#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/54/7215471.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_7215471
loop_
_publ_author_name
'Kirby, Isabelle L.'
'Brightwell, Mark'
'Pitak, Mateusz B.'
'Wilson, Claire'
'Coles, Simon J.'
'Gale, Philip A.'
_publ_section_title
;
 Systematic experimental charge density analysis of anion receptor
 complexes.
;
_journal_issue                   22
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10943
_journal_page_last               10958
_journal_paper_doi               10.1039/c3cp54858a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C13 H8 N6 O9, C4 H12 N, C2 H3 O2'
_chemical_formula_sum            'C19 H23 N7 O11'
_chemical_formula_weight         525.44
_chemical_name_systematic
;
1,3-bis(3,5-dinitrophenyl)urea with tetramethylacetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.859(5)
_cell_angle_beta                 96.598(3)
_cell_angle_gamma                103.5372(5)
_cell_formula_units_Z            2
_cell_length_a                   9.602(3)
_cell_length_b                   10.807(3)
_cell_length_c                   12.433(4)
_cell_measurement_reflns_used    4163
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.0
_cell_volume                     1152.7(6)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724 (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 81.8
_diffrn_measured_fraction_theta_max 0.725
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  CrystalLogic
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors'
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            179628
_diffrn_reflns_theta_full        48.9
_diffrn_reflns_theta_max         50.02
_diffrn_reflns_theta_min         1.73
_diffrn_source                   synchrotron
_diffrn_source_type              'DLS beamline I19'
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.9850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.62
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         18361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.04
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s²(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                19417
_reflns_number_total             23530
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3cp54858a2.cif
_cod_data_source_block           crystalstructure_8
_cod_depositor_comments
'Adding full bibliography for 7215467--7215471.cif.'
_cod_database_code               7215471
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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) X O(1) C(13) Y
O(2) N(1) X O(2) O(3) Y
O(3) N(1) -X O(3) O(2) Y
O(4) N(2) X O(4) O(5) Y
O(5) N(2) -X O(5) O(4) Y
O(6) N(5) X O(6) O(7) Y
O(7) N(5) -X O(7) O(6) Y
O(8) N(6) X O(8) O(9) Y
O(9) N(6) -X O(9) O(8) Y
O(10) C(18) X O(10) O(11) Y
