#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:12:28 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/56/7225676.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_7225676
loop_
_publ_author_name
'Sovago, Ioana'
'Thomas, Lynne H.'
'Adam, Martin S.'
'Capelli, Silvia C.'
'Wilson, Chick C.'
'Farrugia, Louis J.'
_publ_section_title
;
 High resolution X-ray and neutron diffraction studies on molecular
 complexes of chloranilic acid and lutidines
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5697
_journal_paper_doi               10.1039/C6CE01065B
_journal_volume                  18
_journal_year                    2016
_chemical_compound_source        commercial
_chemical_formula_moiety
;
C6 H Cl2 O4, C7 H10 N   
;
_chemical_formula_sum            'C13 H11 Cl2 N O4'
_chemical_formula_weight         316.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-05-04 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7415(2)
_cell_length_b                   11.0538(3)
_cell_length_c                   15.4495(3)
_cell_measurement_reflns_used    14007
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.62
_cell_measurement_theta_min      1
_cell_measurement_wavelength     0.71073
_cell_volume                     1315.94(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.1033147
_diffrn_orient_matrix_UB_12      0.255648E-1
_diffrn_orient_matrix_UB_13      0.296625E-1
_diffrn_orient_matrix_UB_21      -0.682196E-1
_diffrn_orient_matrix_UB_22      0.104143E-1
_diffrn_orient_matrix_UB_23      -0.578402E-1
_diffrn_orient_matrix_UB_31      -0.389042E-1
_diffrn_orient_matrix_UB_32      -0.861522E-1
_diffrn_orient_matrix_UB_33      0.018102E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            74589
_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        50.62
_diffrn_reflns_theta_max         50.62
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.7498
_exptl_absorpt_correction_T_min  0.5344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.064(13)
_refine_ls_extinction_expression
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         11797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          0.00001
_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         0.021
_reflns_number_gt                11375
_reflns_number_total             14007
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6ce01065b3.cif
_cod_data_source_block           1_(2,5)_xd
_cod_depositor_comments
'Adding full bibliography for 7225667--7225698.cif.'
_cod_database_code               7225676
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +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) C(111) Z CL(1) C(112) Y
CL(2) C(114) Z CL(2) C(115) Y
O(2) C(112) Z O(2) H(126) Y
