#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:21:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180423 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209249.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_7209249
loop_
_publ_author_name
'Chęcińska, Lilianna'
'Morgenroth, Wolfgang'
'Paulmann, Carsten'
'Jayatilaka, Dylan'
'Dittrich, Birger'
_publ_section_title
;
 A comparison of electron density from Hirshfeld-atom refinement, X-ray
 wavefunction refinement and multipole refinement on three urea
 derivatives
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2084
_journal_paper_doi               10.1039/c2ce26964c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C13 H12 N2 O'
_chemical_formula_sum            'C13 H12 N2 O'
_chemical_formula_weight         212.25
_chemical_name_common            N,N'-diphenylurea
_chemical_name_systematic
;
N,N'-diphenylurea
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.090(2)
_cell_length_b                   10.372(2)
_cell_length_c                   11.770(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1109.7(4)
_computing_cell_refinement       'XDS (Kabsch, 1993; 2010)'
_computing_data_collection       'MarCCD (Paulmann & Morgenroth, 2006)'
_computing_data_reduction        'XDS (Kabsch, 1993; 2010)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'MarCCD detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.60000
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            96205
_diffrn_reflns_theta_full        48.60
_diffrn_reflns_theta_max         48.60
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.348
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         9205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.02
_refine_ls_R_Fsqd_factor         0.054
_refine_ls_shift/su_max          0
_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         0.044
_reflns_number_gt                8892
_reflns_number_total             9267
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce26964c.txt
_cod_data_source_block           dphurea
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7209249
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,1/2+Z
3 1/2+X,1/2-Y,+Z
4 1/2-X,1/2+Y,1/2+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(1) Z O(1) N(1) Y
N(1) C(1) X N(1) C(11) Y
N(2) C(1) X N(2) C(21) Y
C(1) O(1) Z C(1) N(2) Y
C(11) C(12) X C(11) C(16) Y
C(12) C(13) X C(12) C(11) Y
C(13) C(14) X C(13) C(12) Y
C(14) C(15) X C(14) C(13) Y
C(15) C(14) -X C(15) C(16) Y
C(16) C(15) -X C(16) C(11) Y
C(21) C(22) X C(21) C(26) Y
C(22) C(23) X C(22) C(21) Y
C(23) C(24) X C(23) C(22) Y
C(24) C(25) X C(24) C(23) Y
C(25) C(24) -X C(25) C(26) Y
C(26) C(25) -X C(26) C(21) Y
H(1) N(1) Z H(1) C(1) Y
H(2) N(2) Z H(2) C(1) Y
H(12) C(12) Z H(12) C(13) Y
H(13) C(13) Z H(13) C(14) Y
H(14) C(14) Z H(14) C(15) Y
H(15) C(15) -Z H(15) C(14) Y
H(16) C(16) -Z H(16) C(15) Y
H(22) C(22) Z H(22) C(23) Y
H(23) C(23) Z H(23) C(24) Y
H(24) C(24) Z H(24) C(25) Y
H(25) C(25) -Z H(25) C(24) Y
H(26) C(26) -Z H(26) C(25) 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
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
O(1) 6.30(3) 0 0.028(8) -0.001(9) -0.052(7) -0.039(7) 0.003(6) 0.018(6)
-0.083(7) 0.023(7) 0.035(7) -0.008(6) -0.009(7) -0.001(7) 0.006(6) 0.033(8)
