#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:58:16 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179606 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/70/4507059.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_4507059
loop_
_publ_author_name
'Natarajan, Palani'
'Bajpai, Alankriti'
'Venugopalan, Paloth'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Pseudopolymorphism of a Highly Adaptable Tetraarylpyrene Host that
 Exhibits Abundant Solid-State Guest Inclusion
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6134
_journal_paper_doi               10.1021/cg3012684
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C52 H50 O4, 2(C H Cl3)'
_chemical_formula_sum            'C54 H52 Cl6 O4'
_chemical_formula_weight         977.66
_chemical_name_common
tetra(2,6-dimethyl-4-methoxyphenyl)pyrene-Chloroform1
_chemical_name_systematic
;
 tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.5550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1906(13)
_cell_length_b                   11.4994(9)
_cell_length_c                   24.8540(19)
_cell_measurement_reflns_used    6587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.29
_cell_volume                     4911.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24381
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8555
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0581
_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)+(0.0647P)²+5.9920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                6890
_reflns_number_total             8555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3012684_si_001.cif
_cod_data_source_block           TPCH1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4507059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cl1 Cl 0.32218(5) 0.12364(7) 0.35894(3) 0.0388(2) Uani 1 1 d .
Cl2 Cl 0.23171(5) 0.04905(8) 0.44951(3) 0.0420(2) Uani 1 1 d .
Cl3 Cl 0.3474(2) 0.2333(3) 0.46242(17) 0.0419(12) Uani 0.65(3) 1 d P
Cl3' Cl 0.3266(18) 0.2431(8) 0.4598(5) 0.110(4) Uani 0.35(3) 1 d PD
Cl4 Cl 0.21157(6) 0.75167(9) 0.44807(4) 0.0529(3) Uani 1 1 d .
Cl5 Cl 0.10764(11) 0.6047(2) 0.38655(8) 0.0396(8) Uani 0.743(15) 1 d P
Cl5' Cl 0.1305(19) 0.5994(10) 0.3751(7) 0.156(7) Uani 0.257(15) 1 d PD
Cl6 Cl 0.25542(6) 0.51307(11) 0.42891(4) 0.0652(3) Uani 1 1 d .
O1 O 0.61813(13) 0.59857(18) 0.67871(9) 0.0372(5) Uani 1 1 d .
O2 O 0.16113(11) -0.1706(2) 0.72208(8) 0.0332(5) Uani 1 1 d .
O3 O 0.34753(12) 0.3695(2) 0.73840(8) 0.0350(5) Uani 1 1 d .
O4 O -0.09467(13) 1.12767(18) 0.65992(9) 0.0365(5) Uani 1 1 d .
C1 C 0.48520(15) 0.0282(2) 0.52325(11) 0.0193(6) Uani 1 1 d .
C2 C 0.52126(15) 0.1322(2) 0.54329(11) 0.0191(6) Uani 1 1 d .
C3 C 0.49169(16) 0.1864(2) 0.58902(11) 0.0215(6) Uani 1 1 d .
C4 C 0.42921(16) 0.1363(2) 0.61458(11) 0.0220(6) Uani 1 1 d .
H4 H 0.4100 0.1733 0.6457 0.026 Uiso 1 1 calc R
C6 C 0.42039(15) -0.0204(2) 0.54987(11) 0.0201(6) Uani 1 1 d .
C7 C 0.38440(16) -0.1228(2) 0.52744(11) 0.0224(6) Uani 1 1 d .
H7 H 0.3397 -0.1541 0.5439 0.027 Uiso 1 1 calc R
C8 C 0.41240(16) -0.1756(2) 0.48375(11) 0.0225(6) Uani 1 1 d .
H8 H 0.3873 -0.2438 0.4704 0.027 Uiso 1 1 calc R
C9 C 0.52805(15) 0.2950(2) 0.61184(11) 0.0214(6) Uani 1 1 d .