O(3) C(113) Z O(3) H(125) Y
O(5) H(5) Z O(5) C(115) Y
O(6) C(116) Z O(6) H(5) Y
N(125) C(126) X N(125) C(124) Y
C(121) C(126) X C(121) C(122) Y
C(122) C(121) X C(122) C(123) Y
C(123) C(124) X C(123) C(122) Y
C(124) N(125) X C(124) C(123) Y
C(126) C(121) X C(126) N(125) Y
C(21) H(21B) Z C(21) H(21C) Y
C(24) H(24C) Z C(24) H(24A) Y
C(111) C(116) X C(111) C(112) Y
C(112) C(113) X C(112) C(111) Y
C(113) C(112) X C(113) C(114) Y
C(114) C(115) X C(114) C(113) Y
C(115) C(116) X C(115) C(114) Y
C(116) C(115) X C(116) C(111) Y
H(122) C(122) Z H(122) C(123) Y
H(123) C(123) Z H(123) C(122) Y
H(125) N(125) Z H(125) C(126) Y
H(126) C(126) Z H(126) N(125) Y
H(21A) C(21) Z H(21A) H(21B) Y
H(21B) C(21) Z H(21B) H(21C) Y
H(21C) C(21) Z H(21C) H(21B) Y
H(24A) C(24) Z H(24A) H(24B) Y
H(24B) C(24) Z H(24B) H(24C) Y
H(24C) C(24) Z H(24C) H(24B) Y
H(5) O(5) Z H(5) C(115) 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
Cl(1) 7.22(2) 0 -0.040(9) -0.016(9) -0.029(9) -0.136(12) 0.011(10) -0.115(11)
-0.016(10) -0.008(11) 0.063(8) 0.021(7) 0.044(7) 0.007(7) -0.006(8) -0.014(7)
0.007(7) 0.023(11) -0.005(10) 0.040(10) -0.018(10) -0.031(10) -0.002(10)
0.012(10) 0.012(9) -0.012(10) 0.985193 1 1 1 1 1
Cl(2) 7.20(2) 0 0.004(10) -0.009(9) -0.003(9) -0.144(12) -0.027(10) -0.127(11)
-0.032(11) -0.008(11) 0.048(8) 0.006(7) 0.069(7) -0.020(8) -0.002(8) 0.039(7)
-0.004(7) 0.003(11) 0.025(11) 0.045(10) -0.027(10) 0.044(11) -0.002(11)
0.006(10) 0.011(9) 0.010(10) 0.985193 1 1 1 1 1
O(2) 6.061(16) 0 0.048(11) 0.022(8) -0.032(8) -0.012(9) 0.012(10) 0.030(8)
-0.070(10) -0.002(10) -0.045(8) -0.015(8) -0.022(7) 0.075(8) 0.005(8) 0.033(8)
-0.030(8) 0 0 0 0 0 0 0 0 0 0.991401 1.052584 1.052584 1.052584 1.052584
1.052584
O(3) 6.070(14) 0 0.021(9) -0.020(7) -0.041(8) 0.032(8) -0.028(9) -0.033(8)
-0.095(9) -0.004(9) -0.007(7) -0.004(7) 0.022(6) 0.050(7) 0.006(7) 0.015(7)
0.025(7) 0 0 0 0 0 0 0 0 0 0.991401 1.052584 1.052584 1.052584 1.052584
1.052584
O(5) 6.070(17) 0 0.053(8) -0.048(7) -0.044(9) 0.006(9) -0.016(8) -0.001(7)
0.018(8) -0.002(8) 0.069(8) -0.012(7) -0.055(7) 0.035(7) -0.002(7) 0.027(7)
-0.004(7) 0 0 0 0 0 0 0 0 0 0.995111 1.010825 1.010825 1.010825 1.010825
1.010825
O(6) 6.092(14) 0 0.029(9) 0.010(7) -0.048(7) 0.004(9) 0.020(9) -0.030(7)
-0.085(9) 0.001(9) -0.007(7) -0.025(7) 0.014(6) 0.024(7) 0.007(7) 0.034(7)
0.010(7) 0 0 0 0 0 0 0 0 0 0.991401 1.052584 1.052584 1.052584 1.052584
1.052584
N(125) 5.01(2) 0 0.034(10) 0.009(9) -0.017(8) -0.102(8) 0.000(8) -0.010(8)
0.021(9) -0.007(9) -0.010(8) -0.010(8) 0.012(8) 0.006(8) 0.007(8) 0.209(8)
0.018(9) 0 0 0 0 0 0 0 0 0 0.995313 0.990615 0.990615 0.990615 0.990615
0.990615
C(121) 4.02(3) 0 0.016(11) 0.048(11) 0.000(10) -0.197(10) 0.012(9) -0.001(9)
