#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:02:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180527 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/96/7219654.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_7219654
loop_
_publ_author_name
'Kirby, Isabelle L.'
'Pitak, Mateusz B.'
'Wilson, Claire'
'Gale, Philip A.'
'Coles, Simon J.'
_publ_section_title
;
 Electron density distribution studies as a tool to explore the behaviour
 of thiourea-based anion receptors
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2815
_journal_paper_doi               10.1039/C5CE00213C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C13 H11 N3 O3, C8 H20 N, Cl'
_chemical_formula_sum            'C21 H31 Cl N4 O3'
_chemical_formula_weight         422.95
_chemical_name_common            '1-(4-nitropheny)-3-phenylurea TEACl'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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             '19-May-05 T10:19:29-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2015-01-08 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.286(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.410(6)
_cell_length_b                   24.362(18)
_cell_length_c                   11.143(8)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.0
_cell_measurement_theta_min      2.0
_cell_volume                     2191(3)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_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 0.9570
_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  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5019
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        34.169
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         3.05
_diffrn_source                   synchrotron
_diffrn_source_type              'DLS beamline I19'
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
DTABSCOR: 
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         7950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.045
_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
_cod_data_source_file            c5ce00213c2.cif
_cod_data_source_block           6615_13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7219650--7219659.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7219654
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-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
CL(1) H(2A) Z CL(1) H(3A) Y
O(1) C(7) Z O(1) N(3) X
O(2) N(1) X O(2) O(3) Y
O(3) N(1) X O(3) O(2) Y
N(1) C(1) Z N(1) O(2) Y
N(2) C(4) X N(2) C(7) Y
N(3) C(7) X N(3) C(8) Y
N(5) C(51) Z N(5) C(57) Y
C(1) N(1) Z C(1) C(2) Y
C(2) C(3) X C(2) C(1) Y
C(3) C(2) X C(3) C(4) Y
C(4) N(2) Z C(4) C(5) Y
C(5) C(6) X C(5) C(4) Y
C(6) C(5) X C(6) C(1) Y
C(7) O(1) Z C(7) N(3) Y
C(8) N(3) Z C(8) C(9) Y
C(9) C(10) X C(9) C(8) Y
C(10) DUM1 Z C(10) C(9) X
C(11) DUM2 Z C(11) C(12) X
C(12) DUM3 Z C(12) C(11) X
C(13) C(12) X C(13) C(8) Y
C(51) N(5) X C(51) C(52) Y
C(52) C(51) Z C(52) H(52C) X
