#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:52:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180159 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/55/7105537.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_7105537
loop_
_publ_author_name
'Moorthy, Jarugu Narasimha'
'Natarajan, Palani'
'Venugopalan, P.'
_publ_section_title
;
 Engineering of ternary co-crystals based on differential binding of
 guest molecules by a tetraarylpyrene inclusion host
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              3574
_journal_paper_doi               10.1039/b922085b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C52 H50 O4, C16 H10, C H Cl3'
_chemical_formula_sum            'C69 H61 Cl3 O4'
_chemical_formula_weight         1060.53
_chemical_name_common            tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
_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                 93.224(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.857(5)
_cell_length_b                   15.118(3)
_cell_length_c                   13.916(2)
_cell_measurement_reflns_used    3447
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.26
_cell_volume                     5431.2(17)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27548
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick needles'
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0753P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                5793
_reflns_number_total             9512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922085b.txt
_cod_data_source_block           TP-PC
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5431.1(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7105537
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.28013(5) 0.42130(7) 0.19080(8) 0.0618(3) Uani 1 1 d . . .
Cl2 Cl 0.31907(4) 0.59862(7) 0.18212(8) 0.0533(3) Uani 1 1 d . . .
Cl3 Cl 0.22650(4) 0.56258(7) 0.28486(8) 0.0513(3) Uani 1 1 d . . .
O1 O 0.44603(10) 0.61812(14) 0.03844(16) 0.0379(6) Uani 1 1 d . . .
O2 O 0.38447(9) 1.43363(13) -0.00612(16) 0.0336(6) Uani 1 1 d . . .
O3 O 0.04828(9) 1.35178(15) 0.48156(17) 0.0391(6) Uani 1 1 d . . .
O4 O 0.11682(9) 0.54973(13) 0.47681(15) 0.0315(6) Uani 1 1 d . . .
C1 C 0.34523(12) 0.93546(19) 0.1339(2) 0.0224(7) Uani 1 1 d . . .
C2 C 0.35737(12) 1.02022(19) 0.1012(2) 0.0226(7) Uani 1 1 d . . .
H2 H 0.3867 1.0274 0.0637 0.027 Uiso 1 1 calc R . .
C3 C 0.32784(12) 1.09461(19) 0.1216(2) 0.0223(7) Uani 1 1 d . . .
C4 C 0.25343(12) 1.1589(2) 0.2035(2) 0.0234(7) Uani 1 1 d . . .
H4 H 0.2622 1.2163 0.1819 0.028 Uiso 1 1 calc R . .
C5 C 0.21216(12) 1.14923(19) 0.2571(2) 0.0236(7) Uani 1 1 d . . .
H5 H 0.1927 1.2000 0.2729 0.028 Uiso 1 1 calc R . .
C6 C 0.15377(12) 1.05270(19) 0.3474(2) 0.0223(7) Uani 1 1 d . . .
C7 C 0.14074(12) 0.9676(2) 0.3767(2) 0.0238(7) Uani 1 1 d . . .
H7 H 0.1111 0.9602 0.4134 0.029 Uiso 1 1 calc R . .
C8 C 0.16950(12) 0.89303(19) 0.3544(2) 0.0228(7) Uani 1 1 d . . .
C9 C 0.24528(12) 0.82956(19) 0.2765(2) 0.0229(7) Uani 1 1 d . . .
H9 H 0.2366 0.7721 0.2979 0.028 Uiso 1 1 calc R . .
C10 C 0.28708(12) 0.83976(19) 0.2246(2) 0.0223(7) Uani 1 1 d . . .
H10 H 0.3071 0.7893 0.2103 0.027 Uiso 1 1 calc R . .
C11 C 0.30243(12) 0.92480(19) 0.1899(2) 0.0203(7) Uani 1 1 d . . .
C12 C 0.28486(12) 1.08444(19) 0.1778(2) 0.0212(7) Uani 1 1 d . . .
C13 C 0.19671(12) 1.06385(19) 0.2911(2) 0.0208(7) Uani 1 1 d . . .
C14 C 0.21343(12) 0.90285(19) 0.3004(2) 0.0215(7) Uani 1 1 d . . .
C15 C 0.22715(12) 0.98870(19) 0.2678(2) 0.0209(7) Uani 1 1 d . . .
C16 C 0.27148(12) 0.99962(19) 0.2122(2) 0.0207(7) Uani 1 1 d . . .
C17 C 0.37619(12) 0.85616(19) 0.1081(2) 0.0229(7) Uani 1 1 d . . .
C18 C 0.35907(12) 0.8059(2) 0.0264(2) 0.0255(7) Uani 1 1 d . . .
