#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/69/4026934.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_4026934
loop_
_publ_author_name
'Carl-Georg Freiherr von Richthofen'
'Anja Stammler'
'Hartmut Bögge'
'Thorsten Glaser'
_publ_contact_author_address
;     Fakultät f. Chemie
      Universität Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       thorsten.glaser@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. Thorsten. Glaser'
_publ_contact_author_phone       '49 521 106 6105'
_publ_section_title
;
 Probing the Radialene-Character in Triplesalophen Ligands by
 Spectroscopic and Structural Analysis
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1435
_journal_page_last               1448
_journal_paper_doi               10.1021/jo202273s
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C69 H54 N6 O6 , 1.5(C H2 Cl2)'
_chemical_formula_sum            'C70.5 H57 Cl3 N6 O6'
_chemical_formula_weight         1190.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   17.6734(6)
_cell_length_b                   17.6734(6)
_cell_length_c                   11.0022(4)
_cell_measurement_reflns_used    5458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.96
_cell_volume                     2976.12(18)
_computing_cell_refinement       'APEX2 v2009.11-0 (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 v2009.11-0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker KAPPA APEX II'
_diffrn_measurement_device_type  'four circle diffractometer'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20868
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       plate
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+1.4071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                2552
_reflns_number_total             3483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo202273s_si_006.cif
_cod_data_source_block           g1910
_cod_original_formula_sum        'C70.50 H57 Cl3 N6 O6'
_cod_database_code               4026934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
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
_atom_site_calc_flag
_atom_site_refinement_flags
O11 O 0.21441(8) 0.49284(8) 0.21074(12) 0.0294(3) Uani 1 1 d .
O12 O 0.12444(9) 0.34814(8) -0.00435(11) 0.0273(3) Uani 1 1 d .
H12 H 0.0863(18) 0.3696(17) 0.021(2) 0.062(8) Uiso 1 1 d .
N11 N 0.09173(10) 0.53009(10) 0.18665(14) 0.0238(4) Uani 1 1 d .
H11 H 0.1126(14) 0.4937(14) 0.1898(18) 0.033(6) Uiso 1 1 d .
N12 N 0.00862(9) 0.36280(9) 0.12152(13) 0.0221(4) Uani 1 1 d .
C1 C 0.26906(12) 0.57333(12) 0.20800(16) 0.0226(4) Uani 1 1 d .
C2 C 0.24107(11) 0.63776(11) 0.20576(16) 0.0213(4) Uani 1 1 d .
C11 C 0.15372(12) 0.61297(12) 0.19320(15) 0.0220(4) Uani 1 1 d .
H11A H 0.1379 0.6570 0.1892 0.026 Uiso 1 1 calc R
C13 C 0.00200(11) 0.49330(12) 0.16348(16) 0.0216(4) Uani 1 1 d .
C14 C -0.04345(12) 0.53839(12) 0.17042(16) 0.0250(4) Uani 1 1 d .
H14A H -0.0136 0.5989 0.1898 0.030 Uiso 1 1 calc R
C15 C -0.13285(12) 0.49457(13) 0.14888(18) 0.0288(5) Uani 1 1 d .
H15A H -0.1644 0.5250 0.1550 0.035 Uiso 1 1 calc R
C16 C -0.17626(13) 0.40682(13) 0.11853(18) 0.0321(5) Uani 1 1 d .
H16A H -0.2373 0.3776 0.1026 0.039 Uiso 1 1 calc R
C17 C -0.13149(12) 0.36113(13) 0.11111(17) 0.0280(4) Uani 1 1 d .
H17A H -0.1616 0.3009 0.0901 0.034 Uiso 1 1 calc R
C18 C -0.04260(11) 0.40397(12) 0.13456(16) 0.0219(4) Uani 1 1 d .
C19 C 0.01250(11) 0.31487(11) 0.20720(16) 0.0209(4) Uani 1 1 d .
C101 C 0.12566(12) 0.29907(12) 0.08918(17) 0.0259(4) Uani 1 1 d .
