#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:34:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180227 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/13/7111344.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111344
loop_
_publ_author_name
'Haberhauer, Gebhard'
'Oeser, Thomas'
'Rominger, Frank'
_publ_section_title
;
 A C3-symmetric molecular scaffold for the construction of large receptors
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2044
_journal_page_last               2045
_journal_paper_doi               10.1039/b406335j
_journal_year                    2004
_chemical_formula_sum            'C71 H79 Cl4 N15 O6'
_chemical_formula_weight         1380.29
_chemical_name_systematic
;
(2e and phloroglucinol)
;
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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            3
_cell_length_a                   12.9951(5)
_cell_length_b                   12.9951(5)
_cell_length_c                   40.694(3)
_cell_measurement_reflns_used    6680
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.70
_cell_volume                     5951.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            20311
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.9411
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2178
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6464
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1411P)²+4.9916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                6003
_reflns_number_total             6464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b406335jsup1.cif
_cod_data_source_block           gh28
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5951.5(6)
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7111344
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
O9 O 0.99876(17) 0.71457(18) 0.39167(5) 0.0288(4) Uani 1 1 d .
N3 N 0.69113(19) 0.53526(19) 0.41619(6) 0.0204(4) Uani 1 1 d .
N6 N 0.64407(18) 0.66177(18) 0.39420(5) 0.0193(4) Uani 1 1 d .
N9 N 0.90226(18) 0.54451(19) 0.42179(6) 0.0215(4) Uani 1 1 d .
N16 N 0.5781(3) 0.7988(2) 0.29315(7) 0.0348(6) Uani 1 1 d .
N25 N 0.5433(2) 0.6144(2) 0.22332(6) 0.0295(5) Uani 1 1 d .
C1 C 0.4794(2) 0.4791(2) 0.42265(6) 0.0202(5) Uani 1 1 d .
C2 C 0.6059(2) 0.5575(2) 0.41076(6) 0.0196(5) Uani 1 1 d .
C4 C 0.7906(2) 0.6286(2) 0.40167(6) 0.0199(5) Uani 1 1 d .
C5 C 0.7634(2) 0.7085(2) 0.38791(6) 0.0208(5) Uani 1 1 d .
C7 C 0.8357(3) 0.8222(3) 0.36991(9) 0.0329(6) Uani 1 1 d .
H7A H 0.9203 0.8491 0.3728 0.12(3) Uiso 1 1 calc R
H7B H 0.8186 0.8824 0.3786 0.045(11) Uiso 1 1 calc R
H7C H 0.8158 0.8099 0.3465 0.065(15) Uiso 1 1 calc R
C9 C 0.9070(2) 0.6343(2) 0.40394(6) 0.0208(5) Uani 1 1 d .
C10 C 0.4592(2) 0.5150(2) 0.45710(7) 0.0276(5) Uani 1 1 d .
H10 H 0.4907 0.6027 0.4568 0.026(8) Uiso 1 1 calc R
C11 C 0.5240(3) 0.4896(3) 0.48418(8) 0.0353(6) Uani 1 1 d .
H11A H 0.5157 0.5229 0.5050 0.048(12) Uiso 1 1 calc R
H11B H 0.6084 0.5258 0.4785 0.039(10) Uiso 1 1 calc R
H11C H 0.4897 0.4035 0.4865 0.049(12) Uiso 1 1 calc R
C12 C 0.3263(3) 0.4547(4) 0.46453(9) 0.0404(7) Uani 1 1 d .
H12A H 0.2924 0.3683 0.4646 0.068(16) Uiso 1 1 calc R
H12B H 0.2869 0.4766 0.4477 0.017(7) Uiso 1 1 calc R
H12C H 0.3144 0.4805 0.4861 0.10(2) Uiso 1 1 calc R
C13 C 0.5720(2) 0.7107(2) 0.38137(7) 0.0213(5) Uani 1 1 d .
H13A H 0.6086 0.7953 0.3878 0.035(10) Uiso 1 1 calc R
H13B H 0.4916 0.6674 0.3912 0.010(6) Uiso 1 1 calc R
C14 C 0.5616(2) 0.7009(2) 0.34450(7) 0.0226(5) Uani 1 1 d .
C15 C 0.5817(3) 0.7986(3) 0.32610(8) 0.0316(6) Uani 1 1 d .
H15 H 0.5991 0.8695 0.3374 0.045(12) Uiso 1 1 calc R
C17 C 0.5519(3) 0.6980(3) 0.27737(7) 0.0274(5) Uani 1 1 d .