0.035(7) 0.014(8) 0.001(7) -0.019(8) -0.030(8) -0.006(8) -0.009(8) 0.009(7)
0.001(8) 0.017(7) 0.998(2) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
N(1) 5.23(4) 0 0.017(9) -0.019(8) 0 0.010(8) 0 0 0.007(7) 0.016(7) 0 0.041(8)
0.003(8) 0 0 0.166(8) 0.021(8) 0.008(10) 0 0 -0.012(9) 0.010(9) 0 0 0.015(9)
0.009(9) 1.002(3) 1 1 1 1 1 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
N(2) 5.17(4) 0 -0.020(9) 0.018(9) 0 0.008(7) 0 0 -0.031(7) -0.016(7) 0 0.006(7)
0.002(7) 0 0 0.144(8) 0.001(8) 0.058(10) 0 0 -0.024(9) -0.006(9) 0 0 0.007(9)
-0.008(9) 1.008(3) 1 1 1 1 1 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
C(1) 3.72(4) 0 0 0 0.040(11) 0.137(9) 0 0 -0.145(9) 0 0.257(12) 0 0 0.140(11) 0
0 0 -0.072(15) 0 0 -0.070(14) 0 0 0 -0.043(12) 0 1.040(5) 1 1 1 1 1 2 3.1762 2
3.1762 2 3.1762 3 3.1762 4 3.1762
C(11) 3.91(4) 0 0.043(10) 0.053(12) 0 -0.159(9) 0 0 0.037(9) -0.059(9) 0
0.062(9) 0.020(10) 0 0 0.173(12) 0.005(9) 0.037(14) 0 0 -0.024(11) -0.025(13) 0
0 0.016(12) 0.014(14) 1.033(3) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(12) 3.98(3) 0 0.000(11) 0.053(9) 0 -0.155(7) 0 0 0.011(8) -0.004(8) 0
0.006(8) 0.028(7) 0 0 0.178(9) 0.001(8) -0.010(10) 0 0 0.007(10) -0.001(9) 0 0
-0.017(10) -0.014(10) 1.031(3) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(13) 3.93(3) 0 0.043(12) 0.067(11) 0 -0.149(9) 0 0 -0.005(9) -0.031(9) 0
0.024(9) 0.029(8) 0 0 0.224(11) -0.005(9) 0.023(12) 0 0 -0.005(11) 0.027(11) 0
0 -0.038(12) -0.014(11) 1.032(3) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762
4 3.1762
C(14) 4.06(5) 0 0.081(13) 0.052(15) 0 -0.174(13) 0 0 0.019(11) -0.050(12) 0
0.021(11) -0.004(11) 0 0 0.250(16) -0.017(10) -0.057(17) 0 0 -0.001(14)
-0.018(15) 0 0 0.013(14) 0.054(16) 1.019(4) 1 1 1 1 1 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C(15) 3.9329 0 0.0434 0.0668 0 -0.1485 0 0 -0.0054 -0.031 0 0.0236 0.0285 0 0
0.2236 -0.005 0.0232 0 0 -0.0051 0.0268 0 0 -0.0381 -0.0136 1.032(3) 1 1 1 1 1
2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(16) 3.9809 0 0.0003 0.0533 0 -0.1545 0 0 0.0105 -0.0037 0 0.0062 0.028 0 0
0.1783 0.0006 -0.0099 0 0 0.0066 -0.0013 0 0 -0.0169 -0.0141 1.031(3) 1 1 1 1 1
2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(21) 3.93(4) 0 0.056(9) 0.098(13) 0 -0.165(9) 0 0 0.020(8) -0.052(10) 0
0.048(10) 0.004(11) 0 0 0.197(11) 0.021(10) -0.006(14) 0 0 -0.012(11) 0.006(13)
0 0 -0.030(12) -0.011(15) 1.033(3) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(22) 3.95(3) 0 0.033(11) 0.051(8) 0 -0.140(7) 0 0 0.011(8) -0.003(7) 0
-0.003(9) 0.032(7) 0 0 0.188(9) 0.029(8) -0.022(10) 0 0 0.023(10) -0.018(10) 0
0 0.010(11) -0.024(10) 1.031(3) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(23) 3.90(3) 0 -0.021(11) 0.063(10) 0 -0.156(8) 0 0 0.002(9) 0.000(8) 0
0.010(9) 0.023(9) 0 0 0.208(9) 0.001(9) -0.006(11) 0 0 -0.014(10) -0.010(11) 0
0 -0.028(11) -0.029(10) 1.032(3) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762
4 3.1762
C(24) 4.18(5) 0 -0.015(10) 0.079(14) 0 -0.173(11) 0 0 0.019(10) -0.013(11) 0
0.002(10) 0.022(11) 0 0 0.275(14) 0.002(11) 0.003(15) 0 0 -0.012(12) -0.006(15)
0 0 -0.043(13) -0.038(15) 1.019(4) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(25) 3.8964 0 -0.021 0.0632 0 -0.1556 0 0 0.0022 0.0001 0 0.0095 0.023 0 0
0.2079 0.0012 -0.0055 0 0 -0.0138 -0.0101 0 0 -0.0277 -0.0287 1.032(3) 1 1 1 1
