#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/60/2006026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2006026
loop_
_publ_author_name
'Böhmer, V.'
'Ferguson, G.'
'Grüttner, C.'
'Vogt, W.'
_publ_section_title
;
 Intra- and Intermolecular Hydrogen Bonding in a
 Tetrahydroxycalix[4]arene
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              469
_journal_page_last               472
_journal_paper_doi               10.1107/S0108270196015508
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C45 H49 N O6, 0.5C H Cl3 '
_chemical_formula_sum            'C45.5 H49.5 Cl1.5 N O6'
_chemical_formula_weight         759.54
_chemical_name_systematic
;
11,17-Di-tert-butyl-25,26,27,28-tetrahydroxy-2,5,23-trimethyl-14-(4-nitro-
phenyl)calix[4]arene Hemichloroform Solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.622(8)
_cell_angle_beta                 104.206(10)
_cell_angle_gamma                99.248(8)
_cell_formula_units_Z            2
_cell_length_a                   10.3121(12)
_cell_length_b                   13.9765(12)
_cell_length_c                   14.973(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      17.40
_cell_measurement_theta_min      5.60
_cell_volume                     1998.3(4)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4/PC (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2  NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, ORTEPII (Johnson, 1976), PLATON (Spek, 1996a), PLUTON (Spek 1996b)'
_computing_publication_material
'NRCVAX94, SHELXL93  and WordPerfect macro PREPCIF (Ferguson, 1996)'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.2294
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6962
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        '0%, variation 1.0'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'very pale yellow'
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.290
_refine_ls_extinction_coef       0.0070(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.847
_refine_ls_goodness_of_fit_obs   1.256
_refine_ls_hydrogen_treatment    'H atoms riding (C-H 0.93-0.98, O-H 0.82\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         6962
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.849
_refine_ls_restrained_S_obs      1.253
_refine_ls_R_factor_all          0.2328
_refine_ls_R_factor_obs          0.0536
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0871P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1803
_refine_ls_wR_factor_obs         0.1323
_reflns_number_observed          2071
_reflns_number_total             6962
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1430.cif
_cod_data_source_block           9488
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0871P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0871P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C45.50 H49.50 Cl1.50 N O6'
_cod_database_code               2006026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_type_symbol
