#------------------------------------------------------------------------------
#$Date: 2016-03-26 11:46:26 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180215 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/01/7110161.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_7110161
loop_
_publ_author_name
'Sajesh P. Thomas'
'Mysore S. Pavan'
'T. N. Guru Row'
_publ_section_title
;
 Experimental evidence for 'carbon bonding' in the solid state from charge
 density analysis
;
_journal_name_full               Chem.Commun.
_journal_page_first              49
_journal_paper_doi               10.1039/c3cc47226d
_journal_volume                  50
_journal_year                    2013
_chemical_formula_moiety         'C7 H5 O3, C2 H8 N'
_chemical_formula_sum            'C9 H13 N O3'
_chemical_formula_weight         183.20
_chemical_name_common            'Dimethylamine 4-hydroxybenzoate'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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             '20-Sep-09 T00:56:33-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2013-09-20 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.2123(2)
_cell_length_b                   9.9415(2)
_cell_length_c                   19.0947(4)
_cell_measurement_reflns_used    19533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.0890
_cell_measurement_theta_min      3.5390
_cell_volume                     1938.60(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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-2012 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.0419
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega -100.00  -23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.2757  -57.0000   30.0000 77

  2 omega   14.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.2757   57.0000 -180.0000 35

  3 omega   16.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.2757  -57.0000 -120.0000 27

  4 omega   61.00  135.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   61.0000   30.0000 74

  5 omega   37.00   63.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -30.0000   83.0000 26

  6 omega   42.00  103.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -77.0000 -120.0000 61

  7 omega   67.00  142.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000  -30.0000 75

  8 omega   10.00   36.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -45.0000 -180.0000 26

  9 omega -106.00   -7.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.2757  -37.0000 -120.0000 99

 10 omega -102.00  -12.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.2757  -57.0000  150.0000 90

 11 omega    5.00   95.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -61.0000   30.0000 90

 12 omega   51.00  141.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   61.0000   90.0000 90

 13 omega   44.00  146.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   30.0000  -60.0000 102

 14 omega   50.00  144.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   45.0000 -180.0000 94

 15 omega  -63.00   37.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.2757   77.0000 -150.0000 100

 16 omega    3.00  103.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       33.2757   77.0000    0.0000 100

 17 omega  -94.00    6.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   77.0000 -120.0000 100

 18 omega    2.00   77.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -45.0000  -60.0000 75

 19 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000  -30.0000 100

 20 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000 -150.0000 100

 21 omega -103.00   -3.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.2757  -77.0000   90.0000 100

 22 omega  -55.00   36.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.2757   57.0000   30.0000 91

 23 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000   30.0000 100

 24 omega   43.00  118.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000  -90.0000 75