C19 C 0.38365(13) 0.7278(2) 0.0070(2) 0.0280(8) Uani 1 1 d . . .
H19 H 0.3721 0.6942 -0.0478 0.034 Uiso 1 1 calc R . .
C20 C 0.42466(13) 0.6973(2) 0.0654(2) 0.0289(8) Uani 1 1 d . . .
C21 C 0.44238(13) 0.7463(2) 0.1438(2) 0.0266(8) Uani 1 1 d . . .
H21 H 0.4709 0.7255 0.1836 0.032 Uiso 1 1 calc R . .
C22 C 0.41863(12) 0.8267(2) 0.1655(2) 0.0233(7) Uani 1 1 d . . .
C23 C 0.44019(13) 0.8800(2) 0.2503(2) 0.0333(8) Uani 1 1 d . . .
H23A H 0.4731 0.9070 0.2344 0.050 Uiso 1 1 calc R . .
H23B H 0.4460 0.8411 0.3062 0.050 Uiso 1 1 calc R . .
H23C H 0.4155 0.9265 0.2653 0.050 Uiso 1 1 calc R . .
C24 C 0.31527(13) 0.8395(2) -0.0390(2) 0.0357(9) Uani 1 1 d . . .
H24A H 0.3112 0.8013 -0.0959 0.054 Uiso 1 1 calc R . .
H24B H 0.3228 0.9000 -0.0592 0.054 Uiso 1 1 calc R . .
H24C H 0.2832 0.8391 -0.0048 0.054 Uiso 1 1 calc R . .
C25 C 0.48484(16) 0.5796(2) 0.1025(3) 0.0465(10) Uani 1 1 d . . .
H25A H 0.5161 0.6163 0.1042 0.070 Uiso 1 1 calc R . .
H25B H 0.4931 0.5201 0.0800 0.070 Uiso 1 1 calc R . .
H25C H 0.4719 0.5758 0.1672 0.070 Uiso 1 1 calc R . .
C26 C 0.34249(12) 1.18329(19) 0.0849(2) 0.0217(7) Uani 1 1 d . . .
C27 C 0.31586(12) 1.21953(19) 0.0041(2) 0.0233(7) Uani 1 1 d . . .
C28 C 0.32932(12) 1.3034(2) -0.0289(2) 0.0260(7) Uani 1 1 d . . .
H28 H 0.3114 1.3281 -0.0841 0.031 Uiso 1 1 calc R . .
C29 C 0.36893(13) 1.3506(2) 0.0194(2) 0.0260(8) Uani 1 1 d . . .
C30 C 0.39591(13) 1.3144(2) 0.0982(2) 0.0277(8) Uani 1 1 d . . .
H30 H 0.4235 1.3467 0.1297 0.033 Uiso 1 1 calc R . .
C31 C 0.41205(13) 1.1927(2) 0.2190(2) 0.0316(8) Uani 1 1 d . . .
H31A H 0.4395 1.2337 0.2416 0.047 Uiso 1 1 calc R . .
H31B H 0.4275 1.1360 0.2019 0.047 Uiso 1 1 calc R . .
H31C H 0.3881 1.1834 0.2701 0.047 Uiso 1 1 calc R . .
C32 C 0.27277(13) 1.1696(2) -0.0482(2) 0.0321(8) Uani 1 1 d . . .
H32A H 0.2420 1.1709 -0.0103 0.048 Uiso 1 1 calc R . .
H32B H 0.2835 1.1082 -0.0575 0.048 Uiso 1 1 calc R . .
H32C H 0.2647 1.1973 -0.1110 0.048 Uiso 1 1 calc R . .
C33 C 0.35331(14) 1.4784(2) -0.0780(2) 0.0369(9) Uani 1 1 d . . .
H33A H 0.3554 1.4477 -0.1396 0.055 Uiso 1 1 calc R . .
H33B H 0.3657 1.5393 -0.0841 0.055 Uiso 1 1 calc R . .
H33C H 0.3173 1.4792 -0.0597 0.055 Uiso 1 1 calc R . .
C34 C 0.12358(12) 1.1307(2) 0.3801(2) 0.0239(7) Uani 1 1 d . . .
C35 C 0.07915(12) 1.1601(2) 0.3290(2) 0.0258(7) Uani 1 1 d . . .
C36 C 0.05355(13) 1.2355(2) 0.3606(2) 0.0282(8) Uani 1 1 d . . .
H36 H 0.0237 1.2569 0.3252 0.034 Uiso 1 1 calc R . .
C37 C 0.07161(13) 1.2788(2) 0.4432(2) 0.0297(8) Uani 1 1 d . . .
C38 C 0.11556(13) 1.2488(2) 0.4942(2) 0.0312(8) Uani 1 1 d . . .
