#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:54:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180280 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/66/7116620.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_7116620
loop_
_publ_author_name
'Shafali Arora'
'Shivali Sharma'
'Venus S. Mithu'
'Chang Hee-Lee'
'Kamaljit Singh'
_publ_section_title
;
 Selective functionalization of methylene bridges of calix[6]arenes.
 Isolation and identification of stable conformers of methyl ether of
 p-tert-butylcalix[6]arene
;
_journal_coden_Cambridge         182
_journal_name_full               Chem.Commun.
_journal_page_first              4227
_journal_paper_doi               10.1039/C4cc10400E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C39 H52 Cl3 O3'
_chemical_formula_weight         675.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_audit_update_record
;
2014-07-19 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                109.657(6)
_cell_angle_beta                 95.088(4)
_cell_angle_gamma                107.141(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8070(4)
_cell_length_b                   13.8699(9)
_cell_length_c                   16.6745(11)
_cell_measurement_reflns_used    4115
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.4040
_cell_measurement_theta_min      5.0750
_cell_volume                     1996.1(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13422
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         71.31
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    2.322
_exptl_absorpt_correction_T_max  0.9129
_exptl_absorpt_correction_T_min  0.8360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.419
_refine_diff_density_rms         '0.049 ata_global'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1498P)²+0.3566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2544
_reflns_number_gt                5143
_reflns_number_total             7557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc10400e2.cif
_cod_data_source_block           gndu009
_cod_database_code               7116620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.11828(19) 0.44462(16) 0.66586(11) 0.0653(5) Uani 1 1 d . . .
O2 O -0.15950(17) 0.75145(14) 0.64712(13) 0.0648(5) Uani 1 1 d . . .
O3 O 0.17123(17) 0.83678(14) 0.45556(12) 0.0620(5) Uani 1 1 d . . .
C1 C -0.0253(2) 0.48839(19) 0.74674(14) 0.0504(5) Uani 1 1 d . . .
C2 C 0.0197(3) 0.4182(2) 0.77727(16) 0.0541(5) Uani 1 1 d . . .
C3 C 0.1146(3) 0.4634(2) 0.85788(17) 0.0623(6) Uani 1 1 d . . .
H3 H 0.1467 0.4165 0.8791 0.075 Uiso 1 1 calc R . .
C4 C 0.1644(3) 0.5740(2) 0.90855(16) 0.0630(6) Uani 1 1 d . A .
C5 C 0.1089(3) 0.6394(2) 0.87784(17) 0.0609(6) Uani 1 1 d . . .
H5 H 0.1372 0.7148 0.9130 0.073 Uiso 1 1 calc R . .
C6 C 0.0137(2) 0.5989(2) 0.79778(16) 0.0533(5) Uani 1 1 d . . .
C7 C 0.2756(4) 0.6227(3) 0.9949(2) 0.0853(9) Uani 1 1 d . . .