O(11) C(18) X O(11) O(10) Y
N(3) C(4) X N(3) C(7) Y
N(1) C(6) Z N(1) O(2) Y
N(2) C(2) Z N(2) O(5) Y
N(4) C(8) X N(4) C(7) Y
N(5) C(12) Z N(5) O(6) Y
N(6) C(10) Z N(6) O(8) Y
N(7) C(15) Z N(7) C(16) Y
C(1) C(6) X C(1) C(2) Y
C(6) C(1) X C(6) C(5) Y
C(5) C(6) X C(5) C(4) Y
C(4) C(3) X C(4) C(5) Y
C(3) C(4) X C(3) C(2) Y
C(2) C(3) X C(2) C(1) Y
C(7) O(1) Z C(7) N(4) Y
C(8) C(9) X C(8) C(13) Y
C(13) C(8) X C(13) C(12) Y
C(12) C(13) X C(12) C(11) Y
C(11) C(12) X C(11) C(10) Y
C(10) C(11) X C(10) C(9) Y
C(9) C(10) X C(9) C(8) Y
C(14) N(7) Z C(14) H(14B) Y
C(15) N(7) Z C(15) H(15A) Y
C(16) N(7) Z C(16) H(16A) Y
C(17) N(7) Z C(17) H(17B) Y
C(18) C(19) Z C(18) O(10) Y
C(19) C(18) Z C(19) H(19B) Y
H(3A) N(3) Z H(3A) C(7) Y
H(1) C(1) Z H(1) C(6) Y
H(5) C(5) Z H(5) C(6) Y
H(3) C(3) Z H(3) C(2) Y
H(13) C(13) Z H(13) C(12) Y
H(11) C(11) Z H(11) C(12) Y
H(9) C(9) Z H(9) C(10) Y
H(4A) N(4) Z H(4A) C(7) Y
H(14A) C(14) Z H(14A) H(14C) Y
H(14B) C(14) Z H(14B) H(14C) Y
H(14C) C(14) Z H(14C) H(14A) Y
H(15A) C(15) Z H(15A) H(15C) Y
H(15B) C(15) Z H(15B) H(15C) Y
H(15C) C(15) Z H(15C) H(15A) Y
H(16A) C(16) Z H(16A) H(16B) Y
H(16B) C(16) Z H(16B) H(16A) Y
H(16C) C(16) Z H(16C) H(16B) Y
H(17A) C(17) Z H(17A) H(17C) Y
H(17B) C(17) Z H(17B) H(17C) Y
H(17C) C(17) Z H(17C) H(17B) Y
H(19A) C(19) Z H(19A) H(19B) Y
H(19B) C(19) Z H(19B) H(19A) Y
H(19C) C(19) Z H(19C) H(19B) 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) 5.86(3) 0 -0.103(16) -0.026(14) -0.030(15) -0.125(16) -0.085(15) -0.031(14)
-0.100(14) -0.023(14) 0.026(12) -0.005(12) -0.002(11) -0.009(11) -0.007(12)
0.019(11) -0.015(12) 0.064(16) -0.004(15) 0.026(14) -0.007(15) -0.051(15)
0.010(14) -0.046(15) 0.005(14) -0.004(14) 0.990615 1 1 1 1 1
O(2) 6.04(3) 0 -0.041(14) 0.070(14) -0.042(15) -0.101(18) 0.020(15) -0.097(15)
-0.122(14) 0.017(14) 0.028(13) 0.130(13) -0.027(12) -0.049(11) 0.007(12)
0.089(11) 0.030(11) 0.039(17) 0.016(16) 0.012(15) 0.033(16) 0.006(16) 0.009(14)
0.023(14) 0.023(13) -0.026(14) 0.969803 1 1 1 1 1
O(3) 6.04(3) 0 -0.041(14) 0.070(14) -0.042(15) -0.101(18) 0.020(15) -0.097(15)
-0.122(14) 0.017(14) 0.028(13) 0.130(13) -0.027(12) -0.049(11) 0.007(12)
0.089(11) 0.030(11) 0.039(17) 0.016(16) 0.012(15) 0.033(16) 0.006(16) 0.009(14)
0.023(14) 0.023(13) -0.026(14) 0.969803 1 1 1 1 1
O(4) 6.01(2) 0 -0.024(13) -0.050(13) -0.065(13) -0.101(14) 0.017(12) 0.014(13)
-0.129(13) 0.037(14) -0.005(10) 0.073(10) 0.049(11) -0.049(10) -0.009(10)
0.100(10) 0.027(11) -0.027(14) 0.000(12) 0.005(13) -0.019(13) 0.000(13)
-0.002(12) 0.006(13) -0.011(13) 0.012(13) 0.969803 1 1 1 1 1
O(5) 6.01(2) 0 -0.024(13) -0.050(13) -0.065(13) -0.101(14) 0.017(12) 0.014(13)
-0.129(13) 0.037(14) -0.005(10) 0.073(10) 0.049(11) -0.049(10) -0.009(10)
0.100(10) 0.027(11) -0.027(14) 0.000(12) 0.005(13) -0.019(13) 0.000(13)
-0.002(12) 0.006(13) -0.011(13) 0.012(13) 0.969803 1 1 1 1 1