-0.001(10) -0.024(10) 0.001(11) 0.030(10) 0.012(10) 0.000(11) -0.015(11)
0.228(11) 0.003(12) 0 0 0 0 0 0 0 0 0 0.99153 0.989152 0.989152 0.989152
0.989152 0.989152
C(122) 4.05(3) 0 -0.021(11) 0.039(12) 0.007(10) -0.229(10) -0.004(10) -0.006(9)
-0.003(10) -0.005(11) 0.003(11) 0.029(11) 0.000(10) -0.002(11) -0.007(11)
0.257(11) 0.020(12) 0 0 0 0 0 0 0 0 0 0.99153 0.989152 0.989152 0.989152
0.989152 0.989152
C(123) 3.98(3) 0 0.009(11) 0.007(12) -0.039(10) -0.199(10) 0.025(10) 0.015(9)
-0.035(10) 0.004(11) -0.001(11) -0.005(10) 0.058(10) -0.007(11) -0.008(11)
0.222(11) 0.051(12) 0 0 0 0 0 0 0 0 0 0.99153 0.989152 0.989152 0.989152
0.989152 0.989152
C(124) 3.96(3) 0 -0.071(11) 0.024(12) -0.011(9) -0.217(10) 0.004(9) -0.015(10)
-0.028(10) -0.020(10) 0.003(11) 0.013(10) 0.030(10) 0.000(11) -0.009(11)
0.273(12) 0.012(13) 0 0 0 0 0 0 0 0 0 0.99153 0.989152 0.989152 0.989152
0.989152 0.989152
C(126) 4.16(3) 0 0.062(11) -0.051(11) -0.003(10) -0.183(10) 0.006(9) -0.026(9)
0.053(10) 0.053(10) -0.001(11) -0.003(10) 0.025(10) -0.003(10) 0.004(10)
0.227(11) -0.045(12) 0 0 0 0 0 0 0 0 0 0.99153 0.989152 0.989152 0.989152
0.989152 0.989152
C(21) 4.27(4) 0 -0.022(13) 0.034(12) -0.004(12) 0.002(11) 0.020(12) -0.030(11)
-0.005(11) -0.009(11) 0.197(14) -0.024(13) 0.020(12) 0.008(12) 0.055(12)
-0.004(13) -0.209(13) 0 0 0 0 0 0 0 0 0 0.971499 0.919137 0.919137 0.919137
0.919137 0.919137
C(24) 4.66(4) 0 0.106(13) 0.083(12) 0.042(11) 0.038(11) -0.039(11) -0.044(11)
-0.037(11) -0.062(11) 0.162(14) 0.099(12) 0.029(13) -0.087(12) -0.152(12)
0.048(12) -0.204(12) 0 0 0 0 0 0 0 0 0 0.971499 0.919137 0.919137 0.919137
0.919137 0.919137
C(111) 4.12(2) 0 -0.041(9) -0.045(10) 0.000(9) -0.274(9) -0.006(9) -0.002(9)
-0.064(9) 0.061(9) -0.027(10) -0.022(10) 0.003(10) -0.001(10) 0.000(10)
0.270(10) 0.012(11) 0 0 0 0 0 0 0 0 0 0.994369 0.987596 0.987596 0.987596
0.987596 0.987596
C(112) 4.18(2) 0 0.049(10) 0.036(10) 0.010(9) -0.086(9) -0.014(9) 0.003(8)
0.058(9) -0.048(9) -0.002(10) 0.042(10) 0.020(9) 0.002(10) 0.009(10) 0.225(10)
-0.018(11) 0 0 0 0 0 0 0 0 0 0.994369 0.987596 0.987596 0.987596 0.987596
0.987596
C(113) 4.02(2) 0 0.067(10) 0.034(10) 0.001(9) -0.188(9) 0.025(9) 0.003(8)
0.075(9) 0.009(9) -0.003(11) 0.054(10) 0.019(9) -0.010(10) -0.002(10) 0.269(11)
-0.008(11) 0 0 0 0 0 0 0 0 0 0.994369 0.987596 0.987596 0.987596 0.987596
0.987596
C(114) 4.07(2) 0 0.007(10) -0.061(10) 0.015(9) -0.230(9) 0.006(8) 0.002(9)
0.037(9) 0.081(9) -0.012(10) 0.021(10) 0.009(10) 0.002(10) 0.006(10) 0.294(11)
-0.051(11) 0 0 0 0 0 0 0 0 0 0.994369 0.987596 0.987596 0.987596 0.987596
0.987596
C(115) 4.10(2) 0 0.041(10) 0.062(10) 0.015(9) -0.062(9) -0.002(9) 0.007(8)
0.053(9) -0.067(9) 0.017(10) 0.030(10) 0.045(10) 0.022(10) 0.002(10) 0.221(10)
0.026(10) 0 0 0 0 0 0 0 0 0 0.994369 0.987596 0.987596 0.987596 0.987596