C(53) N(5) X C(53) C(54) Y
C(54) C(53) Z C(54) H(54C) X
C(55) N(5) X C(55) C(56) Y
C(56) C(55) Z C(56) H(56B) X
C(57) N(5) X C(57) C(58) Y
C(58) C(57) Z C(58) H(58C) X
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(6) Y
H(6) C(6) Z H(6) C(5) Y
H(9) C(9) Z H(9) C(10) Y
H(10) C(10) Z H(10) C(9) Y
H(11) C(11) Z H(11) C(12) Y
H(12) C(12) Z H(12) C(11) Y
H(13) C(13) Z H(13) C(12) Y
H(51A) C(51) Z H(51A) N(5) Y
H(51B) C(51) Z H(51B) N(5) Y
H(52A) C(52) Z H(52A) C(51) Y
H(52B) C(52) Z H(52B) C(51) Y
H(52C) C(52) Z H(52C) C(51) Y
H(53A) C(53) Z H(53A) N(5) Y
H(53B) C(53) Z H(53B) N(5) Y
H(54A) C(54) Z H(54A) C(53) Y
H(54B) C(54) Z H(54B) C(53) Y
H(54C) C(54) Z H(54C) C(53) Y
H(55A) C(55) Z H(55A) N(5) Y
H(55B) C(55) Z H(55B) N(5) Y
H(56A) C(56) Z H(56A) C(55) Y
H(56B) C(56) Z H(56B) C(55) Y
H(56C) C(56) Z H(56C) C(55) Y
H(57A) C(57) Z H(57A) N(5) Y
H(57B) C(57) Z H(57B) N(5) Y
H(58A) C(58) Z H(58A) C(57) Y
H(58B) C(58) Z H(58B) C(57) Y
H(58C) C(58) Z H(58C) C(57) Y
H(2A) N(2) Z H(2A) C(4) Y
H(3A) N(3) Z H(3A) C(7) 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
CL(1) 7.54(6) 0 -0.053(19) -0.01(2) -0.02(2) -0.03(2) 0.03(2) -0.06(2)
-0.015(19) -0.011(19) -0.04(2) 0.02(2) -0.044(19) 0.01(2) -0.003(19) 0.093(19)
0.024(19) 0.04(2) 0.05(2) 0.04(2) -0.04(2) 0.01(2) 0.05(2) -0.02(2) 0.03(2)
0.00(2) 1.010613 1 1 1 1 1 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714 4 4.2587714285714
O(1) 6.02(4) 0 0 0 -0.071(12) -0.035(15) 0 0 0.077(16) 0 -0.02(2) 0 0 -0.08(2)
0 0 0 -0.03(3) 0 0 0.01(2) 0 0 0 0.01(3) 0 0.996796 1.146904 1.146904 1.146904
1.146904 1.146904 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
O(2) 5.97(3) 0 -0.084(11) -0.014(11) 0 -0.177(15) 0 0 -0.106(13) -0.006(13) 0
0.086(19) 0.025(18) 0 0 0.036(15) 0.006(15) 0.00(3) 0 0 0.04(2) 0.01(2) 0 0
-0.016(19) 0.018(18) 1.003886 1.086474 1.086474 1.086474 1.086474 1.086474 2
4.466 2 4.466 2 4.466 3 4.466 4 4.466
O(3) 5.9672 0 -0.0837 -0.0135 0 -0.1771 0 0 -0.1057 -0.0055 0 0.0858 0.0253 0 0
0.0364 0.0059 0.0004 0 0 0.0376 0.0064 0 0 -0.0156 0.0183 1.003886 1.086474
1.086474 1.086474 1.086474 1.086474 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
N(1) 4.98(4) 0 0 0 -0.03(2) 0.07(2) 0 0 -0.20(2) 0 0.21(3) 0 0 0.20(3) 0 0 0
0.07(4) 0 0 0.04(4) 0 0 0 -0.09(4) 0 0.998662 0.839998 0.839998 0.839998
0.839998 0.839998 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
N(2) 5.05(4) 0 0.012(14) -0.027(16) 0.042(13) 0.050(15) -0.006(14) -0.023(14)
0.005(14) 0.003(15) 0.02(2) 0.000(19) -0.033(19) -0.027(18) -0.013(19)
0.166(19) 0.042(17) -0.02(3) 0.00(2) 0.00(2) 0.01(2) -0.03(2) 0.01(2) 0.01(2)
-0.01(2) -0.03(2) 1.008594 1.03714 1.03714 1.03714 1.03714 1.03714 2 3.83936 2
3.83936 2 3.83936 3 3.83936 4 3.83936
N(3) 4.99(4) 0 0.004(15) -0.013(16) 0.061(14) 0.059(16) -0.016(15) -0.031(15)
0.006(15) 0.009(14) 0.01(2) 0.04(2) -0.024(19) -0.032(19) 0.020(19) 0.156(19)
-0.018(18) 0.02(3) 0.03(2) -0.01(2) 0.00(2) 0.00(2) 0.03(2) -0.03(2) -0.01(2)
-0.04(2) 1.008594 1.03714 1.03714 1.03714 1.03714 1.03714 2 3.83936 2 3.83936 2