O1 1 0.5666(3) 0.3674(2) 0.2110(2) 0.0565(9) Uani d . . O
O2 1 0.6061(4) 0.5184(2) 0.1327(2) 0.0616(10) Uani d . . O
O3 1 0.2814(3) 0.4573(2) 0.0177(2) 0.0569(9) Uani d . . O
O4 1 0.2964(3) 0.3248(2) 0.1268(2) 0.0589(9) Uani d . . O
O51 1 0.6135(7) 1.0066(4) -0.1240(3) 0.127(2) Uani d . . O
O52 1 0.3960(7) 0.9657(4) -0.1865(4) 0.146(3) Uani d . . O
N51 1 0.4991(9) 0.9590(4) -0.1323(4) 0.091(2) Uani d . . N
C11 1 0.5831(5) 0.3875(3) 0.3087(3) 0.0500(13) Uani d . . C
C12 1 0.4987(5) 0.3268(3) 0.3449(3) 0.0459(12) Uani d . . C
C13 1 0.5243(5) 0.3494(4) 0.4431(3) 0.0555(14) Uani d . . C
C14 1 0.6285(5) 0.4274(4) 0.5046(3) 0.0534(13) Uani d . . C
C15 1 0.7086(5) 0.4858(4) 0.4648(4) 0.0562(13) Uani d . . C
C16 1 0.6879(5) 0.4676(3) 0.3661(3) 0.0484(13) Uani d . . C
C17 1 0.7755(5) 0.5347(3) 0.3257(3) 0.0558(14) Uani d . . C
C18 1 0.6508(6) 0.4484(4) 0.6116(3) 0.077(2) Uani d . . C
C21 1 0.6307(5) 0.6067(3) 0.2026(3) 0.0423(12) Uani d . . C
C22 1 0.7124(5) 0.6180(3) 0.2939(3) 0.0453(12) Uani d . . C
C23 1 0.7417(5) 0.7116(4) 0.3580(3) 0.0499(13) Uani d . . C
C24 1 0.6936(5) 0.7941(3) 0.3349(3) 0.0430(12) Uani d . . C
C25 1 0.6060(5) 0.7753(3) 0.2430(3) 0.0453(12) Uani d . . C
C26 1 0.5714(4) 0.6836(3) 0.1770(3) 0.0407(12) Uani d . . C
C27 1 0.4588(4) 0.6618(3) 0.0826(3) 0.0393(11) Uani d . . C
C28 1 0.7321(5) 0.8972(3) 0.4009(3) 0.0492(13) Uani d . . C
C29 1 0.8285(5) 0.9019(4) 0.4970(3) 0.073(2) Uani d . . C
C210 1 0.8061(6) 0.9712(4) 0.3571(4) 0.084(2) Uani d . . C
C211 1 0.6021(6) 0.9300(4) 0.4159(4) 0.093(2) Uani d . . C
C31 1 0.2465(5) 0.5356(3) 0.0741(3) 0.0422(12) Uani d . . C
C32 1 0.3208(4) 0.6332(3) 0.1014(3) 0.0397(11) Uani d . . C
C33 1 0.2729(5) 0.7060(3) 0.1558(3) 0.0463(12) Uani d . . C
C34 1 0.1579(5) 0.6846(3) 0.1865(3) 0.0415(12) Uani d . . C
C35 1 0.0902(5) 0.5840(3) 0.1597(3) 0.0462(12) Uani d . . C
C36 1 0.1312(5) 0.5095(3) 0.1050(3) 0.0432(12) Uani d . . C
C37 1 0.0495(5) 0.4014(3) 0.0813(3) 0.0547(13) Uani d . . C
C38 1 0.1032(5) 0.7634(3) 0.2438(3) 0.0516(13) Uani d . . C
C39 1 0.1884(5) 0.8694(3) 0.2604(4) 0.076(2) Uani d . . C
C310 1 -0.0459(5) 0.7591(4) 0.1890(4) 0.071(2) Uani d . . C
C311 1 0.1089(6) 0.7428(4) 0.3417(4) 0.083(2) Uani d . . C
C41 1 0.2076(5) 0.3180(3) 0.1820(3) 0.0477(13) Uani d . . C
C42 1 0.0872(5) 0.3519(3) 0.1631(3) 0.0435(12) Uani d . . C
C43 1 0.0014(5) 0.3392(3) 0.2195(4) 0.0571(14) Uani d . . C
C44 1 0.0345(6) 0.2957(4) 0.2954(4) 0.0635(15) Uani d . . C
C45 1 0.1567(6) 0.2635(4) 0.3126(4) 0.0623(15) Uani d . . C
C46 1 0.2470(5) 0.2739(3) 0.2582(3) 0.0486(13) Uani d . . C
C47 1 0.3828(5) 0.2397(3) 0.2793(3) 0.0506(13) Uani d . . C
C48 1 -0.0619(6) 0.2831(5) 0.3571(4) 0.093(2) Uani d . . C
C51 1 0.4680(5) 0.7461(3) 0.0310(3) 0.0439(12) Uani d . . C
C52 1 0.5945(5) 0.7997(4) 0.0334(3) 0.0571(14) Uani d . . C
C53 1 0.6047(7) 0.8702(4) -0.0184(4) 0.070(2) Uani d . . C
C54 1 0.4875(8) 0.8844(4) -0.0749(4) 0.066(2) Uani d . . C
C55 1 0.3620(6) 0.8331(4) -0.0791(4) 0.067(2) Uani d . . C