C8 C 0.4212(8) 0.6278(17) 0.9700(8) 0.153(7) Uani 0.61(2) 1 d P A 1
H8A H 0.4968 0.6550 1.0227 0.229 Uiso 0.61(2) 1 calc PR A 1
H8B H 0.4454 0.6770 0.9387 0.229 Uiso 0.61(2) 1 calc PR A 1
H8C H 0.4159 0.5546 0.9323 0.229 Uiso 0.61(2) 1 calc PR A 1
C9 C 0.2480(13) 0.5441(9) 1.0427(6) 0.115(4) Uani 0.61(2) 1 d P A 1
H9A H 0.2504 0.4735 1.0048 0.172 Uiso 0.61(2) 1 calc PR A 1
H9B H 0.1521 0.5343 1.0582 0.172 Uiso 0.61(2) 1 calc PR A 1
H9C H 0.3237 0.5743 1.0958 0.172 Uiso 0.61(2) 1 calc PR A 1
C10 C 0.276(3) 0.7278(12) 1.0548(9) 0.210(13) Uani 0.61(2) 1 d P A 1
H10A H 0.1760 0.7220 1.0623 0.315 Uiso 0.61(2) 1 calc PR A 1
H10B H 0.3131 0.7838 1.0310 0.315 Uiso 0.61(2) 1 calc PR A 1
H10C H 0.3382 0.7481 1.1114 0.315 Uiso 0.61(2) 1 calc PR A 1
C8A C 0.392(2) 0.722(2) 0.9993(14) 0.172(14) Uani 0.39(2) 1 d P A 2
H8A1 H 0.4166 0.7780 1.0582 0.259 Uiso 0.39(2) 1 calc PR A 2
H8A2 H 0.3577 0.7494 0.9573 0.259 Uiso 0.39(2) 1 calc PR A 2
H8A3 H 0.4788 0.7041 0.9854 0.259 Uiso 0.39(2) 1 calc PR A 2
C9A C 0.346(4) 0.548(3) 1.0073(14) 0.23(2) Uani 0.39(2) 1 d P A 2
H9A1 H 0.4248 0.5863 1.0590 0.343 Uiso 0.39(2) 1 calc PR A 2
H9A2 H 0.3852 0.5188 0.9560 0.343 Uiso 0.39(2) 1 calc PR A 2
H9A3 H 0.2734 0.4870 1.0150 0.343 Uiso 0.39(2) 1 calc PR A 2
C10A C 0.198(2) 0.654(4) 1.0650(9) 0.32(3) Uani 0.39(2) 1 d P A 2
H10D H 0.1100 0.6648 1.0420 0.485 Uiso 0.39(2) 1 calc PR A 2
H10E H 0.2613 0.7225 1.1117 0.485 Uiso 0.39(2) 1 calc PR A 2
H10F H 0.1696 0.5967 1.0882 0.485 Uiso 0.39(2) 1 calc PR A 2
C11 C -0.0456(4) 0.4476(3) 0.59576(18) 0.0756(8) Uani 1 1 d . . .
H11A H -0.0016 0.5234 0.6014 0.113 Uiso 1 1 calc R . .
H11B H -0.1161 0.4057 0.5402 0.113 Uiso 1 1 calc R . .
H11C H 0.0309 0.4157 0.5976 0.113 Uiso 1 1 calc R . .
C12 C -0.0515(3) 0.6706(2) 0.76709(17) 0.0588(6) Uani 1 1 d . . .
H12 H -0.1410 0.6204 0.7213 0.071 Uiso 1 1 calc R . .
C13 C -0.0098(2) 0.77717(19) 0.66846(16) 0.0530(5) Uani 1 1 d . . .
C14 C 0.0492(2) 0.73663(19) 0.72443(16) 0.0545(6) Uani 1 1 d . . .
C15 C 0.1995(3) 0.7650(2) 0.74389(17) 0.0611(6) Uani 1 1 d . . .
H15 H 0.2404 0.7361 0.7802 0.073 Uiso 1 1 calc R . .
C16 C 0.2932(3) 0.8342(2) 0.71222(18) 0.0641(7) Uani 1 1 d . . .
C17 C 0.2298(3) 0.8761(2) 0.66030(17) 0.0606(6) Uani 1 1 d . . .
H17 H 0.2914 0.9248 0.6392 0.073 Uiso 1 1 calc R . .
C18 C 0.0797(3) 0.84932(19) 0.63805(15) 0.0529(5) Uani 1 1 d . . .
C19 C 0.4572(3) 0.8600(4) 0.7352(2) 0.0902(11) Uani 1 1 d . . .
C20 C 0.4849(6) 0.7488(6) 0.7010(6) 0.195(3) Uani 1 1 d . . .
H20A H 0.5899 0.7630 0.7062 0.292 Uiso 1 1 calc R . .
H20B H 0.4352 0.7078 0.6398 0.292 Uiso 1 1 calc R . .
H20C H 0.4468 0.7061 0.7356 0.292 Uiso 1 1 calc R . .
