#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/16/7211628.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_7211628
loop_
_publ_author_name
'Garcia, Thelma Y.'
'Olmstead, Marilyn M.'
'Fettinger, James C.'
'Balch, Alan L.'
_publ_section_title
;
 Crystallization of chloroindium(iii)octaethylporphyrin into a clamshell
 motif to engulf guest molecules
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              866
_journal_paper_doi               10.1039/b911180h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C36 H44 Cl In, 1.0(C6 H5 Cl), 0.5(C6 H5 Cl)'
_chemical_formula_sum            'C45 H51.5 Cl2.5 In N4'
_chemical_formula_weight         851.85
_chemical_name_common            ClInOEP.1.5chlorobenzene
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 124.679(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8189(7)
_cell_length_b                   17.9548(6)
_cell_length_c                   14.0980(5)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.8
_cell_volume                     4125.5(3)
_computing_cell_refinement       'SAINT 7.16 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'SAINT 7.16 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       ω
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28608
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5479
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0252P)²+5.7486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                5300
_reflns_number_total             5479
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b911180h.txt
_cod_data_source_block           tg38
_cod_original_cell_volume        4125.5(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C45 H51.50 Cl2.50 In N4'
_cod_database_code               7211628
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
In1 In 0.368398(7) 0.0000 0.150337(10) 0.01293(4) Uani 1 2 d S . .
Cl1 Cl 0.26389(3) 0.0000 0.18841(5) 0.02459(10) Uani 1 2 d S . .
N1 N 0.33050(7) 0.08210(7) 0.01786(9) 0.0155(2) Uani 1 1 d . . .
N2 N 0.45602(7) 0.08179(6) 0.26754(9) 0.0157(2) Uani 1 1 d . . .
C1 C 0.27728(8) 0.07010(8) -0.09886(11) 0.0164(2) Uani 1 1 d . . .
C2 C 0.25483(8) 0.14130(8) -0.15815(11) 0.0185(3) Uani 1 1 d . . .
C3 C 0.29598(8) 0.19559(8) -0.07599(11) 0.0174(2) Uani 1 1 d . . .
C4 C 0.34359(8) 0.15753(8) 0.03479(11) 0.0159(2) Uani 1 1 d . . .
C5 C 0.39650(8) 0.19173(8) 0.14182(11) 0.0165(2) Uani 1 1 d . . .
H5 H 0.3962 0.2446 0.1420 0.020 Uiso 1 1 calc R . .
C6 C 0.51869(8) 0.06994(8) 0.38154(11) 0.0153(2) Uani 1 1 d . . .
C7 C 0.51058(8) 0.19507(8) 0.35572(11) 0.0163(2) Uani 1 1 d . . .
C8 C 0.55310(8) 0.14096(8) 0.43753(11) 0.0160(2) Uani 1 1 d . . .
C10 C 0.54608(11) 0.0000 0.43327(16) 0.0162(3) Uani 1 2 d S . .
H10 H 0.5885 0.0000 0.5134 0.019 Uiso 1 2 calc SR . .
C11 C 0.44987(8) 0.15740(7) 0.24883(11) 0.0157(2) Uani 1 1 d . . .
C20 C 0.25216(11) 0.0000 -0.15075(16) 0.0175(4) Uani 1 2 d S . .
H20 H 0.2129 0.0000 -0.2320 0.021 Uiso 1 2 calc SR . .
C21 C 0.19989(10) 0.15051(9) -0.28716(12) 0.0255(3) Uani 1 1 d . . .
H21A H 0.1746 0.2006 -0.3055 0.031 Uiso 1 1 calc R . .
H21B H 0.1552 0.1133 -0.3196 0.031 Uiso 1 1 calc R . .
C22 C 0.24550(12) 0.14120(13) -0.34461(14) 0.0412(5) Uani 1 1 d . . .
H22A H 0.2068 0.1467 -0.4283 0.062 Uiso 1 1 calc R . .
