#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:12:28 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/56/7225671.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_7225671
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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                96.274(2)
_cell_angle_beta                 91.960(2)
_cell_angle_gamma                90.6090(10)
_cell_formula_units_Z            2
_cell_length_a                   5.0687(2)
_cell_length_b                   11.2561(4)
_cell_length_c                   11.6281(3)
_cell_measurement_reflns_used    13978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.44
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     659.00(4)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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      0.344261E-1
_diffrn_orient_matrix_UB_12      -0.777945E-1
_diffrn_orient_matrix_UB_13      -0.468051E-1
_diffrn_orient_matrix_UB_21      -0.1902439
_diffrn_orient_matrix_UB_22      -0.233391E-1
_diffrn_orient_matrix_UB_23      0.36180E-2
_diffrn_orient_matrix_UB_31      -0.400009E-1
_diffrn_orient_matrix_UB_32      0.372261E-1
_diffrn_orient_matrix_UB_33      -0.727386E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13978
_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        50.66
_diffrn_reflns_theta_max         50.66
_diffrn_reflns_theta_min         2.39
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.5458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.028(8)
_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   1.204
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         12502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.022
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0.00005
_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         0.02
_reflns_number_gt                12202
_reflns_number_total             13978
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6ce01065b3.cif
_cod_data_source_block           1_(2,4)_xd
_cod_depositor_comments
'Adding full bibliography for 7225667--7225698.cif.'
_cod_database_code               7225671
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
CL(1) C(111) Z CL(1) C(116) Y
CL(2) C(114) Z CL(2) C(115) Y
O(2) C(112) Z O(2) C(111) 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(122) X C(121) C(126) Y
C(122) C(123) X C(122) C(121) Y
C(123) C(122) X C(123) C(124) Y
C(124) N(125) X C(124) C(123) Y
C(126) C(121) X C(126) N(125) Y
C(22) H(22B) Z C(22) H(22A) 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(113) X C(114) C(115) Y
C(115) C(116) X C(115) C(114) Y