C102 C 0.07129(12) 0.27943(12) 0.19206(16) 0.0224(4) Uani 1 1 d .
C103 C 0.07845(13) 0.22821(13) 0.28375(17) 0.0300(5) Uani 1 1 d .
H10A H 0.0421 0.2144 0.3534 0.036 Uiso 1 1 calc R
C104 C 0.13569(16) 0.19727(16) 0.27695(19) 0.0428(6) Uani 1 1 d .
C105 C 0.18834(17) 0.21817(17) 0.1740(2) 0.0510(7) Uani 1 1 d .
H10B H 0.2287 0.1977 0.1674 0.061 Uiso 1 1 calc R
C106 C 0.18309(14) 0.26779(15) 0.08174(19) 0.0394(6) Uani 1 1 d .
H10C H 0.2194 0.2807 0.0122 0.047 Uiso 1 1 calc R
C120 C 0.1425(2) 0.1428(2) 0.3777(2) 0.0633(8) Uani 1 1 d .
H12A H 0.1314 0.0867 0.3446 0.095 Uiso 1 1 calc R
H12B H 0.0992 0.1326 0.4407 0.095 Uiso 1 1 calc R
H12C H 0.2012 0.1739 0.4130 0.095 Uiso 1 1 calc R
C191 C -0.03939(12) 0.29636(12) 0.32152(16) 0.0242(4) Uani 1 1 d .
C192 C -0.00769(14) 0.35529(15) 0.41749(18) 0.0372(5) Uani 1 1 d .
H19A H 0.0476 0.4071 0.4109 0.045 Uiso 1 1 calc R
C193 C -0.05664(17) 0.33866(18) 0.5230(2) 0.0497(6) Uani 1 1 d .
H19B H -0.0350 0.3793 0.5882 0.060 Uiso 1 1 calc R
C194 C -0.13666(17) 0.26321(17) 0.5333(2) 0.0513(7) Uani 1 1 d .
H19C H -0.1696 0.2513 0.6061 0.062 Uiso 1 1 calc R
C195 C -0.16862(16) 0.20505(16) 0.4371(2) 0.0503(7) Uani 1 1 d .
H19D H -0.2240 0.1534 0.4434 0.060 Uiso 1 1 calc R
C196 C -0.12024(14) 0.22184(14) 0.3321(2) 0.0381(5) Uani 1 1 d .
H19E H -0.1427 0.1817 0.2663 0.046 Uiso 1 1 calc R
C2L C 0.0270(17) 0.0559(7) 0.0019(16) 0.040(4) Uiso 0.17 1 d P
Cl1 Cl 0.0334(7) 0.0425(6) -0.1212(6) 0.062(2) Uani 0.20 1 d P
Cl2 Cl -0.007(3) 0.031(2) -0.1038(14) 0.159(10) Uani 0.13 1 d P
Cl3 Cl 0.6130(15) 0.3030(16) 0.4608(8) 0.192(9) Uani 0.17 1 d P
Cl4 Cl 0.6228(11) 0.1935(9) 0.4723(15) 0.0559(19) Uani 0.17 1 d P
Cl5 Cl 0.6316(13) 0.2228(13) 0.4742(16) 0.119(8) Uani 0.17 1 d P
Cl6 Cl 0.6214(9) 0.2908(6) 0.4044(8) 0.137(5) Uani 0.17 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_3
C101 O12 H12 105.5(15) . .
C11 N11 C13 129.91(17) . .
C11 N11 H11 112.7(14) . .
C13 N11 H11 117.0(13) . .
C19 N12 C18 121.14(15) . .
O11 C1 C2 121.15(16) . .
O11 C1 C2 120.06(16) . 2_665
C2 C1 C2 118.78(17) . 2_665
C11 C2 C1 121.14(16) . .
C11 C2 C1 117.56(16) . 3_565
C1 C2 C1 121.16(17) . 3_565
N11 C11 C2 122.09(17) . .
N11 C11 H11A 119.0 . .
C2 C11 H11A 119.0 . .