;
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0262278000
_diffrn_orient_matrix_UB_12      0.0277681000
_diffrn_orient_matrix_UB_13      -0.0312230000
_diffrn_orient_matrix_UB_21      -0.0077544000
_diffrn_orient_matrix_UB_22      0.0656449000
_diffrn_orient_matrix_UB_23      0.0139539000
_diffrn_orient_matrix_UB_31      0.0638383000
_diffrn_orient_matrix_UB_32      -0.0033894000
_diffrn_orient_matrix_UB_33      0.0144957000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            154677
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         45.29
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.346
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.4025
_exptl_crystal_size_mid          0.2010
_exptl_crystal_size_min          0.1003
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0.0003
_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         0.055
_reflns_number_gt                5535
_reflns_number_total             8120
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            c3cc47226d.txt
_cod_data_source_block           face
_cod_database_code               7110161
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
5 -X,-Y,-Z
6 1/2+X,+Y,1/2-Z
7 1/2-X,1/2+Y,+Z
8 +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) H(1N) Y
O(2) C(1) Z O(2) O(1) Y
O(3) H(3O) Z O(3) C(5) Y
N(1) H(1N) Z N(1) H(2N) Y
C(1) O(1) Z C(1) O(2) Y
C(2) C(3) Z C(2) C(7) Y
C(3) H(3) Z C(3) C(4) Y
C(4) H(4) Z C(4) C(3) Y
C(5) O(3) Z C(5) C(4) Y
C(6) H(6) Z C(6) C(7) Y
C(7) H(7) Z C(7) C(6) Y
C(8) H(8C) Z C(8) H(8B) Y
C(9) H(9B) Z C(9) H(9A) Y
H(1N) N(1) Z H(1N) H(2N) Y
H(2N) N(1) Z H(2N) H(1N) Y
H(3) C(3) Z H(3) C(4) Y
H(3O) O(3) Z H(3O) C(5) Y
H(4) C(4) Z H(4) C(5) Y
H(6) C(6) Z H(6) C(7) Y
H(7) C(7) Z H(7) C(6) Y
H(8A) C(8) Z H(8A) H(8B) Y
H(8B) C(8) Z H(8B) H(8C) Y
H(8C) C(8) Z H(8C) H(8B) 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
_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) 6.25(6) 0 0 0 -0.12(3) -0.039(17) 0 0 -0.009(11) 0 0.064(17) 0 0 0.015(14)
0 0 0 0 0 0 0 0 0 0 0 0 0.981(3) 0.65(4) 0.654206 0.654206 0.654206 0.654206 2
4.466 2 4.466 2 4.466 3 4.466 4 4.466
O(2) 6.26(6) 0 0 0 -0.16(3) -0.042(18) 0 0 -0.099(14) 0 0.049(17) 0 0 0.026(16)
0 0 0 0 0 0 0 0 0 0 0 0 0.981(3) 0.65(4) 0.654206 0.654206 0.654206 0.654206 2
4.466 2 4.466 2 4.466 3 4.466 4 4.466
O(3) 6.27(5) 0 0 -0.050(11) -0.016(10) 0.020(10) 0 0.022(8) 0.056(9) 0
0.070(13) 0 -0.027(10) 0.045(11) 0 0 -0.009(10) 0 0 0 0 0 0 0 0 0 0.981(3)
0.88(6) 0.881707 0.881707 0.881707 0.881707 2 4.466 2 4.466 2 4.466 3 4.466 4
4.466
N(1) 5.04(8) 0 0 0.047(15) 0.083(17) 0.056(15) 0 -0.016(10) -0.035(12) 0
0.26(2) 0 -0.004(13) -0.014(14) 0 0 -0.202(19) 0 0 0 0 0 0 0 0 0 0.987(5)
0.79(3) 0.790241 0.790241 0.790241 0.790241 2 3.83936 2 3.83936 2 3.83936 3
3.83936 4 3.83936
C(1) 4.44(15) 0 0 0.045(18) 0.025(16) 0.19(2) 0 -0.061(14) -0.24(2) 0 0.36(4) 0
0.016(14) 0.27(3) 0 0 0.005(14) 0 0 0 0 0 0 0 0 0 0.960(11) 0.91(3) 0.911443
0.911443 0.911443 0.911443 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(2) 4.11(12) 0 0 0.059(17) 0.017(13) 0.094(16) 0 -0.054(14) -0.105(16) 0
0.20(3) 0 -0.011(16) 0.17(3) 0 0 -0.023(14) 0 0 0 0 0 0 0 0 0 0.991(9) 0.94(5)
