#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:52:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180159 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/55/7105541.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_7105541
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, C13 H10, C6 H6'
_chemical_formula_sum            'C71 H66 O4'
_chemical_formula_weight         983.24
_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 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 118.016(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4322(15)
_cell_length_b                   14.1880(14)
_cell_length_c                   14.8641(15)
_cell_measurement_reflns_used    1628
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.14
_cell_measurement_theta_min      2.17
_cell_volume                     2687.0(5)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13616
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'SMALL CUBES'
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4674
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0569
_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)+(0.0640P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                3038
_reflns_number_total             4674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922085b.txt
_cod_data_source_block           TP-FB
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               7105541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O1 O 0.10797(12) 0.04461(10) 0.84482(11) 0.0401(4) Uani 1 1 d . . .
O2 O 0.09421(14) 0.90492(11) 1.02569(13) 0.0562(5) Uani 1 1 d . . .
C1 C 0.28885(16) 0.40632(14) 0.95188(15) 0.0284(5) Uani 1 1 d . . .
C2 C 0.24184(17) 0.48875(14) 0.96247(15) 0.0307(5) Uani 1 1 d . . .
H2A H 0.1717 0.4856 0.9519 0.037 Uiso 1 1 calc R . .
C3 C 0.29297(16) 0.57469(14) 0.98770(15) 0.0290(5) Uani 1 1 d . . .
C4 C 0.39625(15) 0.58074(13) 1.00111(15) 0.0275(5) Uani 1 1 d . . .
C5 C 0.44732(15) 0.49740(14) 0.99275(15) 0.0272(5) Uani 1 1 d . . .
C6 C 0.39308(16) 0.41013(13) 0.96829(15) 0.0269(5) Uani 1 1 d . . .
C7 C 0.44784(16) 0.32776(14) 0.96165(15) 0.0303(5) Uani 1 1 d . . .
H7A H 0.4130 0.2686 0.9466 0.036 Uiso 1 1 calc R . .
C8 C 0.45347(16) 0.66776(13) 1.02392(15) 0.0301(5) Uani 1 1 d . . .
H8A H 0.4203 0.7239 1.0289 0.036 Uiso 1 1 calc R . .
C9 C 0.23090(15) 0.31477(14) 0.92135(16) 0.0290(5) Uani 1 1 d . . .
C10 C 0.17840(17) 0.28951(14) 0.81848(17) 0.0330(5) Uani 1 1 d . . .
C11 C 0.13381(16) 0.20013(14) 0.79056(17) 0.0328(5) Uani 1 1 d . . .
H11A H 0.0972 0.1831 0.7206 0.039 Uiso 1 1 calc R . .
C12 C 0.14266(16) 0.13628(14) 0.86435(16) 0.0318(5) Uani 1 1 d . . .
C13 C 0.19028(16) 0.16278(14) 0.96610(16) 0.0330(5) Uani 1 1 d . . .
H13A H 0.1920 0.1200 1.0161 0.040 Uiso 1 1 calc R . .
C14 C 0.23526(16) 0.25111(14) 0.99530(16) 0.0316(5) Uani 1 1 d . . .
C15 C 0.16882(19) 0.35755(16) 0.73666(17) 0.0454(6) Uani 1 1 d . . .
H15A H 0.1257 0.3293 0.6695 0.068 Uiso 1 1 calc R . .
H15B H 0.2388 0.3716 0.7447 0.068 Uiso 1 1 calc R . .
H15C H 0.1358 0.4159 0.7425 0.068 Uiso 1 1 calc R . .
C16 C 0.2909(2) 0.27841(17) 1.10657(17) 0.0456(6) Uani 1 1 d . . .
H16A H 0.2779 0.2304 1.1467 0.068 Uiso 1 1 calc R . .
H16B H 0.2645 0.3394 1.1154 0.068 Uiso 1 1 calc R . .
H16C H 0.3665 0.2831 1.1297 0.068 Uiso 1 1 calc R . .
C17 C 0.0673(2) 0.01457(16) 0.74167(18) 0.0486(7) Uani 1 1 d . . .
H17A H 0.0029 0.0496 0.6988 0.073 Uiso 1 1 calc R . .
H17B H 0.0516 -0.0530 0.7370 0.073 Uiso 1 1 calc R . .
H17C H 0.1193 0.0265 0.7182 0.073 Uiso 1 1 calc R . .
C18 C 0.23971(16) 0.66122(13) 0.99987(16) 0.0283(5) Uani 1 1 d . . .
C19 C 0.17653(17) 0.71628(15) 0.91455(17) 0.0362(6) Uani 1 1 d . . .