C10 C 0.50403(16) 0.4052(2) 0.59299(11) 0.0235(6) Uani 1 1 d .
C11 C 0.53645(17) 0.5046(3) 0.61626(11) 0.0267(6) Uani 1 1 d .
H11 H 0.5210 0.5791 0.6035 0.032 Uiso 1 1 calc R
C12 C 0.59130(17) 0.4955(3) 0.65805(12) 0.0268(6) Uani 1 1 d .
C13 C 0.61521(17) 0.3877(3) 0.67678(12) 0.0260(6) Uani 1 1 d .
H13 H 0.6527 0.3824 0.7054 0.031 Uiso 1 1 calc R
C14 C 0.58404(16) 0.2865(2) 0.65342(12) 0.0253(6) Uani 1 1 d .
C15 C 0.6121(2) 0.1702(3) 0.67302(14) 0.0396(8) Uani 1 1 d .
H15A H 0.5673 0.1216 0.6817 0.059 Uiso 1 1 calc R
H15B H 0.6454 0.1806 0.7053 0.059 Uiso 1 1 calc R
H15C H 0.6419 0.1325 0.6449 0.059 Uiso 1 1 calc R
C16 C 0.44373(18) 0.4155(3) 0.54813(12) 0.0301(7) Uani 1 1 d .
H16A H 0.4341 0.4978 0.5402 0.045 Uiso 1 1 calc R
H16B H 0.3953 0.3786 0.5591 0.045 Uiso 1 1 calc R
H16C H 0.4626 0.3767 0.5159 0.045 Uiso 1 1 calc R
C17 C 0.6779(2) 0.5925(3) 0.71980(14) 0.0451(9) Uani 1 1 d .
H17A H 0.6584 0.5500 0.7509 0.068 Uiso 1 1 calc R
H17B H 0.6929 0.6714 0.7308 0.068 Uiso 1 1 calc R
H17C H 0.7232 0.5520 0.7059 0.068 Uiso 1 1 calc R
C18 C 0.33013(16) -0.0189(2) 0.62876(11) 0.0213(6) Uani 1 1 d .
C19 C 0.34379(16) -0.1238(2) 0.65668(11) 0.0225(6) Uani 1 1 d .
C20 C 0.28519(16) -0.1710(3) 0.68712(11) 0.0246(6) Uani 1 1 d .
H20 H 0.2940 -0.2420 0.7058 0.030 Uiso 1 1 calc R
C21 C 0.21442(17) -0.1158(3) 0.69045(11) 0.0256(6) Uani 1 1 d .
C22 C 0.19995(17) -0.0117(3) 0.66336(11) 0.0250(6) Uani 1 1 d .
H22 H 0.1511 0.0262 0.6662 0.030 Uiso 1 1 calc R
C23 C 0.25785(16) 0.0364(2) 0.63194(11) 0.0227(6) Uani 1 1 d .
C24 C 0.24014(18) 0.1471(3) 0.60167(12) 0.0296(7) Uani 1 1 d .
H24A H 0.1837 0.1586 0.5991 0.044 Uiso 1 1 calc R
H24B H 0.2610 0.1419 0.5654 0.044 Uiso 1 1 calc R
H24C H 0.2643 0.2129 0.6208 0.044 Uiso 1 1 calc R
C25 C 0.42161(16) -0.1848(3) 0.65576(12) 0.0282(7) Uani 1 1 d .
H25A H 0.4250 -0.2417 0.6851 0.042 Uiso 1 1 calc R
H25B H 0.4635 -0.1275 0.6603 0.042 Uiso 1 1 calc R
H25C H 0.4268 -0.2249 0.6212 0.042 Uiso 1 1 calc R
C26 C 0.09078(18) -0.1109(3) 0.73286(13) 0.0374(8) Uani 1 1 d .