H38 H 0.1278 1.2794 0.5506 0.037 Uiso 1 1 calc R . .
C39 C 0.14182(12) 1.1754(2) 0.4648(2) 0.0275(8) Uani 1 1 d . . .
C40 C 0.18798(13) 1.1418(2) 0.5237(3) 0.0369(9) Uani 1 1 d . . .
H40A H 0.1942 1.1796 0.5804 0.055 Uiso 1 1 calc R . .
H40B H 0.2184 1.1429 0.4848 0.055 Uiso 1 1 calc R . .
H40C H 0.1815 1.0811 0.5443 0.055 Uiso 1 1 calc R . .
C41 C 0.05723(14) 1.1124(2) 0.2416(2) 0.0373(9) Uani 1 1 d . . .
H41A H 0.0855 1.0927 0.2028 0.056 Uiso 1 1 calc R . .
H41B H 0.0344 1.1523 0.2034 0.056 Uiso 1 1 calc R . .
H41C H 0.0374 1.0610 0.2615 0.056 Uiso 1 1 calc R . .
C42 C 0.00336(15) 1.3852(2) 0.4308(3) 0.0494(11) Uani 1 1 d . . .
H42A H 0.0127 1.4090 0.3687 0.074 Uiso 1 1 calc R . .
H42B H -0.0118 1.4324 0.4686 0.074 Uiso 1 1 calc R . .
H42C H -0.0219 1.3374 0.4202 0.074 Uiso 1 1 calc R . .
C43 C 0.15504(12) 0.80351(19) 0.3905(2) 0.0212(7) Uani 1 1 d . . .
C44 C 0.11811(12) 0.75147(19) 0.3376(2) 0.0233(7) Uani 1 1 d . . .
C45 C 0.10622(12) 0.6678(2) 0.3698(2) 0.0257(7) Uani 1 1 d . . .
H45 H 0.0810 0.6333 0.3346 0.031 Uiso 1 1 calc R . .
C46 C 0.13081(12) 0.63342(19) 0.4535(2) 0.0246(7) Uani 1 1 d . . .
C47 C 0.16677(12) 0.6846(2) 0.5061(2) 0.0252(7) Uani 1 1 d . . .
H47 H 0.1832 0.6617 0.5636 0.030 Uiso 1 1 calc R . .
C48 C 0.17897(12) 0.76969(19) 0.4750(2) 0.0242(7) Uani 1 1 d . . .
C49 C 0.21812(13) 0.8241(2) 0.5332(2) 0.0328(8) Uani 1 1 d . . .
H49A H 0.2487 0.8335 0.4960 0.049 Uiso 1 1 calc R . .
H49B H 0.2283 0.7928 0.5931 0.049 Uiso 1 1 calc R . .
H49C H 0.2029 0.8814 0.5485 0.049 Uiso 1 1 calc R . .
C50 C 0.09127(14) 0.7877(2) 0.2467(2) 0.0331(8) Uani 1 1 d . . .
H50A H 0.0669 0.7436 0.2194 0.050 Uiso 1 1 calc R . .
H50B H 0.1171 0.8014 0.2000 0.050 Uiso 1 1 calc R . .
H50C H 0.0724 0.8417 0.2619 0.050 Uiso 1 1 calc R . .
C51 C 0.14450(14) 0.5086(2) 0.5561(2) 0.0350(9) Uani 1 1 d . . .
H51A H 0.1816 0.5089 0.5453 0.053 Uiso 1 1 calc R . .
H51B H 0.1326 0.4474 0.5623 0.053 Uiso 1 1 calc R . .
H51C H 0.1383 0.5411 0.6153 0.053 Uiso 1 1 calc R . .
C52 C 0.38311(12) 1.2310(2) 0.1321(2) 0.0240(7) Uani 1 1 d . . .
C61 C 0.41633(14) 0.4807(2) 0.3374(2) 0.0370(9) Uani 1 1 d . . .
H61 H 0.3973 0.5116 0.2875 0.044 Uiso 1 1 calc R . .
C62 C 0.40785(14) 0.3919(2) 0.3499(3) 0.0395(9) Uani 1 1 d . . .
H62 H 0.3823 0.3627 0.3098 0.047 Uiso 1 1 calc R . .
C63 C 0.43580(13) 0.3444(2) 0.4196(2) 0.0334(8) Uani 1 1 d . . .
H63 H 0.4293 0.2830 0.4266 0.040 Uiso 1 1 calc R . .
C64 C 0.47298(12) 0.3847(2) 0.4794(2) 0.0281(8) Uani 1 1 d . . .
C65 C 0.48160(12) 0.4781(2) 0.4689(2) 0.0268(8) Uani 1 1 d . . .