C14 C13 C18 119.84(16) . .
C14 C13 N11 124.62(17) . .
C18 C13 N11 115.53(16) . .
C13 C14 C15 119.61(17) . .
C13 C14 H14A 120.2 . .
C15 C14 H14A 120.2 . .
C16 C15 C14 120.32(18) . .
C16 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
C15 C16 C17 120.57(18) . .
C15 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
C18 C17 C16 119.48(18) . .
C18 C17 H17A 120.3 . .
C16 C17 H17A 120.3 . .
C17 C18 C13 120.17(17) . .
C17 C18 N12 122.61(16) . .
C13 C18 N12 117.04(15) . .
N12 C19 C102 118.58(16) . .
N12 C19 C191 122.02(16) . .
C102 C19 C191 119.39(15) . .
O12 C101 C106 117.55(17) . .
O12 C101 C102 122.72(16) . .
C106 C101 C102 119.73(17) . .
C103 C102 C101 117.75(16) . .
C103 C102 C19 120.38(16) . .
C101 C102 C19 121.79(16) . .
C104 C103 C102 122.72(18) . .
C104 C103 H10A 118.6 . .
C102 C103 H10A 118.6 . .
C103 C104 C105 117.80(19) . .
C103 C104 C120 121.53(19) . .
C105 C104 C120 120.66(19) . .
C106 C105 C104 121.4(2) . .
C106 C105 H10B 119.3 . .
C104 C105 H10B 119.3 . .
C105 C106 C101 120.64(19) . .
C105 C106 H10C 119.7 . .
C101 C106 H10C 119.7 . .
C104 C120 H12A 109.5 . .
C104 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
C104 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
C196 C191 C192 119.21(18) . .
C196 C191 C19 120.60(17) . .
C192 C191 C19 120.17(17) . .
C193 C192 C191 120.1(2) . .
C193 C192 H19A 119.9 . .
C191 C192 H19A 119.9 . .
C194 C193 C192 120.2(2) . .
C194 C193 H19B 119.9 . .
C192 C193 H19B 119.9 . .
C193 C194 C195 119.6(2) . .
C193 C194 H19C 120.2 . .
C195 C194 H19C 120.2 . .
C196 C195 C194 120.2(2) . .
C196 C195 H19D 119.9 . .
C194 C195 H19D 119.9 . .
C195 C196 C191 120.7(2) . .
C195 C196 H19E 119.7 . .
C191 C196 H19E 119.7 . .
C2L C2L C2L 119.8(4) 5 6
C2L C2L Cl2 76(3) 5 5
C2L C2L Cl2 95(3) 6 5
C2L C2L Cl2 94(2) 5 .
C2L C2L Cl2 63(3) 6 .
Cl2 C2L Cl2 149(2) 5 .
C2L C2L Cl1 75(2) 5 .
C2L C2L Cl1 91(2) 6 .
Cl2 C2L Cl1 150(3) 5 .
Cl2 C2L Cl1 28.5(13) . .