H26A H 0.1030 -0.0357 0.7497 0.056 Uiso 1 1 calc R
H26B H 0.0596 -0.1576 0.7573 0.056 Uiso 1 1 calc R
H26C H 0.0613 -0.0982 0.6991 0.056 Uiso 1 1 calc R
C27 C 0.11186(16) 0.3727(2) 0.53464(11) 0.0229(6) Uani 1 1 d .
H27 H 0.1555 0.3402 0.5534 0.027 Uiso 1 1 calc R
C28 C 0.08083(15) 0.4816(2) 0.55243(10) 0.0198(6) Uani 1 1 d .
C29 C 0.11128(15) 0.5415(2) 0.59738(11) 0.0214(6) Uani 1 1 d .
C30 C 0.07994(16) 0.6477(3) 0.61158(11) 0.0238(6) Uani 1 1 d .
H30 H 0.1017 0.6876 0.6419 0.029 Uiso 1 1 calc R
C31 C 0.01763(16) 0.6983(2) 0.58318(10) 0.0215(6) Uani 1 1 d .
C32 C -0.01515(16) 0.6393(2) 0.53834(11) 0.0210(6) Uani 1 1 d .
C33 C -0.08056(15) 0.6846(2) 0.50813(11) 0.0222(6) Uani 1 1 d .
H33 H -0.1024 0.7569 0.5184 0.027 Uiso 1 1 calc R
C34 C 0.01628(15) 0.5307(2) 0.52253(11) 0.0204(6) Uani 1 1 d .
C35 C 0.17672(16) 0.4926(2) 0.63216(11) 0.0220(6) Uani 1 1 d .
C36 C 0.25291(16) 0.5298(2) 0.62599(11) 0.0237(6) Uani 1 1 d .
C37 C 0.31206(16) 0.4898(3) 0.66068(11) 0.0239(6) Uani 1 1 d .
H37 H 0.3641 0.5151 0.6564 0.029 Uiso 1 1 calc R
C38 C 0.29453(17) 0.4125(3) 0.70165(11) 0.0258(6) Uani 1 1 d .
C39 C 0.21901(16) 0.3743(3) 0.70712(11) 0.0268(7) Uani 1 1 d .
H39 H 0.2077 0.3208 0.7349 0.032 Uiso 1 1 calc R
C40 C 0.15940(16) 0.4124(3) 0.67276(11) 0.0260(6) Uani 1 1 d .
C41 C 0.07815(17) 0.3691(3) 0.68005(14) 0.0380(8) Uani 1 1 d .
H41A H 0.0770 0.3189 0.7119 0.057 Uiso 1 1 calc R
H41B H 0.0612 0.3248 0.6482 0.057 Uiso 1 1 calc R
H41C H 0.0432 0.4354 0.6849 0.057 Uiso 1 1 calc R
C42 C 0.27279(18) 0.6127(3) 0.58137(13) 0.0315(7) Uani 1 1 d .
H42A H 0.2623 0.5753 0.5465 0.047 Uiso 1 1 calc R
H42B H 0.3280 0.6334 0.5845 0.047 Uiso 1 1 calc R
H42C H 0.2410 0.6831 0.5841 0.047 Uiso 1 1 calc R
C43 C 0.42679(17) 0.4016(3) 0.73328(13) 0.0365(8) Uani 1 1 d .
H43A H 0.4435 0.3833 0.6968 0.055 Uiso 1 1 calc R
H43B H 0.4589 0.3583 0.7596 0.055 Uiso 1 1 calc R
H43C H 0.4326 0.4852 0.7399 0.055 Uiso 1 1 calc R
C44 C -0.01422(16) 0.8114(2) 0.60260(11) 0.0226(6) Uani 1 1 d .
C45 C -0.07201(16) 0.8116(3) 0.64108(12) 0.0251(6) Uani 1 1 d .
C46 C -0.09962(17) 0.9167(3) 0.66087(12) 0.0266(6) Uani 1 1 d .