0.987596
C(116) 4.07(2) 0 -0.006(10) -0.065(10) -0.003(10) -0.248(10) 0.005(9) 0.001(9)
0.023(9) 0.114(10) 0.014(11) 0.024(10) 0.005(10) 0.007(10) 0.007(10) 0.315(11)
-0.052(11) 0 0 0 0 0 0 0 0 0 0.994369 0.987596 0.987596 0.987596 0.987596
0.987596
H(122) 0.817(10) 0 -0.025(6) -0.028(6) 0.156(8) 0.064(10) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.187768 1.187768 1.187768 1.187768 1.187768 1.187768
H(123) 0.817(10) 0 -0.025(6) -0.028(6) 0.156(8) 0.064(10) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.187768 1.187768 1.187768 1.187768 1.187768 1.187768
H(125) 0.727(15) 0 0.018(10) -0.021(10) 0.176(12) 0.122(17) 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 1.187768 1.187768 1.187768 1.187768 1.187768 1.187768
H(126) 0.817(10) 0 -0.025(6) -0.028(6) 0.156(8) 0.064(10) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.187768 1.187768 1.187768 1.187768 1.187768 1.187768
H(21A) 0.912(12) 0 0.014(8) 0.005(6) 0.132(8) 0.078(10) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.142425 1.142425 1.142425 1.142425 1.142425 1.142425
H(21B) 0.912(12) 0 0.014(8) 0.005(6) 0.132(8) 0.078(10) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.142425 1.142425 1.142425 1.142425 1.142425 1.142425
H(21C) 0.912(12) 0 0.014(8) 0.005(6) 0.132(8) 0.078(10) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.142425 1.142425 1.142425 1.142425 1.142425 1.142425
H(24A) 0.662(12) 0 0.066(7) -0.019(7) 0.108(8) -0.051(11) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.142425 1.142425 1.142425 1.142425 1.142425 1.142425
H(24B) 0.662(12) 0 0.066(7) -0.019(7) 0.108(8) -0.051(11) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.142425 1.142425 1.142425 1.142425 1.142425 1.142425
H(24C) 0.662(12) 0 0.066(7) -0.019(7) 0.108(8) -0.051(11) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.142425 1.142425 1.142425 1.142425 1.142425 1.142425
H(5) 0.725(15) 0 0.003(10) -0.023(10) 0.185(12) 0.074(16) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.175658 1.175658 1.175658 1.175658 1.175658 1.175658
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cl(1) Cl 0.520204(8) 0.224357(6) -0.109199(4) 0.017 Uani 1 4
Cl(2) Cl 0.682872(8) 0.001921(6) 0.269320(4) 0.018 Uani 1 4
O(2) O 0.29125(5) 0.22766(5) 0.03755(3) 0.026 Uani 1 4
O(3) O 0.36158(5) 0.13181(4) 0.19609(2) 0.021 Uani 1 4
O(5) O 0.90424(4) -0.00484(3) 0.12374(2) 0.019 Uani 1 4
O(6) O 0.83561(5) 0.08468(4) -0.03446(2) 0.021 Uani 1 4
N(125) N 0.03692(4) 0.26997(3) 0.162076(19) 0.016 Uani 1 4
C(121) C -0.17492(4) 0.40139(3) 0.09010(2) 0.017 Uani 1 4
C(122) C -0.24372(4) 0.41691(3) 0.17011(2) 0.019 Uani 1 4
C(123) C -0.17114(4) 0.35763(3) 0.24409(2) 0.019 Uani 1 4
C(124) C -0.02767(4) 0.28178(3) 0.239474(19) 0.016 Uani 1 4