C2L C2L Cl1 101(2) 5 6
C2L C2L Cl1 70(2) 6 6
Cl2 C2L Cl1 29(2) 5 6
Cl2 C2L Cl1 132(3) . 6
Cl1 C2L Cl1 155.9(14) . 6
C2L C2L C2L 89.998(4) 5 2
C2L C2L C2L 30.1(2) 6 2
Cl2 C2L C2L 83.9(11) 5 2
Cl2 C2L C2L 66.3(19) . 2
Cl1 C2L C2L 87.2(7) . 2
Cl1 C2L C2L 68.9(10) 6 2
C2L C2L C2L 30.1(2) 5 3
C2L C2L C2L 90.007(3) 6 3
Cl2 C2L C2L 73(2) 5 3
Cl2 C2L C2L 84.4(9) . 3
Cl1 C2L C2L 77.7(9) . 3
Cl1 C2L C2L 87.3(6) 6 3
C2L C2L C2L 59.999(3) 2 3
C2L C2L Cl2 50(2) 5 3
C2L C2L Cl2 94(2) 6 3
Cl2 C2L Cl2 122(4) 5 3
Cl2 C2L Cl2 44.3(11) . 3
Cl1 C2L Cl2 27.4(14) . 3
Cl1 C2L Cl2 135.4(18) 6 3
C2L C2L Cl2 76.6(13) 2 3
C2L C2L Cl2 50.5(18) 3 3
C2L C2L Cl2 94(2) 5 6
C2L C2L Cl2 53.3(18) 6 6
Cl2 C2L Cl2 42.6(18) 5 6
Cl2 C2L Cl2 110(2) . 6
Cl1 C2L Cl2 131.2(14) . 6
Cl1 C2L Cl2 24.6(7) 6 6
C2L C2L Cl2 44.8(9) 2 6
C2L C2L Cl2 71.1(15) 3 6
Cl2 C2L Cl2 113.3(10) 3 6
C2L C2L Cl1 58(2) 5 5
C2L C2L Cl1 100(2) 6 5
Cl2 C2L Cl1 19(2) 5 5
Cl2 C2L Cl1 136.1(13) . 5
Cl1 C2L Cl1 130.1(16) . 5
Cl1 C2L Cl1 44.7(10) 6 5
C2L C2L Cl1 79.7(7) 2 5
C2L C2L Cl1 54.0(9) 3 5
Cl2 C2L Cl1 103(2) 3 5
Cl2 C2L Cl1 48.1(9) 6 5
C2L C2L C2L 59.97(5) 5 4
C2L C2L C2L 59.97(5) 6 4
Cl2 C2L C2L 77.8(14) 5 4
Cl2 C2L C2L 71.9(16) . 4
Cl1 C2L C2L 79.9(12) . 4
Cl1 C2L C2L 77.7(14) 6 4
C2L C2L C2L 30.02(5) 2 4
C2L C2L C2L 30.03(5) 3 4
Cl2 C2L C2L 59(2) 3 4
Cl2 C2L C2L 54.6(16) 6 4
Cl1 C2L C2L 64.9(11) 5 4
Cl2 Cl1 Cl2 104(3) . 3
Cl2 Cl1 Cl1 31(3) . 2
Cl2 Cl1 Cl1 84.7(19) 3 2
Cl2 Cl1 Cl1 86(3) . 3
Cl2 Cl1 Cl1 28.9(15) 3 3
Cl1 Cl1 Cl1 60.0 2 3
Cl2 Cl1 Cl2 54.3(17) . 2
Cl2 Cl1 Cl2 54.6(17) 3 2
Cl1 Cl1 Cl2 30.2(15) 2 2
Cl1 Cl1 Cl2 31.9(18) 3 2
Cl2 Cl1 C2L 67(3) . .
Cl2 Cl1 C2L 86.7(16) 3 .
Cl1 Cl1 C2L 88.5(11) 2 .
Cl1 Cl1 C2L 100.3(6) 3 .
Cl2 Cl1 C2L 86.7(14) 2 .