1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(26) 3.9509 0 0.0327 0.0514 0 -0.1401 0 0 0.0107 -0.003 0 -0.0034 0.0317 0 0
0.1879 0.0291 -0.0224 0 0 0.0225 -0.0175 0 0 0.0095 -0.0239 1.031(3) 1 1 1 1 1
2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
H(1) 0.782(15) 0 0 0 0.119(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13
1.29 1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 2
H(2) 0.786(16) 0 0 0 0.124(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13
1.29 1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 2
H(12) 1.070(10) 0 0 0 0.139(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13
1.29 1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 2
H(13) 1.0698 0 0 0 0.1385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13 1.29
1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 2
H(14) 1.0698 0 0 0 0.1385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13 1.29
1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 2
H(15) 1.0698 0 0 0 0.1385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13 1.29
1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 2
H(16) 1.0698 0 0 0 0.1385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13 1.29
1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 2
H(22) 1.013(9) 0 0 0 0.135(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13
1.29 1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 2
H(23) 1.0128 0 0 0 0.1352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13 1.29
1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 2
H(24) 1.0128 0 0 0 0.1352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13 1.29
1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 2
H(25) 1.0128 0 0 0 0.1352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13 1.29
1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 2
H(26) 1.0128 0 0 0 0.1352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13 1.29
1.29 1.29 1.29 1.29 0 2 1 2 2 2 3 2 4 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) 0.376211(19) 0.27769(3) 0.404488 1 4 0.017
N(1) 0.59175(2) 0.216972(19) 0.49097(3) 1 4 0.014
N(2) 0.595365(19) 0.299545(18) 0.31010(3) 1 4 0.014
C(1) 0.512074(18) 0.266165(17) 0.40284(3) 1 4 0.012
C(11) 0.53217(2) 0.175888(19) 0.59602(3) 1 4 0.013
C(12) 0.42408(2) 0.24711(2) 0.65334(3) 1 4 0.016
C(13) 0.37241(3) 0.20473(3) 0.75870(3) 1 4 0.021
C(14) 0.43015(4) 0.09371(4) 0.80910(4) 1 4 0.026
C(15) 0.54009(4) 0.02392(3) 0.75247(4) 1 4 0.026
C(16) 0.58956(3) 0.06392(2) 0.64565(3) 1 4 0.020
C(21) 0.53692(2) 0.345423(18) 0.20613(3) 1 4 0.013
C(22) 0.41586(2) 0.42925(2) 0.20152(3) 1 4 0.016
C(23) 0.36300(3) 0.47128(2) 0.09608(3) 1 4 0.019
C(24) 0.43090(3) 0.43243(3) -0.00467(3) 1 4 0.021
C(25) 0.55399(4) 0.35192(3) 0.00052(3) 1 4 0.023
C(26) 0.60698(3) 0.30807(2) 0.10516(3) 1 4 0.019
H(1) 0.69931 0.201264 0.475345 1 4 0.032
H(2) 0.699831 0.267222 0.309597 1 4 0.032
H(12) 0.386003 0.338322 0.619759 1 4 0.033
H(13) 0.289269 0.257814 0.804991 1 4 0.044
H(14) 0.399247 0.064626 0.893986 1 4 0.044
H(15) 0.585175 -0.062279 0.790832 1 4 0.044
H(16) 0.674577 0.011134 0.601643 1 4 0.039
H(22) 0.363532 0.46393 0.278282 1 4 0.031
H(23) 0.271263 0.537872 0.09211 1 4 0.040
H(24) 0.392899 0.458339 -0.088597 1 4 0.039
H(25) 0.609183 0.328687 -0.078314 1 4 0.043