C66 C 0.45271(13) 0.5263(2) 0.3972(2) 0.0306(8) Uani 1 1 d . . .
C67 C 0.46123(14) 0.6194(2) 0.3891(2) 0.0333(8) Uani 1 1 d . . .
H67 H 0.4416 0.6525 0.3419 0.040 Uiso 1 1 calc R . .
C68 C 0.50312(13) 0.3395(2) 0.5525(2) 0.0321(8) Uani 1 1 d . . .
H68 H 0.4979 0.2778 0.5604 0.038 Uiso 1 1 calc R . .
C71 C 0.06265(16) 0.4043(3) 0.1615(3) 0.0456(10) Uani 1 1 d . . .
H71 H 0.0664 0.3499 0.1955 0.055 Uiso 1 1 calc R . .
C72 C 0.09569(15) 0.4746(3) 0.1863(3) 0.0477(10) Uani 1 1 d . . .
H72 H 0.1216 0.4676 0.2369 0.057 Uiso 1 1 calc R . .
C73 C 0.09136(15) 0.5535(2) 0.1387(3) 0.0411(9) Uani 1 1 d . . .
H73 H 0.1146 0.6003 0.1559 0.049 Uiso 1 1 calc R . .
C74 C 0.05300(14) 0.5662(2) 0.0646(3) 0.0355(9) Uani 1 1 d . . .
C75 C 0.01939(13) 0.4951(2) 0.0375(2) 0.0324(8) Uani 1 1 d . . .
C76 C 0.02435(14) 0.4126(2) 0.0879(3) 0.0348(9) Uani 1 1 d . . .
C77 C 0.04671(15) 0.6477(2) 0.0113(3) 0.0368(9) Uani 1 1 d . . .
H77 H 0.0691 0.6959 0.0270 0.044 Uiso 1 1 calc R . .
C78 C 0.00999(14) 0.6569(2) -0.0600(3) 0.0359(9) Uani 1 1 d . . .
H78 H 0.0069 0.7120 -0.0927 0.043 Uiso 1 1 calc R . .
C81 C 0.28580(18) 0.5210(3) 0.2512(3) 0.0623(12) Uani 1 1 d . . .
H81 H 0.3076 0.5103 0.3117 0.075 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
C20 O1 C25 117.6(3) . . ?
C29 O2 C33 117.1(2) . . ?
C37 O3 C42 117.1(3) . . ?
C46 O4 C51 117.5(2) . . ?
C11 C1 C2 119.0(3) . . ?
C11 C1 C17 119.5(3) . . ?
C2 C1 C17 121.5(3) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C12 119.0(3) . . ?
C2 C3 C26 120.1(3) . . ?
C12 C3 C26 120.9(3) . . ?
C5 C4 C12 121.9(3) . . ?
C5 C4 H4 119.0 . . ?
C12 C4 H4 119.0 . . ?
C4 C5 C13 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C13 C5 H5 119.2 . . ?
C7 C6 C13 119.0(3) . . ?
C7 C6 C34 119.8(3) . . ?
C13 C6 C34 121.1(3) . . ?
C8 C7 C6 122.6(3) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C14 119.4(3) . . ?
C7 C8 C43 120.6(3) . . ?
C14 C8 C43 120.0(3) . . ?
C10 C9 C14 121.8(3) . . ?
C10 C9 H9 119.1 . . ?
C14 C9 H9 119.1 . . ?
C9 C10 C11 122.0(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C1 C11 C16 120.0(3) . . ?
C1 C11 C10 122.2(3) . . ?
C16 C11 C10 117.8(3) . . ?
C3 C12 C16 120.2(3) . . ?
C3 C12 C4 121.8(3) . . ?
C16 C12 C4 117.9(3) . . ?
C6 C13 C15 119.6(3) . . ?
C6 C13 C5 122.3(3) . . ?
C15 C13 C5 118.1(3) . . ?
C8 C14 C15 119.3(3) . . ?
C8 C14 C9 122.4(3) . . ?
C15 C14 C9 118.3(3) . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 C13 120.1(3) . . ?
C16 C15 C13 120.0(3) . . ?
C12 C16 C15 120.4(3) . . ?
C12 C16 C11 119.4(3) . . ?
C15 C16 C11 120.2(3) . . ?
C22 C17 C18 119.3(3) . . ?
C22 C17 C1 122.2(3) . . ?
C18 C17 C1 118.3(3) . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 C24 120.8(3) . . ?
C17 C18 C24 119.8(3) . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 O1 124.2(3) . . ?
C19 C20 O1 115.9(3) . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 119.6(3) . . ?
C17 C22 C23 121.4(3) . . ?