C56 1 0.3526(5) 0.7648(3) -0.0265(3) 0.0584(14) Uani d . . C
C61 1 0.3756(6) 0.1468(3) 0.3181(4) 0.071(2) Uani d . . C
C1 0.50 -0.0248(9) -0.0224(3) -0.0628(4) 0.123(6) Uani d PDU -1 C
Cl1 0.50 0.0333(14) -0.1059(6) 0.0040(6) 0.285(7) Uani d PDU -1 Cl
Cl2 0.50 0.0655(4) -0.0164(3) -0.1485(3) 0.1215(13) Uani d PDU -1 Cl
Cl3 0.50 0.0007(7) 0.0969(3) 0.0147(4) 0.122(2) Uani d PDU -1 Cl
H1 1 0.4847 0.3502 0.1822 0.085 Uiso calc R . H
H2 1 0.6081 0.4712 0.1575 0.092 Uiso calc R . H
H3 1 0.3513 0.4787 0.0045 0.085 Uiso calc R . H
H4 1 0.2752 0.3615 0.0919 0.059 Uiso calc R . H
H13 1 0.4691 0.3104 0.4689 0.067 Uiso calc R . H
H15 1 0.7785 0.5388 0.5049 0.067 Uiso calc R . H
H17A 1 0.7936 0.4937 0.2716 0.067 Uiso calc R . H
H17B 1 0.8628 0.5646 0.3735 0.067 Uiso calc R . H
H18A 1 0.6013 0.4977 0.6307 0.116 Uiso calc R . H
H18B 1 0.7469 0.4731 0.6438 0.116 Uiso calc R . H
H18C 1 0.6183 0.3878 0.6278 0.116 Uiso calc R . H
H23 1 0.7963 0.7196 0.4197 0.060 Uiso calc R . H
H25 1 0.5687 0.8273 0.2251 0.054 Uiso calc R . H
H27 1 0.4708 0.6023 0.0408 0.047 Uiso calc R . H
H29A 1 0.8502 0.9688 0.5367 0.110 Uiso calc R . H
H29B 1 0.9112 0.8834 0.4884 0.110 Uiso calc R . H
H29C 1 0.7850 0.8564 0.5266 0.110 Uiso calc R . H
H21A 1 0.8306 1.0370 0.3991 0.126 Uiso calc R . H
H21B 1 0.7465 0.9718 0.2969 0.126 Uiso calc R . H
H21C 1 0.8875 0.9510 0.3476 0.126 Uiso calc R . H
H21D 1 0.6271 0.9958 0.4581 0.140 Uiso calc R . H
H21E 1 0.5553 0.8838 0.4433 0.140 Uiso calc R . H
H21F 1 0.5427 0.9309 0.3558 0.140 Uiso calc R . H
H33 1 0.3211 0.7723 0.1722 0.056 Uiso calc R . H
H35 1 0.0134 0.5663 0.1799 0.055 Uiso calc R . H
H37A 1 -0.0477 0.4009 0.0660 0.066 Uiso calc R . H
H37B 1 0.0664 0.3626 0.0255 0.066 Uiso calc R . H
H39A 1 0.1512 0.9170 0.2966 0.114 Uiso calc R . H
H39B 1 0.1857 0.8843 0.2001 0.114 Uiso calc R . H
H39C 1 0.2817 0.8734 0.2948 0.114 Uiso calc R . H
H31A 1 -0.0810 0.8086 0.2247 0.106 Uiso calc R . H
H31B 1 -0.1012 0.6938 0.1799 0.106 Uiso calc R . H
H31C 1 -0.0485 0.7723 0.1282 0.106 Uiso calc R . H
H31D 1 0.0744 0.7925 0.3777 0.125 Uiso calc R . H
H31E 1 0.2021 0.7454 0.3753 0.125 Uiso calc R . H
H31F 1 0.0537 0.6776 0.3331 0.125 Uiso calc R . H
H43 1 -0.0807 0.3603 0.2064 0.068 Uiso calc R . H
H45 1 0.1791 0.2336 0.3628 0.075 Uiso calc R . H
H47 1 0.4043 0.2220 0.2187 0.061 Uiso calc R . H
H48A 1 -0.1463 0.2371 0.3194 0.139 Uiso calc R . H
H48B 1 -0.0806 0.3468 0.3814 0.139 Uiso calc R . H
H48C 1 -0.0196 0.2576 0.4091 0.139 Uiso calc R . H
H52 1 0.6739 0.7879 0.0706 0.068 Uiso calc R . H
H53 1 0.6900 0.9073 -0.0150 0.084 Uiso calc R . H
H55 1 0.2832 0.8445 -0.1174 0.080 Uiso calc R . H
H56 1 0.2664 0.7297 -0.0293 0.070 Uiso calc R . H
H61A 1 0.3020 0.0941 0.2752 0.106 Uiso calc R . H
H61B 1 0.3596 0.1623 0.3794 0.106 Uiso calc R . H
H61C 1 0.4607 0.1256 0.3242 0.106 Uiso calc R . H
H10 0.50 -0.1230 -0.0475 -0.0955 0.148 Uiso calc PR -1 H
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -6 4
-1 4 1
-1 2 3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O52 N51 O51 124.2(7) ?