C(116) C(115) X C(116) C(111) Y
H(121) C(121) X H(121) C(126) Y
H(123) C(123) Z H(123) C(122) Y
H(125) N(125) Z H(125) O(3) Y
H(126) C(126) Z H(126) N(125) Y
H(22A) C(22) Z H(22A) H(22B) Y
H(22B) C(22) Z H(22B) H(22A) Y
H(22C) C(22) Z H(22C) H(22B) Y
H(24A) C(24) Z H(24A) H(24C) Y
H(24B) C(24) Z H(24B) H(24C) Y
H(24C) C(24) Z H(24C) H(24A) 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) 7.25(2) 0 0.075(9) 0.021(9) -0.035(9) -0.114(13) 0.003(11) -0.021(12)
-0.011(12) 0.027(11) 0.053(8) -0.018(7) -0.021(8) -0.001(7) 0.002(8) -0.008(7)
0.012(7) 0.067(11) -0.027(10) -0.005(10) 0.003(10) -0.015(10) -0.012(10)
-0.009(10) -0.005(9) 0.020(10) 0.990085 1 1 1 1 1
Cl(2) 7.20(2) 0 0.023(9) 0.026(9) -0.022(9) -0.124(13) 0.003(12) 0.031(12)
-0.014(11) -0.020(11) 0.063(8) 0.000(7) -0.014(8) 0.000(7) -0.046(7) 0.075(7)
-0.025(7) 0.061(11) -0.021(10) 0.006(10) -0.012(11) 0.013(11) -0.013(10)
0.007(10) -0.018(10) -0.016(10) 0.990085 1 1 1 1 1
O(2) 6.074(13) 0 0.025(7) 0.024(7) -0.069(7) -0.026(8) 0.003(7) -0.003(7)
-0.083(7) -0.008(7) 0.033(6) -0.014(6) -0.006(6) 0.025(6) 0.007(6) -0.002(6)
0.019(6) 0 0 0 0 0 0 0 0 0 0.994251 1.006852 1.006852 1.006852 1.006852
1.006852
O(3) 6.075(14) 0 -0.022(7) -0.027(7) -0.052(7) 0.008(8) 0.009(7) 0.011(7)
-0.103(8) -0.070(8) 0.016(7) 0.010(6) 0.013(6) 0.018(6) 0.013(7) 0.027(7)
-0.014(7) 0 0 0 0 0 0 0 0 0 0.994251 1.006852 1.006852 1.006852 1.006852
1.006852
O(5) 5.971(16) 0 0.006(7) -0.067(7) -0.037(8) 0.011(8) -0.005(7) 0.035(7)
0.025(7) -0.002(7) 0.088(7) 0.009(6) -0.037(6) 0.019(6) 0.002(6) -0.008(6)
-0.009(6) 0 0 0 0 0 0 0 0 0 0.996266 1.020751 1.020751 1.020751 1.020751
1.020751
O(6) 6.123(14) 0 -0.004(8) 0.017(7) -0.053(7) -0.002(8) 0.001(8) 0.015(7)
-0.090(8) 0.013(8) 0.000(7) -0.002(7) -0.012(6) 0.012(7) -0.003(7) -0.027(7)
0.012(7) 0 0 0 0 0 0 0 0 0 0.994251 1.006852 1.006852 1.006852 1.006852
1.006852
N(125) 4.969(19) 0 -0.019(8) -0.012(9) 0.000(7) -0.111(8) -0.009(7) 0.015(7)
-0.005(8) 0.003(8) 0.004(8) 0.007(8) 0.012(8) -0.006(8) 0.001(8) 0.207(8)
0.008(9) 0 0 0 0 0 0 0 0 0 0.997002 0.946391 0.946391 0.946391 0.946391
0.946391
C(121) 4.22(2) 0 -0.033(11) -0.041(10) 0.000(9) -0.195(9) 0.009(9) 0.011(8)
-0.044(10) 0.056(10) -0.007(11) 0.022(11) 0.030(10) 0.011(11) -0.004(11)
0.261(11) -0.001(12) 0 0 0 0 0 0 0 0 0 0.991983 0.974672 0.974672 0.974672
0.974672 0.974672
C(122) 4.04(2) 0 -0.008(10) 0.031(10) 0.006(9) -0.231(9) 0.011(9) 0.001(9)
0.001(10) 0.001(10) -0.005(11) 0.032(10) 0.023(10) 0.001(11) 0.007(11)
0.261(11) 0.019(12) 0 0 0 0 0 0 0 0 0 0.991983 0.974672 0.974672 0.974672
0.974672 0.974672
C(123) 4.17(3) 0 0.015(11) -0.032(11) 0.003(10) -0.191(10) 0.005(9) 0.027(9)