C20 C 0.1306(2) 0.79708(16) 0.92769(18) 0.0445(6) Uani 1 1 d . . .
H20A H 0.0878 0.8347 0.8701 0.053 Uiso 1 1 calc R . .
C21 C 0.14575(19) 0.82409(15) 1.02300(18) 0.0389(6) Uani 1 1 d . . .
C22 C 0.20715(18) 0.77039(15) 1.10677(17) 0.0370(6) Uani 1 1 d . . .
H22A H 0.2176 0.7891 1.1722 0.044 Uiso 1 1 calc R . .
C23 C 0.25435(17) 0.68830(15) 1.09605(16) 0.0351(5) Uani 1 1 d . . .
C24 C 0.1573(2) 0.68738(18) 0.81006(17) 0.0482(7) Uani 1 1 d . . .
H24A H 0.1121 0.7341 0.7601 0.072 Uiso 1 1 calc R . .
H24B H 0.1228 0.6257 0.7932 0.072 Uiso 1 1 calc R . .
H24C H 0.2244 0.6836 0.8086 0.072 Uiso 1 1 calc R . .
C25 C 0.3185(2) 0.62886(19) 1.18912(18) 0.0573(8) Uani 1 1 d . . .
H25A H 0.3079 0.6512 1.2460 0.086 Uiso 1 1 calc R . .
H25B H 0.3930 0.6339 1.2073 0.086 Uiso 1 1 calc R . .
H25C H 0.2963 0.5629 1.1744 0.086 Uiso 1 1 calc R . .
C26 C 0.1030(2) 0.93341(17) 1.1206(2) 0.0550(7) Uani 1 1 d . . .
H26A H 0.0754 0.8837 1.1472 0.082 Uiso 1 1 calc R . .
H26B H 0.0627 0.9915 1.1115 0.082 Uiso 1 1 calc R . .
H26C H 0.1769 0.9448 1.1688 0.082 Uiso 1 1 calc R . .
C27 C 0.4021(2) -0.01339(18) 0.9923(2) 0.0574(8) Uani 1 1 d . . .
H27A H 0.3348 -0.0233 0.9874 0.069 Uiso 1 1 calc R . .
C28 C 0.4160(2) 0.05539(18) 0.93542(19) 0.0558(8) Uani 1 1 d . . .
H28A H 0.3587 0.0937 0.8910 0.067 Uiso 1 1 calc R . .
C29 C 0.5138(2) 0.06861(17) 0.94311(19) 0.0565(8) Uani 1 1 d . . .
H29A H 0.5238 0.1162 0.9036 0.068 Uiso 1 1 calc R . .
C30 C 0.5034(6) -0.0357(5) 0.5275(5) 0.090(4) Uani 0.50 1 d PD . 1
C31 C 0.5083(5) -0.1220(4) 0.5751(4) 0.0567(19) Uani 0.50 1 d PD . 1
H31A H 0.4854 -0.1783 0.5347 0.068 Uiso 0.50 1 d PR . 1
C32 C 0.5421(6) -0.1253(3) 0.6790(4) 0.0265(16) Uani 0.50 1 d PD . 1
H32A H 0.5450 -0.1849 0.7108 0.032 Uiso 0.50 1 d PR . 1
C33 C 0.5737(18) -0.0436(6) 0.7372(6) 0.121(8) Uani 0.50 1 d PD . 1
H33A H 0.5953 -0.0466 0.8088 0.145 Uiso 0.50 1 d PR . 1
C34 C 0.5718(8) 0.0423(4) 0.6902(6) 0.061(2) Uani 0.50 1 d PD . 1
H34A H 0.5991 0.0979 0.7311 0.074 Uiso 0.50 1 d PR . 1
C35 C 0.5392(11) 0.0454(5) 0.5871(6) 0.136(7) Uani 0.50 1 d PD . 1
C36 C 0.5226(4) 0.1227(4) 0.5133(5) 0.0418(12) Uani 0.50 1 d P . 1
H36A H 0.5902 0.1490 0.5305 0.050 Uiso 0.50 1 d PR . 1
H36B H 0.4758 0.1719 0.5107 0.050 Uiso 0.50 1 d PR . 1
C37 C 0.4663(8) -0.0279(4) 0.4211(5) 0.030(2) Uani 0.50 1 d PD . 1
C42 C 0.4796(7) 0.0690(4) 0.4181(6) 0.086(4) Uani 0.50 1 d PD . 1
C41 C 0.4520(17) 0.1121(5) 0.3236(7) 0.159(10) Uani 0.50 1 d PD . 1
H41A H 0.4602 0.1790 0.3205 0.191 Uiso 0.50 1 d PR . 1
C40 C 0.4142(11) 0.0586(4) 0.2361(6) 0.050(2) Uani 0.50 1 d PD . 1
H40A H 0.3980 0.0882 0.1724 0.060 Uiso 0.50 1 d PR . 1
C39 C 0.3977(5) -0.0385(4) 0.2383(4) 0.0491(15) Uani 0.50 1 d PD . 1
H39A H 0.3699 -0.0754 0.1770 0.059 Uiso 0.50 1 d PR . 1
C38 C 0.4244(8) -0.0815(4) 0.3326(6) 0.070(3) Uani 0.50 1 d PD . 1
H38A H 0.4144 -0.1481 0.3355 0.085 Uiso 0.50 1 d PR . 1
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'
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
C12 O1 C17 115.80(17) . . ?