Cl2 Cl1 C2L 92(2) . 5
Cl2 Cl1 C2L 55.2(17) 3 5
Cl1 Cl1 C2L 100.0(6) 2 5
Cl1 Cl1 C2L 77.5(12) 3 5
Cl2 Cl1 C2L 81.3(11) 2 5
C2L Cl1 C2L 35.4(5) . 5
Cl2 Cl1 C2L 36(3) . 6
Cl2 Cl1 C2L 90.2(19) 3 6
Cl1 Cl1 C2L 57.8(11) 2 6
Cl1 Cl1 C2L 88.8(10) 3 6
Cl2 Cl1 C2L 64(2) 2 6
C2L Cl1 C2L 31.4(6) . 6
C2L Cl1 C2L 57.1(9) 5 6
Cl2 Cl1 C2L 84.5(19) . 3
Cl2 Cl1 C2L 33.7(14) 3 3
Cl1 Cl1 C2L 80.1(9) 2 3
Cl1 Cl1 C2L 50.4(8) 3 3
Cl2 Cl1 C2L 55.7(13) 2 3
C2L Cl1 C2L 53.4(9) . 3
C2L Cl1 C2L 27.8(6) 5 3
C2L Cl1 C2L 59.3(7) 6 3
Cl2 Cl1 C2L 38.7(18) . 2
Cl2 Cl1 C2L 70(2) 3 2
Cl1 Cl1 C2L 43.6(5) 2 2
Cl1 Cl1 C2L 63.7(9) 3 2
Cl2 Cl1 C2L 39.7(16) 2 2
C2L Cl1 C2L 48.4(8) . 2
C2L Cl1 C2L 57.6(8) 5 2
C2L Cl1 C2L 25.2(4) 6 2
C2L Cl1 C2L 45.8(6) 3 2
Cl2 Cl1 C2L 62(2) . 4
Cl2 Cl1 C2L 45(2) 3 4
Cl1 Cl1 C2L 55.1(8) 2 4
Cl1 Cl1 C2L 44.4(6) 3 4
Cl2 Cl1 C2L 34.1(8) 2 4
C2L Cl1 C2L 57.1(8) . 4
C2L Cl1 C2L 47.5(7) 5 4
C2L Cl1 C2L 46.6(6) 6 4
C2L Cl1 C2L 25.3(3) 3 4
C2L Cl1 C2L 24.8(3) 2 4
Cl2 Cl1 Cl2 72.8(19) . 5
Cl2 Cl1 Cl2 72.9(17) 3 5
Cl1 Cl1 Cl2 89.0(7) 2 5
Cl1 Cl1 Cl2 88.5(6) 3 5
Cl2 Cl1 Cl2 80.2(11) 2 5
C2L Cl1 Cl2 13.9(13) . 5
C2L Cl1 Cl2 22.5(15) 5 5
C2L Cl1 Cl2 36.7(12) 6 5
C2L Cl1 Cl2 40.0(10) 3 5
C2L Cl1 Cl2 45.7(7) 2 5
C2L Cl1 Cl2 47.6(6) 4 5
Cl1 Cl2 Cl1 120(3) . 2
Cl1 Cl2 Cl2 96(2) . 2
Cl1 Cl2 Cl2 37(3) 2 2
Cl1 Cl2 Cl2 39(3) . 3
Cl1 Cl2 Cl2 93(3) 2 3
Cl2 Cl2 Cl2 59.998(7) 2 3
Cl1 Cl2 C2L 124(5) . 6
Cl1 Cl2 C2L 96(3) 2 6
Cl2 Cl2 C2L 90(3) 2 6
Cl2 Cl2 C2L 105.1(9) 3 6
Cl1 Cl2 C2L 85(4) . .
Cl1 Cl2 C2L 129(2) 2 .
Cl2 Cl2 C2L 103.9(10) 2 .
Cl2 Cl2 C2L 80(3) 3 .
C2L Cl2 C2L 40.5(9) 6 .