C21 C 0.5113(5) 0.9016(8) 0.8306(4) 0.211(4) Uani 1 1 d . . .
H21A H 0.6111 0.9019 0.8427 0.316 Uiso 1 1 calc R . .
H21B H 0.4479 0.8544 0.8549 0.316 Uiso 1 1 calc R . .
H21C H 0.5106 0.9761 0.8575 0.316 Uiso 1 1 calc R . .
C22 C 0.5412(4) 0.9295(7) 0.6923(5) 0.205(4) Uani 1 1 d . . .
H22A H 0.5401 1.0039 0.7191 0.308 Uiso 1 1 calc R . .
H22B H 0.4966 0.8993 0.6301 0.308 Uiso 1 1 calc R . .
H22C H 0.6422 0.9311 0.6994 0.308 Uiso 1 1 calc R . .
C23 C -0.2343(3) 0.6455(2) 0.5794(2) 0.0788(9) Uani 1 1 d . . .
H23A H -0.1942 0.6413 0.5270 0.118 Uiso 1 1 calc R . .
H23B H -0.3385 0.6340 0.5661 0.118 Uiso 1 1 calc R . .
H23C H -0.2209 0.5891 0.5990 0.118 Uiso 1 1 calc R . .
C24 C 0.0166(3) 0.9053(2) 0.58762(17) 0.0578(6) Uani 1 1 d . . .
H24A H -0.0546 0.9325 0.6183 0.069 Uiso 1 1 calc R . .
H24B H 0.0967 0.9696 0.5892 0.069 Uiso 1 1 calc R . .
C25 C 0.0215(2) 0.80589(18) 0.43032(16) 0.0512(5) Uani 1 1 d . . .
C26 C -0.0581(2) 0.83587(18) 0.49349(15) 0.0503(5) Uani 1 1 d . . .
C37 C -0.1008(3) 0.7473(2) 0.8393(2) 0.0756(8) Uani 1 1 d . . .
H37A H -0.0158 0.7955 0.8875 0.091 Uiso 1 1 calc R . .
H37B H -0.1371 0.7941 0.8160 0.091 Uiso 1 1 calc R . .
C27 C -0.2093(2) 0.80082(19) 0.46822(16) 0.0536(5) Uani 1 1 d . . .
H27 H -0.2640 0.8219 0.5110 0.064 Uiso 1 1 calc R . .
C28 C -0.2832(2) 0.73607(19) 0.38268(16) 0.0551(6) Uani 1 1 d . B .
C29 C -0.1989(3) 0.7068(2) 0.32232(17) 0.0572(6) Uani 1 1 d . . .
H29 H -0.2469 0.6620 0.2636 0.069 Uiso 1 1 calc R . .
C30 C -0.0480(3) 0.74015(19) 0.34383(16) 0.0541(6) Uani 1 1 d . . .
C31 C -0.4497(3) 0.6965(3) 0.35604(19) 0.0687(7) Uani 1 1 d . . .