0.94136 0.94136 0.94136 0.94136 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(3) 4.04(10) 0 0 -0.024(15) -0.011(15) 0.084(13) 0 0.006(11) -0.144(15) 0
0.21(3) 0 -0.003(14) 0.130(19) 0 0 0.011(13) 0 0 0 0 0 0 0 0 0 0.992(8) 0.98(4)
0.975822 0.975822 0.975822 0.975822 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(4) 4.16(9) 0 0 0.04(2) -0.03(2) 0.069(15) 0 -0.023(15) -0.154(18) 0 0.29(3) 0
0.026(17) 0.23(2) 0 0 0.019(16) 0 0 0 0 0 0 0 0 0 0.990(7) 0.87(3) 0.870809
0.870809 0.870809 0.870809 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(5) 4.11(11) 0 0 -0.023(15) -0.092(19) 0.049(14) 0 -0.014(12) -0.25(2) 0
0.30(4) 0 -0.044(18) 0.17(3) 0 0 -0.004(15) 0 0 0 0 0 0 0 0 0 0.976(10) 0.92(4)
0.920344 0.920344 0.920344 0.920344 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(6) 4.11(9) 0 0 0.06(2) -0.02(2) 0.087(16) 0 -0.052(15) -0.142(17) 0 0.27(3) 0
-0.006(17) 0.20(2) 0 0 -0.020(16) 0 0 0 0 0 0 0 0 0 0.990(7) 0.87(3) 0.870809
0.870809 0.870809 0.870809 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(7) 4.00(10) 0 0 -0.035(16) -0.002(15) 0.075(13) 0 0.032(12) -0.137(16) 0
0.23(3) 0 -0.020(14) 0.16(2) 0 0 0.011(13) 0 0 0 0 0 0 0 0 0 0.992(8) 0.98(4)
0.975822 0.975822 0.975822 0.975822 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(8) 4.38(8) 0 -0.11(2) -0.01(2) 0.14(2) 0.08(2) 0.098(15) 0.000(15) 0.020(16)
0.083(16) 0.25(3) 0.010(17) 0.038(16) -0.054(19) 0.072(18) 0.001(16) -0.26(2) 0
0 0 0 0 0 0 0 0 0.961(7) 0.83(2) 0.828382 0.828382 0.828382 0.828382 2 3.1762 2
3.1762 2 3.1762 3 3.1762 4 3.1762
C(9) 4.56(8) 0 0.130(19) 0.02(2) 0.00(2) 0.046(19) -0.063(14) 0.014(14)
-0.012(16) -0.100(15) 0.29(3) -0.008(18) 0.058(17) 0.002(18) -0.036(18)
-0.028(16) -0.31(2) 0 0 0 0 0 0 0 0 0 0.961(7) 0.83(2) 0.828382 0.828382
0.828382 0.828382 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
H(1N) 0.66(2) 0 0 0 0.124(18) 0.07(2) 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 0 2 1 2 2 2 3 2 4 2
H(2N) 0.72(2) 0 0 0 0.150(18) 0.12(2) 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 0 2 1 2 2 2 3 2 4 2
H(3) 0.89(3) 0 0 0 0.150(17) 0.03(2) 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 0 2 1 2 2 2 3 2 4 2
H(3O) 0.697(19) 0 0 0 0.140(17) 0.07(2) 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 0 2 1 2 2 2 3 2 4 2
H(4) 0.87(3) 0 0 0 0.147(19) 0.02(2) 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 0 2 1 2 2 2 3 2 4 2
H(6) 0.85(3) 0 0 0 0.162(18) 0.03(2) 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 0 2 1 2 2 2 3 2 4 2
H(7) 0.90(3) 0 0 0 0.145(18) 0.02(2) 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 0 2 1 2 2 2 3 2 4 2
H(8A) 0.70(3) 0 0 0 0.101(17) -0.04(2) 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 0 2 1 2 2 2 3 2 4 2
H(8B) 0.94(3) 0 0 0 0.21(2) 0.06(2) 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 0 2 1 2 2 2 3 2 4 2
H(8C) 0.78(3) 0 0 0 0.13(2) 0.04(2) 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 0 2 1 2 2 2 3 2 4 2
H(9A) 0.83(3) 0 0 0 0.14(2) 0.02(2) 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 0 2 1 2 2 2 3 2 4 2
H(9B) 0.80(3) 0 0 0 0.10(2) 0.02(2) 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 0 2 1 2 2 2 3 2 4 2
H(9C) 0.59(2) 0 0 0 0.066(17) -0.013(19) 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 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_U_iso_or_equiv