Cl1 Cl2 Cl1 63.6(17) . 3
Cl1 Cl2 Cl1 63.3(17) 2 3
Cl2 Cl2 Cl1 32(2) 2 3
Cl2 Cl2 Cl1 30.1(17) 3 3
C2L Cl2 Cl1 106.9(16) 6 3
C2L Cl2 Cl1 99(2) . 3
Cl1 Cl2 C2L 125(3) . 2
Cl1 Cl2 C2L 65.9(17) 2 2
Cl2 Cl2 C2L 56(3) 2 2
Cl2 Cl2 C2L 90(2) 3 2
C2L Cl2 C2L 34.1(10) 6 2
C2L Cl2 C2L 63.2(12) . 2
Cl1 Cl2 C2L 78.5(16) 3 2
Cl1 Cl2 C2L 64(3) . 5
Cl1 Cl2 C2L 117(2) 2 5
Cl2 Cl2 C2L 82(2) 2 5
Cl2 Cl2 C2L 47.6(15) 3 5
C2L Cl2 C2L 62.6(17) 6 5
C2L Cl2 C2L 32.4(10) . 5
Cl1 Cl2 C2L 68.0(16) 3 5
C2L Cl2 C2L 66.7(10) 2 5
Cl1 Cl2 C2L 99(2) . 4
Cl1 Cl2 C2L 66.8(15) 2 4
Cl2 Cl2 C2L 39.4(7) 2 4
Cl2 Cl2 C2L 62(2) 3 4
C2L Cl2 C2L 55.4(11) 6 4
C2L Cl2 C2L 65.3(10) . 4
Cl1 Cl2 C2L 52.0(11) 3 4
C2L Cl2 C2L 28.5(5) 2 4
C2L Cl2 C2L 51.5(8) 5 4
Cl1 Cl2 C2L 75(2) . 3
Cl1 Cl2 C2L 89.3(19) 2 3
Cl2 Cl2 C2L 54.7(17) 2 3
Cl2 Cl2 C2L 41.9(11) 3 3
C2L Cl2 C2L 64.0(11) 6 3
C2L Cl2 C2L 52.4(10) . 3
Cl1 Cl2 C2L 48.2(10) 3 3
C2L Cl2 C2L 50.8(8) 2 3
C2L Cl2 C2L 27.3(4) 5 3
C2L Cl2 C2L 27.0(3) 4 3
Cl1 Cl2 Cl2 115(3) . 6
Cl1 Cl2 Cl2 90.7(13) 2 6
Cl2 Cl2 Cl2 76.8(3) 2 6
Cl2 Cl2 Cl2 90.000(1) 3 6
C2L Cl2 Cl2 16.2(13) 6 6
C2L Cl2 Cl2 39.1(14) . 6
Cl1 Cl2 Cl2 90.8(12) 3 6
C2L Cl2 Cl2 24.9(14) 2 6
C2L Cl2 Cl2 51.7(7) 5 6
C2L Cl2 Cl2 39.9(12) 4 6
C2L Cl2 Cl2 48.3(9) 3 6
Cl6 Cl3 Cl6 74.5(17) . 3_665
Cl6 Cl3 Cl5 123(4) . 3_665
Cl6 Cl3 Cl5 66.6(18) 3_665 3_665
Cl6 Cl3 Cl3 94.8(17) . 3_665
Cl6 Cl3 Cl3 28.9(7) 3_665 3_665
Cl5 Cl3 Cl3 70(3) 3_665 3_665
Cl6 Cl3 Cl3 70(4) . 2_655
Cl6 Cl3 Cl3 72.2(11) 3_665 2_655
Cl5 Cl3 Cl3 129(3) 3_665 2_655
Cl3 Cl3 Cl3 59.999(7) 3_665 2_655
Cl6 Cl3 Cl5 69(4) . .
Cl6 Cl3 Cl5 122(2) 3_665 .
Cl5 Cl3 Cl5 168.1(13) 3_665 .
Cl3 Cl3 Cl5 114(3) 3_665 .
Cl3 Cl3 Cl5 54(3) 2_655 .
Cl6 Cl3 Cl6 54(2) . 2_655
Cl6 Cl3 Cl6 52.5(9) 3_665 2_655
Cl5 Cl3 Cl6 117.9(15) 3_665 2_655
Cl3 Cl3 Cl6 51.9(18) 3_665 2_655
Cl3 Cl3 Cl6 25.1(5) 2_655 2_655
Cl5 Cl3 Cl6 70.1(18) . 2_655
Cl6 Cl3 Cl4 121(4) . 3_665
Cl6 Cl3 Cl4 71.5(15) 3_665 3_665
Cl5 Cl3 Cl4 7.3(11) 3_665 3_665
Cl3 Cl3 Cl4 77(3) 3_665 3_665
Cl3 Cl3 Cl4 136(2) 2_655 3_665
Cl5 Cl3 Cl4 165.8(11) . 3_665
Cl6 Cl3 Cl4 123.6(13) 2_655 3_665
Cl6 Cl3 Cl4 68(3) . .