3.83936 3 3.83936 4 3.83936
N(5) 5.20(4) 0 0 0 -0.058(17) 0.031(17) 0 0 0 0 0.24(2) 0 0 0 0 -0.022(19)
-0.18(2) -0.02(3) 0 0 0 0 0.01(3) 0.07(3) 0 0 0.991952 0.872472 0.872472
0.872472 0.872472 0.872472 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
C(1) 4.07(4) 0 0 0 -0.029(13) 0.045(12) 0 0 -0.189(12) 0 0.224(18) 0 0
0.127(16) 0 0 0 0 0 0 0 0 0 0 0 0 1.01374 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762
3 3.1762 4 3.1762
C(2) 3.98(2) 0 0.019(8) 0.056(10) 0 -0.147(9) 0 0 0.025(8) -0.033(8) 0 0.008(9)
0.016(11) 0 0 0.253(10) 0.013(10) 0 0 0 0 0 0 0 0 0 1.019199 1 1 1 1 1 2 3.1762
2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(3) 3.9786 0 0.0189 0.0564 0 -0.1474 0 0 0.0247 -0.0331 0 0.0079 0.0156 0 0
0.253 0.0133 0 0 0 0 0 0 0 0 0 1.019199 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(4) 4.0672 0 0 0 -0.0287 0.0453 0 0 -0.1886 0 0.2235 0 0 0.127 0 0 0 0 0 0 0 0
0 0 0 0 1.01374 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(5) 3.9786 0 0.0189 0.0564 0 -0.1474 0 0 0.0247 -0.0331 0 0.0079 0.0156 0 0
0.253 0.0133 0 0 0 0 0 0 0 0 0 1.019199 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(6) 3.9786 0 0.0189 0.0564 0 -0.1474 0 0 0.0247 -0.0331 0 0.0079 0.0156 0 0
0.253 0.0133 0 0 0 0 0 0 0 0 0 1.019199 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(7) 4.08(6) 0 0 0 0.10(2) 0.24(2) 0 0 -0.18(2) 0 0.28(3) 0 0 0.22(3) 0 0 0 0 0
0 0 0 0 0 0 0 1.008591 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(8) 4.0672 0 0 0 -0.0287 0.0453 0 0 -0.1886 0 0.2235 0 0 0.127 0 0 0 0 0 0 0 0
0 0 0 0 1.01374 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(9) 3.9786 0 0.0189 0.0564 0 -0.1474 0 0 0.0247 -0.0331 0 0.0079 0.0156 0 0
0.253 0.0133 0 0 0 0 0 0 0 0 0 1.019199 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(10) 3.93(3) 0 0 0 0.084(11) 0.059(11) 0 0 0.161(11) 0 -0.207(14) 0 0
0.098(14) 0 0 0 0 0 0 0 0 0 0 0 0 1.017274 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762
3 3.1762 4 3.1762
C(11) 3.9269 0 0 0 0.0838 0.0585 0 0 0.1612 0 -0.207 0 0 0.0983 0 0 0 0 0 0 0 0
0 0 0 0 1.017274 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(12) 3.9269 0 0 0 0.0838 0.0585 0 0 0.1612 0 -0.207 0 0 0.0983 0 0 0 0 0 0 0 0
0 0 0 0 1.017274 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(13) 3.9786 0 0.0189 0.0564 0 -0.1474 0 0 0.0247 -0.0331 0 0.0079 0.0156 0 0
0.253 0.0133 0 0 0 0 0 0 0 0 0 1.019199 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(51) 3.90(3) 0 -0.039(10) 0.000(10) 0 0.014(11) 0 0 -0.060(10) -0.033(10) 0
-0.121(12) -0.160(13) 0 0 0.162(13) -0.019(11) 0 0 0 0 0 0 0 0 0 1.009768 1 1 1
1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(52) 3.75(2) 0 0 0 0.035(11) 0.016(11) 0 0 0 0 0.241(15) 0 0 0 0 0.100(13) 0 0
0 0 0 0 0 0 0 0 1.018393 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(53) 3.8971 0 -0.0392 0.0002 0 0.0136 0 0 -0.0596 -0.0327 0 -0.1213 -0.1596 0
0 0.1615 -0.019 0 0 0 0 0 0 0 0 0 1.009768 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762