C21 C22 C23 119.0(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C52 119.7(3) . . ?
C27 C26 C3 120.3(3) . . ?
C52 C26 C3 119.9(3) . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 C32 120.8(3) . . ?
C28 C27 C32 119.2(3) . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
O2 C29 C30 115.3(3) . . ?
O2 C29 C28 124.3(3) . . ?
C30 C29 C28 120.5(3) . . ?
C29 C30 C52 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C52 C30 H30 119.7 . . ?
C52 C31 H31A 109.5 . . ?
C52 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C52 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 H33A 109.5 . . ?
O2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 120.0(3) . . ?
C35 C34 C6 121.7(3) . . ?
C39 C34 C6 118.2(3) . . ?
C34 C35 C36 119.4(3) . . ?
C34 C35 C41 121.7(3) . . ?
C36 C35 C41 118.9(3) . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
O3 C37 C36 124.6(3) . . ?
O3 C37 C38 115.4(3) . . ?
C36 C37 C38 120.1(3) . . ?
C39 C38 C37 121.1(3) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C34 119.1(3) . . ?
C38 C39 C40 120.1(3) . . ?
C34 C39 C40 120.8(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 H42A 109.5 . . ?
O3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 119.4(3) . . ?
C48 C43 C8 120.4(3) . . ?
C44 C43 C8 120.2(3) . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 C50 120.2(3) . . ?
C43 C44 C50 120.0(3) . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
O4 C46 C47 124.9(3) . . ?
O4 C46 C45 115.5(3) . . ?
C47 C46 C45 119.6(3) . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 120.0(3) . . ?
C43 C48 C49 120.4(3) . . ?
C47 C48 C49 119.5(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O4 C51 H51A 109.5 . . ?
O4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C30 C52 C26 119.5(3) . . ?
C30 C52 C31 120.3(3) . . ?
C26 C52 C31 120.2(3) . . ?
C62 C61 C66 120.8(3) . . ?
C62 C61 H61 119.6 . . ?
C66 C61 H61 119.6 . . ?
C61 C62 C63 121.2(3) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C64 C63 C62 121.0(3) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C63 C64 C68 123.7(3) . . ?
C63 C64 C65 118.7(3) . . ?
C68 C64 C65 117.6(3) . . ?
C65 C65 C66 120.0(4) 3_666 . ?
C65 C65 C64 120.1(4) 3_666 . ?
C66 C65 C64 119.9(3) . . ?
C61 C66 C65 118.4(3) . . ?
C61 C66 C67 122.6(3) . . ?
C65 C66 C67 119.1(3) . . ?
C68 C67 C66 120.6(3) 3_666 . ?
C68 C67 H67 119.7 3_666 . ?
C66 C67 H67 119.7 . . ?
C67 C68 C64 122.7(3) 3_666 . ?
C67 C68 H68 118.7 3_666 . ?
C64 C68 H68 118.7 . . ?
C76 C71 C72 120.9(4) . . ?
C76 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C73 C72 C71 120.9(4) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C72 C73 C74 120.7(4) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
C73 C74 C75 119.3(3) . . ?
C73 C74 C77 123.3(3) . . ?
C75 C74 C77 117.4(3) . . ?
C75 C75 C74 121.0(4) 3_565 . ?
C75 C75 C76 119.5(4) 3_565 . ?
C74 C75 C76 119.5(3) . . ?
C71 C76 C78 123.0(3) . 3_565 ?
C71 C76 C75 118.7(3) . . ?
C78 C76 C75 118.3(3) 3_565 . ?
C78 C77 C74 121.6(3) . . ?
C78 C77 H77 119.2 . . ?
C74 C77 H77 119.2 . . ?
C77 C78 C76 122.2(3) . 3_565 ?
C77 C78 H78 118.9 . . ?
C76 C78 H78 118.9 3_565 . ?
Cl1 C81 Cl3 113.1(3) . . ?
Cl1 C81 Cl2 110.2(2) . . ?
Cl3 C81 Cl2 111.6(2) . . ?
Cl1 C81 H81 107.2 . . ?
Cl3 C81 H81 107.2 . . ?
Cl2 C81 H81 107.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C81 1.728(4) . ?
Cl2 C81 1.770(4) . ?
Cl3 C81 1.745(4) . ?
O1 C20 1.379(4) . ?
O1 C25 1.429(4) . ?
O2 C29 1.371(3) . ?
O2 C33 1.420(4) . ?
O3 C37 1.379(4) . ?
O3 C42 1.418(4) . ?
O4 C46 1.360(3) . ?
O4 C51 1.424(4) . ?
C1 C11 1.398(4) . ?
C1 C2 1.402(4) . ?
C1 C17 1.496(4) . ?