C18 C 0.5304(3) 0.5958(3) 0.29376(7) 0.0324(6) Uani 1 1 d .
H18 H 0.5129 0.5260 0.2819 0.09(2) Uiso 1 1 calc R
C19 C 0.5346(3) 0.5968(2) 0.32765(7) 0.0285(6) Uani 1 1 d .
H19 H 0.5192 0.5274 0.3394 0.048(12) Uiso 1 1 calc R
C20 C 0.5534(3) 0.7062(3) 0.24094(7) 0.0313(6) Uani 1 1 d .
C21 C 0.5664(5) 0.8077(4) 0.22551(9) 0.0486(9) Uani 1 1 d .
H21 H 0.5746 0.8729 0.2381 0.076(18) Uiso 1 1 calc R
C22 C 0.5673(5) 0.8124(4) 0.19147(9) 0.0528(10) Uani 1 1 d .
H22 H 0.5775 0.8817 0.1807 0.040(11) Uiso 1 1 calc R
C23 C 0.5533(3) 0.7171(4) 0.17333(8) 0.0399(8) Uani 1 1 d .
C24 C 0.5438(3) 0.6219(3) 0.19048(8) 0.0353(7) Uani 1 1 d .
H24 H 0.5372 0.5566 0.1782 0.034(10) Uiso 1 1 calc R
C26 C 0.5487(5) 0.7153(5) 0.13622(9) 0.0542(11) Uani 1 1 d .
H26A H 0.5636 0.6531 0.1280 0.09(2) Uiso 1 1 calc R
H26B H 0.6095 0.7926 0.1277 0.064(15) Uiso 1 1 calc R
H26C H 0.4700 0.6990 0.1290 0.11(3) Uiso 1 1 calc R
H1 H 0.425(2) 0.482(2) 0.4070(7) 0.004(6) Uiso 1 1 d .
H9 H 0.835(3) 0.477(3) 0.4259(7) 0.010(6) Uiso 1 1 d .
O30 O 0.48312(19) 0.3806(2) 0.22872(6) 0.0337(5) Uani 1 1 d .
C31 C 0.5753(3) 0.3591(3) 0.22876(7) 0.0271(5) Uani 1 1 d .
C32 C 0.6935(3) 0.4520(2) 0.22865(7) 0.0271(5) Uani 1 1 d .
H32 H 0.7114 0.5324 0.2285 0.045(12) Uiso 1 1 calc R
H30 H 0.504(5) 0.459(5) 0.2285(12) 0.052(13) Uiso 1 1 d .
Cl1 Cl 0.37102(18) 0.23849(17) 0.30928(4) 0.0247(4) Uani 0.33 1 d P
Cl2 Cl 0.20895(19) 0.05398(17) 0.26432(7) 0.0392(6) Uani 0.33 1 d P
C41 C 0.2691(5) 0.2018(5) 0.27649(18) 0.0142(12) Uani 0.33 1 d P
H41A H 0.2041 0.2158 0.2834 0.017 Uiso 0.33 1 calc PR
H41B H 0.3101 0.2543 0.2576 0.017 Uiso 0.33 1 calc PR
Cl3 Cl 0.681(2) 0.3578(9) 0.35008(7) 0.075(3) Uani 0.33 1 d P
Cl4 Cl 0.4654(4) 0.2786(3) 0.31746(9) 0.0661(10) Uani 0.33 1 d P
C42 C 0.6178(16) 0.324(2) 0.3121(3) 0.070(5) Uani 0.33 1 d P
H42A H 0.6268 0.2581 0.3020 0.085 Uiso 0.33 1 d P
H42B H 0.6576 0.3934 0.2971 0.085 Uiso 0.33 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
C2 N3 C4 105.1(2) . .
C2 N6 C5 107.5(2) . .
C2 N6 C13 127.7(2) . .
C5 N6 C13 124.4(2) . .
C9 N9 C1 122.2(2) . 3_665
C9 N9 H9 123(2) . .
C1 N9 H9 109(2) 3_665 .
C17 N16 C15 117.9(2) . .
C24 N25 C20 118.3(3) . .
N9 C1 C2 107.17(19) 2_655 .
N9 C1 C10 112.1(2) 2_655 .
C2 C1 C10 112.2(2) . .
N9 C1 H1 105.3(16) 2_655 .
C2 C1 H1 109.5(16) . .
C10 C1 H1 110.2(16) . .
N3 C2 N6 112.2(2) . .