H46 H -0.1389 0.9168 0.6870 0.032 Uiso 1 1 calc R
C47 C -0.07012(17) 1.0210(3) 0.64264(12) 0.0263(6) Uani 1 1 d .
C48 C -0.01289(17) 1.0215(3) 0.60459(11) 0.0270(6) Uani 1 1 d .
H48 H 0.0071 1.0935 0.5923 0.032 Uiso 1 1 calc R
C49 C 0.01574(17) 0.9176(3) 0.58405(11) 0.0255(6) Uani 1 1 d .
C50 C 0.07794(19) 0.9198(3) 0.54291(13) 0.0330(7) Uani 1 1 d .
H50A H 0.0878 1.0003 0.5321 0.050 Uiso 1 1 calc R
H50B H 0.0608 0.8746 0.5113 0.050 Uiso 1 1 calc R
H50C H 0.1258 0.8859 0.5584 0.050 Uiso 1 1 calc R
C51 C -0.1060(2) 0.6997(3) 0.66095(14) 0.0381(8) Uani 1 1 d .
H51A H -0.1448 0.7167 0.6880 0.057 Uiso 1 1 calc R
H51B H -0.0645 0.6516 0.6771 0.057 Uiso 1 1 calc R
H51C H -0.1308 0.6579 0.6307 0.057 Uiso 1 1 calc R
C52 C -0.1628(2) 1.1297(3) 0.69087(15) 0.0445(9) Uani 1 1 d .
H52A H -0.2042 1.0858 0.6721 0.067 Uiso 1 1 calc R
H52B H -0.1797 1.2103 0.6957 0.067 Uiso 1 1 calc R
H52C H -0.1517 1.0943 0.7261 0.067 Uiso 1 1 calc R
C61 C 0.17796(18) 0.6088(3) 0.43847(13) 0.0364(8) Uani 1 1 d D
H61 H 0.1516 0.5847 0.4720 0.044 Uiso 1 1 d R
C62 C 0.3215(2) 0.1050(3) 0.42954(13) 0.0380(8) Uani 1 1 d D
H62 H 0.3627 0.0470 0.4396 0.046 Uiso 1 1 d R
C5 C 0.39316(15) 0.0336(2) 0.59661(11) 0.0203(6) Uani 1 1 d .
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'
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
C12 O1 C17 117.0(2) . .
C21 O2 C26 117.9(2) . .
C38 O3 C43 118.1(2) . .
C47 O4 C52 116.8(2) . .
C6 C1 C2 120.2(2) . .
C6 C1 C1 119.8(3) . 3_656
C2 C1 C1 120.0(3) . 3_656
C3 C2 C8 122.4(2) . 3_656
C3 C2 C1 119.4(2) . .
C8 C2 C1 118.2(2) 3_656 .
C4 C3 C2 119.2(2) . .
C4 C3 C9 119.5(2) . .
C2 C3 C9 121.3(2) . .
C3 C4 C5 123.1(2) . .
C3 C4 H4 118.5 . .
C5 C4 H4 118.5 . .
C5 C6 C1 119.5(2) . .
C5 C6 C7 122.2(2) . .
C1 C6 C7 118.4(2) . .
C8 C7 C6 121.6(3) . .
C8 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C7 C8 C2 122.0(3) . 3_656
C7 C8 H8 119.0 . .
C2 C8 H8 119.0 3_656 .
C14 C9 C10 119.9(3) . .
C14 C9 C3 119.6(2) . .
C10 C9 C3 120.5(2) . .
C11 C10 C9 119.4(3) . .
C11 C10 C16 120.2(3) . .
C9 C10 C16 120.4(3) . .
C12 C11 C10 120.4(3) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
O1 C12 C13 123.8(3) . .
O1 C12 C11 115.5(3) . .
C13 C12 C11 120.6(3) . .
C12 C13 C14 119.9(3) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C9 C14 C13 119.8(3) . .