H22B H 0.2706 0.0917 -0.3269 0.062 Uiso 1 1 calc R . .
H22C H 0.2883 0.1793 -0.3154 0.062 Uiso 1 1 calc R . .
C23 C 0.29797(9) 0.27820(8) -0.09240(12) 0.0204(3) Uani 1 1 d . . .
H23A H 0.2964 0.3047 -0.0321 0.025 Uiso 1 1 calc R . .
H23B H 0.2483 0.2925 -0.1682 0.025 Uiso 1 1 calc R . .
C24 C 0.37421(10) 0.30314(9) -0.08665(14) 0.0275(3) Uani 1 1 d . . .
H24A H 0.3718 0.3570 -0.0991 0.041 Uiso 1 1 calc R . .
H24B H 0.3760 0.2774 -0.1465 0.041 Uiso 1 1 calc R . .
H24C H 0.4236 0.2909 -0.0107 0.041 Uiso 1 1 calc R . .
C25 C 0.52620(9) 0.27749(8) 0.36679(12) 0.0202(3) Uani 1 1 d . . .
H25A H 0.5563 0.2920 0.4490 0.024 Uiso 1 1 calc R . .
H25B H 0.4732 0.3044 0.3240 0.024 Uiso 1 1 calc R . .
C26 C 0.57630(10) 0.30003(9) 0.31940(15) 0.0286(3) Uani 1 1 d . . .
H26A H 0.5867 0.3538 0.3293 0.043 Uiso 1 1 calc R . .
H26B H 0.5456 0.2875 0.2372 0.043 Uiso 1 1 calc R . .
H26C H 0.6287 0.2732 0.3614 0.043 Uiso 1 1 calc R . .
C27 C 0.62472(8) 0.14989(8) 0.56097(11) 0.0188(3) Uani 1 1 d . . .
H27A H 0.6219 0.1109 0.6082 0.023 Uiso 1 1 calc R . .
H27B H 0.6208 0.1989 0.5897 0.023 Uiso 1 1 calc R . .
C28 C 0.70729(9) 0.14447(12) 0.57625(14) 0.0321(4) Uani 1 1 d . . .
H28A H 0.7517 0.1475 0.6585 0.048 Uiso 1 1 calc R . .
H28B H 0.7124 0.1856 0.5350 0.048 Uiso 1 1 calc R . .
H28C H 0.7107 0.0969 0.5451 0.048 Uiso 1 1 calc R . .
Cl2 Cl 0.03450(19) -0.0083(10) 0.4682(2) 0.083(3) Uani 0.25 1 d PG A -1
C37 C 0.03899(14) 0.0001(6) 0.34884(17) 0.0308(10) Uiso 0.25 1 d PG A -1
C38 C -0.03322(17) 0.0083(5) 0.2410(2) 0.047(2) Uiso 0.25 1 d PG A -1
H38 H -0.0835 0.0098 0.2321 0.056 Uiso 0.25 1 d PG A -1
C39 C -0.0291(2) 0.0144(5) 0.1467(2) 0.056(2) Uiso 0.25 1 d PG A -1
H39 H -0.0771 0.0204 0.0734 0.067 Uiso 0.25 1 d PG A -1
C40 C 0.0458(3) 0.0115(6) 0.1601(3) 0.053(2) Uiso 0.25 1 d PG A -1
H40 H 0.0478 0.0155 0.0960 0.064 Uiso 0.25 1 d PG A -1
C41 C 0.1174(2) 0.0028(10) 0.2689(3) 0.0391(15) Uiso 0.25 1 d PG A -1
H41 H 0.1676 0.0005 0.2779 0.047 Uiso 0.25 1 d PG A -1
C42 C 0.11454(16) -0.0026(10) 0.3646(2) 0.0333(12) Uiso 0.25 1 d PG A -1
H42 H 0.1625 -0.0079 0.4380 0.040 Uiso 0.25 1 d PG A -1
Cl3 Cl -0.09942(16) -0.0086(14) 0.0838(2) 0.049(4) Uani 0.13 1 d PG B -2
C43 C -0.00203(15) -0.0057(10) 0.2123(2) 0.029(2) Uiso 0.13 1 d PG B -2
C44 C 0.06554(18) -0.002(2) 0.2076(3) 0.0230(19) Uiso 0.13 1 d PG B -2