O(6) 6.03(2) 0 -0.038(12) 0.004(13) -0.068(17) -0.083(17) 0.014(14) -0.018(16)
-0.107(13) 0.051(13) -0.056(14) 0.102(12) 0.017(13) 0.003(11) -0.012(11)
0.063(10) 0.044(10) 0.009(18) 0.001(15) -0.020(17) -0.008(16) 0.003(16)
0.017(13) 0.011(13) 0.016(12) 0.004(12) 0.969803 1 1 1 1 1
O(7) 6.03(2) 0 -0.038(12) 0.004(13) -0.068(17) -0.083(17) 0.014(14) -0.018(16)
-0.107(13) 0.051(13) -0.056(14) 0.102(12) 0.017(13) 0.003(11) -0.012(11)
0.063(10) 0.044(10) 0.009(18) 0.001(15) -0.020(17) -0.008(16) 0.003(16)
0.017(13) 0.011(13) 0.016(12) 0.004(12) 0.969803 1 1 1 1 1
O(8) 6.06(2) 0 -0.036(13) -0.002(12) 0.006(13) -0.094(14) 0.041(13) -0.067(12)
-0.103(12) 0.017(12) -0.083(11) 0.038(11) -0.020(10) 0.006(9) 0.015(10)
0.084(10) 0.008(10) 0.039(14) -0.010(13) 0.018(12) 0.019(13) 0.048(13)
-0.035(12) -0.002(12) 0.024(13) 0.000(13) 0.969803 1 1 1 1 1
O(9) 6.06(2) 0 -0.036(13) -0.002(12) 0.006(13) -0.094(14) 0.041(13) -0.067(12)
-0.103(12) 0.017(12) -0.083(11) 0.038(11) -0.020(10) 0.006(9) 0.015(10)
0.084(10) 0.008(10) 0.039(14) -0.010(13) 0.018(12) 0.019(13) 0.048(13)
-0.035(12) -0.002(12) 0.024(13) 0.000(13) 0.969803 1 1 1 1 1
O(10) 6.22(4) 0 -0.230(16) 0.055(17) -0.04(2) -0.08(2) 0.04(2) 0.00(2) 0.026(16)
0.016(15) 0.13(2) 0.016(17) 0.060(19) -0.022(16) 0.017(15) 0.007(12) 0.017(12)
0.00(3) -0.01(2) 0.00(2) 0.00(2) -0.01(2) 0.018(18) -0.018(18) 0.042(14)
-0.031(14) 0.939765 1 1 1 1 1
O(11) 6.31(4) 0 0.085(16) 0.021(16) -0.053(19) -0.07(2) -0.009(18) -0.019(18)
-0.016(15) 0.071(15) -0.072(17) 0.026(16) 0.004(15) -0.063(14) 0.013(14)
0.061(11) 0.047(11) 0.04(2) -0.03(2) 0.041(19) 0.036(19) 0.011(19) -0.043(16)
0.042(17) 0.000(13) 0.012(14) 0.939765 1 1 1 1 1
N(3) 5.03(4) 0 -0.009(15) -0.050(18) -0.007(15) -0.042(15) -0.068(13) -0.024(15)
0.026(15) 0.034(15) 0.024(14) -0.008(12) 0.022(14) 0.014(14) -0.021(13)
0.160(14) 0.042(14) 0.063(18) -0.013(15) -0.048(17) -0.027(17) -0.060(16)
-0.050(17) -0.011(17) 0.064(17) -0.022(18) 0.977935 1 1 1 1 1
N(1) 4.93(4) 0 0 0 -0.112(18) 0.041(18) 0 0 -0.223(19) 0 0.149(18) 0 0 0.143(18)
0 0 0 0.01(2) 0 0 -0.04(2) 0 0 0 0.09(2) 0 0.963181 1 1 1 1 1
N(2) 4.99(4) 0 0 0 0.027(18) 0.044(18) 0 0 -0.228(17) 0 0.150(18) 0 0 0.111(17)
0 0 0 0.02(2) 0 0 -0.02(2) 0 0 0 0.046(18) 0 0.963181 1 1 1 1 1
N(4) 4.94(4) 0 -0.077(17) -0.087(17) -0.018(15) -0.064(15) -0.031(14) 0.062(14)
-0.024(15) 0.030(15) -0.002(14) 0.035(13) 0.025(13) 0.007(13) -0.001(14)
0.148(14) 0.068(14) 0.078(18) 0.035(16) 0.009(16) 0.052(17) 0.011(17) 0.064(17)
0.023(17) -0.019(18) -0.015(17) 0.977935 1 1 1 1 1
N(5) 5.02(4) 0 0 0 0.051(18) 0.034(19) 0 0 -0.208(17) 0 0.170(18) 0 0 0.126(17)
0 0 0 0.05(2) 0 0 0.05(2) 0 0 0 0.065(18) 0 0.963181 1 1 1 1 1
N(6) 4.86(4) 0 0 0 0.005(16) 0.089(15) 0 0 -0.146(18) 0 0.161(17) 0 0 0.133(18)
0 0 0 0.09(2) 0 0 -0.04(2) 0 0 0 -0.01(2) 0 0.963181 1 1 1 1 1