C9 C14 C15 120.8(3) . .
C13 C14 C15 119.4(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 H16A 109.5 . .
C10 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C10 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O1 C17 H17A 109.5 . .
O1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 119.8(3) . .
C23 C18 C5 120.4(3) . .
C19 C18 C5 119.8(2) . .
C20 C19 C18 119.4(3) . .
C20 C19 C25 118.8(3) . .
C18 C19 C25 121.8(2) . .
C21 C20 C19 120.5(3) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
O2 C21 C20 115.2(3) . .
O2 C21 C22 123.9(3) . .
C20 C21 C22 120.9(3) . .
C21 C22 C23 119.4(3) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C22 C23 C18 120.0(3) . .
C22 C23 C24 118.5(2) . .
C18 C23 C24 121.5(2) . .
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 . .
C19 C25 H25A 109.5 . .
C19 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C19 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O2 C26 H26A 109.5 . .
O2 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O2 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C33 C27 C28 121.7(2) 3_566 .
C33 C27 H27 119.2 3_566 .
C28 C27 H27 119.2 . .
C29 C28 C34 119.1(2) . .
C29 C28 C27 122.7(2) . .
C34 C28 C27 118.2(2) . .
C30 C29 C28 119.8(2) . .
C30 C29 C35 118.2(2) . .
C28 C29 C35 122.0(2) . .
C29 C30 C31 122.6(3) . .
C29 C30 H30 118.7 . .
C31 C30 H30 118.7 . .
C30 C31 C32 119.0(3) . .
C30 C31 C44 118.9(2) . .
C32 C31 C44 122.1(2) . .
C31 C32 C34 119.7(2) . .
C31 C32 C33 122.0(3) . .
C34 C32 C33 118.3(2) . .
C27 C33 C32 121.6(3) 3_566 .
C27 C33 H33 119.2 3_566 .
C32 C33 H33 119.2 . .
C32 C34 C34 120.6(3) . 3_566
C32 C34 C28 119.8(2) . .
C34 C34 C28 119.6(3) 3_566 .
C36 C35 C40 120.0(3) . .
C36 C35 C29 120.8(2) . .
C40 C35 C29 119.2(2) . .
C35 C36 C37 120.2(3) . .
C35 C36 C42 120.6(3) . .
C37 C36 C42 119.2(3) . .
C38 C37 C36 119.7(3) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
O3 C38 C39 115.5(3) . .
O3 C38 C37 124.6(3) . .
C39 C38 C37 119.9(3) . .
C38 C39 C40 121.3(3) . .
C38 C39 H39 119.4 . .
C40 C39 H39 119.4 . .
C39 C40 C35 118.8(3) . .
C39 C40 C41 119.7(3) . .
C35 C40 C41 121.4(3) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C36 C42 H42A 109.5 . .
C36 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C36 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O3 C43 H43A 109.5 . .
O3 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O3 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 C49 119.7(3) . .
C45 C44 C31 119.7(3) . .
C49 C44 C31 120.5(2) . .
C46 C45 C44 119.9(3) . .
C46 C45 C51 119.2(3) . .
C44 C45 C51 120.9(3) . .
C47 C46 C45 120.4(3) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
O4 C47 C48 116.2(3) . .
O4 C47 C46 123.7(3) . .
C48 C47 C46 120.1(3) . .
C47 C48 C49 120.8(3) . .
C47 C48 H48 119.6 . .
C49 C48 H48 119.6 . .
C48 C49 C44 119.2(3) . .
C48 C49 C50 120.0(3) . .
C44 C49 C50 120.8(3) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C45 C51 H51A 109.5 . .
C45 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C45 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O4 C52 H52A 109.5 . .
O4 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
O4 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
Cl5 C61 Cl6 113.4(2) . .
Cl5 C61 Cl4 110.2(2) . .
Cl6 C61 Cl4 111.01(18) . .