C32 C -0.5222(5) 0.7337(6) 0.4329(4) 0.086(2) Uani 0.689(15) 1 d P B 1
H32A H -0.6280 0.7087 0.4119 0.129 Uiso 0.689(15) 1 calc PR B 1
H32B H -0.4839 0.8135 0.4606 0.129 Uiso 0.689(15) 1 calc PR B 1
H32C H -0.5012 0.7027 0.4754 0.129 Uiso 0.689(15) 1 calc PR B 1
C33 C -0.5088(7) 0.5742(6) 0.3138(9) 0.153(6) Uani 0.689(15) 1 d P B 1
H33A H -0.4831 0.5433 0.3554 0.229 Uiso 0.689(15) 1 calc PR B 1
H33B H -0.4667 0.5503 0.2627 0.229 Uiso 0.689(15) 1 calc PR B 1
H33C H -0.6152 0.5492 0.2958 0.229 Uiso 0.689(15) 1 calc PR B 1
C34 C -0.4905(7) 0.7483(12) 0.2931(6) 0.140(5) Uani 0.689(15) 1 d P B 1
H34A H -0.4591 0.7194 0.2386 0.210 Uiso 0.689(15) 1 calc PR B 1
H34B H -0.4419 0.8277 0.3198 0.210 Uiso 0.689(15) 1 calc PR B 1
H34C H -0.5965 0.7308 0.2810 0.210 Uiso 0.689(15) 1 calc PR B 1
C32A C -0.5016(17) 0.7888(17) 0.387(2) 0.160(15) Uani 0.311(15) 1 d P B 2
H32D H -0.6085 0.7620 0.3729 0.240 Uiso 0.311(15) 1 calc PR B 2
H32E H -0.4639 0.8397 0.3587 0.240 Uiso 0.311(15) 1 calc PR B 2
H32F H -0.4672 0.8265 0.4503 0.240 Uiso 0.311(15) 1 calc PR B 2
C33A C -0.5140(13) 0.612(2) 0.3939(17) 0.142(13) Uani 0.311(15) 1 d P B 2
H33D H -0.6205 0.5839 0.3755 0.213 Uiso 0.311(15) 1 calc PR B 2
H33E H -0.4867 0.6460 0.4577 0.213 Uiso 0.311(15) 1 calc PR B 2
H33F H -0.4763 0.5521 0.3731 0.213 Uiso 0.311(15) 1 calc PR B 2
C34A C -0.5023(14) 0.633(2) 0.2543(11) 0.135(9) Uani 0.311(15) 1 d P B 2
H34D H -0.4671 0.5710 0.2360 0.202 Uiso 0.311(15) 1 calc PR B 2
H34E H -0.4632 0.6819 0.2248 0.202 Uiso 0.311(15) 1 calc PR B 2
H34F H -0.6091 0.6056 0.2390 0.202 Uiso 0.311(15) 1 calc PR B 2
C35 C 0.2525(3) 0.9306(2) 0.4410(3) 0.0891(10) Uani 1 1 d . . .
H35A H 0.2280 0.9178 0.3792 0.134 Uiso 1 1 calc R . .
H35B H 0.3571 0.9451 0.4580 0.134 Uiso 1 1 calc R . .
H35C H 0.2286 0.9936 0.4759 0.134 Uiso 1 1 calc R . .
C36 C 0.0370(3) 0.7032(2) 0.27500(19) 0.0633(6) Uani 1 1 d . . .
H36A H 0.0345 0.7414 0.2347 0.076 Uiso 1 1 calc R . .
H36B H 0.1401 0.7252 0.3038 0.076 Uiso 1 1 calc R . .
C38 C -0.2198(5) 0.6861(4) 0.8745(3) 0.1121(14) Uani 1 1 d . . .
H38A H -0.3074 0.6432 0.8282 0.168 Uiso 1 1 calc R . .
H38B H -0.2428 0.7383 0.9228 0.168 Uiso 1 1 calc R . .
H38C H -0.1861 0.6372 0.8953 0.168 Uiso 1 1 calc R . .
C101 C 0.1199(6) 0.0433(4) 0.8526(3) 0.1256(15) Uani 1 1 d . . .
Cl1 Cl 0.2410(13) 0.1608(12) 0.8497(10) 0.323(10) Uani 0.371(12) 1 d P C 1
Cl2 Cl -0.0196(15) 0.0690(12) 0.8945(9) 0.258(7) Uani 0.371(12) 1 d P C 1
Cl3 Cl 0.2373(18) 0.0409(13) 0.9303(14) 0.339(10) Uani 0.371(12) 1 d P C 1
Cl1A Cl 0.2124(7) 0.1398(3) 0.8147(4) 0.171(2) Uani 0.629(12) 1 d P C 2
Cl2A Cl -0.0496(6) 0.0432(5) 0.8546(8) 0.222(4) Uani 0.629(12) 1 d P C 2
Cl3A Cl 0.2150(6) 0.0467(3) 0.9493(2) 0.170(2) Uani 0.629(12) 1 d P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C1 O1 C11 114.2(2) . .