3 3.1762 4 3.1762
C(54) 3.7487 0 0 0 0.0351 0.0161 0 0 0 0 0.2405 0 0 0 0 0.1001 0 0 0 0 0 0 0 0
0 0 1.018393 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(55) 3.8971 0 -0.0392 0.0002 0 0.0136 0 0 -0.0596 -0.0327 0 -0.1213 -0.1596 0
0 0.1615 -0.019 0 0 0 0 0 0 0 0 0 1.009768 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762
3 3.1762 4 3.1762
C(56) 3.7487 0 0 0 0.0351 0.0161 0 0 0 0 0.2405 0 0 0 0 0.1001 0 0 0 0 0 0 0 0
0 0 1.018393 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(57) 3.8971 0 -0.0392 0.0002 0 0.0136 0 0 -0.0596 -0.0327 0 -0.1213 -0.1596 0
0 0.1615 -0.019 0 0 0 0 0 0 0 0 0 1.009768 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762
3 3.1762 4 3.1762
C(58) 3.7487 0 0 0 0.0351 0.0161 0 0 0 0 0.2405 0 0 0 0 0.1001 0 0 0 0 0 0 0 0
0 0 1.018393 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
H(2) 1.04(3) 0 0 0 0.17(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13642
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(3) 0.9769 0 0 0 0.1546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13642 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(5) 0.9769 0 0 0 0.1546 0.0629 0 0 0 0 0.0127 0 0 0 0 0 0 -0.002 0 0 0 0 0 0 0
0 1.13642 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(6) 0.9769 0 0 0 0.1546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13642 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(9) 0.9769 0 0 0 0.1546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13642 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(10) 0.9769 0 0 0 0.1546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13642 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(11) 0.9769 0 0 0 0.1546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13642 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(12) 0.9769 0 0 0 0.1546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13642 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(13) 0.9769 0 0 0 0.1546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13642 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(51A) 1.03(3) 0 0 0 0.19(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.113134
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(51B) 1.0624 0 0 0 0.1508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.113134
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(52A) 1.00(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 1.114404
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(52B) 1.05 0 0 0 0.1512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.114404 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(52C) 1.05 0 0 0 0.1512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.114404 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(53A) 1.0624 0 0 0 0.1508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.113134
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(53B) 1.0624 0 0 0 0.1508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.113134