C2 C3 1.398(4) . ?
C2 H2 0.9500 . ?
C3 C12 1.402(4) . ?
C3 C26 1.491(4) . ?
C4 C5 1.343(4) . ?
C4 C12 1.445(4) . ?
C4 H4 0.9500 . ?
C5 C13 1.439(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(4) . ?
C6 C13 1.404(4) . ?
C6 C34 1.499(4) . ?
C7 C8 1.395(4) . ?
C7 H7 0.9500 . ?
C8 C14 1.405(4) . ?
C8 C43 1.498(4) . ?
C9 C10 1.342(4) . ?
C9 C14 1.431(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.437(4) . ?
C10 H10 0.9500 . ?
C11 C16 1.430(4) . ?
C12 C16 1.419(4) . ?
C13 C15 1.430(4) . ?
C14 C15 1.426(4) . ?
C15 C16 1.428(4) . ?
C17 C22 1.394(4) . ?
C17 C18 1.418(4) . ?
C18 C19 1.375(4) . ?
C18 C24 1.501(4) . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(4) . ?
C21 C22 1.402(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.509(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 C27 1.397(4) . ?
C26 C52 1.406(4) . ?
C27 C28 1.400(4) . ?
C27 C32 1.500(4) . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(4) . ?
C30 C52 1.393(4) . ?
C30 H30 0.9500 . ?
C31 C52 1.502(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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 C35 1.390(4) . ?
C34 C39 1.416(4) . ?
C35 C36 1.402(4) . ?
C35 C41 1.497(4) . ?
C36 C37 1.380(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(5) . ?
C38 C39 1.375(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.498(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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 C48 1.395(4) . ?
C43 C44 1.412(4) . ?
C44 C45 1.383(4) . ?
C44 C50 1.510(4) . ?
C45 C46 1.395(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(4) . ?
C47 C48 1.399(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.505(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 C62 1.372(5) . ?
C61 C66 1.403(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.379(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.377(5) . ?
C63 H63 0.9500 . ?
C64 C68 1.421(4) . ?
C64 C65 1.438(4) . ?
C65 C65 1.414(6) 3_666 ?
C65 C66 1.415(4) . ?
C66 C67 1.429(5) . ?
C67 C68 1.347(5) 3_666 ?
C67 H67 0.9500 . ?
C68 C67 1.347(5) 3_666 ?
C68 H68 0.9500 . ?
C71 C76 1.390(5) . ?
C71 C72 1.395(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.365(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.403(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.419(5) . ?
C74 C77 1.443(5) . ?
C75 C75 1.415(7) 3_565 ?
C75 C76 1.433(5) . ?
C76 C78 1.416(5) 3_565 ?
C77 C78 1.341(5) . ?
C77 H77 0.9500 . ?
C78 C76 1.416(5) 3_565 ?
C78 H78 0.9500 . ?
C81 H81 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C1 C2 C3 -0.7(5) . . . . ?
C17 C1 C2 C3 177.7(3) . . . . ?
C1 C2 C3 C12 0.7(4) . . . . ?
C1 C2 C3 C26 -180.0(3) . . . . ?
C12 C4 C5 C13 -0.6(5) . . . . ?
C13 C6 C7 C8 1.6(5) . . . . ?
C34 C6 C7 C8 -175.4(3) . . . . ?
C6 C7 C8 C14 0.1(5) . . . . ?
C6 C7 C8 C43 177.8(3) . . . . ?
C14 C9 C10 C11 0.0(5) . . . . ?
C2 C1 C11 C16 0.6(4) . . . . ?
C17 C1 C11 C16 -177.8(3) . . . . ?
C2 C1 C11 C10 178.8(3) . . . . ?
C17 C1 C11 C10 0.5(4) . . . . ?
C9 C10 C11 C1 -178.5(3) . . . . ?
C9 C10 C11 C16 -0.1(4) . . . . ?
C2 C3 C12 C16 -0.6(4) . . . . ?
C26 C3 C12 C16 -179.9(3) . . . . ?
C2 C3 C12 C4 178.5(3) . . . . ?
C26 C3 C12 C4 -0.8(4) . . . . ?
C5 C4 C12 C3 179.8(3) . . . . ?
C5 C4 C12 C16 -1.0(4) . . . . ?
C7 C6 C13 C15 -2.1(4) . . . . ?
C34 C6 C13 C15 174.9(3) . . . . ?
C7 C6 C13 C5 179.2(3) . . . . ?
C34 C6 C13 C5 -3.8(4) . . . . ?
C4 C5 C13 C6 179.8(3) . . . . ?
C4 C5 C13 C15 1.1(4) . . . . ?