N(7) 4.90(4) 0 -0.043(17) 0.014(17) -0.032(15) 0.031(14) 0.067(14) 0.001(14)
0.004(16) 0.039(16) 0.178(14) -0.008(12) 0.000(13) 0.008(13) 0.025(14)
-0.018(15) -0.096(15) 0.000(18) -0.009(16) 0.021(17) 0.045(17) -0.041(17)
-0.024(18) 0.051(18) 0.033(19) 0.009(19) 0.974082 1 1 1 1 1
C(1) 4.05(7) 0 0.04(2) -0.14(2) -0.02(2) -0.198(19) 0.029(19) 0.051(17) -0.02(2)
0.07(2) 0.00(2) -0.01(2) 0.065(18) -0.01(2) -0.05(2) 0.12(2) 0.03(2) 0 0 0 0 0 0
0 0 0 0.957801 1 1 1 1 1
C(6) 4.15(6) 0 0.02(2) 0.04(2) -0.017(19) -0.150(19) 0.008(19) -0.074(17)
0.08(2) -0.11(2) 0.03(2) 0.02(2) 0.054(18) -0.01(2) 0.023(19) 0.33(2) 0.04(2) 0
0 0 0 0 0 0 0 0 0.957801 1 1 1 1 1
C(5) 4.05(7) 0 -0.02(2) -0.13(2) 0.007(19) -0.202(19) 0.090(17) -0.031(18)
0.012(19) 0.06(2) 0.030(19) 0.035(18) 0.03(2) 0.013(19) 0.022(19) 0.18(2)
-0.02(2) 0 0 0 0 0 0 0 0 0 0.957801 1 1 1 1 1
C(4) 4.00(6) 0 -0.02(2) 0.17(2) -0.006(18) -0.212(18) 0.019(18) -0.087(16)
0.028(19) -0.030(19) 0.021(19) -0.012(19) -0.020(17) -0.011(19) 0.037(19)
0.25(2) -0.01(2) 0 0 0 0 0 0 0 0 0 0.957801 1 1 1 1 1
C(3) 4.21(6) 0 0.01(2) 0.04(2) 0.02(2) -0.231(18) 0.005(18) 0.062(17) -0.010(19)
-0.03(2) 0.02(2) 0.048(19) 0.016(18) 0.01(2) 0.011(19) 0.22(2) -0.06(2) 0 0 0 0
0 0 0 0 0 0.957801 1 1 1 1 1
C(2) 4.19(6) 0 -0.07(2) 0.21(2) 0.005(19) -0.194(19) -0.059(17) 0.029(19)
0.059(19) -0.14(2) -0.003(19) 0.063(17) -0.03(2) -0.01(2) 0.007(19) 0.30(2)
0.05(2) 0 0 0 0 0 0 0 0 0 0.957801 1 1 1 1 1
C(7) 4.12(6) 0 -0.007(19) 0.01(2) 0.09(2) 0.19(2) 0.106(18) 0.026(19) -0.189(17)
-0.073(16) 0.34(2) 0.05(2) 0.02(2) 0.22(2) 0.02(2) -0.005(17) 0.033(17) 0 0 0 0
0 0 0 0 0 0.956613 1 1 1 1 1
C(8) 4.01(6) 0 0.05(2) 0.05(2) -0.022(19) -0.196(18) -0.072(16) 0.021(18)
-0.001(18) 0.025(19) -0.024(19) 0.016(17) 0.031(19) -0.023(19) -0.008(19)
0.32(2) 0.00(2) 0 0 0 0 0 0 0 0 0 0.960001 1 1 1 1 1
C(13) 4.12(6) 0 0.01(2) 0.00(2) -0.015(19) -0.236(19) -0.041(18) -0.074(16)
-0.026(19) -0.039(19) 0.016(19) 0.01(2) 0.037(17) 0.007(19) 0.008(19) 0.19(2)
-0.01(2) 0 0 0 0 0 0 0 0 0 0.960001 1 1 1 1 1
C(12) 4.10(6) 0 0.01(2) 0.09(2) -0.011(19) -0.149(18) 0.063(17) -0.057(17)
0.082(19) -0.091(19) -0.017(19) -0.002(18) 0.021(18) 0.014(19) -0.010(19)
0.26(2) 0.04(2) 0 0 0 0 0 0 0 0 0 0.960001 1 1 1 1 1
C(11) 4.04(6) 0 -0.05(2) 0.00(2) 0.028(19) -0.237(19) 0.076(17) -0.036(19)
-0.015(19) 0.07(2) 0.01(2) 0.018(18) 0.00(2) 0.033(19) 0.027(19) 0.24(2)
-0.03(2) 0 0 0 0 0 0 0 0 0 0.960001 1 1 1 1 1
C(10) 4.11(6) 0 0.03(2) 0.06(2) -0.003(19) -0.152(18) 0.042(19) 0.078(16)
0.059(19) -0.143(19) -0.011(19) 0.00(2) -0.005(17) 0.001(19) -0.010(18) 0.27(2)
0.04(2) 0 0 0 0 0 0 0 0 0 0.960001 1 1 1 1 1
C(9) 4.02(6) 0 -0.04(2) -0.05(2) 0.013(19) -0.237(18) -0.025(17) 0.066(17)
0.019(19) 0.017(19) -0.025(19) 0.029(18) 0.022(18) -0.050(19) 0.017(19) 0.19(2)
0.01(2) 0 0 0 0 0 0 0 0 0 0.960001 1 1 1 1 1
