#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:12:28 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/56/7225681.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_7225681
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                93.526(2)
_cell_angle_beta                 104.359(2)
_cell_angle_gamma                110.821(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0071(3)
_cell_length_b                   9.0326(3)
_cell_length_c                   9.0768(3)
_cell_measurement_reflns_used    14002
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.52
_cell_measurement_theta_min      1
_cell_measurement_wavelength     0.71073
_cell_volume                     659.48(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 0.988
_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      0.215013E-1
_diffrn_orient_matrix_UB_12      -0.1012639
_diffrn_orient_matrix_UB_13      -0.8928E-3
_diffrn_orient_matrix_UB_21      -0.595806E-1
_diffrn_orient_matrix_UB_22      -0.314661E-1
_diffrn_orient_matrix_UB_23      0.796033E-1
_diffrn_orient_matrix_UB_31      -0.1067006
_diffrn_orient_matrix_UB_32      -0.563804E-1
_diffrn_orient_matrix_UB_33      -0.834197E-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  0.0311
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62289
_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        50.52
_diffrn_reflns_theta_max         50.52
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7496
_exptl_absorpt_correction_T_min  0.5290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.024(7)
_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   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         11968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.018
_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         0.02
_reflns_number_gt                11621
_reflns_number_total             14002
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6ce01065b3.cif
_cod_data_source_block           1_(2,6)_xd
_cod_depositor_comments
'Adding full bibliography for 7225667--7225698.cif.'
_cod_database_code               7225681
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(112) Y
CL(2) C(114) Z CL(2) C(115) Y
O(3) C(113) Z O(3) C(114) Y
O(2) C(112) Z O(2) 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(124) X N(125) C(126) 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) N(125) X C(126) C(121) Y
C(24) H(24A) Z C(24) H(24B) Y
C(26) H(26C) Z C(26) H(26B) Y
C(111) C(112) X C(111) C(116) Y
C(112) C(116) 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(121) C(121) Z H(121) C(126) Y
