0.898351 0.898351
0.898351
C(8) 4.03(2) 0 -0.021(8) -0.016(9) 0.092(9) 0.204(8) -0.023(7) 0.018(7)
-0.178(7) -0.049(7) 0.301(11) 0.004(9) 0.015(10) 0.272(9) -0.021(9) 0.013(8)
0.045(8) 0 0 0 0 0 0 0 0 0 1.026357 0.898351 0.898351 0.898351 0.898351
0.898351
C(9) 4.18(2) 0 0.040(10) 0.033(10) 0.007(10) 0.014(8) -0.037(7) -0.039(7)
-0.023(8) -0.006(7) 0.227(11) 0.013(9) 0.017(9) -0.043(9) -0.033(9) -0.006(9)
-0.208(9) 0 0 0 0 0 0 0 0 0 1.026357 0.898351 0.898351 0.898351 0.898351
0.898351
H(2O) 0.598(13) 0 0 0 0.120(9) 0.165(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.2 1.2 1.2 1.2 1.2 1.2
H(1N) 0.783(13) 0 0 0 0.191(10) 0.107(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.2 1.2 1.2 1.2 1.2 1.2
H(2) 0.871(14) 0 0 0 0.171(10) 0.087(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.2 1.2 1.2 1.2 1.2 1.2
H(3) 0.909(14) 0 0 0 0.157(10) 0.056(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.2 1.2 1.2 1.2 1.2 1.2
H(5) 0.859(13) 0 0 0 0.159(10) 0.080(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.2 1.2 1.2 1.2 1.2 1.2
H(6) 0.899(14) 0 0 0 0.182(10) 0.092(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.2 1.2 1.2 1.2 1.2 1.2
H(9A) 0.865(16) 0 0 0 0.137(12) 0.071(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.2 1.2 1.2 1.2 1.2 1.2
H(9B) 0.865(15) 0 0 0 0.122(11) 0.061(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.2 1.2 1.2 1.2 1.2 1.2
H(9C) 0.853(15) 0 0 0 0.115(11) 0.054(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.2 1.2 1.2 1.2 1.2 1.2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_U_iso_or_equiv
O(1) 0.34921(5) 1.39813(3) 0.908375(19) 1 2 0.017
O(2) 0.73644(5) 1.27160(3) 0.974308(19) 1 2 0.018
O(3) 1.13422(4) 0.45472(3) 0.631555(18) 1 2 0.017
N(1) 0.66725(4) 0.53711(2) 0.670673(15) 1 2 0.013
C(1) 0.58165(4) 1.07088(2) 0.851562(14) 1 2 0.011
C(2) 0.40138(4) 1.05094(3) 0.777952(16) 1 2 0.014
C(3) 0.43497(4) 0.87434(3) 0.717674(16) 1 2 0.014
C(4) 0.64670(4) 0.71537(2) 0.731393(14) 1 2 0.011
C(5) 0.82414(4) 0.73325(3) 0.806670(15) 1 2 0.013
C(6) 0.79166(4) 0.91133(3) 0.865825(15) 1 2 0.013
C(7) 0.54633(4) 1.26088(2) 0.914166(14) 1 2 0.012
C(8) 0.90624(4) 0.41725(2) 0.625849(14) 1 2 0.012
C(9) 0.87443(5) 0.23050(3) 0.568956(18) 1 2 0.017
H(2O) 0.680139 1.395234 1.016504 1 2 0.031
H(1N) 0.486084 0.503518 0.659781 1 2 0.030
H(2) 0.240807 1.172676 0.76451 1 2 0.033
H(3) 0.29646 0.862596 0.660255 1 2 0.035
H(5) 0.977079 0.606669 0.820619 1 2 0.031
H(6) 0.925623 0.921116 0.925372 1 2 0.033
H(9A) 0.672181 0.243064 0.551597 1 2 0.039
H(9B) 0.902144 0.111271 0.624885 1 2 0.039
H(9C) 1.030068 0.201226 0.498598 1 2 0.037
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'