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(54A) 1.05 0 0 0 0.1512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.114404 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(54B) 1.05 0 0 0 0.1512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.114404 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(54C) 1.05 0 0 0 0.1512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.114404 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(55A) 1.01(4) 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 1.113134
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(55B) 1.0624 0 0 0 0.1508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.113134
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(56A) 1.05 0 0 0 0.1512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.114404 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(56B) 1.05 0 0 0 0.1512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.114404 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(56C) 1.05 0 0 0 0.1512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.114404 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(57A) 1.0624 0 0 0 0.1508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.113134
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(57B) 1.0624 0 0 0 0.1508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.113134
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(58A) 1.05 0 0 0 0.1512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.114404 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(58B) 1.05 0 0 0 0.1512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.114404 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(58C) 1.05 0 0 0 0.1512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.114404 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(2A) 0.86(4) 0 0 0 0.19(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.138113
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(3A) 0.83(4) 0 0 0 0.23(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.138113
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
CL(1) 0.284672 0.073192 0.441733 0.025 1 4
O(1) 0.111058 0.062976 -0.02781 0.033 1 4
O(2) 0.604397 -0.160218 -0.053713 0.04 1 4
O(3) 0.696736 -0.177884 0.143742 0.042 1 4
N(1) 0.611541 -0.150842 0.055653 0.029 1 4
N(2) 0.250008 0.026795 0.164978 0.024 1 4
N(3) 0.097506 0.104707 0.154181 0.026 1 4
N(5) 0.820025 0.128312 0.502239 0.02 1 4
C(1) 0.515093 -0.105307 0.082784 0.025 1 4
C(2) 0.532057 -0.090855 0.206509 0.024 1 4
C(3) 0.441452 -0.046756 0.230027 0.022 1 4
C(4) 0.332343 -0.017357 0.131364 0.022 1 4
C(5) 0.314749 -0.033545 0.007254 0.029 1 4
C(6) 0.407467 -0.07726 -0.015983 0.03 1 4
C(7) 0.148705 0.064825 0.086262 0.025 1 4
C(8) 0.010042 0.152801 0.106785 0.024 1 4
C(9) 0.021425 0.196255 0.191068 0.028 1 4
C(10) -0.065065 0.245 0.153183 0.034 1 4
C(11) -0.163743 0.251142 0.029938 0.035 1 4
C(12) -0.175409 0.207663 -0.053595 0.034 1 4
C(13) -0.089964 0.158573 -0.016698 0.03 1 4
C(51) 0.840785 0.095544 0.391801 0.021 1 4