C21 O2 C26 118.04(18) . . ?
C2 C1 C6 118.97(18) . . ?
C2 C1 C9 121.95(19) . . ?
C6 C1 C9 119.07(18) . . ?
C3 C2 C1 122.9(2) . . ?
C3 C2 H2A 118.6 . . ?
C1 C2 H2A 118.6 . . ?
C2 C3 C4 119.07(19) . . ?
C2 C3 C18 120.98(19) . . ?
C4 C3 C18 119.95(18) . . ?
C3 C4 C5 119.42(18) . . ?
C3 C4 C8 122.58(18) . . ?
C5 C4 C8 117.99(19) . . ?
C6 C5 C4 119.97(18) . . ?
C6 C5 C5 120.1(2) . 3_667 ?
C4 C5 C5 119.9(2) . 3_667 ?
C1 C6 C5 119.63(18) . . ?
C1 C6 C7 122.23(18) . . ?
C5 C6 C7 118.14(19) . . ?
C8 C7 C6 121.83(19) 3_667 . ?
C8 C7 H7A 119.1 3_667 . ?
C6 C7 H7A 119.1 . . ?
C7 C8 C4 122.00(19) 3_667 . ?
C7 C8 H8A 119.0 3_667 . ?
C4 C8 H8A 119.0 . . ?
C10 C9 C14 119.65(19) . . ?
C10 C9 C1 119.56(18) . . ?
C14 C9 C1 120.62(18) . . ?
C11 C10 C9 119.75(19) . . ?
C11 C10 C15 119.2(2) . . ?
C9 C10 C15 121.06(19) . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
O1 C12 C11 124.34(19) . . ?
O1 C12 C13 115.55(18) . . ?
C11 C12 C13 120.10(19) . . ?
C14 C13 C12 120.43(19) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C9 119.7(2) . . ?
C13 C14 C16 120.35(19) . . ?
C9 C14 C16 119.89(19) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 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 119.61(19) . . ?
C23 C18 C3 120.49(18) . . ?
C19 C18 C3 119.89(18) . . ?
C20 C19 C18 119.0(2) . . ?
C20 C19 C24 120.3(2) . . ?
C18 C19 C24 120.65(19) . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C22 C21 O2 124.3(2) . . ?
C22 C21 C20 120.0(2) . . ?
O2 C21 C20 115.6(2) . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C18 119.9(2) . . ?
C22 C23 C25 118.9(2) . . ?
C18 C23 C25 121.1(2) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 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 . . ?
C28 C27 C29 119.8(3) . 3_657 ?
C28 C27 H27A 120.1 . . ?
C29 C27 H27A 120.1 3_657 . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C28 C29 C27 120.8(3) . 3_657 ?
C28 C29 H29A 119.6 . . ?
C27 C29 H29A 119.6 3_657 . ?
C42 C30 C37 87.4(9) 3_656 3_656 ?
C42 C30 C30 159.0(13) 3_656 3_656 ?
C37 C30 C30 71.9(6) 3_656 3_656 ?
C42 C30 C36 79.4(7) 3_656 3_656 ?
C37 C30 C36 166.6(6) 3_656 3_656 ?
C30 C30 C36 121.1(9) 3_656 3_656 ?
C42 C30 C35 90.0(7) 3_656 . ?
C37 C30 C35 2.6(5) 3_656 . ?
C30 C30 C35 69.3(7) 3_656 . ?
C36 C30 C35 169.2(6) 3_656 . ?
C42 C30 C31 29.1(6) 3_656 . ?
C37 C30 C31 116.4(6) 3_656 . ?
C30 C30 C31 171.4(9) 3_656 . ?
C36 C30 C31 50.4(4) 3_656 . ?
C35 C30 C31 119.0(4) . . ?
C42 C30 C37 151.3(9) 3_656 . ?
C37 C30 C37 121.1(5) 3_656 . ?
C30 C30 C37 49.3(5) 3_656 . ?