0.009(10) 0.024(9) 0.015(11) 0.021(10) 0.053(10) -0.004(10) -0.011(11)
0.290(11) -0.038(11) 0 0 0 0 0 0 0 0 0 0.991983 0.974672 0.974672 0.974672
0.974672 0.974672
C(124) 4.01(2) 0 -0.036(10) 0.030(10) -0.012(9) -0.200(9) -0.006(9) 0.007(8)
-0.051(9) -0.002(10) -0.012(10) 0.011(10) 0.018(9) -0.013(11) 0.008(10)
0.279(11) 0.015(12) 0 0 0 0 0 0 0 0 0 0.991983 0.974672 0.974672 0.974672
0.974672 0.974672
C(126) 4.14(2) 0 0.020(10) -0.050(10) -0.007(9) -0.231(9) 0.008(9) -0.001(9)
0.024(9) 0.053(9) 0.003(11) 0.041(10) 0.034(10) 0.007(10) -0.010(11) 0.293(11)
-0.022(11) 0 0 0 0 0 0 0 0 0 0.991983 0.974672 0.974672 0.974672 0.974672
0.974672
C(22) 3.96(4) 0 -0.029(10) 0.000(10) 0.008(9) -0.014(9) 0.024(9) 0.000(9)
-0.011(9) 0.018(9) 0.176(11) 0.001(10) -0.038(10) -0.025(10) 0.027(10)
-0.026(11) -0.174(11) 0 0 0 0 0 0 0 0 0 0.992607 0.986478 0.986478 0.986478
0.986478 0.986478
C(24) 4.02(4) 0 -0.031(10) 0.012(10) 0.035(9) 0.015(9) -0.001(9) -0.013(9)
-0.036(8) 0.033(9) 0.182(12) -0.028(10) 0.027(10) 0.015(10) 0.012(10)
-0.029(11) -0.179(11) 0 0 0 0 0 0 0 0 0 0.992607 0.986478 0.986478 0.986478
0.986478 0.986478
C(111) 4.09(2) 0 0.049(11) 0.080(10) 0.020(9) -0.072(9) 0.000(9) 0.006(8)
0.028(9) -0.061(9) 0.004(11) 0.006(10) 0.035(10) -0.001(10) 0.019(10) 0.217(11)
0.030(11) 0 0 0 0 0 0 0 0 0 0.991946 0.975576 0.975576 0.975576 0.975576
0.975576
C(112) 4.08(2) 0 -0.063(10) -0.021(10) -0.023(9) -0.250(9) 0.017(9) 0.005(8)
-0.065(10) 0.010(9) 0.007(10) -0.011(10) 0.038(10) 0.003(10) -0.009(10)
0.285(11) 0.021(12) 0 0 0 0 0 0 0 0 0 0.991946 0.975576 0.975576 0.975576
0.975576 0.975576
C(113) 4.12(2) 0 -0.041(10) -0.068(9) -0.024(9) -0.260(9) -0.001(9) 0.002(9)
-0.048(9) 0.055(9) 0.012(11) -0.004(10) -0.011(10) -0.011(10) 0.002(10)
0.314(11) 0.017(12) 0 0 0 0 0 0 0 0 0 0.991946 0.975576 0.975576 0.975576
0.975576 0.975576
C(114) 4.09(2) 0 0.039(10) 0.082(10) 0.000(9) -0.089(9) -0.008(9) 0.016(9)
0.007(9) -0.061(10) -0.012(11) 0.008(10) 0.047(10) -0.012(10) -0.005(10)
0.214(11) 0.030(12) 0 0 0 0 0 0 0 0 0 0.991946 0.975576 0.975576 0.975576
0.975576 0.975576
C(115) 4.10(3) 0 0.002(10) 0.043(10) 0.009(9) -0.203(9) 0.001(9) 0.001(9)
-0.011(10) -0.077(9) -0.009(11) 0.003(10) 0.064(10) 0.013(10) 0.002(10)
0.284(11) 0.062(12) 0 0 0 0 0 0 0 0 0 0.991946 0.975576 0.975576 0.975576
0.975576 0.975576
C(116) 4.10(2) 0 -0.049(10) -0.033(10) -0.012(9) -0.234(9) 0.008(9) -0.020(9)
-0.093(10) 0.011(9) -0.005(11) -0.011(10) 0.003(10) 0.015(10) -0.010(10)
0.302(11) 0.035(12) 0 0 0 0 0 0 0 0 0 0.991946 0.975576 0.975576 0.975576
0.975576 0.975576
H(121) 0.777(9) 0 0.047(6) -0.036(6) 0.078(7) 0.023(9) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.207123 1.207123 1.207123 1.207123 1.207123 1.207123