C(126) C -0.03201(4) 0.32614(3) 0.088949(19) 0.017 Uani 1 4
C(21) C -0.25120(5) 0.46452(4) 0.00937(2) 0.024 Uani 1 4
C(24) C 0.05637(5) 0.21395(3) 0.31566(2) 0.022 Uani 1 4
C(111) C 0.47270(3) 0.12140(2) 0.144850(16) 0.015 Uani 1 4
C(112) C 0.63803(3) 0.06154(2) 0.166507(15) 0.014 Uani 1 4
C(113) C 0.75323(3) 0.04996(2) 0.105804(16) 0.014 Uani 1 4
C(114) C 0.71810(3) 0.10076(2) 0.014735(16) 0.014 Uani 1 4
C(115) C 0.56069(3) 0.16242(2) -0.006281(16) 0.013 Uani 1 4
C(116) C 0.43366(3) 0.17584(2) 0.052582(17) 0.015 Uani 1 4
H(122) H -0.350292 0.479819 0.177735 0.035 Uani 1 4
H(123) H -0.229121 0.374929 0.304232 0.034 Uani 1 4
H(125) H 0.146452 0.217483 0.153905 0.03 Uani 1 4
H(126) H 0.028743 0.305948 0.030335 0.031 Uani 1 4
H(21A) H -0.168257 0.45021 -0.042944 0.041 Uani 1 4
H(21B) H -0.37992 0.427255 -0.010313 0.042 Uani 1 4
H(21C) H -0.26329 0.561696 0.019985 0.042 Uani 1 4
H(24A) H 0.19385 0.233924 0.331267 0.038 Uani 1 4
H(24B) H 0.049356 0.115415 0.309644 0.039 Uani 1 4
H(24C) H -0.014618 0.236902 0.371167 0.04 Uani 1 4
H(5) H 0.961474 -0.007088 0.069238 0.028 Uani 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(113) O(5) H(5) 107.01(3) 1_555 1_555 1_555 yes
C(124) N(125) C(126) 123.15(3) 1_555 1_555 1_555 yes
C(124) N(125) H(125) 122.42(3) 1_555 1_555 1_555 yes
C(126) N(125) H(125) 114.42(3) 1_555 1_555 1_555 yes
C(122) C(121) C(126) 117.13(3) 1_555 1_555 1_555 yes
C(122) C(121) C(21) 121.56(3) 1_555 1_555 1_555 yes
C(126) C(121) C(21) 121.31(3) 1_555 1_555 1_555 yes
C(121) C(122) C(123) 120.65(3) 1_555 1_555 1_555 yes
C(121) C(122) H(122) 121.79(3) 1_555 1_555 1_555 yes
C(123) C(122) H(122) 117.45(3) 1_555 1_555 1_555 yes
C(122) C(123) C(124) 120.09(3) 1_555 1_555 1_555 yes
C(122) C(123) H(123) 116.93(3) 1_555 1_555 1_555 yes
C(124) C(123) H(123) 122.96(3) 1_555 1_555 1_555 yes
N(125) C(124) C(123) 117.90(3) 1_555 1_555 1_555 yes
N(125) C(124) C(24) 118.77(3) 1_555 1_555 1_555 yes
C(123) C(124) C(24) 123.33(3) 1_555 1_555 1_555 yes
N(125) C(126) C(121) 121.07(3) 1_555 1_555 1_555 yes
N(125) C(126) H(126) 115.81(3) 1_555 1_555 1_555 yes
C(121) C(126) H(126) 123.08(3) 1_555 1_555 1_555 yes
C(121) C(21) H(21A) 109.62(3) 1_555 1_555 1_555 yes
C(121) C(21) H(21B) 109.35(3) 1_555 1_555 1_555 yes
C(121) C(21) H(21C) 111.43(3) 1_555 1_555 1_555 yes
H(21A) C(21) H(21B) 108.95(3) 1_555 1_555 1_555 yes
H(21A) C(21) H(21C) 108.60(3) 1_555 1_555 1_555 yes
H(21B) C(21) H(21C) 108.86(3) 1_555 1_555 1_555 yes
C(124) C(24) H(24A) 114.52(3) 1_555 1_555 1_555 yes
C(124) C(24) H(24B) 114.79(3) 1_555 1_555 1_555 yes
C(124) C(24) H(24C) 106.78(3) 1_555 1_555 1_555 yes
H(24A) C(24) H(24B) 105.05(3) 1_555 1_555 1_555 yes
H(24A) C(24) H(24C) 109.47(3) 1_555 1_555 1_555 yes