C(52) 0.714663 0.049919 0.348031 0.027 1 4
C(53) 0.648381 0.153865 0.472486 0.028 1 4
C(54) 0.602268 0.190431 0.357785 0.036 1 4
C(55) 0.954304 0.171981 0.529667 0.025 1 4
C(56) 0.959542 0.208868 0.639901 0.035 1 4
C(57) 0.836597 0.091039 0.614334 0.026 1 4
C(58) 1.002866 0.063338 0.665246 0.035 1 4
H(2) 0.616326 -0.113061 0.282329 0.036 1 4
H(3) 0.456203 -0.033805 0.325508 0.032 1 4
H(5) 0.2291 -0.010852 -0.066861 0.043 1 4
H(6) 0.401031 -0.090796 -0.109804 0.051 1 4
H(9) 0.100419 0.190094 0.28518 0.043 1 4
H(10) -0.051271 0.277585 0.221455 0.06 1 4
H(11) -0.231596 0.288672 -0.001668 0.059 1 4
H(12) -0.251267 0.212518 -0.149107 0.06 1 4
H(13) -0.10433 0.124556 -0.081436 0.046 1 4
H(51A) 0.966706 0.07924 0.42184 0.034 1 4
H(51B) 0.833632 0.126713 0.32005 0.035 1 4
H(52A) 0.745362 0.030208 0.272795 0.041 1 4
H(52B) 0.591789 0.06501 0.317591 0.047 1 4
H(52C) 0.724166 0.019418 0.417406 0.039 1 4
H(53A) 0.562864 0.11939 0.463583 0.05 1 4
H(53B) 0.650828 0.174409 0.560086 0.052 1 4
H(54A) 0.481457 0.205151 0.350554 0.072 1 4
H(54B) 0.605069 0.16965 0.274929 0.071 1 4
H(54C) 0.679353 0.225501 0.368213 0.068 1 4
H(55A) 1.068127 0.148434 0.541349 0.041 1 4
H(55B) 0.927051 0.19639 0.444111 0.047 1 4
H(56A) 1.057435 0.237549 0.652217 0.064 1 4
H(56B) 0.982447 0.186953 0.72513 0.049 1 4
H(56C) 0.846785 0.229962 0.631286 0.052 1 4
H(57A) 0.804665 0.117257 0.683622 0.046 1 4
H(57B) 0.735715 0.061524 0.583053 0.043 1 4
H(58A) 0.996707 0.036551 0.738658 0.06 1 4
H(58B) 1.098 0.092347 0.701497 0.067 1 4
H(58C) 1.039763 0.040809 0.596299 0.072 1 4
H(2A) 0.274576 0.034353 0.25741 0.031 1 4
H(3A) 0.152839 0.102934 0.246994 0.032 1 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0007 0.0007 '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'
Cl Cl 0.0777 0.0747 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0018 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0040 0.0026 '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
O(2) N(1) O(3) 123.27216344466 1_555 1_555 1_555 yes
O(2) N(1) C(1) 118.31168041515 1_555 1_555 1_555 yes
O(3) N(1) C(1) 118.41552333112 1_555 1_555 1_555 yes
C(4) N(2) C(7) 127.62087982696 1_555 1_555 1_555 yes
C(4) N(2) H(2A) 116.26579869581 1_555 1_555 1_555 yes
C(7) N(2) H(2A) 115.85315530868 1_555 1_555 1_555 yes
C(7) N(3) C(8) 126.50383514386 1_555 1_555 1_555 yes
C(7) N(3) H(3A) 114.13763138439 1_555 1_555 1_555 yes
C(8) N(3) H(3A) 117.59617190831 1_555 1_555 1_555 yes
N(1) C(1) C(2) 119.38537192312 1_555 1_555 1_555 yes
N(1) C(1) C(6) 119.11537159821 1_555 1_555 1_555 yes
C(2) C(1) C(6) 121.49908165761 1_555 1_555 1_555 yes
C(1) C(2) C(3) 118.37751726294 1_555 1_555 1_555 yes
C(1) C(2) H(2) 120.63556971204 1_555 1_555 1_555 yes
C(3) C(2) H(2) 120.97223444752 1_555 1_555 1_555 yes
C(2) C(3) C(4) 121.18904737149 1_555 1_555 1_555 yes
C(2) C(3) H(3) 119.64946015061 1_555 1_555 1_555 yes
C(4) C(3) H(3) 119.14568102622 1_555 1_555 1_555 yes
N(2) C(4) C(3) 116.58114606581 1_555 1_555 1_555 yes
N(2) C(4) C(5) 124.11134613766 1_555 1_555 1_555 yes