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(7) O(2) H(2O) 106.95(2) 1_555 1_555 1_555 yes
C(4) N(1) C(8) 125.106(16) 1_555 1_555 1_555 yes
C(4) N(1) H(1N) 114.662(16) 1_555 1_555 1_555 yes
C(8) N(1) H(1N) 120.209(15) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 119.775(15) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 119.374(16) 1_555 1_555 1_555 yes
C(6) C(1) C(7) 120.850(16) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 119.842(17) 1_555 1_555 1_555 yes
C(1) C(2) H(2) 121.024(15) 1_555 1_555 1_555 yes
C(3) C(2) H(2) 119.088(17) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 120.288(17) 1_555 1_555 1_555 yes
C(2) C(3) H(3) 118.825(18) 1_555 1_555 1_555 yes
C(4) C(3) H(3) 120.886(15) 1_555 1_555 1_555 yes
N(1) C(4) C(3) 118.108(16) 1_555 1_555 1_555 yes
N(1) C(4) C(5) 121.802(17) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 120.047(15) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 119.421(17) 1_555 1_555 1_555 yes
C(4) C(5) H(5) 119.307(15) 1_555 1_555 1_555 yes
C(6) C(5) H(5) 121.207(17) 1_555 1_555 1_555 yes
C(1) C(6) C(5) 120.607(16) 1_555 1_555 1_555 yes
C(1) C(6) H(6) 120.816(15) 1_555 1_555 1_555 yes
C(5) C(6) H(6) 118.519(17) 1_555 1_555 1_555 yes
O(1) C(7) O(2) 123.487(18) 1_555 1_555 1_555 yes
O(1) C(7) C(1) 121.417(18) 1_555 1_555 1_555 yes
O(2) C(7) C(1) 115.096(17) 1_555 1_555 1_555 yes
O(3) C(8) N(1) 123.447(17) 1_555 1_555 1_555 yes
O(3) C(8) C(9) 121.448(19) 1_555 1_555 1_555 yes
N(1) C(8) C(9) 115.100(17) 1_555 1_555 1_555 yes
C(8) C(9) H(9A) 110.488(17) 1_555 1_555 1_555 yes
C(8) C(9) H(9B) 108.187(17) 1_555 1_555 1_555 yes
C(8) C(9) H(9C) 108.185(17) 1_555 1_555 1_555 yes
H(9A) C(9) H(9B) 106.162(19) 1_555 1_555 1_555 yes
H(9A) C(9) H(9C) 114.74(2) 1_555 1_555 1_555 yes
H(9B) C(9) H(9C) 108.887(19) 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
O(1) C(7) 1.2421(3) 1_555 1_555 yes
O(2) C(7) 1.3070(3) 1_555 1_555 yes
O(2) H(2O) 0.967 1_555 1_555 yes
O(3) C(8) 1.2329(3) 1_555 1_555 yes
N(1) C(4) 1.4125(2) 1_555 1_555 yes
N(1) C(8) 1.3610(3) 1_555 1_555 yes
N(1) H(1N) 1.009 1_555 1_555 yes
C(1) C(2) 1.3980(2) 1_555 1_555 yes
C(1) C(6) 1.4001(3) 1_555 1_555 yes
C(1) C(7) 1.4822(2) 1_555 1_555 yes
C(2) C(3) 1.3904(2) 1_555 1_555 yes
C(2) H(2) 1.077 1_555 1_555 yes
C(3) C(4) 1.4015(3) 1_555 1_555 yes
C(3) H(3) 1.077 1_555 1_555 yes
C(4) C(5) 1.3994(2) 1_555 1_555 yes
C(5) C(6) 1.3926(2) 1_555 1_555 yes
C(5) H(5) 1.077 1_555 1_555 yes
C(6) H(6) 1.077 1_555 1_555 yes
C(8) C(9) 1.5064(2) 1_555 1_555 yes
C(9) H(9A) 1.059 1_555 1_555 yes
C(9) H(9B) 1.059 1_555 1_555 yes
C(9) H(9C) 1.059 1_555 1_555 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
H(2O) O(2) C(7) O(1) 6.13(2) 1_555 1_555 1_555 1_555 yes