H44 H 0.0593 -0.0008 0.1370 0.028 Uiso 0.13 1 d PG B -2
C45 C 0.14263(18) 0.000(3) 0.3100(4) 0.0157(13) Uiso 0.13 1 d PG B -2
H45 H 0.1888 0.0025 0.3084 0.019 Uiso 0.13 1 d PG B -2
C46 C 0.15179(19) -0.0029(18) 0.4150(3) 0.024(2) Uiso 0.13 1 d PG B -2
H46 H 0.2039 -0.0019 0.4835 0.029 Uiso 0.13 1 d PG B -2
C47 C 0.0832(2) -0.0070(10) 0.4179(2) 0.028(2) Uiso 0.13 1 d PG B -2
H47 H 0.0894 -0.0091 0.4884 0.034 Uiso 0.13 1 d PG B -2
C48 C 0.0054(2) -0.0080(8) 0.3161(2) 0.020(2) Uiso 0.13 1 d PG B -2
H48 H -0.0409 -0.0101 0.3174 0.025 Uiso 0.13 1 d PG B -2
Cl4 Cl 0.1272(3) -0.0093(10) 0.4657(3) 0.053(3) Uani 0.12 1 d PG C -3
C49 C 0.0623(2) -0.0008(6) 0.3163(3) 0.039(2) Uiso 0.12 1 d PG C -3
C50 C 0.0957(3) -0.0037(13) 0.2531(4) 0.025(2) Uiso 0.12 1 d PG C -3
H50 H 0.1518 -0.0104 0.2895 0.029 Uiso 0.12 1 d PG C -3
C51 C 0.0439(5) 0.0036(14) 0.1347(4) 0.046(3) Uiso 0.12 1 d PG C -3
H51 H 0.0653 0.0014 0.0907 0.055 Uiso 0.12 1 d PG C -3
C52 C -0.0396(4) 0.0143(8) 0.0807(3) 0.043(4) Uiso 0.12 1 d PG C -3
H52 H -0.0740 0.0193 0.0010 0.052 Uiso 0.12 1 d PG C -3
C53 C -0.0718(3) 0.0174(7) 0.1458(4) 0.034(3) Uiso 0.12 1 d PG C -3
H53 H -0.1278 0.0249 0.1096 0.041 Uiso 0.12 1 d PG C -3
C54 C -0.0209(3) 0.0094(7) 0.2645(4) 0.038(4) Uiso 0.12 1 d PG C -3
H54 H -0.0422 0.0109 0.3086 0.045 Uiso 0.12 1 d PG C -3
Cl5 Cl 0.4686(3) 0.1255(2) -0.0698(5) 0.0952(18) Uani 0.25 1 d PGU D -4
C55 C 0.4848(2) 0.0318(2) -0.0311(4) 0.039(3) Uani 0.25 1 d PGU D -4
C56 C 0.5271(3) 0.0132(3) 0.0842(4) 0.061(4) Uani 0.25 1 d PGU D -4
H56 H 0.5462 0.0500 0.1403 0.074 Uiso 0.25 1 d PG D -4
C57 C 0.5402(4) -0.0612(3) 0.1142(5) 0.064(3) Uani 0.25 1 d PGU D -4
H57 H 0.5681 -0.0748 0.1914 0.076 Uiso 0.25 1 d PG D -4
C58 C 0.5122(4) -0.1160(3) 0.0304(6) 0.061(5) Uani 0.25 1 d PGU D -4
H58 H 0.5215 -0.1659 0.0515 0.074 Uiso 0.25 1 d PG D -4
C59 C 0.4704(4) -0.09612(19) -0.0847(6) 0.051(3) Uani 0.25 1 d PGU D -4
H59 H 0.4520 -0.1328 -0.1409 0.061 Uiso 0.25 1 d PG D -4
C60 C 0.4560(3) -0.02176(19) -0.1164(4) 0.041(3) Uani 0.25 1 d PGU D -4
H60 H 0.4274 -0.0081 -0.1937 0.050 Uiso 0.25 1 d PG D -4
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'
In In -0.7276 1.3100 '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'
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
N1 In1 N1 86.50(6) 6 .