O52 N51 C54 117.8(7) ?
O51 N51 C54 118.0(7) ?
C16 C11 O1 116.8(4) ?
C16 C11 C12 123.0(4) ?
O1 C11 C12 120.1(4) ?
C13 C12 C11 116.8(4) ?
C13 C12 C47 121.6(4) ?
C11 C12 C47 121.6(4) ?
C14 C13 C12 123.2(4) ?
C15 C14 C13 117.7(4) ?
C15 C14 C18 121.8(5) ?
C13 C14 C18 120.5(5) ?
C14 C15 C16 122.2(5) ?
C11 C16 C15 117.1(4) ?
C11 C16 C17 122.4(4) ?
C15 C16 C17 120.5(5) ?
C16 C17 C22 114.7(4) y
C22 C21 O2 121.1(4) ?
C22 C21 C26 121.3(4) ?
O2 C21 C26 117.7(4) ?
C21 C22 C23 117.7(4) ?
C21 C22 C17 122.9(4) ?
C23 C22 C17 119.3(4) ?
C22 C23 C24 123.8(4) ?
C25 C24 C23 115.1(4) ?
C25 C24 C28 120.5(4) ?
C23 C24 C28 124.4(4) ?
C26 C25 C24 123.6(4) ?
C25 C26 C21 118.3(4) ?
C25 C26 C27 121.7(4) ?
C21 C26 C27 119.7(4) ?
C26 C27 C32 108.0(3) y
C32 C27 C51 114.0(4) ?
C26 C27 C51 113.8(4) ?
C24 C28 C29 112.3(4) ?
C24 C28 C210 109.4(4) ?
C29 C28 C210 107.3(4) ?
C24 C28 C211 109.8(4) ?
C29 C28 C211 108.9(4) ?
C210 C28 C211 109.2(4) ?
C32 C31 O3 123.5(4) ?
C32 C31 C36 120.4(4) ?
O3 C31 C36 116.0(4) ?
C31 C32 C33 118.2(4) ?
C31 C32 C27 122.0(4) ?
C33 C32 C27 119.5(4) ?
C34 C33 C32 123.5(4) ?
C33 C34 C35 115.5(4) ?
C33 C34 C38 124.0(4) ?
C35 C34 C38 120.5(4) ?
C36 C35 C34 123.5(4) ?
C35 C36 C31 118.7(4) ?
C35 C36 C37 118.7(4) ?
C31 C36 C37 122.6(4) ?
C36 C37 C42 112.5(4) y
C34 C38 C39 111.7(4) ?
C34 C38 C311 109.6(4) ?
C39 C38 C311 108.0(4) ?
C34 C38 C310 109.0(4) ?
C39 C38 C310 108.5(4) ?
C311 C38 C310 110.0(4) ?
O4 C41 C42 121.9(4) ?
O4 C41 C46 115.7(5) ?
C42 C41 C46 122.3(4) ?
C43 C42 C41 118.5(4) ?
C43 C42 C37 120.7(5) ?
C41 C42 C37 120.9(4) ?
C42 C43 C44 121.8(5) ?
C45 C44 C43 117.9(5) ?
C45 C44 C48 121.4(5) ?
C43 C44 C48 120.7(5) ?
C46 C45 C44 123.0(5) ?
C45 C46 C41 116.5(5) ?
C45 C46 C47 122.3(4) ?
C41 C46 C47 121.2(4) ?
C61 C47 C12 112.0(4) ?
C61 C47 C46 113.5(4) ?
C12 C47 C46 110.1(3) y
C56 C51 C52 117.5(4) ?
C56 C51 C27 121.8(4) ?
C52 C51 C27 120.4(4) ?
C53 C52 C51 121.1(5) ?
C54 C53 C52 118.7(5) ?
C55 C54 C53 121.7(5) ?
C55 C54 N51 119.8(6) ?
C53 C54 N51 118.6(6) ?
C54 C55 C56 119.3(5) ?
C55 C56 C51 121.7(5) ?
Cl2 C1 Cl1 109.0(4) ?