C(14) 4.45(8) 0 0.00(3) 0.04(3) -0.07(2) -0.17(2) 0.015(19) 0.00(2) 0.07(2)
-0.05(2) 0.22(2) -0.008(19) -0.02(2) 0.01(2) 0.06(2) 0.03(2) -0.22(2) 0 0 0 0 0
0 0 0 0 0.938606 1 1 1 1 1
C(15) 4.27(9) 0 -0.13(3) 0.19(4) -0.10(2) -0.08(2) -0.04(2) 0.02(3) -0.02(3)
0.03(3) 0.18(3) 0.06(2) -0.12(3) -0.13(3) -0.05(3) 0.03(3) -0.47(3) 0 0 0 0 0 0
0 0 0 0.938606 1 1 1 1 1
C(16) 4.41(8) 0 -0.04(3) -0.14(3) 0.03(2) -0.13(2) 0.01(2) -0.05(2) -0.08(2)
0.05(2) 0.14(3) 0.03(2) 0.03(2) -0.11(2) 0.05(2) 0.10(2) -0.14(2) 0 0 0 0 0 0 0
0 0 0.938606 1 1 1 1 1
C(17) 4.20(9) 0 -0.21(3) 0.07(3) -0.04(2) -0.10(2) -0.10(2) 0.03(2) 0.04(3)
-0.02(3) 0.16(3) 0.04(2) -0.02(2) 0.06(2) -0.10(2) -0.05(2) -0.05(3) 0 0 0 0 0 0
0 0 0 0.938606 1 1 1 1 1
C(18) 3.95(6) 0 -0.07(2) 0.16(2) -0.10(2) 0.02(2) -0.06(2) -0.08(2) -0.34(2)
-0.03(2) 0.24(2) -0.03(2) -0.03(2) 0.31(2) -0.04(2) 0.03(2) 0.01(2) 0 0 0 0 0 0
0 0 0 0.969953 1 1 1 1 1
C(19) 5.90(12) 0 0.03(4) 0.06(3) -0.10(3) -0.02(2) -0.09(3) 0.07(2) -0.18(3)
-0.15(3) 0.18(3) 0.01(3) -0.07(2) -0.02(3) 0.06(3) 0.03(3) 0.00(3) 0 0 0 0 0 0 0
0 0 0.836455 1 1 1 1 1
H(3A) 0.78(3) 0 0 0 0.02(3) 0 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(1) 0.84(3) 0 0 0 0.10(2) 0 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) 0.78(4) 0 0 0 0.14(3) 0 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) 0.83(3) 0 0 0 0.14(3) 0 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(13) 0.93(3) 0 0 0 0.15(2) 0 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(11) 0.89(3) 0 0 0 0.13(3) 0 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(9) 0.87(3) 0 0 0 0.14(3) 0 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(4A) 0.72(3) 0 0 0 0.02(3) 0 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(14A) 0.79(4) 0 0 0 0.01(3) 0 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(14B) 0.82(4) 0 0 0 0.06(3) 0 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(14C) 0.88(4) 0 0 0 0.08(3) 0 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(15A) 0.85(5) 0 0 0 0.05(4) 0 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(15B) 0.66(4) 0 0 0 0.05(3) 0 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(15C) 0.84(5) 0 0 0 0.20(4) 0 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(16A) 0.87(4) 0 0 0 0.13(3) 0 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(16B) 0.82(4) 0 0 0 0.03(3) 0 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(16C) 0.87(4) 0 0 0 0.09(3) 0 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(17A) 0.87(4) 0 0 0 0.13(3) 0 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(17B) 0.91(4) 0 0 0 0.11(3) 0 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(17C) 0.87(5) 0 0 0 0.02(3) 0 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(19A) 0.48(4) 0 0 0 0.07(3) 0 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(19B) 0.60(4) 0 0 0 0.01(3) 0 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(19C) 0.52(5) 0 0 0 0.13(4) 0 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_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_symmetry_multiplicity