_atom_site_occupancy
_atom_site_symmetry_multiplicity
O(1) 0.399804 0.287503 0.068093 0.018 1 8
O(2) 0.581111 0.167796 0.082991 0.019 1 8
O(3) 0.2941 0.050931 0.372391 0.02 1 8
N(1) 0.138269 0.236543 0.046118 0.016 1 8
C(1) 0.471538 0.212799 0.104557 0.014 1 8
C(2) 0.427258 0.172864 0.17645 0.013 1 8
C(3) 0.483227 0.063279 0.211591 0.014 1 8
C(4) 0.437551 0.023442 0.276877 0.016 1 8
C(5) 0.336125 0.094694 0.309329 0.015 1 8
C(6) 0.283134 0.208316 0.276258 0.016 1 8
C(7) 0.327675 0.245048 0.210178 0.015 1 8
C(8) 0.127787 0.08892 0.054885 0.023 1 8
C(9) 0.045241 0.310743 0.091174 0.023 1 8
H(1N) 0.233565 0.26603 0.056627 0.029 1 8
H(2N) 0.117804 0.264639 -0.004969 0.031 1 8
H(3) 0.563182 0.007783 0.188066 0.031 1 8
H(3O) 0.211201 0.097971 0.383943 0.034 1 8
H(4) 0.480746 -0.061447 0.303892 0.031 1 8
H(6) 0.210624 0.269178 0.302883 0.033 1 8
H(7) 0.284011 0.331817 0.185065 0.03 1 8
H(8A) 0.02631 0.060979 0.049962 0.043 1 8
H(8B) 0.164178 0.062261 0.105972 0.038 1 8
H(8C) 0.186364 0.041319 0.015065 0.041 1 8
H(9A) 0.063414 0.2858 0.145194 0.038 1 8
H(9B) 0.059545 0.416531 0.081726 0.04 1 8
H(9C) -0.054012 0.2861 0.07707 0.042 1 8
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
14 1 3 0.1374 14.2796 0.9137 2.9862 0.3067 -0.0091 0.9518
1 5 -25 0.0946 1.4919 5.0942 -24.9214 0.9587 -0.0249 -0.2833
-1 -5 25 0.0876 -1.1253 -5.0723 25.0056 -0.9511 0.0247 0.3078
-1 -14 1 0.0371 -1.0010 -13.9770 0.5196 -0.4306 -0.9025 -0.0090
-13 -1 -10 0.2085 -13.2424 -1.0322 -10.3969 -0.0514 -0.1102 -0.9926
0 14 -2 0.0510 -0.2775 13.9889 -1.5338 0.4291 0.8990 -0.0874
1 -8 -22 0.0704 1.0000 -8.0001 -21.9997 0.4910 -0.8399 -0.2280
0 13 11 0.0529 0.0000 13.0001 10.9998 0.0175 1.0069 0.1154
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(5) O(3) H(3O) 108.51989810666 1_555 1_555 1_555 yes
H(1N) N(1) H(2N) 107.19320811304 1_555 1_555 1_555 yes
O(1) C(1) O(2) 122.80164682913 1_555 1_555 1_555 yes
O(1) C(1) C(2) 119.2798449772 1_555 1_555 1_555 yes
O(2) C(1) C(2) 117.9161922241 1_555 1_555 1_555 yes
C(1) C(2) C(3) 121.42670746349 1_555 1_555 1_555 yes
C(1) C(2) C(7) 120.27756960457 1_555 1_555 1_555 yes
C(3) C(2) C(7) 118.2955569568 1_555 1_555 1_555 yes
C(2) C(3) C(4) 120.96682785527 1_555 1_555 1_555 yes
C(2) C(3) H(3) 120.32774335188 1_555 1_555 1_555 yes
C(4) C(3) H(3) 118.70528874607 1_555 1_555 1_555 yes
C(3) C(4) C(5) 120.11423522784 1_555 1_555 1_555 yes
C(3) C(4) H(4) 120.86346304562 1_555 1_555 1_555 yes
C(5) C(4) H(4) 119.01075160644 1_555 1_555 1_555 yes
O(3) C(5) C(4) 117.83866175269 1_555 1_555 1_555 yes
O(3) C(5) C(6) 122.5671828044 1_555 1_555 1_555 yes
C(4) C(5) C(6) 119.59040428389 1_555 1_555 1_555 yes
C(5) C(6) C(7) 119.59998721168 1_555 1_555 1_555 yes
C(5) C(6) H(6) 120.15603640465 1_555 1_555 1_555 yes
C(7) C(6) H(6) 120.20348013829 1_555 1_555 1_555 yes
C(2) C(7) C(6) 121.33717120097 1_555 1_555 1_555 yes
C(2) C(7) H(7) 120.20994949967 1_555 1_555 1_555 yes
C(6) C(7) H(7) 118.45169115646 1_555 1_555 1_555 yes
H(8A) C(8) H(8B) 110.34143627988 1_555 1_555 1_555 yes
H(8A) C(8) H(8C) 111.06990278904 1_555 1_555 1_555 yes
H(8B) C(8) H(8C) 109.85610970045 1_555 1_555 1_555 yes
H(9A) C(9) H(9B) 111.21642269225 1_555 1_555 1_555 yes