H(26) 0.70047 0.244644 0.114692 1 4 0.039
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(1) N(1) C(11) 125.008(17) 1_555 1_555 1_555 yes
C(1) N(1) H(1) 115.89 1_555 1_555 1_555 yes
C(11) N(1) H(1) 118.80 1_555 1_555 1_555 yes
C(1) N(2) C(21) 124.391(16) 1_555 1_555 1_555 yes
C(1) N(2) H(2) 116.15 1_555 1_555 1_555 yes
C(21) N(2) H(2) 117.42 1_555 1_555 1_555 yes
O(1) C(1) N(1) 123.54(2) 1_555 1_555 1_555 yes
O(1) C(1) N(2) 122.48(2) 1_555 1_555 1_555 yes
N(1) C(1) N(2) 113.964(16) 1_555 1_555 1_555 yes
N(1) C(11) C(12) 121.990(19) 1_555 1_555 1_555 yes
N(1) C(11) C(16) 118.12(2) 1_555 1_555 1_555 yes
C(12) C(11) C(16) 119.81(2) 1_555 1_555 1_555 yes
C(11) C(12) C(13) 119.80(2) 1_555 1_555 1_555 yes
C(11) C(12) H(12) 120.59 1_555 1_555 1_555 yes
C(13) C(12) H(12) 119.45 1_555 1_555 1_555 yes
C(12) C(13) C(14) 120.64(3) 1_555 1_555 1_555 yes
C(12) C(13) H(13) 121.44 1_555 1_555 1_555 yes
C(14) C(13) H(13) 117.89 1_555 1_555 1_555 yes
C(13) C(14) C(15) 119.42(3) 1_555 1_555 1_555 yes
C(13) C(14) H(14) 121.65 1_555 1_555 1_555 yes
C(15) C(14) H(14) 118.72 1_555 1_555 1_555 yes
C(14) C(15) C(16) 120.22(3) 1_555 1_555 1_555 yes
C(14) C(15) H(15) 119.87 1_555 1_555 1_555 yes
C(16) C(15) H(15) 119.90 1_555 1_555 1_555 yes
C(11) C(16) C(15) 120.08(3) 1_555 1_555 1_555 yes
C(11) C(16) H(16) 119.15 1_555 1_555 1_555 yes
C(15) C(16) H(16) 120.74 1_555 1_555 1_555 yes
N(2) C(21) C(22) 122.385(19) 1_555 1_555 1_555 yes
N(2) C(21) C(26) 117.956(18) 1_555 1_555 1_555 yes
C(22) C(21) C(26) 119.63(2) 1_555 1_555 1_555 yes
C(21) C(22) C(23) 119.74(2) 1_555 1_555 1_555 yes
C(21) C(22) H(22) 121.20 1_555 1_555 1_555 yes
C(23) C(22) H(22) 119.04 1_555 1_555 1_555 yes
C(22) C(23) C(24) 120.74(2) 1_555 1_555 1_555 yes
C(22) C(23) H(23) 120.04 1_555 1_555 1_555 yes
C(24) C(23) H(23) 119.18 1_555 1_555 1_555 yes
C(23) C(24) C(25) 119.30(3) 1_555 1_555 1_555 yes
C(23) C(24) H(24) 124.29 1_555 1_555 1_555 yes
C(25) C(24) H(24) 116.39 1_555 1_555 1_555 yes
C(24) C(25) C(26) 120.57(2) 1_555 1_555 1_555 yes
C(24) C(25) H(25) 117.83 1_555 1_555 1_555 yes
C(26) C(25) H(25) 121.54 1_555 1_555 1_555 yes
C(21) C(26) C(25) 119.99(2) 1_555 1_555 1_555 yes
C(21) C(26) H(26) 115.93 1_555 1_555 1_555 yes
C(25) C(26) H(26) 124.08 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(1) 1.2409(2) 1_555 1_555 yes
N(1) C(1) 1.3641(3) 1_555 1_555 yes
N(1) C(11) 1.4155(3) 1_555 1_555 yes
N(1) H(1) 1.00816 1_555 1_555 yes
N(2) C(1) 1.3728(3) 1_555 1_555 yes
N(2) C(21) 1.4164(3) 1_555 1_555 yes
N(2) H(2) 1.00706 1_555 1_555 yes
C(11) C(12) 1.4022(3) 1_555 1_555 yes
C(11) C(16) 1.4007(3) 1_555 1_555 yes
C(12) C(13) 1.3970(3) 1_555 1_555 yes
C(12) H(12) 1.0822 1_555 1_555 yes
C(13) C(14) 1.3976(5) 1_555 1_555 yes
C(13) H(13) 1.0822 1_555 1_555 yes
C(14) C(15) 1.4025(6) 1_555 1_555 yes
C(14) H(14) 1.0808 1_555 1_555 yes
C(15) C(16) 1.3983(4) 1_555 1_555 yes
C(15) H(15) 1.0822 1_555 1_555 yes
C(16) H(16) 1.0795 1_555 1_555 yes
C(21) C(22) 1.4035(3) 1_555 1_555 yes
C(21) C(26) 1.4029(3) 1_555 1_555 yes
C(22) C(23) 1.4004(4) 1_555 1_555 yes
C(22) H(22) 1.0826 1_555 1_555 yes
C(23) C(24) 1.3962(4) 1_555 1_555 yes
C(23) H(23) 1.0838 1_555 1_555 yes
C(24) C(25) 1.3975(4) 1_555 1_555 yes
C(24) H(24) 1.0805 1_555 1_555 yes
C(25) C(26) 1.3985(4) 1_555 1_555 yes
C(25) H(25) 1.0820 1_555 1_555 yes
C(26) H(26) 1.0805 1_555 1_555 yes