O(1) O 0.24884(4) 0.47710(5) -0.06770(4) 0.019 1 2
O(2) O -0.11315(7) 0.12198(7) -0.29265(5) 0.031 1 2
O(3) O -0.32859(7) 0.04467(8) -0.26170(7) 0.041 1 2
O(4) O -0.37502(5) 0.12717(5) 0.14271(6) 0.029 1 2
O(5) O -0.21646(6) 0.30420(6) 0.28143(6) 0.029 1 2
O(6) O 0.76423(6) 0.78854(9) -0.19966(6) 0.035 1 2
O(7) O 0.54772(6) 0.64201(7) -0.25865(5) 0.031 1 2
O(8) O 0.94471(5) 1.06391(5) 0.21397(5) 0.027 1 2
O(9) O 0.84403(5) 0.99410(6) 0.33903(5) 0.027 1 2
O(10) O 0.21321(6) 0.61973(9) 0.33736(7) 0.033 1 2
O(11) O 0.45105(5) 0.70287(8) 0.34586(5) 0.027 1 2
N(3) N 0.17745(4) 0.47355(4) 0.10276(4) 0.017 1 2
N(1) N -0.19994(4) 0.11414(4) -0.22769(5) 0.024 1 2
N(2) N -0.26180(4) 0.22381(4) 0.17832(5) 0.022 1 2
N(4) N 0.39228(4) 0.62467(4) 0.11285(4) 0.017 1 2
N(5) N 0.65071(4) 0.72643(4) -0.18149(4) 0.021 1 2
N(6) N 0.84909(4) 0.98671(4) 0.23876(4) 0.02 1 2
N(7) N 0.19707(4) 0.32455(4) -0.45941(4) 0.018 1 2
C(1) C -0.23230(4) 0.16512(4) -0.02524(5) 0.02 1 2
C(6) C -0.14510(4) 0.19324(4) -0.10105(4) 0.019 1 2
C(5) C -0.00988(4) 0.29283(4) -0.06509(4) 0.018 1 2
C(4) C 0.04428(3) 0.37143(4) 0.05531(4) 0.016 1 2
C(3) C -0.04037(4) 0.34594(4) 0.13492(4) 0.017 1 2
C(2) C -0.17445(4) 0.24523(4) 0.09295(5) 0.018 1 2
C(7) C 0.27085(3) 0.52130(4) 0.03979(4) 0.016 1 2
C(8) C 0.50543(3) 0.69828(4) 0.07877(4) 0.015 1 2
C(13) C 0.51755(4) 0.67370(4) -0.03777(4) 0.016 1 2
C(12) C 0.63927(4) 0.75400(4) -0.05882(4) 0.017 1 2
C(11) C 0.75143(4) 0.85707(4) 0.02800(4) 0.018 1 2
C(10) C 0.73424(4) 0.87883(4) 0.14213(4) 0.016 1 2
C(9) C 0.61517(4) 0.80477(4) 0.16969(4) 0.016 1 2
C(14) C 0.20930(6) 0.18283(5) -0.51984(5) 0.025 1 2
C(15) C 0.04852(8) 0.33077(9) -0.50131(9) 0.039 1 2
C(16) C 0.22221(7) 0.36014(6) -0.32982(5) 0.026 1 2
C(17) C 0.31330(8) 0.42531(6) -0.48308(7) 0.031 1 2
C(18) C 0.33827(5) 0.70104(5) 0.38989(5) 0.023 1 2
C(19) C 0.35710(7) 0.80617(10) 0.51132(7) 0.038 1 2
H(3A) H 0.198024 0.525642 0.190083 0.044 1 2
H(1) H -0.338269 0.088004 -0.057868 0.048 1 2
H(5) H 0.048973 0.308457 -0.130904 0.04 1 2
H(3) H -0.001483 0.406112 0.227802 0.038 1 2
H(13) H 0.435743 0.593667 -0.110711 0.041 1 2
H(11) H 0.845112 0.917828 0.009068 0.047 1 2
H(9) H 0.604395 0.827433 0.25961 0.04 1 2
H(4A) H 0.405369 0.645231 0.199467 0.041 1 2
H(14A) H 0.313875 0.181567 -0.483209 0.053 1 2
H(14B) H 0.197552 0.164597 -0.610112 0.054 1 2
H(14C) H 0.126474 0.11361 -0.501613 0.056 1 2
H(15A) H 0.035825 0.311085 -0.591873 0.073 1 2
H(15B) H 0.045447 0.43273 -0.457823 0.069 1 2
H(15C) H -0.025178 0.262726 -0.474999 0.074 1 2
H(16A) H 0.331452 0.361144 -0.303366 0.054 1 2
H(16B) H 0.145085 0.28454 -0.313462 0.062 1 2