H(123) 0.777(9) 0 0.047(6) -0.036(6) 0.078(7) 0.023(9) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.207123 1.207123 1.207123 1.207123 1.207123 1.207123
H(125) 0.683(13) 0 0.019(9) 0.013(10) 0.120(11) 0.165(15) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.207123 1.207123 1.207123 1.207123 1.207123 1.207123
H(126) 0.777(9) 0 0.047(6) -0.036(6) 0.078(7) 0.023(9) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.207123 1.207123 1.207123 1.207123 1.207123 1.207123
H(22A) 0.924(11) 0 0.040(7) 0.001(7) 0.149(8) 0.097(11) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.193775 1.193775 1.193775 1.193775 1.193775 1.193775
H(22B) 0.924(11) 0 0.040(7) 0.001(7) 0.149(8) 0.097(11) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.193775 1.193775 1.193775 1.193775 1.193775 1.193775
H(22C) 0.924(11) 0 0.040(7) 0.001(7) 0.149(8) 0.097(11) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.193775 1.193775 1.193775 1.193775 1.193775 1.193775
H(24A) 0.898(11) 0 -0.003(7) 0.021(7) 0.138(8) 0.083(11) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.193775 1.193775 1.193775 1.193775 1.193775 1.193775
H(24B) 0.898(11) 0 -0.003(7) 0.021(7) 0.138(8) 0.083(11) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.193775 1.193775 1.193775 1.193775 1.193775 1.193775
H(24C) 0.898(11) 0 -0.003(7) 0.021(7) 0.138(8) 0.083(11) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.193775 1.193775 1.193775 1.193775 1.193775 1.193775
H(5) 0.724(15) 0 0.002(10) -0.028(10) 0.200(11) 0.138(16) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.208528 1.208528 1.208528 1.208528 1.208528 1.208528
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 0.644613(10) 0.890468(4) 0.089352(4) 0.014 Uani 1 2
Cl(2) Cl -0.229714(10) 0.573322(5) 0.295077(5) 0.016 Uani 1 2
O(2) O 0.27070(4) 0.967959(19) 0.27826(2) 0.016 Uani 1 2
O(3) O -0.10167(5) 0.83173(2) 0.35957(2) 0.016 Uani 1 2
O(5) O 0.15885(5) 0.495754(18) 0.11477(2) 0.015 Uani 1 2
O(6) O 0.49860(6) 0.63396(2) 0.02151(2) 0.017 Uani 1 2
N(125) N -0.15005(4) 1.107962(17) 0.323233(16) 0.012 Uani 1 2
C(121) C -0.46892(4) 1.20011(2) 0.446553(18) 0.014 Uani 1 2
C(122) C -0.53273(4) 1.277393(18) 0.363017(18) 0.013 Uani 1 2
C(123) C -0.39948(4) 1.265148(19) 0.259249(18) 0.014 Uani 1 2
C(124) C -0.20351(4) 1.180166(18) 0.240471(17) 0.012 Uani 1 2
C(126) C -0.27863(4) 1.114913(19) 0.423401(18) 0.014 Uani 1 2
C(22) C -0.73754(5) 1.37176(2) 0.38496(2) 0.018 Uani 1 2
C(24) C -0.04693(5) 1.16700(2) 0.13312(2) 0.016 Uani 1 2
C(111) C 0.40717(4) 0.806297(16) 0.148231(16) 0.011 Uani 1 2
C(112) C 0.25177(4) 0.860874(16) 0.235467(16) 0.011 Uani 1 2