N3 C2 C1 123.8(2) . .
N6 C2 C1 124.0(2) . .
C5 C4 N3 110.8(2) . .
C5 C4 C9 129.1(2) . .
N3 C4 C9 120.0(2) . .
C4 C5 N6 104.4(2) . .
C4 C5 C7 132.7(2) . .
N6 C5 C7 122.8(2) . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O9 C9 N9 123.9(2) . .
O9 C9 C4 123.4(2) . .
N9 C9 C4 112.7(2) . .
C11 C10 C12 110.6(3) . .
C11 C10 C1 113.3(2) . .
C12 C10 C1 110.2(2) . .
C11 C10 H10 107.5 . .
C12 C10 H10 107.5 . .
C1 C10 H10 107.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N6 C13 C14 111.6(2) . .
N6 C13 H13A 109.3 . .
C14 C13 H13A 109.3 . .
N6 C13 H13B 109.3 . .
C14 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
C15 C14 C19 117.7(3) . .
C15 C14 C13 119.6(2) . .
C19 C14 C13 122.7(2) . .
N16 C15 C14 123.6(3) . .
N16 C15 H15 118.2 . .
C14 C15 H15 118.2 . .
N16 C17 C18 122.5(3) . .
N16 C17 C20 114.8(2) . .
C18 C17 C20 122.6(3) . .
C19 C18 C17 119.0(3) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C18 C19 C14 119.3(3) . .
C18 C19 H19 120.3 . .
C14 C19 H19 120.3 . .
N25 C20 C21 120.9(3) . .
N25 C20 C17 118.6(3) . .
C21 C20 C17 120.6(3) . .
C22 C21 C20 119.1(3) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
C23 C22 C21 120.2(3) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C24 C23 C22 116.8(3) . .
C24 C23 C26 120.6(3) . .
C22 C23 C26 122.5(3) . .
N25 C24 C23 124.6(3) . .
N25 C24 H24 117.7 . .
C23 C24 H24 117.7 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C31 O30 H30 115(3) . .
O30 C31 C32 117.5(3) . 2_655
O30 C31 C32 121.4(3) . .
C32 C31 C32 121.1(3) 2_655 .
C31 C32 C31 118.9(3) 3_665 .
C31 C32 H32 120.6 3_665 .
C31 C32 H32 120.6 . .
Cl4 Cl1 C41 148.2(3) . .
Cl2 C41 Cl1 112.0(3) . .
Cl2 C41 H41A 109.2 . .
Cl1 C41 H41A 109.2 . .
Cl2 C41 H41B 109.2 . .
Cl1 C41 H41B 109.2 . .
H41A C41 H41B 107.9 . .
Cl3 Cl3 Cl3 60.000(6) 2_655 3_665
Cl3 Cl3 C42 101.7(8) 2_655 3_665
Cl3 Cl3 C42 97(2) 3_665 3_665
Cl3 Cl3 C42 67.1(15) 2_655 .
Cl3 Cl3 C42 87(2) 3_665 .
C42 Cl3 C42 35.7(9) 3_665 .
Cl3 Cl3 C42 77(2) 2_655 2_655
Cl3 Cl3 C42 62.6(8) 3_665 2_655
C42 Cl3 C42 35.1(9) 3_665 2_655
C42 Cl3 C42 34.2(8) . 2_655
Cl3 Cl3 Cl4 142(3) 2_655 3_665
Cl3 Cl3 Cl4 130(5) 3_665 3_665
C42 Cl3 Cl4 46.1(6) 3_665 3_665
C42 Cl3 Cl4 76.8(9) . 3_665
C42 Cl3 Cl4 79.1(7) 2_655 3_665
Cl1 Cl4 C42 154.3(6) . .
Cl1 Cl4 Cl3 161.7(5) . 2_655
C42 Cl4 Cl3 39.8(4) . 2_655
C42 C42 C42 60.000(8) 3_665 2_655
C42 C42 Cl3 81.3(7) 3_665 2_655
C42 C42 Cl3 78.8(8) 2_655 2_655
C42 C42 Cl3 65.5(7) 3_665 .
C42 C42 Cl3 75.0(12) 2_655 .
Cl3 C42 Cl3 16.3(6) 2_655 .
C42 C42 Cl3 70.8(11) 3_665 3_665
C42 C42 Cl3 63.7(6) 2_655 3_665
Cl3 C42 Cl3 15.7(4) 2_655 3_665
Cl3 C42 Cl3 16.0(4) . 3_665
C42 C42 Cl4 156(3) 3_665 .