Cl5 C61 Cl5' 16.3(12) . .
Cl6 C61 Cl5' 100.1(10) . .
Cl4 C61 Cl5' 108.8(5) . .
Cl5 C61 H61 106.8 . .
Cl6 C61 H61 107.6 . .
Cl4 C61 H61 107.6 . .
Cl5' C61 H61 121.4 . .
Cl3 C62 Cl2 113.2(2) . .
Cl3 C62 Cl3' 12.4(10) . .
Cl2 C62 Cl3' 104.1(8) . .
Cl3 C62 Cl1 110.8(2) . .
Cl2 C62 Cl1 110.74(18) . .
Cl3' C62 Cl1 108.3(5) . .
Cl3 C62 H62 106.1 . .
Cl2 C62 H62 107.8 . .
Cl3' C62 H62 117.9 . .
Cl1 C62 H62 107.8 . .
C4 C5 C6 118.7(2) . .
C4 C5 C18 119.5(2) . .
C6 C5 C18 121.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C62 1.768(3) .
Cl2 C62 1.757(4) .
Cl3 C62 1.738(5) .
Cl3' C62 1.757(5) .
Cl4 C61 1.755(4) .
Cl5 C61 1.745(4) .
Cl5' C61 1.757(5) .
Cl6 C61 1.749(3) .
O1 C12 1.367(3) .
O1 C17 1.430(4) .
O2 C21 1.376(3) .
O2 C26 1.423(4) .
O3 C38 1.365(3) .
O3 C43 1.421(4) .
O4 C47 1.370(3) .
O4 C52 1.419(4) .
C1 C6 1.425(4) .
C1 C2 1.430(4) .
C1 C1 1.431(5) 3_656
C2 C3 1.404(4) .
C2 C8 1.429(4) 3_656
C3 C4 1.388(4) .
C3 C9 1.501(4) .
C4 C5 1.401(4) .
C4 H4 0.9500 .
C6 C5 1.408(4) .
C6 C7 1.436(4) .
C7 C8 1.344(4) .
C7 H7 0.9500 .
C8 C2 1.429(4) 3_656
C8 H8 0.9500 .
C9 C14 1.396(4) .
C9 C10 1.409(4) .
C10 C11 1.390(4) .
C10 C16 1.506(4) .
C11 C12 1.388(4) .
C11 H11 0.9500 .
C12 C13 1.382(4) .
C13 C14 1.401(4) .
C13 H13 0.9500 .
C14 C15 1.498(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C23 1.400(4) .
C18 C19 1.408(4) .
C18 C5 1.491(4) .
C19 C20 1.387(4) .
C19 C25 1.512(4) .
C20 C21 1.377(4) .
C20 H20 0.9500 .
C21 C22 1.392(4) .
C22 C23 1.396(4) .
C22 H22 0.9500 .
C23 C24 1.506(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C33 1.351(4) 3_566
C27 C28 1.435(4) .
C27 H27 0.9500 .
C28 C29 1.402(4) .
C28 C34 1.434(4) .
C29 C30 1.384(4) .
C29 C35 1.509(4) .
C30 C31 1.394(4) .
C30 H30 0.9500 .
C31 C32 1.409(4) .
C31 C44 1.496(4) .
C32 C34 1.420(4) .
C32 C33 1.433(4) .
C33 C27 1.351(4) 3_566
C33 H33 0.9500 .
C34 C34 1.425(5) 3_566
C35 C36 1.391(4) .
C35 C40 1.404(4) .
C36 C37 1.393(4) .
C36 C42 1.508(4) .
C37 C38 1.390(4) .
C37 H37 0.9500 .
C38 C39 1.381(4) .
C39 C40 1.387(4) .
C39 H39 0.9500 .
C40 C41 1.498(4) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.398(4) .
C44 C49 1.408(4) .
C45 C46 1.393(4) .