C(3) C(4) C(5) 119.30307589494 1_555 1_555 1_555 yes
C(4) C(5) C(6) 119.32448405482 1_555 1_555 1_555 yes
C(4) C(5) H(5) 118.1063061935 1_555 1_555 1_555 yes
C(6) C(5) H(5) 122.56738950454 1_555 1_555 1_555 yes
C(1) C(6) C(5) 120.28431585181 1_555 1_555 1_555 yes
C(1) C(6) H(6) 117.32421324873 1_555 1_555 1_555 yes
C(5) C(6) H(6) 122.38863405128 1_555 1_555 1_555 yes
O(1) C(7) N(2) 124.46010216726 1_555 1_555 1_555 yes
O(1) C(7) N(3) 124.73960508074 1_555 1_555 1_555 yes
N(2) C(7) N(3) 110.79989860823 1_555 1_555 1_555 yes
N(3) C(8) C(9) 116.61874499085 1_555 1_555 1_555 yes
N(3) C(8) C(13) 123.94207719875 1_555 1_555 1_555 yes
C(9) C(8) C(13) 119.40503127124 1_555 1_555 1_555 yes
C(8) C(9) C(10) 120.5866130884 1_555 1_555 1_555 yes
C(8) C(9) H(9) 116.91018672161 1_555 1_555 1_555 yes
C(10) C(9) H(9) 122.50125776529 1_555 1_555 1_555 yes
C(9) C(10) C(11) 120.23475584075 1_555 1_555 1_555 yes
C(9) C(10) H(10) 117.86873877035 1_555 1_555 1_555 yes
C(11) C(10) H(10) 121.88841310627 1_555 1_555 1_555 yes
C(10) C(11) C(12) 119.01023268323 1_555 1_555 1_555 yes
C(10) C(11) H(11) 121.52299579042 1_555 1_555 1_555 yes
C(12) C(11) H(11) 119.4655207381 1_555 1_555 1_555 yes
C(11) C(12) C(13) 121.30835704661 1_555 1_555 1_555 yes
C(11) C(12) H(12) 118.98095294714 1_555 1_555 1_555 yes
C(13) C(12) H(12) 119.70654780202 1_555 1_555 1_555 yes
C(8) C(13) C(12) 119.45127249783 1_555 1_555 1_555 yes
C(8) C(13) H(13) 120.02691890632 1_555 1_555 1_555 yes
C(12) C(13) H(13) 120.47509995152 1_555 1_555 1_555 yes
C(52) C(51) H(51A) 111.2242596887 1_555 1_555 1_555 yes
C(52) C(51) H(51B) 112.55259471155 1_555 1_555 1_555 yes
H(51A) C(51) H(51B) 109.08219379671 1_555 1_555 1_555 yes
C(51) C(52) H(52A) 106.41732644518 1_555 1_555 1_555 yes
C(51) C(52) H(52B) 112.30454485155 1_555 1_555 1_555 yes
C(51) C(52) H(52C) 112.08760226336 1_555 1_555 1_555 yes
H(52A) C(52) H(52B) 109.66297381894 1_555 1_555 1_555 yes
H(52A) C(52) H(52C) 105.93045495066 1_555 1_555 1_555 yes
H(52B) C(52) H(52C) 110.15188624762 1_555 1_555 1_555 yes
C(54) C(53) H(53A) 111.65403084077 1_555 1_555 1_555 yes
C(54) C(53) H(53B) 114.86141237589 1_555 1_555 1_555 yes
H(53A) C(53) H(53B) 106.29300994882 1_555 1_555 1_555 yes
C(53) C(54) H(54A) 106.03312214544 1_555 1_555 1_555 yes
C(53) C(54) H(54B) 113.01830650101 1_555 1_555 1_555 yes
C(53) C(54) H(54C) 112.17674714223 1_555 1_555 1_555 yes
H(54A) C(54) H(54B) 110.5476789788 1_555 1_555 1_555 yes
H(54A) C(54) H(54C) 106.25360758004 1_555 1_555 1_555 yes
H(54B) C(54) H(54C) 108.58728345274 1_555 1_555 1_555 yes
C(56) C(55) H(55A) 112.97732623137 1_555 1_555 1_555 yes
C(56) C(55) H(55B) 109.67142409896 1_555 1_555 1_555 yes
H(55A) C(55) H(55B) 110.63983895042 1_555 1_555 1_555 yes
C(55) C(56) H(56A) 109.98459423489 1_555 1_555 1_555 yes
C(55) C(56) H(56B) 112.66192771816 1_555 1_555 1_555 yes
C(55) C(56) H(56C) 113.15786011552 1_555 1_555 1_555 yes
H(56A) C(56) H(56B) 106.0891245877 1_555 1_555 1_555 yes
H(56A) C(56) H(56C) 109.59716916532 1_555 1_555 1_555 yes