C13 O2 C23 113.9(2) . .
C25 O3 C35 114.46(19) . .
O1 C1 C6 119.9(2) . .
O1 C1 C2 118.5(2) . .
C6 C1 C2 121.4(2) . .
C3 C2 C1 117.9(2) . .
C3 C2 C36 121.5(2) . 2_566
C1 C2 C36 120.6(2) . 2_566
C4 C3 C2 122.7(2) . .
C4 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
C3 C4 C5 117.1(2) . .
C3 C4 C7 121.7(2) . .
C5 C4 C7 121.2(3) . .
C4 C5 C6 122.7(2) . .
C4 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C5 C6 C1 117.8(2) . .
C5 C6 C12 122.0(2) . .
C1 C6 C12 120.2(2) . .
C10 C7 C9A 131.5(9) . .
C10 C7 C10A 46.4(17) . .
C9A C7 C10A 110(2) . .
C10 C7 C8A 62.8(12) . .
C9A C7 C8A 107.7(17) . .
C10A C7 C8A 108.4(18) . .
C10 C7 C8 113.2(11) . .
C9A C7 C8 60.4(15) . .
C10A C7 C8 146.9(9) . .
C8A C7 C8 54.0(12) . .
C10 C7 C9 107.5(9) . .
C9A C7 C9 45.7(15) . .
C10A C7 C9 68(2) . .
C8A C7 C9 138.4(8) . .
C8 C7 C9 105.4(7) . .
C10 C7 C4 114.4(5) . .
C9A C7 C4 113.4(9) . .
C10A C7 C4 107.1(8) . .
C8A C7 C4 110.0(7) . .
C8 C7 C4 105.5(5) . .
C9 C7 C4 110.5(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
C7 C8A H8A1 109.5 . .
C7 C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7 C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C7 C9A H9A1 109.5 . .
C7 C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C7 C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C7 C10A H10D 109.5 . .
C7 C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C7 C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
O1 C11 H11A 109.5 . .
O1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C6 C12 C14 113.36(19) . .
C6 C12 C37 113.2(2) . .
C14 C12 C37 109.6(2) . .
C6 C12 H12 106.7 . .
C14 C12 H12 106.7 . .
C37 C12 H12 106.7 . .
O2 C13 C18 118.5(2) . .
O2 C13 C14 120.2(2) . .
C18 C13 C14 121.2(2) . .
C15 C14 C13 117.9(2) . .
C15 C14 C12 122.2(2) . .
C13 C14 C12 119.8(2) . .
C14 C15 C16 122.7(2) . .
C14 C15 H15 118.7 . .
C16 C15 H15 118.7 . .
C17 C16 C15 117.2(2) . .
C17 C16 C19 123.3(2) . .
C15 C16 C19 119.6(2) . .
C16 C17 C18 122.5(2) . .
C16 C17 H17 118.8 . .
C18 C17 H17 118.8 . .
C17 C18 C13 118.5(2) . .
C17 C18 C24 120.2(2) . .
C13 C18 C24 121.1(2) . .
C21 C19 C22 113.9(5) . .
C21 C19 C16 111.5(3) . .
C22 C19 C16 113.0(3) . .
C21 C19 C20 103.3(5) . .
C22 C19 C20 107.0(5) . .
C16 C19 C20 107.2(3) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O2 C23 H23A 109.5 . .
O2 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O2 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C26 C24 C18 116.06(19) . .
C26 C24 H24A 108.3 . .
C18 C24 H24A 108.3 . .
C26 C24 H24B 108.3 . .
C18 C24 H24B 108.3 . .
H24A C24 H24B 107.4 . .
O3 C25 C26 118.7(2) . .
O3 C25 C30 120.1(2) . .