C7 C8 C14 C15 -1.2(4) . . . . ?
C43 C8 C14 C15 -179.0(3) . . . . ?
C7 C8 C14 C9 178.8(3) . . . . ?
C43 C8 C14 C9 1.0(4) . . . . ?
C10 C9 C14 C8 179.8(3) . . . . ?
C10 C9 C14 C15 -0.2(4) . . . . ?
C8 C14 C15 C16 -179.6(3) . . . . ?
C9 C14 C15 C16 0.4(4) . . . . ?
C8 C14 C15 C13 0.8(4) . . . . ?
C9 C14 C15 C13 -179.2(3) . . . . ?
C6 C13 C15 C14 0.9(4) . . . . ?
C5 C13 C15 C14 179.7(3) . . . . ?
C6 C13 C15 C16 -178.7(3) . . . . ?
C5 C13 C15 C16 0.0(4) . . . . ?
C3 C12 C16 C15 -178.7(3) . . . . ?
C4 C12 C16 C15 2.1(4) . . . . ?
C3 C12 C16 C11 0.5(4) . . . . ?
C4 C12 C16 C11 -178.6(3) . . . . ?
C14 C15 C16 C12 178.7(3) . . . . ?
C13 C15 C16 C12 -1.6(4) . . . . ?
C14 C15 C16 C11 -0.6(4) . . . . ?
C13 C15 C16 C11 179.1(3) . . . . ?
C1 C11 C16 C12 -0.5(4) . . . . ?
C10 C11 C16 C12 -178.9(3) . . . . ?
C1 C11 C16 C15 178.8(3) . . . . ?
C10 C11 C16 C15 0.4(4) . . . . ?
C11 C1 C17 C22 -90.3(4) . . . . ?
C2 C1 C17 C22 91.4(4) . . . . ?
C11 C1 C17 C18 84.8(4) . . . . ?
C2 C1 C17 C18 -93.5(4) . . . . ?
C22 C17 C18 C19 1.9(4) . . . . ?
C1 C17 C18 C19 -173.3(3) . . . . ?
C22 C17 C18 C24 -176.7(3) . . . . ?
C1 C17 C18 C24 8.1(4) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C24 C18 C19 C20 178.5(3) . . . . ?
C18 C19 C20 C21 -1.3(5) . . . . ?
C18 C19 C20 O1 179.9(3) . . . . ?
C25 O1 C20 C21 7.8(4) . . . . ?
C25 O1 C20 C19 -173.4(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
O1 C20 C21 C22 179.4(3) . . . . ?
C18 C17 C22 C21 -2.5(4) . . . . ?
C1 C17 C22 C21 172.5(3) . . . . ?
C18 C17 C22 C23 176.7(3) . . . . ?
C1 C17 C22 C23 -8.2(4) . . . . ?
C20 C21 C22 C17 1.2(4) . . . . ?
C20 C21 C22 C23 -178.1(3) . . . . ?
C2 C3 C26 C27 101.5(3) . . . . ?
C12 C3 C26 C27 -79.2(4) . . . . ?
C2 C3 C26 C52 -78.9(4) . . . . ?
C12 C3 C26 C52 100.4(4) . . . . ?
C52 C26 C27 C28 -0.7(4) . . . . ?
C3 C26 C27 C28 178.9(3) . . . . ?
C52 C26 C27 C32 179.3(3) . . . . ?
C3 C26 C27 C32 -1.1(4) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C32 C27 C28 C29 179.5(3) . . . . ?
C33 O2 C29 C30 -171.4(3) . . . . ?
C33 O2 C29 C28 9.1(4) . . . . ?
C27 C28 C29 O2 -178.9(3) . . . . ?
C27 C28 C29 C30 1.6(5) . . . . ?
O2 C29 C30 C52 178.9(3) . . . . ?
C28 C29 C30 C52 -1.5(5) . . . . ?
C7 C6 C34 C35 -88.2(4) . . . . ?
C13 C6 C34 C35 94.8(4) . . . . ?
C7 C6 C34 C39 92.6(4) . . . . ?
C13 C6 C34 C39 -84.4(4) . . . . ?
C39 C34 C35 C36 1.7(4) . . . . ?
C6 C34 C35 C36 -177.5(3) . . . . ?
C39 C34 C35 C41 -177.2(3) . . . . ?
C6 C34 C35 C41 3.6(5) . . . . ?
C34 C35 C36 C37 -1.6(5) . . . . ?
C41 C35 C36 C37 177.4(3) . . . . ?
C42 O3 C37 C36 -1.6(5) . . . . ?
C42 O3 C37 C38 179.4(3) . . . . ?
C35 C36 C37 O3 -178.0(3) . . . . ?