H(56B) C(56) H(56C) 105.01047537929 1_555 1_555 1_555 yes
C(58) C(57) H(57A) 112.36960308263 1_555 1_555 1_555 yes
C(58) C(57) H(57B) 112.31748683846 1_555 1_555 1_555 yes
H(57A) C(57) H(57B) 106.72165419376 1_555 1_555 1_555 yes
C(57) C(58) H(58A) 108.92567683208 1_555 1_555 1_555 yes
C(57) C(58) H(58B) 111.43364656964 1_555 1_555 1_555 yes
C(57) C(58) H(58C) 112.78638214896 1_555 1_555 1_555 yes
H(58A) C(58) H(58B) 108.17791471621 1_555 1_555 1_555 yes
H(58A) C(58) H(58C) 109.19450201217 1_555 1_555 1_555 yes
H(58B) C(58) H(58C) 106.19190117965 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) 1.2215807917951 1_555 1_555 yes
O(2) N(1) 1.2246891562303 1_555 1_555 yes
O(3) N(1) 1.2314272719 1_555 1_555 yes
N(1) C(1) 1.4551500301222 1_555 1_555 yes
N(2) C(4) 1.3864392995426 1_555 1_555 yes
N(2) C(7) 1.3908451196381 1_555 1_555 yes
N(2) H(2A) 1.0089963898683 1_555 1_555 yes
N(3) C(7) 1.3729418731261 1_555 1_555 yes
N(3) C(8) 1.4053147236404 1_555 1_555 yes
N(3) H(3A) 1.0090038334068 1_555 1_555 yes
C(1) C(2) 1.3909423976159 1_555 1_555 yes
C(1) C(6) 1.392360460599 1_555 1_555 yes
C(2) C(3) 1.3840182208311 1_555 1_555 yes
C(2) H(2) 1.0830017250427 1_555 1_555 yes
C(3) C(4) 1.4134515604595 1_555 1_555 yes
C(3) H(3) 1.0829995129038 1_555 1_555 yes
C(4) C(5) 1.4054267611067 1_555 1_555 yes
C(5) C(6) 1.3865430378521 1_555 1_555 yes
C(5) H(5) 1.0830001197589 1_555 1_555 yes
C(6) H(6) 1.0830033617171 1_555 1_555 yes
C(8) C(9) 1.4005208278064 1_555 1_555 yes
C(8) C(13) 1.4040540290016 1_555 1_555 yes
C(9) C(10) 1.394737304718 1_555 1_555 yes
C(9) H(9) 1.0829953315962 1_555 1_555 yes
C(10) C(11) 1.3992442760555 1_555 1_555 yes
C(10) H(10) 1.0829966807405 1_555 1_555 yes
C(11) C(12) 1.3952735206432 1_555 1_555 yes
C(11) H(11) 1.0830081666261 1_555 1_555 yes
C(12) C(13) 1.3964100144958 1_555 1_555 yes
C(12) H(12) 1.0829989519786 1_555 1_555 yes
C(13) H(13) 1.0829943598714 1_555 1_555 yes
C(51) C(52) 1.5192923778073 1_555 1_555 yes
C(51) H(51A) 1.0920018795762 1_555 1_555 yes
C(51) H(51B) 1.0920047622798 1_555 1_555 yes
C(52) H(52A) 1.0590007995918 1_555 1_555 yes
C(52) H(52B) 1.0589999435871 1_555 1_555 yes
C(52) H(52C) 1.0590006343582 1_555 1_555 yes
C(53) C(54) 1.5164208750065 1_555 1_555 yes
C(53) H(53A) 1.0920017721194 1_555 1_555 yes
C(53) H(53B) 1.0920040704967 1_555 1_555 yes
C(54) H(54A) 1.058997123621 1_555 1_555 yes
C(54) H(54B) 1.0589974607113 1_555 1_555 yes
C(54) H(54C) 1.0590003476383 1_555 1_555 yes
C(55) C(56) 1.5126001474593 1_555 1_555 yes
C(55) H(55A) 1.0920001656626 1_555 1_555 yes
C(55) H(55B) 1.0920019972888 1_555 1_555 yes
C(56) H(56A) 1.0589961548194 1_555 1_555 yes
C(56) H(56B) 1.0590023258988 1_555 1_555 yes
C(56) H(56C) 1.059004770092 1_555 1_555 yes
C(57) C(58) 1.5124974232765 1_555 1_555 yes
C(57) H(57A) 1.0920054810941 1_555 1_555 yes
C(57) H(57B) 1.0920025069634 1_555 1_555 yes
C(58) H(58A) 1.0590034969129 1_555 1_555 yes
C(58) H(58B) 1.0589986792125 1_555 1_555 yes
C(58) H(58C) 1.0590017092628 1_555 1_555 yes