C26 C25 C30 121.1(2) . .
C25 C26 C27 118.4(2) . .
C25 C26 C24 121.3(2) . .
C27 C26 C24 120.3(2) . .
C38 C37 C12 112.6(3) . .
C38 C37 H37A 109.1 . .
C12 C37 H37A 109.1 . .
C38 C37 H37B 109.1 . .
C12 C37 H37B 109.1 . .
H37A C37 H37B 107.8 . .
C28 C27 C26 122.5(2) . .
C28 C27 H27 118.8 . .
C26 C27 H27 118.8 . .
C29 C28 C27 116.9(2) . .
C29 C28 C31 121.2(2) . .
C27 C28 C31 122.0(2) . .
C30 C29 C28 123.0(2) . .
C30 C29 H29 118.5 . .
C28 C29 H29 118.5 . .
C29 C30 C25 118.1(2) . .
C29 C30 C36 120.2(2) . .
C25 C30 C36 121.6(2) . .
C32A C31 C33 139.8(8) . .
C32A C31 C33A 111.0(16) . .
C33 C31 C33A 49.9(10) . .
C32A C31 C28 110.2(7) . .
C33 C31 C28 109.7(4) . .
C33A C31 C28 108.5(5) . .
C32A C31 C32 48.8(13) . .
C33 C31 C32 109.2(5) . .
C33A C31 C32 64.2(12) . .
C28 C31 C32 112.9(3) . .
C32A C31 C34 59.8(13) . .
C33 C31 C34 111.1(7) . .
C33A C31 C34 142.6(6) . .
C28 C31 C34 108.6(4) . .
C32 C31 C34 105.3(5) . .
C32A C31 C34A 111.6(13) . .
C33 C31 C34A 57.1(9) . .
C33A C31 C34A 104.5(12) . .
C28 C31 C34A 110.9(6) . .
C32 C31 C34A 136.1(7) . .
C34 C31 C34A 56.5(9) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
C31 C32A H32D 109.5 . .
C31 C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C31 C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
C31 C33A H33D 109.5 . .
C31 C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C31 C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
C31 C34A H34D 109.5 . .
C31 C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
C31 C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
O3 C35 H35A 109.5 . .
O3 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O3 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C2 C36 C30 114.2(2) 2_566 .
C2 C36 H36A 108.7 2_566 .
C30 C36 H36A 108.7 . .
C2 C36 H36B 108.7 2_566 .
C30 C36 H36B 108.7 . .
H36A C36 H36B 107.6 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
Cl2A C101 Cl2 21.9(6) . .
Cl2A C101 Cl3 127.6(7) . .
Cl2 C101 Cl3 108.4(8) . .
Cl2A C101 Cl1A 110.1(5) . .
Cl2 C101 Cl1A 113.3(7) . .
Cl3 C101 Cl1A 108.1(8) . .
Cl2A C101 Cl1 114.8(7) . .
Cl2 C101 Cl1 110.4(10) . .
Cl3 C101 Cl1 92.7(9) . .
Cl1A C101 Cl1 18.6(5) . .
Cl2A C101 Cl3A 114.8(5) . .
Cl2 C101 Cl3A 95.4(6) . .
Cl3 C101 Cl3A 13.0(7) . .
Cl1A C101 Cl3A 114.9(4) . .
Cl1 C101 Cl3A 97.7(5) . .
C101 Cl1 Cl3 42.7(5) . .
C101 Cl3 Cl1 44.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.387(3) .
O1 C11 1.428(3) .
O2 C13 1.387(3) .
O2 C23 1.440(3) .
O3 C25 1.383(3) .
O3 C35 1.422(3) .
C1 C6 1.393(3) .
C1 C2 1.395(3) .
C2 C3 1.391(4) .
C2 C36 1.509(4) 2_566
C3 C4 1.385(4) .
C3 H3 0.9500 .
C4 C5 1.391(4) .
C4 C7 1.534(4) .
C5 C6 1.391(3) .