C35 C36 C37 C38 1.0(5) . . . . ?
O3 C37 C38 C39 178.5(3) . . . . ?
C36 C37 C38 C39 -0.5(5) . . . . ?
C37 C38 C39 C34 0.7(5) . . . . ?
C37 C38 C39 C40 -177.3(3) . . . . ?
C35 C34 C39 C38 -1.3(4) . . . . ?
C6 C34 C39 C38 177.9(3) . . . . ?
C35 C34 C39 C40 176.7(3) . . . . ?
C6 C34 C39 C40 -4.1(4) . . . . ?
C7 C8 C43 C48 -95.2(4) . . . . ?
C14 C8 C43 C48 82.6(4) . . . . ?
C7 C8 C43 C44 86.7(4) . . . . ?
C14 C8 C43 C44 -95.5(4) . . . . ?
C48 C43 C44 C45 -0.2(4) . . . . ?
C8 C43 C44 C45 177.9(3) . . . . ?
C48 C43 C44 C50 179.0(3) . . . . ?
C8 C43 C44 C50 -2.8(4) . . . . ?
C43 C44 C45 C46 -0.9(4) . . . . ?
C50 C44 C45 C46 179.9(3) . . . . ?
C51 O4 C46 C47 -6.0(4) . . . . ?
C51 O4 C46 C45 173.9(3) . . . . ?
C44 C45 C46 O4 -178.5(3) . . . . ?
C44 C45 C46 C47 1.5(4) . . . . ?
O4 C46 C47 C48 179.1(3) . . . . ?
C45 C46 C47 C48 -0.9(4) . . . . ?
C44 C43 C48 C47 0.7(4) . . . . ?
C8 C43 C48 C47 -177.4(3) . . . . ?
C44 C43 C48 C49 -179.5(3) . . . . ?
C8 C43 C48 C49 2.4(4) . . . . ?
C46 C47 C48 C43 -0.2(5) . . . . ?
C46 C47 C48 C49 180.0(3) . . . . ?
C29 C30 C52 C26 0.3(5) . . . . ?
C29 C30 C52 C31 -178.9(3) . . . . ?
C27 C26 C52 C30 0.8(4) . . . . ?
C3 C26 C52 C30 -178.9(3) . . . . ?
C27 C26 C52 C31 -180.0(3) . . . . ?
C3 C26 C52 C31 0.4(4) . . . . ?
C66 C61 C62 C63 -1.9(5) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
C62 C63 C64 C68 -179.9(3) . . . . ?
C62 C63 C64 C65 1.1(5) . . . . ?
C63 C64 C65 C65 178.1(3) . . . 3_666 ?
C68 C64 C65 C65 -0.9(5) . . . 3_666 ?
C63 C64 C65 C66 -1.0(4) . . . . ?
C68 C64 C65 C66 179.9(3) . . . . ?
C62 C61 C66 C65 1.9(5) . . . . ?
C62 C61 C66 C67 -177.5(3) . . . . ?
C65 C65 C66 C61 -179.6(4) 3_666 . . . ?
C64 C65 C66 C61 -0.5(4) . . . . ?
C65 C65 C66 C67 -0.2(5) 3_666 . . . ?
C64 C65 C66 C67 179.0(3) . . . . ?
C61 C66 C67 C68 -179.4(3) . . . 3_666 ?
C65 C66 C67 C68 1.2(5) . . . 3_666 ?
C63 C64 C68 C67 -179.1(3) . . . 3_666 ?
C65 C64 C68 C67 0.0(4) . . . 3_666 ?
C76 C71 C72 C73 -0.1(6) . . . . ?
C71 C72 C73 C74 1.0(6) . . . . ?
C72 C73 C74 C75 -1.7(5) . . . . ?
C72 C73 C74 C77 -179.5(3) . . . . ?
C73 C74 C75 C75 -179.2(4) . . . 3_565 ?
C77 C74 C75 C75 -1.3(5) . . . 3_565 ?
C73 C74 C75 C76 1.6(5) . . . . ?
C77 C74 C75 C76 179.6(3) . . . . ?
C72 C71 C76 C78 179.8(3) . . . 3_565 ?
C72 C71 C76 C75 0.1(5) . . . . ?
C75 C75 C76 C71 -180.0(4) 3_565 . . . ?
C74 C75 C76 C71 -0.8(5) . . . . ?
C75 C75 C76 C78 0.3(5) 3_565 . . 3_565 ?
C74 C75 C76 C78 179.5(3) . . . 3_565 ?
C73 C74 C77 C78 179.1(3) . . . . ?
C75 C74 C77 C78 1.3(5) . . . . ?
C74 C77 C78 C76 -0.8(5) . . . 3_565 ?