H(16C) H 0.205368 0.458088 -0.293997 0.052 1 2
H(17A) H 0.412989 0.411568 -0.450422 0.06 1 2
H(17B) H 0.303104 0.524578 -0.439295 0.059 1 2
H(17C) H 0.292312 0.400223 -0.574623 0.067 1 2
H(19A) H 0.457648 0.833595 0.570923 0.058 1 2
H(19B) H 0.281702 0.765722 0.555402 0.058 1 2
H(19C) H 0.342134 0.897231 0.503994 0.058 1 2
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(4) N(3) C(7) 125.55(4) 1_555 1_555 1_555 yes
C(4) N(3) H(3A) 115.48(4) 1_555 1_555 1_555 yes
C(7) N(3) H(3A) 118.26(3) 1_555 1_555 1_555 yes
O(2) N(1) O(3) 124.18(7) 1_555 1_555 1_555 yes
O(4) N(2) O(5) 124.16(7) 1_555 1_555 1_555 yes
C(7) N(4) C(8) 126.28(4) 1_555 1_555 1_555 yes
C(7) N(4) H(4A) 117.70(4) 1_555 1_555 1_555 yes
C(8) N(4) H(4A) 115.86(3) 1_555 1_555 1_555 yes
O(6) N(5) O(7) 124.13(7) 1_555 1_555 1_555 yes
O(8) N(6) O(9) 124.09(5) 1_555 1_555 1_555 yes
O(8) N(6) C(10) 117.76(5) 1_555 1_555 1_555 yes
O(9) N(6) C(10) 118.15(4) 1_555 1_555 1_555 yes
C(6) C(1) C(2) 115.07(3) 1_555 1_555 1_555 yes
C(6) C(1) H(1) 121.29(5) 1_555 1_555 1_555 yes
C(2) C(1) H(1) 123.62(5) 1_555 1_555 1_555 yes
C(1) C(6) C(5) 124.15(4) 1_555 1_555 1_555 yes
C(6) C(5) C(4) 118.83(5) 1_555 1_555 1_555 yes
C(6) C(5) H(5) 118.71(4) 1_555 1_555 1_555 yes
C(4) C(5) H(5) 122.46(3) 1_555 1_555 1_555 yes
N(3) C(4) C(5) 124.63(4) 1_555 1_555 1_555 yes
N(3) C(4) C(3) 116.56(4) 1_555 1_555 1_555 yes
C(5) C(4) C(3) 118.81(3) 1_555 1_555 1_555 yes
C(4) C(3) C(2) 119.31(4) 1_555 1_555 1_555 yes
C(4) C(3) H(3) 120.03(3) 1_555 1_555 1_555 yes
C(2) C(3) H(3) 120.64(4) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 123.84(5) 1_555 1_555 1_555 yes
O(1) C(7) N(3) 124.54(4) 1_555 1_555 1_555 yes
O(1) C(7) N(4) 124.29(5) 1_555 1_555 1_555 yes
N(3) C(7) N(4) 111.17(4) 1_555 1_555 1_555 yes
N(4) C(8) C(13) 124.89(3) 1_555 1_555 1_555 yes
N(4) C(8) C(9) 116.19(4) 1_555 1_555 1_555 yes
C(13) C(8) C(9) 118.92(4) 1_555 1_555 1_555 yes
C(8) C(13) C(12) 118.56(3) 1_555 1_555 1_555 yes
C(8) C(13) H(13) 121.75(4) 1_555 1_555 1_555 yes
C(12) C(13) H(13) 119.68(4) 1_555 1_555 1_555 yes
C(13) C(12) C(11) 124.33(4) 1_555 1_555 1_555 yes
C(12) C(11) C(10) 115.18(4) 1_555 1_555 1_555 yes
C(12) C(11) H(11) 122.75(5) 1_555 1_555 1_555 yes
C(10) C(11) H(11) 122.06(3) 1_555 1_555 1_555 yes
N(6) C(10) C(11) 118.15(4) 1_555 1_555 1_555 yes
N(6) C(10) C(9) 118.12(4) 1_555 1_555 1_555 yes
C(11) C(10) C(9) 123.73(3) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 119.25(4) 1_555 1_555 1_555 yes
C(8) C(9) H(9) 119.47(4) 1_555 1_555 1_555 yes
C(10) C(9) H(9) 121.28(3) 1_555 1_555 1_555 yes
H(14A) C(14) H(14B) 111.72(5) 1_555 1_555 1_555 yes
H(14A) C(14) H(14C) 109.79(6) 1_555 1_555 1_555 yes
H(14B) C(14) H(14C) 113.29(4) 1_555 1_555 1_555 yes
H(15A) C(15) H(15B) 107.93(10) 1_555 1_555 1_555 yes
H(15A) C(15) H(15C) 118.00(6) 1_555 1_555 1_555 yes