C45 C51 1.502(4) .
C46 C47 1.383(4) .
C46 H46 0.9500 .
C47 C48 1.383(4) .
C48 C49 1.394(4) .
C48 H48 0.9500 .
C49 C50 1.500(4) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C61 H61 1.0000 .
C62 H62 1.0000 .
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
C6 C1 C2 C3 -0.6(4) . .
C1 C1 C2 C3 -179.9(3) 3_656 .
C6 C1 C2 C8 178.1(2) . 3_656
C1 C1 C2 C8 -1.2(5) 3_656 3_656
C8 C2 C3 C4 -177.1(3) 3_656 .
C1 C2 C3 C4 1.6(4) . .
C8 C2 C3 C9 0.7(4) 3_656 .
C1 C2 C3 C9 179.4(2) . .
C2 C3 C4 C5 -0.7(4) . .
C9 C3 C4 C5 -178.5(2) . .
C2 C1 C6 C5 -1.2(4) . .
C1 C1 C6 C5 178.0(3) 3_656 .
C2 C1 C6 C7 178.1(2) . .
C1 C1 C6 C7 -2.7(5) 3_656 .
C5 C6 C7 C8 -177.9(3) . .
C1 C6 C7 C8 2.8(4) . .
C6 C7 C8 C2 -0.8(4) . 3_656
C4 C3 C9 C14 83.6(3) . .
C2 C3 C9 C14 -94.2(3) . .
C4 C3 C9 C10 -94.0(3) . .
C2 C3 C9 C10 88.2(3) . .
C14 C9 C10 C11 -0.1(4) . .
C3 C9 C10 C11 177.5(3) . .
C14 C9 C10 C16 179.9(3) . .
C3 C9 C10 C16 -2.4(4) . .
C9 C10 C11 C12 -0.7(4) . .
C16 C10 C11 C12 179.2(3) . .
C17 O1 C12 C13 4.0(4) . .
C17 O1 C12 C11 -176.6(3) . .
C10 C11 C12 O1 -178.7(3) . .
C10 C11 C12 C13 0.8(4) . .
O1 C12 C13 C14 179.5(3) . .
C11 C12 C13 C14 0.1(4) . .
C10 C9 C14 C13 1.0(4) . .
C3 C9 C14 C13 -176.7(3) . .
C10 C9 C14 C15 -178.3(3) . .
C3 C9 C14 C15 4.1(4) . .
C12 C13 C14 C9 -0.9(4) . .
C12 C13 C14 C15 178.3(3) . .
C23 C18 C19 C20 -0.1(4) . .
C5 C18 C19 C20 179.0(2) . .
C23 C18 C19 C25 -178.2(3) . .
C5 C18 C19 C25 0.9(4) . .
C18 C19 C20 C21 -0.4(4) . .
C25 C19 C20 C21 177.8(3) . .
C26 O2 C21 C20 172.0(3) . .
C26 O2 C21 C22 -7.7(4) . .
C19 C20 C21 O2 -179.6(2) . .
C19 C20 C21 C22 0.1(4) . .
O2 C21 C22 C23 -179.5(3) . .
C20 C21 C22 C23 0.7(4) . .
C21 C22 C23 C18 -1.2(4) . .
C21 C22 C23 C24 178.2(3) . .
C19 C18 C23 C22 0.9(4) . .
C5 C18 C23 C22 -178.2(2) . .
C19 C18 C23 C24 -178.5(3) . .
C5 C18 C23 C24 2.4(4) . .
C33 C27 C28 C29 178.6(3) 3_566 .
C33 C27 C28 C34 -1.8(4) 3_566 .
C34 C28 C29 C30 -1.3(4) . .
C27 C28 C29 C30 178.3(3) . .
C34 C28 C29 C35 177.2(2) . .
C27 C28 C29 C35 -3.2(4) . .
C28 C29 C30 C31 0.8(4) . .