N1 In1 N2 149.78(4) 6 .
N1 In1 N2 85.96(4) . .
N1 In1 N2 85.96(4) 6 6
N1 In1 N2 149.78(4) . 6
N2 In1 N2 85.99(6) . 6
N1 In1 Cl1 105.83(3) 6 .
N1 In1 Cl1 105.83(3) . .
N2 In1 Cl1 104.38(3) . .
N2 In1 Cl1 104.38(3) 6 .
C4 N1 C1 107.62(11) . .
C4 N1 In1 125.90(9) . .
C1 N1 In1 125.63(9) . .
C11 N2 C6 107.38(11) . .
C11 N2 In1 125.54(9) . .
C6 N2 In1 126.00(9) . .
N1 C1 C20 124.73(13) . .
N1 C1 C2 109.03(12) . .
C20 C1 C2 126.19(13) . .
C3 C2 C1 107.42(11) . .
C3 C2 C21 128.01(13) . .
C1 C2 C21 124.49(13) . .
C2 C3 C4 106.46(12) . .
C2 C3 C23 128.71(12) . .
C4 C3 C23 124.74(13) . .
N1 C4 C5 124.91(12) . .
N1 C4 C3 109.47(12) . .
C5 C4 C3 125.60(13) . .
C4 C5 C11 127.80(13) . .
C4 C5 H5 116.1 . .
C11 C5 H5 116.1 . .
N2 C6 C10 124.88(13) . .
N2 C6 C8 109.38(11) . .
C10 C6 C8 125.71(12) . .
C8 C7 C11 107.01(12) . .
C8 C7 C25 128.27(12) . .
C11 C7 C25 124.50(12) . .
C7 C8 C6 106.97(11) . .
C7 C8 C27 128.49(12) . .
C6 C8 C27 124.48(12) . .
C6 C10 C6 127.95(17) 6 .
C6 C10 H10 116.0 6 .
C6 C10 H10 116.0 . .
N2 C11 C5 124.87(12) . .
N2 C11 C7 109.26(11) . .
C5 C11 C7 125.78(13) . .
C1 C20 C1 128.50(17) . 6
C1 C20 H20 115.8 . .
C1 C20 H20 115.8 6 .
C2 C21 C22 112.90(13) . .
C2 C21 H21A 109.0 . .
C22 C21 H21A 109.0 . .
C2 C21 H21B 109.0 . .
C22 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C3 C23 C24 113.01(12) . .
C3 C23 H23A 109.0 . .
C24 C23 H23A 109.0 . .
C3 C23 H23B 109.0 . .
C24 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C7 C25 C26 111.17(12) . .
C7 C25 H25A 109.4 . .
C26 C25 H25A 109.4 . .
C7 C25 H25B 109.4 . .
C26 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C8 C27 C28 112.75(12) . .
C8 C27 H27A 109.0 . .
C28 C27 H27A 109.0 . .
C8 C27 H27B 109.0 . .
C28 C27 H27B 109.0 . .
H27A C27 H27B 107.8 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C38 C37 C42 122.0 . .
C38 C37 Cl2 118.8 . .
C42 C37 Cl2 119.2 . .