H(122) C(122) Z H(122) C(121) Y
H(123) C(123) Z H(123) C(124) Y
H(125) N(125) Z H(125) O(2) Y
H(24A) C(24) Z H(24A) H(24B) Y
H(24B) C(24) Z H(24B) H(24A) Y
H(24C) C(24) Z H(24C) H(24B) Y
H(26A) C(26) Z H(26A) H(26B) Y
H(26B) C(26) Z H(26B) H(26C) Y
H(26C) C(26) Z H(26C) H(26B) 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) 7.20(2) 0 0.005(9) -0.017(9) -0.017(9) -0.175(13) 0.066(12) -0.069(13)
-0.039(12) 0.011(12) 0.092(8) -0.013(8) -0.015(8) -0.005(7) 0.004(7) 0.006(7)
0.004(7) 0.051(12) 0.015(10) -0.006(10) 0.031(11) 0.008(11) -0.013(11)
-0.012(10) -0.021(10) -0.009(10) 1.005075 1 1 1 1 1
Cl(2) 7.20(2) 0 0.048(10) -0.014(9) -0.008(10) -0.143(13) -0.052(12) -0.063(12)
-0.042(13) 0.003(12) 0.081(8) -0.002(8) 0.018(8) 0.035(8) 0.020(8) -0.048(8)
0.030(8) 0.043(12) -0.005(11) 0.006(11) 0.033(11) 0.004(12) 0.012(11)
-0.018(11) -0.005(11) 0.021(11) 1.005075 1 1 1 1 1
O(3) 6.095(14) 0 0.022(8) 0.016(8) -0.064(8) 0.007(9) -0.009(8) 0.003(8)
-0.126(8) 0.012(8) 0.014(8) -0.001(8) -0.018(8) 0.015(7) -0.009(7) 0.016(7)
-0.007(7) 0 0 0 0 0 0 0 0 0 0.99506 0.963494 0.963494 0.963494 0.963494
0.963494
O(2) 6.129(13) 0 0.018(7) 0.014(7) -0.054(8) -0.011(8) -0.001(7) 0.006(7)
-0.030(7) -0.092(7) 0.024(7) -0.007(7) 0.000(7) 0.017(7) 0.013(7) -0.006(6)
0.012(6) 0 0 0 0 0 0 0 0 0 0.99506 0.963494 0.963494 0.963494 0.963494 0.963494
O(5) 6.062(17) 0 -0.009(7) -0.071(7) -0.062(9) -0.020(9) 0.016(8) 0.012(8)
0.019(8) 0.009(7) 0.069(8) -0.017(7) -0.012(7) 0.033(7) 0.007(7) -0.002(7)
-0.013(6) 0 0 0 0 0 0 0 0 0 0.996698 1.005727 1.005727 1.005727 1.005727
1.005727
O(6) 6.087(14) 0 -0.002(8) 0.022(8) -0.065(8) -0.011(9) -0.017(8) -0.004(8)
-0.105(8) -0.034(8) 0.020(8) -0.005(7) 0.000(7) 0.008(7) 0.010(7) -0.004(7)
0.009(7) 0 0 0 0 0 0 0 0 0 0.99506 0.963494 0.963494 0.963494 0.963494 0.963494
N(125) 5.03(2) 0 -0.001(8) -0.022(9) -0.017(7) -0.094(8) 0.014(8) -0.015(7)
-0.003(8) 0.023(8) 0.007(8) 0.002(8) 0.018(8) -0.002(8) -0.002(8) 0.200(8)
0.015(9) 0 0 0 0 0 0 0 0 0 0.997805 0.960413 0.960413 0.960413 0.960413
0.960413
C(121) 4.06(3) 0 0.025(12) 0.003(11) -0.015(10) -0.157(10) -0.018(10) -0.017(9)
0.003(10) -0.007(10) -0.020(12) 0.011(11) 0.045(10) -0.009(11) -0.001(11)
0.239(11) -0.020(12) 0 0 0 0 0 0 0 0 0 1.001522 0.983311 0.983311 0.983311
0.983311 0.983311
C(122) 4.03(3) 0 -0.001(11) 0.043(11) -0.007(11) -0.220(11) -0.001(10)
0.001(10) 0.001(11) 0.002(11) 0.011(12) 0.029(12) -0.005(11) 0.001(11)
0.005(11) 0.243(11) -0.010(12) 0 0 0 0 0 0 0 0 0 1.001522 0.983311 0.983311
0.983311 0.983311 0.983311
C(123) 4.11(3) 0 0.013(11) 0.007(11) -0.017(10) -0.181(10) -0.025(10) -0.008(9)