Cl6 Cl3 Cl4 127(2) 3_665 .
Cl5 Cl3 Cl4 166.3(11) 3_665 .
Cl3 Cl3 Cl4 120(3) 3_665 .
Cl3 Cl3 Cl4 60(3) 2_655 .
Cl5 Cl3 Cl4 6.2(11) . .
Cl6 Cl3 Cl4 74.8(15) 2_655 .
Cl4 Cl3 Cl4 161.6(10) 3_665 .
Cl3 Cl4 Cl6 42.9(5) 2_655 .
Cl3 Cl4 Cl3 43.1(10) 2_655 .
Cl6 Cl4 Cl3 20.0(4) . .
Cl3 Cl4 Cl6 15.4(5) 2_655 2_655
Cl6 Cl4 Cl6 36.7(7) . 2_655
Cl3 Cl4 Cl6 44.6(6) . 2_655
Cl3 Cl5 Cl6 55.3(8) 2_655 .
Cl3 Cl5 Cl3 56.0(14) 2_655 .
Cl6 Cl5 Cl3 25.5(5) . .
Cl3 Cl5 Cl6 18.3(6) 2_655 2_655
Cl6 Cl5 Cl6 45.5(9) . 2_655
Cl3 Cl5 Cl6 55.6(7) . 2_655
Cl3 Cl6 Cl6 102(2) . 2_655
Cl3 Cl6 Cl6 76(2) . 3_665
Cl6 Cl6 Cl6 60.001(2) 2_655 3_665
Cl3 Cl6 Cl3 81(4) . 2_655
Cl6 Cl6 Cl3 29.9(12) 2_655 2_655
Cl6 Cl6 Cl3 75(2) 3_665 2_655
Cl3 Cl6 Cl5 86(4) . .
Cl6 Cl6 Cl5 81.4(15) 2_655 .
Cl6 Cl6 Cl5 131.3(13) 3_665 .
Cl3 Cl6 Cl5 58.1(18) 2_655 .
Cl3 Cl6 Cl3 60.2(14) . 3_665
Cl6 Cl6 Cl3 52.9(15) 2_655 3_665
Cl6 Cl6 Cl3 24.6(4) 3_665 3_665
Cl3 Cl6 Cl3 56.0(11) 2_655 3_665
Cl5 Cl6 Cl3 108.2(11) . 3_665
Cl3 Cl6 Cl5 39(4) . 3_665
Cl6 Cl6 Cl5 107.1(10) 2_655 3_665
Cl6 Cl6 Cl5 53.1(11) 3_665 3_665
Cl3 Cl6 Cl5 103.6(15) 2_655 3_665
Cl5 Cl6 Cl5 124.6(13) . 3_665
Cl3 Cl6 Cl5 54.3(14) 3_665 3_665
Cl3 Cl6 Cl4 92(3) . .
Cl6 Cl6 Cl4 86.5(16) 2_655 .
Cl6 Cl6 Cl4 139.7(13) 3_665 .
Cl3 Cl6 Cl4 65.6(16) 2_655 .
Cl5 Cl6 Cl4 9.1(12) . .
Cl3 Cl6 Cl4 117.1(9) 3_665 .
Cl5 Cl6 Cl4 130.2(8) 3_665 .
Cl3 Cl6 Cl4 44(4) . 3_665
Cl6 Cl6 Cl4 113.0(11) 2_655 3_665
Cl6 Cl6 Cl4 56.8(11) 3_665 3_665
Cl3 Cl6 Cl4 110.8(13) 2_655 3_665
Cl5 Cl6 Cl4 128.2(8) . 3_665
Cl3 Cl6 Cl4 60.6(11) 3_665 3_665
Cl5 Cl6 Cl4 7.2(9) 3_665 3_665
Cl4 Cl6 Cl4 132.7(10) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O11 C1 1.258(2) .
O12 C101 1.353(2) .
O12 H12 0.97(3) .
N11 C11 1.322(2) .
N11 C13 1.404(2) .