Cl2 C1 Cl3 111.2(3) ?
Cl1 C1 Cl3 109.4(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C11 . 1.394(5) y
O2 C21 . 1.390(5) y
O3 C31 . 1.395(5) y
O4 C41 . 1.381(5) y
O51 N51 . 1.222(7) y
O52 N51 . 1.199(7) y
N51 C54 . 1.487(7) y
C11 C16 . 1.389(6) ?
C11 C12 . 1.397(6) ?
C12 C13 . 1.388(6) ?
C12 C47 . 1.532(6) ?
C13 C14 . 1.387(6) ?
C14 C15 . 1.387(6) ?
C14 C18 . 1.521(6) ?
C15 C16 . 1.404(6) ?
C16 C17 . 1.511(6) ?
C17 C22 . 1.523(6) ?
C21 C22 . 1.382(6) ?
C21 C26 . 1.392(6) ?
C22 C23 . 1.396(6) ?
C23 C24 . 1.398(6) ?
C24 C25 . 1.395(6) ?
C24 C28 . 1.504(6) ?
C25 C26 . 1.384(6) ?
C26 C27 . 1.532(6) ?
C27 C32 . 1.524(5) ?
C27 C51 . 1.536(5) ?
C28 C29 . 1.517(6) ?
C28 C210 . 1.532(6) ?
C28 C211 . 1.537(6) ?
C31 C32 . 1.379(6) ?
C31 C36 . 1.400(6) ?
C32 C33 . 1.403(6) ?
C33 C34 . 1.384(5) ?
C34 C35 . 1.394(6) ?
C34 C38 . 1.524(6) ?
C35 C36 . 1.379(6) ?
C36 C37 . 1.533(6) ?
C37 C42 . 1.523(6) ?
C38 C39 . 1.535(6) ?
C38 C311 . 1.538(6) ?
C38 C310 . 1.541(6) ?
C41 C42 . 1.385(6) ?
C41 C46 . 1.408(6) ?
C42 C43 . 1.381(6) ?
C43 C44 . 1.391(6) ?
C44 C45 . 1.388(6) ?
C44 C48 . 1.526(7) ?
C45 C46 . 1.388(6) ?
C46 C47 . 1.533(6) ?
C47 C61 . 1.524(6) ?
C51 C56 . 1.383(6) ?
C51 C52 . 1.385(6) ?
C52 C53 . 1.378(6) ?
C53 C54 . 1.364(7) ?
C54 C55 . 1.355(7) ?
C55 C56 . 1.361(6) ?
C1 Cl2 . 1.768 ?
C1 Cl1 . 1.768 ?
C1 Cl3 . 1.768 ?
O2 O3 . 3.250(5) y
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
C16 C11 C12 C13 -0.5(7)
O1 C11 C12 C13 177.9(4)
C16 C11 C12 C47 179.2(4)
O1 C11 C12 C47 -2.4(6)
C11 C12 C13 C14 -0.5(7)
C47 C12 C13 C14 179.8(4)
C12 C13 C14 C15 0.9(7)
C12 C13 C14 C18 179.8(4)
C13 C14 C15 C16 -0.5(7)
C18 C14 C15 C16 -179.3(5)
O1 C11 C16 C15 -177.5(4)
C12 C11 C16 C15 0.9(7)
O1 C11 C16 C17 3.6(6)
C12 C11 C16 C17 -178.0(4)
C14 C15 C16 C11 -0.4(7)
C14 C15 C16 C17 178.6(4)
C11 C16 C17 C22 83.1(6)
C15 C16 C17 C22 -95.7(5)
O2 C21 C22 C23 174.7(4)
C26 C21 C22 C23 -4.5(6)
O2 C21 C22 C17 -2.8(6)
C26 C21 C22 C17 178.0(4)
C16 C17 C22 C21 -90.4(5)
C16 C17 C22 C23 92.1(5)
C21 C22 C23 C24 -0.3(6)
C17 C22 C23 C24 177.3(4)
C22 C23 C24 C25 3.6(6)
C22 C23 C24 C28 -175.6(4)
C23 C24 C25 C26 -2.3(6)
C28 C24 C25 C26 176.9(4)
C24 C25 C26 C21 -2.1(6)