C5 H5 0.9500 .
C6 C12 1.523(3) .
C7 C10 1.464(11) .
C7 C9A 1.464(18) .
C7 C10A 1.468(17) .
C7 C8A 1.481(18) .
C7 C8 1.511(11) .
C7 C9 1.532(9) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C14 1.533(3) .
C12 C37 1.536(4) .
C12 H12 1.0000 .
C13 C18 1.390(3) .
C13 C14 1.404(3) .
C14 C15 1.386(3) .
C15 C16 1.398(4) .
C15 H15 0.9500 .
C16 C17 1.389(3) .
C16 C19 1.523(3) .
C17 C18 1.390(3) .
C17 H17 0.9500 .
C18 C24 1.525(3) .
C19 C21 1.483(6) .
C19 C22 1.491(6) .
C19 C20 1.568(8) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C26 1.514(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.391(3) .
C25 C30 1.397(3) .
C26 C27 1.393(3) .
C37 C38 1.518(5) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C27 C28 1.392(3) .
C27 H27 0.9500 .
C28 C29 1.390(4) .
C28 C31 1.530(3) .
C29 C30 1.387(3) .
C29 H29 0.9500 .
C30 C36 1.517(4) .
C31 C32A 1.467(17) .
C31 C33 1.501(8) .
C31 C33A 1.516(13) .
C31 C32 1.533(6) .
C31 C34 1.543(8) .
C31 C34A 1.579(17) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C34A H34D 0.9800 .
C34A H34E 0.9800 .
C34A H34F 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C2 1.509(4) 2_566
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C101 Cl2A 1.665(8) .
C101 Cl2 1.666(14) .
C101 Cl3 1.67(2) .
C101 Cl1A 1.722(7) .
C101 Cl1 1.730(11) .
C101 Cl3A 1.769(7) .
Cl1 Cl3 2.46(3) .
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
C11 O1 C1 C6 90.1(3) . .
C11 O1 C1 C2 -93.9(3) . .
O1 C1 C2 C3 179.1(2) . .
C6 C1 C2 C3 -5.0(3) . .
O1 C1 C2 C36 -2.6(3) . 2_566
C6 C1 C2 C36 173.4(2) . 2_566
C1 C2 C3 C4 0.6(4) . .
C36 C2 C3 C4 -177.7(2) 2_566 .
C2 C3 C4 C5 3.5(4) . .
C2 C3 C4 C7 -176.5(3) . .
C3 C4 C5 C6 -3.5(4) . .
C7 C4 C5 C6 176.6(3) . .
C4 C5 C6 C1 -0.6(4) . .
C4 C5 C6 C12 177.0(2) . .
O1 C1 C6 C5 -179.1(2) . .
C2 C1 C6 C5 5.0(3) . .
O1 C1 C6 C12 3.2(3) . .
C2 C1 C6 C12 -172.7(2) . .
C3 C4 C7 C10 -158.1(13) . .
C5 C4 C7 C10 21.8(14) . .
C3 C4 C7 C9A 13(2) . .
C5 C4 C7 C9A -167(2) . .
C3 C4 C7 C10A -109(2) . .
C5 C4 C7 C10A 71(2) . .
C3 C4 C7 C8A 133.5(17) . .
C5 C4 C7 C8A -46.5(18) . .
C3 C4 C7 C8 76.8(9) . .
C5 C4 C7 C8 -103.2(9) . .
C3 C4 C7 C9 -36.6(7) . .
C5 C4 C7 C9 143.4(6) . .
C5 C6 C12 C14 83.7(3) . .
C1 C6 C12 C14 -98.7(3) . .
C5 C6 C12 C37 -42.0(3) . .
C1 C6 C12 C37 135.7(2) . .
C23 O2 C13 C18 103.5(3) . .
C23 O2 C13 C14 -80.8(3) . .
O2 C13 C14 C15 -179.8(2) . .
C18 C13 C14 C15 -4.2(4) . .