C(113) C 0.03601(4) 0.783969(17) 0.283714(16) 0.012 Uani 1 2
C(114) C 0.00897(4) 0.658518(17) 0.238583(17) 0.012 Uani 1 2
C(115) C 0.16996(4) 0.610173(16) 0.155272(16) 0.012 Uani 1 2
C(116) C 0.37412(4) 0.685337(16) 0.102610(16) 0.012 Uani 1 2
H(121) H -0.563897 1.20287 0.529386 0.031 Uani 1 2
H(123) H -0.440376 1.327916 0.195714 0.032 Uani 1 2
H(125) H 0.002559 1.044209 0.311266 0.025 Uani 1 2
H(126) H -0.231153 1.047205 0.480281 0.033 Uani 1 2
H(22A) H -0.832426 1.392281 0.304571 0.051 Uani 1 2
H(22B) H -0.647237 1.452977 0.427713 0.055 Uani 1 2
H(22C) H -0.886522 1.340236 0.440061 0.049 Uani 1 2
H(24A) H 0.117841 1.107249 0.140609 0.045 Uani 1 2
H(24B) H -0.169827 1.129828 0.059298 0.044 Uani 1 2
H(24C) H 0.02054 1.25512 0.115625 0.046 Uani 1 2
H(5) H 0.296271 0.482369 0.056322 0.029 Uani 1 2
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(115) O(5) H(5) 107.36(2) 1_555 1_555 1_555 yes
C(124) N(125) C(126) 122.620(18) 1_555 1_555 1_555 yes
C(124) N(125) H(125) 119.540(18) 1_555 1_555 1_555 yes
C(126) N(125) H(125) 117.819(18) 1_555 1_555 1_555 yes
C(122) C(121) C(126) 119.143(18) 1_555 1_555 1_555 yes
C(122) C(121) H(121) 123.384(19) 1_555 1_555 1_555 yes
C(126) C(121) H(121) 117.47(2) 1_555 1_555 1_555 yes
C(121) C(122) C(123) 118.481(18) 1_555 1_555 1_555 yes
C(121) C(122) C(22) 120.865(19) 1_555 1_555 1_555 yes
C(123) C(122) C(22) 120.65(2) 1_555 1_555 1_555 yes
C(122) C(123) C(124) 120.624(19) 1_555 1_555 1_555 yes
C(122) C(123) H(123) 118.949(19) 1_555 1_555 1_555 yes
C(124) C(123) H(123) 120.254(19) 1_555 1_555 1_555 yes
N(125) C(124) C(123) 118.589(18) 1_555 1_555 1_555 yes
N(125) C(124) C(24) 118.677(19) 1_555 1_555 1_555 yes
C(123) C(124) C(24) 122.726(19) 1_555 1_555 1_555 yes
N(125) C(126) C(121) 120.498(19) 1_555 1_555 1_555 yes
N(125) C(126) H(126) 116.111(19) 1_555 1_555 1_555 yes
C(121) C(126) H(126) 123.294(19) 1_555 1_555 1_555 yes
C(122) C(22) H(22A) 111.13(2) 1_555 1_555 1_555 yes
C(122) C(22) H(22B) 110.11(2) 1_555 1_555 1_555 yes
C(122) C(22) H(22C) 109.30(2) 1_555 1_555 1_555 yes
H(22A) C(22) H(22B) 108.21(2) 1_555 1_555 1_555 yes
H(22A) C(22) H(22C) 108.97(2) 1_555 1_555 1_555 yes
H(22B) C(22) H(22C) 109.08(2) 1_555 1_555 1_555 yes
C(124) C(24) H(24A) 111.83(2) 1_555 1_555 1_555 yes
C(124) C(24) H(24B) 110.431(19) 1_555 1_555 1_555 yes
C(124) C(24) H(24C) 108.723(19) 1_555 1_555 1_555 yes
H(24A) C(24) H(24B) 107.13(2) 1_555 1_555 1_555 yes
H(24A) C(24) H(24C) 111.11(2) 1_555 1_555 1_555 yes
H(24B) C(24) H(24C) 107.53(2) 1_555 1_555 1_555 yes
CL(1) C(111) C(112) 119.205(14) 1_555 1_555 1_555 yes
CL(1) C(111) C(116) 117.790(14) 1_555 1_555 1_555 yes
C(112) C(111) C(116) 122.973(17) 1_555 1_555 1_555 yes