C24 C25 C26 C27 170.8(4)
C22 C21 C26 C25 5.6(6)
O2 C21 C26 C25 -173.6(4)
C22 C21 C26 C27 -167.4(4)
O2 C21 C26 C27 13.3(6)
C25 C26 C27 C32 -81.8(5)
C21 C26 C27 C32 91.0(4)
C25 C26 C27 C51 45.8(5)
C21 C26 C27 C51 -141.3(4)
C25 C24 C28 C29 -179.8(4)
C23 C24 C28 C29 -0.7(6)
C25 C24 C28 C210 -60.8(5)
C23 C24 C28 C210 118.3(5)
C25 C24 C28 C211 59.0(5)
C23 C24 C28 C211 -121.9(5)
O3 C31 C32 C33 178.1(4)
C36 C31 C32 C33 -3.8(6)
O3 C31 C32 C27 -8.0(7)
C36 C31 C32 C27 170.2(4)
C26 C27 C32 C31 -105.3(5)
C51 C27 C32 C31 127.2(4)
C26 C27 C32 C33 68.6(5)
C51 C27 C32 C33 -58.9(5)
C31 C32 C33 C34 2.4(7)
C27 C32 C33 C34 -171.7(4)
C32 C33 C34 C35 0.0(6)
C32 C33 C34 C38 -178.7(4)
C33 C34 C35 C36 -1.2(6)
C38 C34 C35 C36 177.6(4)
C34 C35 C36 C31 -0.2(7)
C34 C35 C36 C37 179.2(4)
C32 C31 C36 C35 2.7(6)
O3 C31 C36 C35 -179.0(4)
C32 C31 C36 C37 -176.6(4)
O3 C31 C36 C37 1.7(6)
C35 C36 C37 C42 -79.9(5)
C31 C36 C37 C42 99.5(5)
C33 C34 C38 C39 1.9(6)
C35 C34 C38 C39 -176.7(4)
C33 C34 C38 C311 -117.7(5)
C35 C34 C38 C311 63.7(6)
C33 C34 C38 C310 121.8(5)
C35 C34 C38 C310 -56.8(5)
O4 C41 C42 C43 177.7(4)
C46 C41 C42 C43 -1.9(7)
O4 C41 C42 C37 -1.8(6)
C46 C41 C42 C37 178.6(4)
C36 C37 C42 C43 103.9(5)
C36 C37 C42 C41 -76.6(5)
C41 C42 C43 C44 1.5(7)
C37 C42 C43 C44 -179.0(4)
C42 C43 C44 C45 -0.9(7)
C42 C43 C44 C48 179.6(5)
C43 C44 C45 C46 0.7(8)
C48 C44 C45 C46 -179.9(5)
C44 C45 C46 C41 -1.1(7)
C44 C45 C46 C47 178.8(4)
O4 C41 C46 C45 -177.9(4)
C42 C41 C46 C45 1.6(6)
O4 C41 C46 C47 2.2(6)
C42 C41 C46 C47 -178.2(4)
C13 C12 C47 C61 -42.4(6)
C11 C12 C47 C61 137.9(4)
C13 C12 C47 C46 84.8(5)
C11 C12 C47 C46 -94.9(5)
C45 C46 C47 C61 33.8(6)
C41 C46 C47 C61 -146.3(4)
C45 C46 C47 C12 -92.6(5)
C41 C46 C47 C12 87.3(5)
C32 C27 C51 C56 -25.3(6)
C26 C27 C51 C56 -149.7(4)
C32 C27 C51 C52 161.1(4)
C26 C27 C51 C52 36.7(5)
C56 C51 C52 C53 1.1(7)
C27 C51 C52 C53 174.9(4)
C51 C52 C53 C54 -1.9(7)
C52 C53 C54 C55 1.8(8)
C52 C53 C54 N51 -178.7(4)
O52 N51 C54 C55 -5.6(8)
O51 N51 C54 C55 177.3(5)
O52 N51 C54 C53 174.9(6)
O51 N51 C54 C53 -2.3(8)
C53 C54 C55 C56 -0.7(8)
N51 C54 C55 C56 179.7(4)
C54 C55 C56 C51 -0.2(7)
C52 C51 C56 C55 0.0(7)
C27 C51 C56 C55 -173.8(4)