N11 H11 0.89(2) .
N12 C19 1.292(2) .
N12 C18 1.424(2) .
C1 C2 1.451(3) .
C1 C2 1.456(3) 2_665
C2 C11 1.385(3) .
C2 C1 1.456(3) 3_565
C11 H11A 0.9500 .
C13 C14 1.388(3) .
C13 C18 1.404(3) .
C14 C15 1.389(3) .
C14 H14A 0.9500 .
C15 C16 1.384(3) .
C15 H15A 0.9500 .
C16 C17 1.387(3) .
C16 H16A 0.9500 .
C17 C18 1.385(3) .
C17 H17A 0.9500 .
C19 C102 1.467(3) .
C19 C191 1.493(2) .
C101 C106 1.380(3) .
C101 C102 1.411(3) .
C102 C103 1.403(3) .
C103 C104 1.372(3) .
C103 H10A 0.9500 .
C104 C105 1.393(3) .
C104 C120 1.511(3) .
C105 C106 1.374(3) .
C105 H10B 0.9500 .
C106 H10C 0.9500 .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
C191 C196 1.381(3) .
C191 C192 1.389(3) .
C192 C193 1.388(3) .
C192 H19A 0.9500 .
C193 C194 1.380(4) .
C193 H19B 0.9500 .
C194 C195 1.384(4) .
C194 H19C 0.9500 .
C195 C196 1.378(3) .
C195 H19D 0.9500 .
C196 H19E 0.9500 .
C2L C2L 0.856(12) 5
C2L C2L 0.857(12) 6
C2L Cl2 1.18(2) 5
C2L Cl2 1.28(3) .
C2L Cl1 1.389(19) .
C2L Cl1 1.43(2) 6
C2L C2L 1.48(2) 2
C2L C2L 1.48(2) 3
C2L Cl2 1.52(3) 3
C2L Cl2 1.59(4) 6
C2L Cl1 1.65(2) 5
C2L C2L 1.71(2) 4
Cl1 Cl2 0.66(3) .
Cl1 Cl2 0.70(4) 3
Cl1 Cl1 1.185(18) 2
Cl1 Cl1 1.185(18) 3
Cl1 Cl2 1.320(13) 2
Cl1 C2L 1.43(2) 5
Cl1 C2L 1.65(2) 6
Cl1 C2L 1.803(19) 3
Cl1 C2L 1.981(19) 2
Cl1 C2L 2.007(16) 4
Cl1 Cl2 2.476(11) 5
Cl2 Cl1 0.70(4) 2
Cl2 Cl2 1.08(3) 2
Cl2 Cl2 1.08(3) 3
Cl2 C2L 1.18(2) 6
Cl2 Cl1 1.320(13) 3
Cl2 C2L 1.52(3) 2
Cl2 C2L 1.59(4) 5
Cl2 C2L 1.79(2) 4
Cl2 C2L 1.86(2) 3
Cl2 Cl2 2.37(3) 6
Cl3 Cl6 0.70(2) .
Cl3 Cl6 1.35(2) 3_665
Cl3 Cl5 1.40(5) 3_665
Cl3 Cl3 1.43(4) 3_665
Cl3 Cl3 1.43(3) 2_655
Cl3 Cl5 1.61(5) .
Cl3 Cl6 1.64(3) 2_655
Cl3 Cl4 1.81(5) 3_665
Cl3 Cl4 2.03(4) .
Cl4 Cl3 1.81(5) 2_655
Cl4 Cl6 1.886(16) .
Cl4 Cl6 2.25(2) 2_655
Cl5 Cl3 1.40(5) 2_655
Cl5 Cl6 1.51(2) .
Cl5 Cl6 1.87(2) 2_655
Cl6 Cl6 1.347(17) 2_655
Cl6 Cl6 1.347(17) 3_665
Cl6 Cl3 1.35(2) 2_655
Cl6 Cl3 1.64(3) 3_665
Cl6 Cl5 1.87(2) 3_665
Cl6 Cl4 2.25(2) 3_665