H(9A) C(9) H(9C) 110.44416533526 1_555 1_555 1_555 yes
H(9B) C(9) H(9C) 107.9319213253 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) 1.2541959277869 1_555 1_555 yes
O(2) C(1) 1.2735326681606 1_555 1_555 yes
O(3) C(5) 1.3503527654911 1_555 1_555 yes
O(3) H(3O) 0.99200078137696 1_555 1_555 yes
N(1) H(1N) 1.0360027014798 1_555 1_555 yes
N(1) H(2N) 1.0359918794184 1_555 1_555 yes
C(1) C(2) 1.4988724476869 1_555 1_555 yes
C(2) C(3) 1.401365125308 1_555 1_555 yes
C(2) C(7) 1.4014193616198 1_555 1_555 yes
C(3) C(4) 1.3886985061117 1_555 1_555 yes
C(3) H(3) 1.0829976275283 1_555 1_555 yes
C(4) C(5) 1.3995035028247 1_555 1_555 yes
C(4) H(4) 1.0830004245877 1_555 1_555 yes
C(5) C(6) 1.4026970009665 1_555 1_555 yes
C(6) C(7) 1.3900853989414 1_555 1_555 yes
C(6) H(6) 1.0830031534056 1_555 1_555 yes
C(7) H(7) 1.0829975688118 1_555 1_555 yes
C(8) H(8A) 1.0770056045527 1_555 1_555 yes
C(8) H(8B) 1.077003657386 1_555 1_555 yes
C(8) H(8C) 1.076998881291 1_555 1_555 yes
C(9) H(9A) 1.0769939647229 1_555 1_555 yes
C(9) H(9B) 1.0770050546122 1_555 1_555 yes
C(9) H(9C) 1.0770028419748 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(3O) O(3) C(5) C(4) -168.06847074727 1_555 1_555 1_555 1_555 yes
H(3O) O(3) C(5) C(6) 12.640148122691 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(2) C(3) 162.38455683884 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(2) C(7) -17.462798402038 1_555 1_555 1_555 1_555 yes
O(2) C(1) C(2) C(3) -17.076973663546 1_555 1_555 1_555 1_555 yes
O(2) C(1) C(2) C(7) 163.07567529779 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -177.11976799699 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) H(3) 2.7402734475185 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(7) C(6) 178.69741299231 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(7) H(7) -1.7060130846281 1_555 1_555 1_555 1_555 yes
C(7) C(2) C(3) C(4) 2.7305207129219 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(7) C(6) -1.1546587666573 1_555 1_555 1_555 1_555 yes
C(7) C(2) C(3) H(3) -177.40944204478 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(7) H(7) 178.44191935862 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) -1.4220793301848 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) H(4) 179.82666954078 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(4) C(5) 178.71565728892 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(4) H(4) 0 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) O(3) 179.18672236115 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) -1.5000425067766 1_555 1_555 1_555 1_555 yes
H(4) C(4) C(5) O(3) -2.0389815136783 1_555 1_555 1_555 1_555 yes
H(4) C(4) C(5) C(6) 177.27425782061 1_555 1_555 1_555 1_555 yes
O(3) C(5) C(6) C(7) -177.67987997529 1_555 1_555 1_555 1_555 yes
O(3) C(5) C(6) H(6) 4.6298074454525 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) 3.0407090840165 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) H(6) -174.64960769745 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(2) -1.7123207425045 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) H(7) 178.68420803649 1_555 1_555 1_555 1_555 yes
H(6) C(6) C(7) C(2) 175.97688295099 1_555 1_555 1_555 1_555 yes
H(6) C(6) C(7) H(7) -3.6265924722266 1_555 1_555 1_555 1_555 yes