O2 C13 C14 C12 -4.4(4) . .
C18 C13 C14 C12 171.2(2) . .
C6 C12 C14 C15 -25.7(3) . .
C37 C12 C14 C15 101.8(3) . .
C6 C12 C14 C13 159.1(2) . .
C37 C12 C14 C13 -73.4(3) . .
C13 C14 C15 C16 2.0(4) . .
C12 C14 C15 C16 -173.4(2) . .
C14 C15 C16 C17 0.9(4) . .
C14 C15 C16 C19 -178.9(3) . .
C15 C16 C17 C18 -1.6(4) . .
C19 C16 C17 C18 178.2(3) . .
C16 C17 C18 C13 -0.6(4) . .
C16 C17 C18 C24 174.6(2) . .
O2 C13 C18 C17 179.3(2) . .
C14 C13 C18 C17 3.6(4) . .
O2 C13 C18 C24 4.1(3) . .
C14 C13 C18 C24 -171.5(2) . .
C17 C16 C19 C21 126.7(5) . .
C15 C16 C19 C21 -53.5(6) . .
C17 C16 C19 C22 -3.2(6) . .
C15 C16 C19 C22 176.6(5) . .
C17 C16 C19 C20 -120.9(5) . .
C15 C16 C19 C20 58.9(5) . .
C17 C18 C24 C26 108.2(3) . .
C13 C18 C24 C26 -76.8(3) . .
C35 O3 C25 C26 -99.5(3) . .
C35 O3 C25 C30 84.5(3) . .
O3 C25 C26 C27 -177.47(19) . .
C30 C25 C26 C27 -1.4(3) . .
O3 C25 C26 C24 2.8(3) . .
C30 C25 C26 C24 178.8(2) . .
C18 C24 C26 C25 -72.1(3) . .
C18 C24 C26 C27 108.2(2) . .
C6 C12 C37 C38 -61.7(4) . .
C14 C12 C37 C38 170.6(3) . .
C25 C26 C27 C28 0.8(3) . .
C24 C26 C27 C28 -179.4(2) . .
C26 C27 C28 C29 0.2(3) . .
C26 C27 C28 C31 178.9(2) . .
C27 C28 C29 C30 -0.7(4) . .
C31 C28 C29 C30 -179.5(2) . .
C28 C29 C30 C25 0.1(4) . .
C28 C29 C30 C36 178.7(2) . .
O3 C25 C30 C29 176.95(19) . .
C26 C25 C30 C29 1.0(3) . .
O3 C25 C30 C36 -1.6(3) . .
C26 C25 C30 C36 -177.5(2) . .
C29 C28 C31 C32A -129.8(15) . .
C27 C28 C31 C32A 51.5(16) . .
C29 C28 C31 C33 55.4(7) . .
C27 C28 C31 C33 -123.2(7) . .
C29 C28 C31 C33A 108.4(13) . .
C27 C28 C31 C33A -70.2(13) . .
C29 C28 C31 C32 177.5(4) . .
C27 C28 C31 C32 -1.2(5) . .
C29 C28 C31 C34 -66.1(6) . .
C27 C28 C31 C34 115.2(6) . .
C29 C28 C31 C34A -5.8(12) . .
C27 C28 C31 C34A 175.5(12) . .
C29 C30 C36 C2 -49.8(3) . 2_566
C25 C30 C36 C2 128.6(2) . 2_566
Cl2A C101 Cl1 Cl3 134.0(7) . .
Cl2 C101 Cl1 Cl3 110.8(8) . .
Cl1A C101 Cl1 Cl3 -147(2) . .
Cl3A C101 Cl1 Cl3 12.0(6) . .
Cl2A C101 Cl3 Cl1 -124.5(10) . .
Cl2 C101 Cl3 Cl1 -112.5(10) . .
Cl1A C101 Cl3 Cl1 10.6(7) . .
Cl3A C101 Cl3 Cl1 -113(3) . .