-0.004(10) 0.004(10) -0.010(11) 0.009(11) 0.017(10) 0.006(11) 0.008(11)
0.256(11) 0.008(11) 0 0 0 0 0 0 0 0 0 1.001522 0.983311 0.983311 0.983311
0.983311 0.983311
C(124) 4.01(2) 0 -0.060(10) 0.029(10) -0.014(9) -0.193(9) 0.017(9) 0.005(9)
-0.045(10) -0.021(9) 0.004(11) -0.012(10) 0.023(10) 0.010(10) 0.004(10)
0.283(11) 0.012(11) 0 0 0 0 0 0 0 0 0 1.001522 0.983311 0.983311 0.983311
0.983311 0.983311
C(126) 4.04(2) 0 -0.050(10) 0.037(10) 0.004(9) -0.205(10) 0.017(9) 0.003(9)
-0.059(10) -0.037(10) -0.003(11) -0.003(10) 0.008(10) -0.002(10) -0.012(10)
0.285(11) -0.001(12) 0 0 0 0 0 0 0 0 0 1.001522 0.983311 0.983311 0.983311
0.983311 0.983311
C(24) 4.22(4) 0 0.056(11) 0.029(10) 0.042(10) 0.005(10) -0.016(10) 0.001(10)
-0.020(9) -0.061(10) 0.179(13) -0.017(12) 0.002(10) -0.017(10) -0.045(11)
0.054(10) -0.207(11) 0 0 0 0 0 0 0 0 0 0.993316 0.946598 0.946598 0.946598
0.946598 0.946598
C(26) 4.27(4) 0 0.087(12) 0.039(11) 0.031(10) -0.035(10) -0.003(10) -0.041(10)
-0.015(10) -0.036(10) 0.144(12) 0.042(12) -0.019(11) -0.045(11) -0.115(11)
-0.022(11) -0.193(11) 0 0 0 0 0 0 0 0 0 0.993316 0.946598 0.946598 0.946598
0.946598 0.946598
C(111) 4.14(2) 0 0.036(10) 0.057(10) 0.004(9) -0.079(9) -0.003(9) 0.025(9)
0.038(9) -0.060(10) -0.018(10) 0.017(10) 0.037(10) -0.024(10) -0.009(10)
0.236(11) 0.038(12) 0 0 0 0 0 0 0 0 0 0.999535 0.975545 0.975545 0.975545
0.975545 0.975545
C(112) 4.07(2) 0 -0.028(10) 0.048(10) 0.008(9) -0.241(9) 0.008(9) -0.041(9)
0.072(10) -0.045(10) 0.002(11) 0.019(10) 0.006(9) 0.009(10) 0.019(10)
-0.053(12) 0.289(11) 0 0 0 0 0 0 0 0 0 0.999535 0.975545 0.975545 0.975545
0.975545 0.975545
C(113) 4.06(2) 0 -0.041(10) -0.065(10) -0.001(9) -0.276(9) -0.003(9) 0.012(9)
-0.084(10) 0.064(10) -0.001(11) -0.002(10) 0.004(10) -0.008(10) -0.002(11)
0.308(12) -0.007(12) 0 0 0 0 0 0 0 0 0 0.999535 0.975545 0.975545 0.975545
0.975545 0.975545
C(114) 4.14(2) 0 0.050(11) 0.037(10) 0.015(9) -0.098(9) 0.005(9) -0.022(9)
0.048(10) -0.054(10) 0.005(11) 0.030(10) 0.025(10) -0.003(11) 0.013(11)
0.225(11) 0.009(12) 0 0 0 0 0 0 0 0 0 0.999535 0.975545 0.975545 0.975545
0.975545 0.975545
C(115) 4.05(2) 0 -0.009(10) 0.061(11) -0.005(9) -0.197(9) -0.019(9) -0.010(9)
-0.029(10) -0.041(10) -0.002(11) -0.002(10) 0.051(10) 0.002(11) 0.006(11)
0.286(12) 0.082(12) 0 0 0 0 0 0 0 0 0 0.999535 0.975545 0.975545 0.975545
0.975545 0.975545
C(116) 4.00(2) 0 -0.054(11) -0.054(10) -0.013(9) -0.248(10) 0.002(9) 0.000(9)
-0.087(10) 0.019(10) -0.030(10) -0.025(10) 0.022(10) 0.009(11) -0.020(11)
0.303(12) 0.000(12) 0 0 0 0 0 0 0 0 0 0.999535 0.975545 0.975545 0.975545
0.975545 0.975545