C42 C42 Cl4 143(3) 2_655 .
Cl3 C42 Cl4 94.1(7) 2_655 .
Cl3 C42 Cl4 106.9(11) . .
Cl3 C42 Cl4 108.5(11) 3_665 .
C42 C42 H42A 93.6 3_665 .
C42 C42 H42A 40.7 2_655 .
Cl3 C42 H42A 106.5 2_655 .
Cl3 C42 H42A 109.9 . .
Cl3 C42 H42A 95.0 3_665 .
Cl4 C42 H42A 110.5 . .
C42 C42 H42B 56.1 3_665 .
C42 C42 H42B 101.7 2_655 .
Cl3 C42 H42B 126.4 2_655 .
Cl3 C42 H42B 111.1 . .
Cl3 C42 H42B 122.9 3_665 .
Cl4 C42 H42B 111.5 . .
H42A C42 H42B 107.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O9 C9 1.231(3) .
N3 C2 1.296(3) .
N3 C4 1.387(3) .
N6 C2 1.365(3) .
N6 C5 1.378(3) .
N6 C13 1.466(3) .
N9 C9 1.349(3) .
N9 C1 1.447(3) 3_665
N9 H9 0.89(3) .
N16 C17 1.341(4) .
N16 C15 1.342(4) .
N25 C24 1.340(4) .
N25 C20 1.341(4) .
C1 N9 1.447(3) 2_655
C1 C2 1.516(3) .
C1 C10 1.542(4) .
C1 H1 0.97(3) .
C4 C5 1.373(3) .
C4 C9 1.479(3) .
C5 C7 1.487(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C10 C11 1.521(5) .
C10 C12 1.528(4) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.506(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.382(4) .
C14 C19 1.396(4) .
C15 H15 0.9500 .
C17 C18 1.384(4) .
C17 C20 1.486(4) .
C18 C19 1.380(4) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.394(4) .
C21 C22 1.386(5) .
C21 H21 0.9500 .
C22 C23 1.374(6) .
C22 H22 0.9500 .
C23 C24 1.372(5) .
C23 C26 1.511(5) .
C24 H24 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
O30 C31 1.360(4) .
O30 H30 0.91(6) .
C31 C32 1.385(4) 2_655
C31 C32 1.401(4) .
C32 C31 1.385(4) 3_665
C32 H32 0.9500 .
Cl1 Cl4 1.117(5) .
Cl1 C41 1.769(7) .
Cl2 C41 1.744(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
Cl3 Cl3 0.480(14) 2_655
Cl3 Cl3 0.480(13) 3_665
Cl3 C42 1.578(13) 3_665
Cl3 C42 1.702(18) .
Cl3 C42 1.741(16) 2_655
Cl3 Cl4 2.458(7) 3_665
Cl4 C42 1.774(16) .
Cl4 Cl3 2.458(7) 2_655
C42 C42 1.01(3) 3_665
C42 C42 1.01(3) 2_655
C42 Cl3 1.578(13) 2_655
C42 Cl3 1.741(16) 3_665
C42 H42A 1.0092 .
C42 H42B 0.9929 .
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_4
C4 N3 C2 N6 -1.6(3) . .
C4 N3 C2 C1 -179.3(2) . .
C5 N6 C2 N3 1.5(3) . .
C13 N6 C2 N3 174.3(2) . .
C5 N6 C2 C1 179.2(2) . .
C13 N6 C2 C1 -8.0(4) . .
N9 C1 C2 N3 -33.7(3) 2_655 .
C10 C1 C2 N3 89.8(3) . .
N9 C1 C2 N6 148.9(2) 2_655 .
C10 C1 C2 N6 -87.6(3) . .
C2 N3 C4 C5 1.1(3) . .
C2 N3 C4 C9 178.2(2) . .
N3 C4 C5 N6 -0.3(3) . .
C9 C4 C5 N6 -177.0(2) . .
N3 C4 C5 C7 179.5(3) . .
C9 C4 C5 C7 2.8(5) . .
C2 N6 C5 C4 -0.7(3) . .
C13 N6 C5 C4 -173.8(2) . .
C2 N6 C5 C7 179.5(3) . .
C13 N6 C5 C7 6.3(4) . .
C1 N9 C9 O9 -12.9(4) 3_665 .
C1 N9 C9 C4 169.2(2) 3_665 .
C5 C4 C9 O9 -3.5(4) . .
N3 C4 C9 O9 -179.9(2) . .