C37 C38 C39 118.5 . .
C38 C39 C40 120.7 . .
C41 C40 C39 119.9 . .
C40 C41 C42 120.1 . .
C37 C42 C41 118.8 . .
C44 C43 C48 122.0 . .
C44 C43 Cl3 118.8 . .
C48 C43 Cl3 119.2 . .
C43 C44 C45 118.5 . .
C44 C45 C46 120.7 . .
C47 C46 C45 119.9 . .
C46 C47 C48 120.1 . .
C43 C48 C47 118.8 . .
C50 C49 C54 122.0 . .
C50 C49 Cl4 118.8 . .
C54 C49 Cl4 119.2 . .
C49 C50 C51 118.5 . .
C50 C51 C52 120.7 . .
C53 C52 C51 119.9 . .
C52 C53 C54 120.1 . .
C49 C54 C53 118.8 . .
C56 C55 C60 122.0 . .
C56 C55 Cl5 118.8 . .
C60 C55 Cl5 119.2 . .
C55 C56 C57 118.5 . .
C56 C57 C58 120.7 . .
C59 C58 C57 119.9 . .
C58 C59 C60 120.1 . .
C55 C60 C59 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 N1 2.1515(11) 6
In1 N1 2.1515(11) .
In1 N2 2.1533(11) .
In1 N2 2.1533(11) 6
In1 Cl1 2.4172(5) .
N1 C4 1.3740(18) .
N1 C1 1.3754(16) .
N2 C11 1.3751(17) .
N2 C6 1.3783(16) .
C1 C20 1.3974(16) .
C1 C2 1.4519(19) .
C2 C3 1.372(2) .
C2 C21 1.5057(18) .
C3 C4 1.4559(18) .
C3 C23 1.505(2) .
C4 C5 1.3974(18) .
C5 C11 1.3997(18) .
C5 H5 0.9500 .
C6 C10 1.3975(15) .
C6 C8 1.4496(18) .
C7 C8 1.3705(19) .
C7 C11 1.4535(18) .
C7 C25 1.5018(19) .
C8 C27 1.5026(18) .
C10 C6 1.3975(15) 6
C10 H10 0.9500 .
C20 C1 1.3974(16) 6
C20 H20 0.9500 .
C21 C22 1.528(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.533(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.533(2) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.527(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
Cl2 C37 1.7412 .
C37 C38 1.3803 .
C37 C42 1.3840 .
C38 C39 1.3819 .
C38 H38 0.9300 .
C39 C40 1.3866 .
C39 H39 0.9300 .
C40 C41 1.3846 .
C40 H40 0.9300 .
C41 C42 1.3853 .
C41 H41 0.9300 .
C42 H42 0.9300 .
Cl3 C43 1.7412 .
C43 C44 1.3803 .
C43 C48 1.3840 .
C44 C45 1.3819 .
C44 H44 0.9300 .
C45 C46 1.3866 .
C45 H45 0.9300 .
C46 C47 1.3846 .
C46 H46 0.9300 .
C47 C48 1.3853 .
C47 H47 0.9300 .
C48 H48 0.9300 .
Cl4 C49 1.7412 .
C49 C50 1.3803 .
C49 C54 1.3840 .
C50 C51 1.3819 .
C50 H50 0.9300 .
C51 C52 1.3866 .
C51 H51 0.9300 .
C52 C53 1.3846 .
C52 H52 0.9300 .
C53 C54 1.3853 .
C53 H53 0.9300 .
C54 H54 0.9300 .
Cl5 C55 1.7412 .
C55 C56 1.3803 .
C55 C60 1.3840 .
C56 C57 1.3819 .
C56 H56 0.9300 .
C57 C58 1.3865 .
C57 H57 0.9300 .
C58 C59 1.3846 .
C58 H58 0.9300 .
C59 C60 1.3852 .
C59 H59 0.9300 .
C60 H60 0.9300 .