H(121) 0.847(10) 0 0.010(7) -0.012(6) 0.151(8) 0.073(10) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.189477 1.189477 1.189477 1.189477 1.189477 1.189477
H(122) 0.847(10) 0 0.010(7) -0.012(6) 0.151(8) 0.073(10) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.189477 1.189477 1.189477 1.189477 1.189477 1.189477
H(123) 0.847(10) 0 0.010(7) -0.012(6) 0.151(8) 0.073(10) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.189477 1.189477 1.189477 1.189477 1.189477 1.189477
H(125) 0.746(14) 0 0.009(10) -0.025(10) 0.147(11) 0.160(17) 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 1.189477 1.189477 1.189477 1.189477 1.189477 1.189477
H(24A) 0.862(11) 0 0.019(7) 0.011(7) 0.132(8) 0.021(11) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.170307 1.170307 1.170307 1.170307 1.170307 1.170307
H(24B) 0.862(11) 0 0.019(7) 0.011(7) 0.132(8) 0.021(11) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.170307 1.170307 1.170307 1.170307 1.170307 1.170307
H(24C) 0.862(11) 0 0.019(7) 0.011(7) 0.132(8) 0.021(11) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.170307 1.170307 1.170307 1.170307 1.170307 1.170307
H(26A) 0.786(11) 0 -0.006(7) -0.041(7) 0.137(8) 0.014(10) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.170307 1.170307 1.170307 1.170307 1.170307 1.170307
H(26B) 0.786(11) 0 -0.006(7) -0.041(7) 0.137(8) 0.014(10) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.170307 1.170307 1.170307 1.170307 1.170307 1.170307
H(26C) 0.786(11) 0 -0.006(7) -0.041(7) 0.137(8) 0.014(10) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.170307 1.170307 1.170307 1.170307 1.170307 1.170307
H(5) 0.759(15) 0 0.026(10) 0.028(10) 0.213(13) 0.103(18) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.191563 1.191563 1.191563 1.191563 1.191563 1.191563
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 0.059860(8) 0.848554(7) 0.416495(7) 0.014 Uani 1 2
Cl(2) Cl 0.292218(10) 0.262255(8) 0.419767(8) 0.019 Uani 1 2
O(3) O 0.33002(4) 0.49423(4) 0.68737(3) 0.017 Uani 1 2
O(2) O 0.20902(3) 0.72761(3) 0.69116(3) 0.013 Uani 1 2
O(5) O 0.11144(4) 0.36110(3) 0.14771(3) 0.015 Uani 1 2
O(6) O 0.02747(4) 0.61452(3) 0.14778(3) 0.016 Uani 1 2
N(125) N 0.50653(3) 0.82725(3) 0.89761(3) 0.011 Uani 1 2
C(121) C 0.77605(3) 1.02777(3) 0.95661(4) 0.016 Uani 1 2
C(122) C 0.81936(3) 0.97050(4) 1.09371(4) 0.018 Uani 1 2
C(123) C 0.70309(3) 0.83871(4) 1.12959(3) 0.016 Uani 1 2
C(124) C 0.54328(3) 0.76740(3) 1.02871(3) 0.012 Uani 1 2
C(126) C 0.61596(3) 0.95312(3) 0.85733(3) 0.012 Uani 1 2
C(24) C 0.40605(3) 0.63070(3) 1.05751(3) 0.016 Uani 1 2
C(26) C 0.55610(4) 1.00414(4) 0.70725(3) 0.016 Uani 1 2
C(111) C 0.11498(3) 0.68335(3) 0.41979(3) 0.011 Uani 1 2