C5 C4 C9 N9 174.4(3) . .
N3 C4 C9 N9 -2.0(3) . .
N9 C1 C10 C11 51.7(3) 2_655 .
C2 C1 C10 C11 -69.0(3) . .
N9 C1 C10 C12 -72.8(3) 2_655 .
C2 C1 C10 C12 166.5(2) . .
C2 N6 C13 C14 -106.6(3) . .
C5 N6 C13 C14 65.2(3) . .
N6 C13 C14 C15 -132.0(3) . .
N6 C13 C14 C19 46.6(3) . .
C17 N16 C15 C14 0.9(5) . .
C19 C14 C15 N16 -0.9(5) . .
C13 C14 C15 N16 177.8(3) . .
C15 N16 C17 C18 -0.8(5) . .
C15 N16 C17 C20 -178.1(3) . .
N16 C17 C18 C19 0.7(5) . .
C20 C17 C18 C19 177.8(3) . .
C17 C18 C19 C14 -0.7(5) . .
C15 C14 C19 C18 0.7(4) . .
C13 C14 C19 C18 -177.9(3) . .
C24 N25 C20 C21 -1.3(5) . .
C24 N25 C20 C17 179.5(3) . .
N16 C17 C20 N25 171.5(3) . .
C18 C17 C20 N25 -5.7(5) . .
N16 C17 C20 C21 -7.7(5) . .
C18 C17 C20 C21 175.0(4) . .
N25 C20 C21 C22 0.9(6) . .
C17 C20 C21 C22 -179.9(4) . .
C20 C21 C22 C23 1.2(7) . .
C21 C22 C23 C24 -2.7(6) . .
C21 C22 C23 C26 177.6(4) . .
C20 N25 C24 C23 -0.4(5) . .
C22 C23 C24 N25 2.4(5) . .
C26 C23 C24 N25 -177.9(3) . .
O30 C31 C32 C31 179.89(18) . 3_665
C32 C31 C32 C31 -0.6(6) 2_655 3_665
Cl4 Cl1 C41 Cl2 97.5(6) . .
C41 Cl1 Cl4 C42 -24(2) . .
C41 Cl1 Cl4 Cl3 -155(2) . 2_655
Cl3 Cl3 C42 C42 -165(7) 2_655 3_665
Cl3 Cl3 C42 C42 -106(7) 3_665 3_665
C42 Cl3 C42 C42 -63.5(5) 2_655 3_665
Cl4 Cl3 C42 C42 26(3) 3_665 3_665
Cl3 Cl3 C42 C42 -102(7) 2_655 2_655
Cl3 Cl3 C42 C42 -43(6) 3_665 2_655
C42 Cl3 C42 C42 63.5(5) 3_665 2_655
Cl4 Cl3 C42 C42 90(2) 3_665 2_655
Cl3 Cl3 C42 Cl3 58.8(7) 3_665 2_655
C42 Cl3 C42 Cl3 165(7) 3_665 2_655
C42 Cl3 C42 Cl3 102(7) 2_655 2_655
Cl4 Cl3 C42 Cl3 -169(7) 3_665 2_655
Cl3 Cl3 C42 Cl3 -58.8(7) 2_655 3_665
C42 Cl3 C42 Cl3 106(7) 3_665 3_665
C42 Cl3 C42 Cl3 43(6) 2_655 3_665
Cl4 Cl3 C42 Cl3 133(6) 3_665 3_665
Cl3 Cl3 C42 Cl4 40(7) 2_655 .
Cl3 Cl3 C42 Cl4 98(6) 3_665 .
C42 Cl3 C42 Cl4 -155(4) 3_665 .
C42 Cl3 C42 Cl4 141(4) 2_655 .
Cl4 Cl3 C42 Cl4 -128.9(13) 3_665 .
Cl1 Cl4 C42 C42 124.1(10) . 3_665
Cl3 Cl4 C42 C42 -78(2) 2_655 3_665
Cl1 Cl4 C42 C42 -81.2(12) . 2_655
Cl3 Cl4 C42 C42 76.9(13) 2_655 2_655
Cl1 Cl4 C42 Cl3 -158.1(15) . 2_655
Cl1 Cl4 C42 Cl3 -168.5(10) . .
Cl3 Cl4 C42 Cl3 -10.3(18) 2_655 .
Cl1 Cl4 C42 Cl3 -151.8(10) . 3_665
Cl3 Cl4 C42 Cl3 6.4(17) 2_655 3_665