H(15B) C(15) H(15C) 109.67(10) 1_555 1_555 1_555 yes
H(16A) C(16) H(16B) 112.12(6) 1_555 1_555 1_555 yes
H(16A) C(16) H(16C) 113.02(5) 1_555 1_555 1_555 yes
H(16B) C(16) H(16C) 111.43(6) 1_555 1_555 1_555 yes
H(17A) C(17) H(17B) 113.74(6) 1_555 1_555 1_555 yes
H(17A) C(17) H(17C) 113.46(7) 1_555 1_555 1_555 yes
H(17B) C(17) H(17C) 109.89(8) 1_555 1_555 1_555 yes
O(10) C(18) O(11) 123.80(5) 1_555 1_555 1_555 yes
O(10) C(18) C(19) 119.05(5) 1_555 1_555 1_555 yes
O(11) C(18) C(19) 117.12(5) 1_555 1_555 1_555 yes
C(18) C(19) H(19A) 117.57(7) 1_555 1_555 1_555 yes
C(18) C(19) H(19B) 109.66(6) 1_555 1_555 1_555 yes
C(18) C(19) H(19C) 108.55(8) 1_555 1_555 1_555 yes
H(19A) C(19) H(19B) 101.19(9) 1_555 1_555 1_555 yes
H(19A) C(19) H(19C) 107.82(7) 1_555 1_555 1_555 yes
H(19B) C(19) H(19C) 111.95(7) 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) 1.2300(7) 1_555 1_555 yes
O(2) N(1) 1.2338(9) 1_555 1_555 yes
O(3) N(1) 1.2241(7) 1_555 1_555 yes
O(4) N(2) 1.2297(6) 1_555 1_555 yes
O(5) N(2) 1.2352(7) 1_555 1_555 yes
O(6) N(5) 1.2276(7) 1_555 1_555 yes
O(7) N(5) 1.2229(6) 1_555 1_555 yes
O(8) N(6) 1.2310(7) 1_555 1_555 yes
O(9) N(6) 1.2292(7) 1_555 1_555 yes
O(10) C(18) 1.2556(7) 1_555 1_555 yes
O(11) C(18) 1.2674(7) 1_555 1_555 yes
N(3) C(4) 1.3873(5) 1_555 1_555 yes
N(3) C(7) 1.3794(6) 1_555 1_555 yes
N(3) H(3A) 1.0090(4) 1_555 1_555 yes
N(4) C(7) 1.3748(5) 1_555 1_555 yes
N(4) C(8) 1.3867(6) 1_555 1_555 yes
N(4) H(4A) 1.0090(5) 1_555 1_555 yes
N(6) C(10) 1.4699(5) 1_555 1_555 yes
C(1) C(6) 1.3924(8) 1_555 1_555 yes
C(1) C(2) 1.3930(7) 1_555 1_555 yes
C(1) H(1) 1.0830(4) 1_555 1_555 yes
C(6) C(5) 1.3891(5) 1_555 1_555 yes
C(5) C(4) 1.4083(6) 1_555 1_555 yes
C(5) H(5) 1.0830(5) 1_555 1_555 yes
C(4) C(3) 1.4077(7) 1_555 1_555 yes
C(3) C(2) 1.3850(5) 1_555 1_555 yes
C(3) H(3) 1.0830(4) 1_555 1_555 yes
C(8) C(13) 1.4054(6) 1_555 1_555 yes
C(8) C(9) 1.4097(5) 1_555 1_555 yes
C(13) C(12) 1.3919(6) 1_555 1_555 yes
C(13) H(13) 1.0830(3) 1_555 1_555 yes
C(12) C(11) 1.3857(5) 1_555 1_555 yes
C(11) C(10) 1.3933(7) 1_555 1_555 yes
C(11) H(11) 1.0830(4) 1_555 1_555 yes
C(10) C(9) 1.3832(6) 1_555 1_555 yes
C(9) H(9) 1.0830(5) 1_555 1_555 yes
C(14) H(14A) 1.0590(5) 1_555 1_555 yes
C(14) H(14B) 1.0590(7) 1_555 1_555 yes
C(14) H(14C) 1.0590(7) 1_555 1_555 yes
C(15) H(15A) 1.0590(12) 1_555 1_555 yes
C(15) H(15B) 1.0590(8) 1_555 1_555 yes
C(15) H(15C) 1.0590(13) 1_555 1_555 yes
C(16) H(16A) 1.0590(6) 1_555 1_555 yes
C(16) H(16B) 1.0590(7) 1_555 1_555 yes
C(16) H(16C) 1.0590(6) 1_555 1_555 yes
C(17) H(17A) 1.0590(9) 1_555 1_555 yes
C(17) H(17B) 1.0590(7) 1_555 1_555 yes
C(17) H(17C) 1.0590(8) 1_555 1_555 yes
C(18) C(19) 1.5095(7) 1_555 1_555 yes
C(19) H(19A) 1.0590(8) 1_555 1_555 yes
C(19) H(19B) 1.0590(9) 1_555 1_555 yes
C(19) H(19C) 1.0590(13) 1_555 1_555 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139197258