C(112) C 0.18856(3) 0.65128(3) 0.56269(2) 0.01 Uani 1 2
C(113) C 0.25394(3) 0.51443(3) 0.56358(3) 0.011 Uani 1 2
C(114) C 0.22375(3) 0.41755(3) 0.41711(3) 0.012 Uani 1 2
C(115) C 0.14263(3) 0.44831(3) 0.28261(3) 0.012 Uani 1 2
C(116) C 0.08894(3) 0.58932(3) 0.27810(3) 0.011 Uani 1 2
H(121) H 0.861867 1.131895 0.925721 0.033 Uani 1 2
H(122) H 0.945003 1.028303 1.171827 0.035 Uani 1 2
H(123) H 0.729624 0.78848 1.234435 0.033 Uani 1 2
H(125) H 0.384012 0.773918 0.819443 0.026 Uani 1 2
H(24A) H 0.351172 0.529621 0.963385 0.035 Uani 1 2
H(24B) H 0.310876 0.670768 1.076481 0.035 Uani 1 2
H(24C) H 0.451359 0.590538 1.163237 0.037 Uani 1 2
H(26A) H 0.523615 0.909509 0.611102 0.034 Uani 1 2
H(26B) H 0.444069 1.026528 0.701342 0.034 Uani 1 2
H(26C) H 0.645925 1.11877 0.699563 0.037 Uani 1 2
H(5) H 0.055674 0.404258 0.063311 0.028 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) 110.44(3) 1_555 1_555 1_555 yes
C(124) N(125) C(126) 124.03(2) 1_555 1_555 1_555 yes
C(124) N(125) H(125) 119.34(2) 1_555 1_555 1_555 yes
C(126) N(125) H(125) 116.63(2) 1_555 1_555 1_555 yes
C(122) C(121) C(126) 119.33(2) 1_555 1_555 1_555 yes
C(122) C(121) H(121) 122.42(3) 1_555 1_555 1_555 yes
C(126) C(121) H(121) 118.22(3) 1_555 1_555 1_555 yes
C(121) C(122) C(123) 120.10(2) 1_555 1_555 1_555 yes
C(121) C(122) H(122) 119.64(3) 1_555 1_555 1_555 yes
C(123) C(122) H(122) 120.25(3) 1_555 1_555 1_555 yes
C(122) C(123) C(124) 119.28(2) 1_555 1_555 1_555 yes
C(122) C(123) H(123) 123.46(2) 1_555 1_555 1_555 yes
C(124) C(123) H(123) 117.25(3) 1_555 1_555 1_555 yes
N(125) C(124) C(123) 118.62(2) 1_555 1_555 1_555 yes
N(125) C(124) C(24) 117.05(2) 1_555 1_555 1_555 yes
C(123) C(124) C(24) 124.31(2) 1_555 1_555 1_555 yes
N(125) C(126) C(121) 118.63(2) 1_555 1_555 1_555 yes
N(125) C(126) C(26) 117.50(2) 1_555 1_555 1_555 yes
C(121) C(126) C(26) 123.87(2) 1_555 1_555 1_555 yes
C(124) C(24) H(24A) 112.30(2) 1_555 1_555 1_555 yes
C(124) C(24) H(24B) 110.01(2) 1_555 1_555 1_555 yes
C(124) C(24) H(24C) 110.25(2) 1_555 1_555 1_555 yes
H(24A) C(24) H(24B) 109.80(2) 1_555 1_555 1_555 yes
H(24A) C(24) H(24C) 108.98(2) 1_555 1_555 1_555 yes
H(24B) C(24) H(24C) 105.26(2) 1_555 1_555 1_555 yes
C(126) C(26) H(26A) 110.64(2) 1_555 1_555 1_555 yes
C(126) C(26) H(26B) 111.02(2) 1_555 1_555 1_555 yes
C(126) C(26) H(26C) 109.97(2) 1_555 1_555 1_555 yes
H(26A) C(26) H(26B) 106.25(3) 1_555 1_555 1_555 yes
H(26A) C(26) H(26C) 114.35(2) 1_555 1_555 1_555 yes
H(26B) C(26) H(26C) 104.39(2) 1_555 1_555 1_555 yes
CL(1) C(111) C(112) 118.505(17) 1_555 1_555 1_555 yes
CL(1) C(111) C(116) 118.810(17) 1_555 1_555 1_555 yes
C(112) C(111) C(116) 122.65(2) 1_555 1_555 1_555 yes