H(24B) C(24) H(24C) 105.87(3) 1_555 1_555 1_555 yes
O(3) C(111) C(112) 123.40(3) 1_555 1_555 1_555 yes
CL(2) C(112) C(111) 118.805(18) 1_555 1_555 1_555 yes
CL(2) C(112) C(113) 120.781(19) 1_555 1_555 1_555 yes
C(111) C(112) C(113) 120.39(2) 1_555 1_555 1_555 yes
O(5) C(113) C(112) 121.56(2) 1_555 1_555 1_555 yes
O(5) C(113) C(114) 116.15(2) 1_555 1_555 1_555 yes
C(112) C(113) C(114) 122.28(2) 1_555 1_555 1_555 yes
O(6) C(114) C(113) 115.77(2) 1_555 1_555 1_555 yes
O(6) C(114) C(115) 126.31(3) 1_555 1_555 1_555 yes
C(113) C(114) C(115) 117.91(2) 1_555 1_555 1_555 yes
CL(1) C(115) C(114) 118.670(18) 1_555 1_555 1_555 yes
CL(1) C(115) C(116) 118.339(19) 1_555 1_555 1_555 yes
C(114) C(115) C(116) 122.99(2) 1_555 1_555 1_555 yes
O(2) C(116) C(115) 126.05(3) 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
CL(1) C(115) 1.7319(2) 1_555 1_555 yes
CL(2) C(112) 1.7239(2) 1_555 1_555 yes
O(2) C(116) 1.2443(4) 1_555 1_555 yes
O(3) C(111) 1.2291(4) 1_555 1_555 yes
O(5) C(113) 1.3222(4) 1_555 1_555 yes
O(5) H(5) 0.9888(3) 1_555 1_555 yes
O(6) C(114) 1.2528(4) 1_555 1_555 yes
N(125) C(124) 1.3461(4) 1_555 1_555 yes
N(125) C(126) 1.3531(4) 1_555 1_555 yes
N(125) H(125) 1.0450(3) 1_555 1_555 yes
C(121) C(122) 1.4028(4) 1_555 1_555 yes
C(121) C(126) 1.3856(4) 1_555 1_555 yes
C(121) C(21) 1.4999(5) 1_555 1_555 yes
C(122) C(123) 1.3885(5) 1_555 1_555 yes
C(122) H(122) 1.0940(3) 1_555 1_555 yes
C(123) C(124) 1.3989(4) 1_555 1_555 yes
C(123) H(123) 1.0870(3) 1_555 1_555 yes
C(124) C(24) 1.4912(5) 1_555 1_555 yes
C(126) H(126) 1.0830(3) 1_555 1_555 yes
C(21) H(21A) 1.0910(4) 1_555 1_555 yes
C(21) H(21B) 1.0940(4) 1_555 1_555 yes
C(21) H(21C) 1.0920(4) 1_555 1_555 yes
C(24) H(24A) 1.0910(4) 1_555 1_555 yes
C(24) H(24B) 1.0940(4) 1_555 1_555 yes
C(24) H(24C) 1.0920(4) 1_555 1_555 yes
C(111) C(112) 1.4511(3) 1_555 1_555 yes
C(112) C(113) 1.3609(3) 1_555 1_555 yes
C(113) C(114) 1.5150(3) 1_555 1_555 yes
C(114) C(115) 1.4067(3) 1_555 1_555 yes
C(115) C(116) 1.4099(3) 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(5) O(5) C(113) C(112) 176.27(4) 1_555 1_555 1_555 1_555 yes
H(5) O(5) C(113) C(114) -4.85(2) 1_555 1_555 1_555 1_555 yes
C(124) N(125) C(126) C(121) 0.64(3) 1_555 1_555 1_555 1_555 yes
C(126) N(125) C(124) C(123) -1.13(3) 1_555 1_555 1_555 1_555 yes
C(126) N(125) C(124) C(24) 178.87(5) 1_555 1_555 1_555 1_555 yes
C(124) N(125) C(126) H(126) -177.39(4) 1_555 1_555 1_555 1_555 yes
H(125) N(125) C(124) C(123) 177.75(5) 1_555 1_555 1_555 1_555 yes
H(125) N(125) C(124) C(24) -2.25(3) 1_555 1_555 1_555 1_555 yes
H(125) N(125) C(126) C(121) -178.33(4) 1_555 1_555 1_555 1_555 yes
H(125) N(125) C(126) H(126) 3.65(2) 1_555 1_555 1_555 1_555 yes
C(122) C(121) C(126) N(125) 0.29(3) 1_555 1_555 1_555 1_555 yes