O(2) C(112) C(111) 125.65(2) 1_555 1_555 1_555 yes
O(3) C(113) C(114) 123.26(2) 1_555 1_555 1_555 yes
CL(2) C(114) C(113) 118.096(14) 1_555 1_555 1_555 yes
CL(2) C(114) C(115) 121.341(15) 1_555 1_555 1_555 yes
C(113) C(114) C(115) 120.559(17) 1_555 1_555 1_555 yes
O(5) C(115) C(114) 122.617(19) 1_555 1_555 1_555 yes
O(5) C(115) C(116) 115.783(17) 1_555 1_555 1_555 yes
C(114) C(115) C(116) 121.600(16) 1_555 1_555 1_555 yes
O(6) C(116) C(111) 125.54(2) 1_555 1_555 1_555 yes
O(6) C(116) C(115) 116.302(19) 1_555 1_555 1_555 yes
C(111) C(116) C(115) 118.162(15) 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(111) 1.72881(19) 1_555 1_555 yes
CL(2) C(114) 1.72693(19) 1_555 1_555 yes
O(2) C(112) 1.2541(3) 1_555 1_555 yes
O(3) C(113) 1.2249(3) 1_555 1_555 yes
O(5) C(115) 1.3220(3) 1_555 1_555 yes
O(5) H(5) 0.9910(2) 1_555 1_555 yes
O(6) C(116) 1.2454(3) 1_555 1_555 yes
N(125) C(124) 1.3483(3) 1_555 1_555 yes
N(125) C(126) 1.3493(3) 1_555 1_555 yes
N(125) H(125) 1.06300(19) 1_555 1_555 yes
C(121) C(122) 1.4050(3) 1_555 1_555 yes
C(121) C(126) 1.3796(3) 1_555 1_555 yes
C(121) H(121) 1.0890(2) 1_555 1_555 yes
C(122) C(123) 1.3973(3) 1_555 1_555 yes
C(122) C(22) 1.5012(3) 1_555 1_555 yes
C(123) C(124) 1.3924(3) 1_555 1_555 yes
C(123) H(123) 1.0930(2) 1_555 1_555 yes
C(124) C(24) 1.4967(3) 1_555 1_555 yes
C(126) H(126) 1.0860(2) 1_555 1_555 yes
C(22) H(22A) 1.0850(3) 1_555 1_555 yes
C(22) H(22B) 1.0810(3) 1_555 1_555 yes
C(22) H(22C) 1.0880(3) 1_555 1_555 yes
C(24) H(24A) 1.0850(3) 1_555 1_555 yes
C(24) H(24B) 1.0860(2) 1_555 1_555 yes
C(24) H(24C) 1.0880(2) 1_555 1_555 yes
C(111) C(112) 1.3984(2) 1_555 1_555 yes
C(111) C(116) 1.4123(3) 1_555 1_555 yes
C(113) C(114) 1.4551(3) 1_555 1_555 yes
C(114) C(115) 1.3597(3) 1_555 1_555 yes
C(115) C(116) 1.5165(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(115) C(114) -179.14(3) 1_555 1_555 1_555 1_555 yes
H(5) O(5) C(115) C(116) 1.065(17) 1_555 1_555 1_555 1_555 yes
C(124) N(125) C(126) C(121) -1.73(2) 1_555 1_555 1_555 1_555 yes
C(126) N(125) C(124) C(123) -0.06(2) 1_555 1_555 1_555 1_555 yes
C(126) N(125) C(124) C(24) 178.96(3) 1_555 1_555 1_555 1_555 yes
C(124) N(125) C(126) H(126) 174.80(3) 1_555 1_555 1_555 1_555 yes
H(125) N(125) C(124) C(123) -178.33(3) 1_555 1_555 1_555 1_555 yes
H(125) N(125) C(124) C(24) 0.694(18) 1_555 1_555 1_555 1_555 yes
H(125) N(125) C(126) C(121) 176.57(3) 1_555 1_555 1_555 1_555 yes
H(125) N(125) C(126) H(126) -6.901(17) 1_555 1_555 1_555 1_555 yes
C(122) C(121) C(126) N(125) 1.84(2) 1_555 1_555 1_555 1_555 yes
C(126) C(121) C(122) C(123) -0.22(2) 1_555 1_555 1_555 1_555 yes
C(126) C(121) C(122) C(22) -179.67(3) 1_555 1_555 1_555 1_555 yes