C35 C29 C30 C31 -177.7(3) . .
C29 C30 C31 C32 0.2(4) . .
C29 C30 C31 C44 177.9(3) . .
C30 C31 C32 C34 -0.8(4) . .
C44 C31 C32 C34 -178.4(3) . .
C30 C31 C32 C33 178.3(3) . .
C44 C31 C32 C33 0.8(4) . .
C31 C32 C33 C27 -179.7(3) . 3_566
C34 C32 C33 C27 -0.5(4) . 3_566
C31 C32 C34 C34 179.7(3) . 3_566
C33 C32 C34 C34 0.5(5) . 3_566
C31 C32 C34 C28 0.3(4) . .
C33 C32 C34 C28 -178.9(2) . .
C29 C28 C34 C32 0.7(4) . .
C27 C28 C34 C32 -178.9(2) . .
C29 C28 C34 C34 -178.6(3) . 3_566
C27 C28 C34 C34 1.7(5) . 3_566
C30 C29 C35 C36 -81.6(3) . .
C28 C29 C35 C36 99.9(3) . .
C30 C29 C35 C40 95.5(3) . .
C28 C29 C35 C40 -83.0(3) . .
C40 C35 C36 C37 -1.3(4) . .
C29 C35 C36 C37 175.7(3) . .
C40 C35 C36 C42 177.9(3) . .
C29 C35 C36 C42 -5.0(4) . .
C35 C36 C37 C38 -0.2(4) . .
C42 C36 C37 C38 -179.4(3) . .
C43 O3 C38 C39 177.1(3) . .
C43 O3 C38 C37 -2.8(4) . .
C36 C37 C38 O3 -178.8(3) . .
C36 C37 C38 C39 1.2(4) . .
O3 C38 C39 C40 179.2(3) . .
C37 C38 C39 C40 -0.8(5) . .
C38 C39 C40 C35 -0.7(4) . .
C38 C39 C40 C41 -179.8(3) . .
C36 C35 C40 C39 1.8(4) . .
C29 C35 C40 C39 -175.3(3) . .
C36 C35 C40 C41 -179.1(3) . .
C29 C35 C40 C41 3.8(4) . .
C30 C31 C44 C45 -87.4(3) . .
C32 C31 C44 C45 90.2(3) . .
C30 C31 C44 C49 90.0(3) . .
C32 C31 C44 C49 -92.4(3) . .
C49 C44 C45 C46 0.0(4) . .
C31 C44 C45 C46 177.4(3) . .
C49 C44 C45 C51 179.0(3) . .
C31 C44 C45 C51 -3.6(4) . .
C44 C45 C46 C47 0.0(4) . .
C51 C45 C46 C47 -179.1(3) . .
C52 O4 C47 C48 168.4(3) . .
C52 O4 C47 C46 -11.2(4) . .
C45 C46 C47 O4 179.6(3) . .
C45 C46 C47 C48 0.0(4) . .
O4 C47 C48 C49 -179.5(3) . .
C46 C47 C48 C49 0.1(4) . .
C47 C48 C49 C44 -0.1(4) . .
C47 C48 C49 C50 -179.8(3) . .
C45 C44 C49 C48 0.1(4) . .
C31 C44 C49 C48 -177.3(3) . .
C45 C44 C49 C50 179.8(3) . .
C31 C44 C49 C50 2.4(4) . .
C3 C4 C5 C6 -1.2(4) . .
C3 C4 C5 C18 175.6(3) . .
C1 C6 C5 C4 2.1(4) . .
C7 C6 C5 C4 -177.2(2) . .
C1 C6 C5 C18 -174.6(2) . .
C7 C6 C5 C18 6.1(4) . .
C23 C18 C5 C4 69.5(3) . .
C19 C18 C5 C4 -109.6(3) . .
C23 C18 C5 C6 -113.8(3) . .
C19 C18 C5 C6 67.1(4) . .