O(2) C(112) C(111) 124.94(2) 1_555 1_555 1_555 yes
O(3) C(113) C(114) 123.32(3) 1_555 1_555 1_555 yes
CL(2) C(114) C(113) 118.017(18) 1_555 1_555 1_555 yes
CL(2) C(114) C(115) 121.171(19) 1_555 1_555 1_555 yes
C(113) C(114) C(115) 120.81(2) 1_555 1_555 1_555 yes
O(5) C(115) C(114) 122.25(3) 1_555 1_555 1_555 yes
O(5) C(115) C(116) 116.09(2) 1_555 1_555 1_555 yes
C(114) C(115) C(116) 121.62(2) 1_555 1_555 1_555 yes
O(6) C(116) C(111) 125.30(3) 1_555 1_555 1_555 yes
O(6) C(116) C(115) 116.47(2) 1_555 1_555 1_555 yes
C(111) C(116) C(115) 118.22(2) 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) 1.7318(2) 1_555 1_555 yes
CL(2) C(114) 1.7205(2) 1_555 1_555 yes
O(3) C(113) 1.2238(3) 1_555 1_555 yes
O(2) C(112) 1.2543(3) 1_555 1_555 yes
O(5) C(115) 1.3237(3) 1_555 1_555 yes
O(5) H(5) 0.9880(3) 1_555 1_555 yes
O(6) C(116) 1.2472(3) 1_555 1_555 yes
N(125) C(124) 1.3523(3) 1_555 1_555 yes
N(125) C(126) 1.3532(3) 1_555 1_555 yes
N(125) H(125) 1.0700(2) 1_555 1_555 yes
C(121) C(122) 1.3965(4) 1_555 1_555 yes
C(121) C(126) 1.3913(4) 1_555 1_555 yes
C(121) H(121) 1.0880(3) 1_555 1_555 yes
C(122) C(123) 1.3966(4) 1_555 1_555 yes
C(122) H(122) 1.0920(3) 1_555 1_555 yes
C(123) C(124) 1.3928(3) 1_555 1_555 yes
C(123) H(123) 1.0890(3) 1_555 1_555 yes
C(124) C(24) 1.4953(3) 1_555 1_555 yes
C(126) C(26) 1.4995(4) 1_555 1_555 yes
C(24) H(24A) 1.0870(3) 1_555 1_555 yes
C(24) H(24B) 1.0870(3) 1_555 1_555 yes
C(24) H(24C) 1.0830(3) 1_555 1_555 yes
C(26) H(26A) 1.0870(3) 1_555 1_555 yes
C(26) H(26B) 1.0870(3) 1_555 1_555 yes
C(26) H(26C) 1.0830(3) 1_555 1_555 yes
C(111) C(112) 1.4007(3) 1_555 1_555 yes
C(111) C(116) 1.4158(3) 1_555 1_555 yes
C(113) C(114) 1.4545(3) 1_555 1_555 yes
C(114) C(115) 1.3583(3) 1_555 1_555 yes
C(115) C(116) 1.5141(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) -177.75(4) 1_555 1_555 1_555 1_555 yes
H(5) O(5) C(115) C(116) -0.23(2) 1_555 1_555 1_555 1_555 yes
C(124) N(125) C(126) C(121) -0.72(2) 1_555 1_555 1_555 1_555 yes
C(126) N(125) C(124) C(123) 0.09(2) 1_555 1_555 1_555 1_555 yes
C(126) N(125) C(124) C(24) 178.28(4) 1_555 1_555 1_555 1_555 yes
C(124) N(125) C(126) C(26) 179.50(4) 1_555 1_555 1_555 1_555 yes
H(125) N(125) C(124) C(123) -179.68(4) 1_555 1_555 1_555 1_555 yes
H(125) N(125) C(124) C(24) -1.50(2) 1_555 1_555 1_555 1_555 yes
H(125) N(125) C(126) C(121) 179.06(4) 1_555 1_555 1_555 1_555 yes
H(125) N(125) C(126) C(26) -0.72(2) 1_555 1_555 1_555 1_555 yes
C(122) C(121) C(126) N(125) 0.38(3) 1_555 1_555 1_555 1_555 yes
C(126) C(121) C(122) C(123) 0.55(3) 1_555 1_555 1_555 1_555 yes
C(122) C(121) C(126) C(26) -179.86(4) 1_555 1_555 1_555 1_555 yes