C(126) C(121) C(122) C(123) -0.67(3) 1_555 1_555 1_555 1_555 yes
C(126) C(121) C(122) H(122) 175.44(5) 1_555 1_555 1_555 1_555 yes
C(122) C(121) C(126) H(126) 178.17(5) 1_555 1_555 1_555 1_555 yes
C(21) C(121) C(122) C(123) -179.99(5) 1_555 1_555 1_555 1_555 yes
C(21) C(121) C(122) H(122) -3.88(3) 1_555 1_555 1_555 1_555 yes
C(122) C(121) C(21) H(21A) 172.17(5) 1_555 1_555 1_555 1_555 yes
C(122) C(121) C(21) H(21B) -68.46(3) 1_555 1_555 1_555 1_555 yes
C(122) C(121) C(21) H(21C) 51.93(3) 1_555 1_555 1_555 1_555 yes
C(21) C(121) C(126) N(125) 179.61(5) 1_555 1_555 1_555 1_555 yes
C(21) C(121) C(126) H(126) -2.52(3) 1_555 1_555 1_555 1_555 yes
C(126) C(121) C(21) H(21A) -7.12(3) 1_555 1_555 1_555 1_555 yes
C(126) C(121) C(21) H(21B) 112.26(4) 1_555 1_555 1_555 1_555 yes
C(126) C(121) C(21) H(21C) -127.36(4) 1_555 1_555 1_555 1_555 yes
C(121) C(122) C(123) C(124) 0.18(3) 1_555 1_555 1_555 1_555 yes
C(121) C(122) C(123) H(123) 178.86(5) 1_555 1_555 1_555 1_555 yes
H(122) C(122) C(123) C(124) -176.09(5) 1_555 1_555 1_555 1_555 yes
H(122) C(122) C(123) H(123) 2.59(3) 1_555 1_555 1_555 1_555 yes
C(122) C(123) C(124) N(125) 0.71(3) 1_555 1_555 1_555 1_555 yes
C(122) C(123) C(124) C(24) -179.29(5) 1_555 1_555 1_555 1_555 yes
H(123) C(123) C(124) N(125) -177.89(5) 1_555 1_555 1_555 1_555 yes
H(123) C(123) C(124) C(24) 2.11(3) 1_555 1_555 1_555 1_555 yes
N(125) C(124) C(24) H(24A) 58.09(3) 1_555 1_555 1_555 1_555 yes
N(125) C(124) C(24) H(24B) -63.58(3) 1_555 1_555 1_555 1_555 yes
N(125) C(124) C(24) H(24C) 179.43(4) 1_555 1_555 1_555 1_555 yes
C(123) C(124) C(24) H(24A) -121.91(4) 1_555 1_555 1_555 1_555 yes
C(123) C(124) C(24) H(24B) 116.42(4) 1_555 1_555 1_555 1_555 yes
C(123) C(124) C(24) H(24C) -0.57(3) 1_555 1_555 1_555 1_555 yes
O(3) C(111) C(112) CL(2) -0.21(3) 1_555 1_555 1_555 1_555 yes
O(3) C(111) C(112) C(113) 178.01(4) 1_555 1_555 1_555 1_555 yes
CL(2) C(112) C(113) O(5) -1.39(2) 1_555 1_555 1_555 1_555 yes
CL(2) C(112) C(113) C(114) 179.79(3) 1_555 1_555 1_555 1_555 yes
C(111) C(112) C(113) O(5) -179.58(4) 1_555 1_555 1_555 1_555 yes
C(111) C(112) C(113) C(114) 1.61(2) 1_555 1_555 1_555 1_555 yes
O(5) C(113) C(114) O(6) 0.53(3) 1_555 1_555 1_555 1_555 yes
O(5) C(113) C(114) C(115) -178.44(4) 1_555 1_555 1_555 1_555 yes
C(112) C(113) C(114) O(6) 179.41(4) 1_555 1_555 1_555 1_555 yes
C(112) C(113) C(114) C(115) 0.43(2) 1_555 1_555 1_555 1_555 yes
O(6) C(114) C(115) CL(1) -0.38(3) 1_555 1_555 1_555 1_555 yes
O(6) C(114) C(115) C(116) 179.39(5) 1_555 1_555 1_555 1_555 yes
C(113) C(114) C(115) CL(1) 178.47(3) 1_555 1_555 1_555 1_555 yes
C(113) C(114) C(115) C(116) -1.76(2) 1_555 1_555 1_555 1_555 yes
CL(1) C(115) C(116) O(2) 0.87(3) 1_555 1_555 1_555 1_555 yes
C(114) C(115) C(116) O(2) -178.90(5) 1_555 1_555 1_555 1_555 yes