H(2O) O(2) C(7) C(1) -174.08(3) 1_555 1_555 1_555 1_555 yes
C(4) N(1) C(8) O(3) -1.694(19) 1_555 1_555 1_555 1_555 yes
C(8) N(1) C(4) C(3) 143.25(3) 1_555 1_555 1_555 1_555 yes
C(8) N(1) C(4) C(5) -39.145(19) 1_555 1_555 1_555 1_555 yes
C(4) N(1) C(8) C(9) 177.48(3) 1_555 1_555 1_555 1_555 yes
H(1N) N(1) C(4) C(3) -34.973(17) 1_555 1_555 1_555 1_555 yes
H(1N) N(1) C(4) C(5) 142.63(3) 1_555 1_555 1_555 1_555 yes
H(1N) N(1) C(8) O(3) 176.44(3) 1_555 1_555 1_555 1_555 yes
H(1N) N(1) C(8) C(9) -4.381(17) 1_555 1_555 1_555 1_555 yes
C(6) C(1) C(2) C(3) -1.296(17) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(6) C(5) 0.511(17) 1_555 1_555 1_555 1_555 yes
C(6) C(1) C(2) H(2) -178.81(3) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(6) H(6) -176.67(3) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(7) O(1) 4.90(2) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(7) O(2) -174.89(3) 1_555 1_555 1_555 1_555 yes
C(7) C(1) C(2) C(3) 179.12(3) 1_555 1_555 1_555 1_555 yes
C(7) C(1) C(2) H(2) 1.603(16) 1_555 1_555 1_555 1_555 yes
C(6) C(1) C(7) O(1) -174.68(3) 1_555 1_555 1_555 1_555 yes
C(6) C(1) C(7) O(2) 5.525(18) 1_555 1_555 1_555 1_555 yes
C(7) C(1) C(6) C(5) -179.91(3) 1_555 1_555 1_555 1_555 yes
C(7) C(1) C(6) H(6) 2.909(16) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) 0.778(17) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) H(3) -178.89(3) 1_555 1_555 1_555 1_555 yes
H(2) C(2) C(3) C(4) 178.34(3) 1_555 1_555 1_555 1_555 yes
H(2) C(2) C(3) H(3) -1.331(16) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) N(1) 178.18(3) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 0.530(18) 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(4) N(1) -2.161(16) 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(4) C(5) -179.81(3) 1_555 1_555 1_555 1_555 yes
N(1) C(4) C(5) C(6) -178.86(3) 1_555 1_555 1_555 1_555 yes
N(1) C(4) C(5) H(5) -1.766(16) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) -1.309(17) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) H(5) 175.79(3) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(1) 0.790(17) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) H(6) 178.04(3) 1_555 1_555 1_555 1_555 yes
H(5) C(5) C(6) C(1) -176.25(3) 1_555 1_555 1_555 1_555 yes
H(5) C(5) C(6) H(6) 0.996(16) 1_555 1_555 1_555 1_555 yes
O(3) C(8) C(9) H(9A) -163.57(3) 1_555 1_555 1_555 1_555 yes
O(3) C(8) C(9) H(9B) 80.62(2) 1_555 1_555 1_555 1_555 yes
O(3) C(8) C(9) H(9C) -37.19(2) 1_555 1_555 1_555 1_555 yes
N(1) C(8) C(9) H(9A) 17.238(17) 1_555 1_555 1_555 1_555 yes
N(1) C(8) C(9) H(9B) -98.58(2) 1_555 1_555 1_555 1_555 yes
N(1) C(8) C(9) H(9C) 143.61(2) 1_555 1_555 1_555 1_555 yes