C(126) C(121) C(122) H(122) 179.73(4) 1_555 1_555 1_555 1_555 yes
H(121) C(121) C(122) C(123) 178.41(5) 1_555 1_555 1_555 1_555 yes
H(121) C(121) C(122) H(122) -2.41(3) 1_555 1_555 1_555 1_555 yes
H(121) C(121) C(126) N(125) -177.57(4) 1_555 1_555 1_555 1_555 yes
H(121) C(121) C(126) C(26) 2.19(2) 1_555 1_555 1_555 1_555 yes
C(121) C(122) C(123) C(124) -1.18(3) 1_555 1_555 1_555 1_555 yes
C(121) C(122) C(123) H(123) 179.83(5) 1_555 1_555 1_555 1_555 yes
H(122) C(122) C(123) C(124) 179.65(5) 1_555 1_555 1_555 1_555 yes
H(122) C(122) C(123) H(123) 0.65(3) 1_555 1_555 1_555 1_555 yes
C(122) C(123) C(124) N(125) 0.86(3) 1_555 1_555 1_555 1_555 yes
C(122) C(123) C(124) C(24) -177.18(4) 1_555 1_555 1_555 1_555 yes
H(123) C(123) C(124) N(125) 179.92(4) 1_555 1_555 1_555 1_555 yes
H(123) C(123) C(124) C(24) 1.88(2) 1_555 1_555 1_555 1_555 yes
N(125) C(124) C(24) H(24A) 56.22(3) 1_555 1_555 1_555 1_555 yes
N(125) C(124) C(24) H(24B) -66.40(3) 1_555 1_555 1_555 1_555 yes
N(125) C(124) C(24) H(24C) 177.95(3) 1_555 1_555 1_555 1_555 yes
C(123) C(124) C(24) H(24A) -125.71(4) 1_555 1_555 1_555 1_555 yes
C(123) C(124) C(24) H(24B) 111.68(3) 1_555 1_555 1_555 1_555 yes
C(123) C(124) C(24) H(24C) -3.98(2) 1_555 1_555 1_555 1_555 yes
N(125) C(126) C(26) H(26A) -64.06(3) 1_555 1_555 1_555 1_555 yes
N(125) C(126) C(26) H(26B) 53.65(3) 1_555 1_555 1_555 1_555 yes
N(125) C(126) C(26) H(26C) 168.67(3) 1_555 1_555 1_555 1_555 yes
C(121) C(126) C(26) H(26A) 116.18(4) 1_555 1_555 1_555 1_555 yes
C(121) C(126) C(26) H(26B) -126.11(4) 1_555 1_555 1_555 1_555 yes
C(121) C(126) C(26) H(26C) -11.10(2) 1_555 1_555 1_555 1_555 yes
CL(1) C(111) C(112) O(2) 4.68(2) 1_555 1_555 1_555 1_555 yes
CL(1) C(111) C(116) O(6) -0.47(2) 1_555 1_555 1_555 1_555 yes
CL(1) C(111) C(116) C(115) 178.14(3) 1_555 1_555 1_555 1_555 yes
C(116) C(111) C(112) O(2) -177.43(4) 1_555 1_555 1_555 1_555 yes
C(112) C(111) C(116) O(6) -178.35(4) 1_555 1_555 1_555 1_555 yes
C(112) C(111) C(116) C(115) 0.25(2) 1_555 1_555 1_555 1_555 yes
O(3) C(113) C(114) CL(2) 2.47(2) 1_555 1_555 1_555 1_555 yes
O(3) C(113) C(114) C(115) -178.08(4) 1_555 1_555 1_555 1_555 yes
CL(2) C(114) C(115) O(5) 0.30(2) 1_555 1_555 1_555 1_555 yes
CL(2) C(114) C(115) C(116) -177.09(3) 1_555 1_555 1_555 1_555 yes
C(113) C(114) C(115) O(5) -179.13(4) 1_555 1_555 1_555 1_555 yes
C(113) C(114) C(115) C(116) 3.48(2) 1_555 1_555 1_555 1_555 yes
O(5) C(115) C(116) O(6) -3.18(3) 1_555 1_555 1_555 1_555 yes
O(5) C(115) C(116) C(111) 178.10(3) 1_555 1_555 1_555 1_555 yes
C(114) C(115) C(116) O(6) 174.37(4) 1_555 1_555 1_555 1_555 yes
C(114) C(115) C(116) C(111) -4.36(2) 1_555 1_555 1_555 1_555 yes