C(122) C(121) C(126) H(126) -174.44(3) 1_555 1_555 1_555 1_555 yes
H(121) C(121) C(122) C(123) -179.48(3) 1_555 1_555 1_555 1_555 yes
H(121) C(121) C(122) C(22) 1.06(2) 1_555 1_555 1_555 1_555 yes
H(121) C(121) C(126) N(125) -178.85(3) 1_555 1_555 1_555 1_555 yes
H(121) C(121) C(126) H(126) 4.874(19) 1_555 1_555 1_555 1_555 yes
C(121) C(122) C(123) C(124) -1.55(2) 1_555 1_555 1_555 1_555 yes
C(121) C(122) C(123) H(123) -176.80(3) 1_555 1_555 1_555 1_555 yes
C(121) C(122) C(22) H(22A) -151.71(3) 1_555 1_555 1_555 1_555 yes
C(121) C(122) C(22) H(22B) 88.40(3) 1_555 1_555 1_555 1_555 yes
C(121) C(122) C(22) H(22C) -31.41(2) 1_555 1_555 1_555 1_555 yes
C(22) C(122) C(123) C(124) 177.91(3) 1_555 1_555 1_555 1_555 yes
C(22) C(122) C(123) H(123) 2.660(19) 1_555 1_555 1_555 1_555 yes
C(123) C(122) C(22) H(22A) 28.84(2) 1_555 1_555 1_555 1_555 yes
C(123) C(122) C(22) H(22B) -91.05(3) 1_555 1_555 1_555 1_555 yes
C(123) C(122) C(22) H(22C) 149.14(3) 1_555 1_555 1_555 1_555 yes
C(122) C(123) C(124) N(125) 1.713(19) 1_555 1_555 1_555 1_555 yes
C(122) C(123) C(124) C(24) -177.27(3) 1_555 1_555 1_555 1_555 yes
H(123) C(123) C(124) N(125) 176.90(3) 1_555 1_555 1_555 1_555 yes
H(123) C(123) C(124) C(24) -2.086(19) 1_555 1_555 1_555 1_555 yes
N(125) C(124) C(24) H(24A) -8.901(19) 1_555 1_555 1_555 1_555 yes
N(125) C(124) C(24) H(24B) 110.29(3) 1_555 1_555 1_555 1_555 yes
N(125) C(124) C(24) H(24C) -131.96(3) 1_555 1_555 1_555 1_555 yes
C(123) C(124) C(24) H(24A) 170.08(3) 1_555 1_555 1_555 1_555 yes
C(123) C(124) C(24) H(24B) -70.72(2) 1_555 1_555 1_555 1_555 yes
C(123) C(124) C(24) H(24C) 47.03(2) 1_555 1_555 1_555 1_555 yes
CL(1) C(111) C(112) O(2) -1.327(18) 1_555 1_555 1_555 1_555 yes
CL(1) C(111) C(116) O(6) -1.42(2) 1_555 1_555 1_555 1_555 yes
CL(1) C(111) C(116) C(115) 178.84(2) 1_555 1_555 1_555 1_555 yes
C(116) C(111) C(112) O(2) -179.24(3) 1_555 1_555 1_555 1_555 yes
C(112) C(111) C(116) O(6) 176.52(3) 1_555 1_555 1_555 1_555 yes
C(112) C(111) C(116) C(115) -3.214(17) 1_555 1_555 1_555 1_555 yes
O(3) C(113) C(114) CL(2) 0.066(19) 1_555 1_555 1_555 1_555 yes
O(3) C(113) C(114) C(115) -179.18(3) 1_555 1_555 1_555 1_555 yes
CL(2) C(114) C(115) O(5) -1.738(17) 1_555 1_555 1_555 1_555 yes
CL(2) C(114) C(115) C(116) 178.04(3) 1_555 1_555 1_555 1_555 yes
C(113) C(114) C(115) O(5) 177.48(3) 1_555 1_555 1_555 1_555 yes
C(113) C(114) C(115) C(116) -2.736(17) 1_555 1_555 1_555 1_555 yes
O(5) C(115) C(116) O(6) 4.55(2) 1_555 1_555 1_555 1_555 yes
O(5) C(115) C(116) C(111) -175.69(3) 1_555 1_555 1_555 1_555 yes
C(114) C(115) C(116) O(6) -175.24(3) 1_555 1_555 1_555 1_555 yes
C(114) C(115) C(116) C(111) 4.520(18) 1_555 1_555 1_555 1_555 yes