C36 C30 C37 71.9(5) 3_656 . ?
C35 C30 C37 118.6(6) . . ?
C31 C30 C37 122.4(6) . . ?
C42 C30 C35 141.6(10) 3_656 3_656 ?
C37 C30 C35 130.9(6) 3_656 3_656 ?
C30 C30 C35 59.0(5) 3_656 3_656 ?
C36 C30 C35 62.2(5) 3_656 3_656 ?
C35 C30 C35 128.3(5) . 3_656 ?
C31 C30 C35 112.6(6) . 3_656 ?
C37 C30 C35 9.8(3) . 3_656 ?
C42 C31 C36 95.8(8) 3_656 3_656 ?
C42 C31 C41 78.4(9) 3_656 3_656 ?
C36 C31 C41 174.0(7) 3_656 3_656 ?
C42 C31 C32 86.9(8) 3_656 . ?
C36 C31 C32 177.1(7) 3_656 . ?
C41 C31 C32 8.9(5) 3_656 . ?
C42 C31 C30 33.3(8) 3_656 . ?
C36 C31 C30 62.5(5) 3_656 . ?
C41 C31 C30 111.7(5) 3_656 . ?
C32 C31 C30 120.1(4) . . ?
C42 C31 H31A 152.7 3_656 . ?
C36 C31 H31A 56.9 3_656 . ?
C41 C31 H31A 128.9 3_656 . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 119.4 . . ?
C41 C32 C31 75(3) 3_656 . ?
C41 C32 C33 49(4) 3_656 . ?
C31 C32 C33 120.4(4) . . ?
C41 C32 C40 63(3) 3_656 3_656 ?
C31 C32 C40 136.3(5) . 3_656 ?
C33 C32 C40 16.3(5) . 3_656 ?
C41 C32 C42 47(3) 3_656 3_656 ?
C31 C32 C42 29.7(3) . 3_656 ?
C33 C32 C42 90.8(4) . 3_656 ?
C40 C32 C42 106.7(5) 3_656 3_656 ?
C41 C32 H32A 156.7 3_656 . ?
C31 C32 H32A 119.4 . . ?
C33 C32 H32A 120.1 . . ?
C40 C32 H32A 104.1 3_656 . ?
C42 C32 H32A 149.0 3_656 . ?
C40 C33 C39 106(2) 3_656 3_656 ?
C40 C33 C41 98.2(17) 3_656 3_656 ?
C39 C33 C41 152.5(12) 3_656 3_656 ?
C40 C33 C32 92.1(16) 3_656 . ?
C39 C33 C32 159.9(8) 3_656 . ?
C41 C33 C32 7.5(7) 3_656 . ?
C40 C33 C34 147(3) 3_656 . ?
C39 C33 C34 41.3(5) 3_656 . ?
C41 C33 C34 112.7(6) 3_656 . ?
C32 C33 C34 119.5(4) . . ?
C40 C33 H33A 30.1 3_656 . ?
C39 C33 H33A 79.9 3_656 . ?
C41 C33 H33A 126.5 3_656 . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 120.8 . . ?
C38 C34 C39 121.0(13) 3_656 3_656 ?
C38 C34 C35 58.3(9) 3_656 . ?
C39 C34 C35 172.9(14) 3_656 . ?
C38 C34 C33 173(2) 3_656 . ?
C39 C34 C33 59.8(6) 3_656 . ?
C35 C34 C33 119.9(4) . . ?
C38 C34 C37 68.1(8) 3_656 3_656 ?
C39 C34 C37 167.6(9) 3_656 3_656 ?
C35 C34 C37 9.8(3) . 3_656 ?
C33 C34 C37 110.1(4) . 3_656 ?
C38 C34 C40 169.8(19) 3_656 3_656 ?
C39 C34 C40 52.7(4) 3_656 3_656 ?
C35 C34 C40 126.8(5) . 3_656 ?
C33 C34 C40 7.4(7) . 3_656 ?
C37 C34 C40 117.0(5) 3_656 3_656 ?
C38 C34 H34A 62.0 3_656 . ?
C39 C34 H34A 59.8 3_656 . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 119.6 . . ?
C37 C34 H34A 130.0 3_656 . ?
C40 C34 H34A 112.4 3_656 . ?
C37 C35 C38 139(2) 3_656 3_656 ?
C37 C35 C34 110(2) 3_656 . ?
C38 C35 C34 28.9(4) 3_656 . ?
C37 C35 C30 11(2) 3_656 . ?
C38 C35 C30 149.6(6) 3_656 . ?
C34 C35 C30 120.8(4) . . ?
C37 C35 C36 116(2) 3_656 . ?
C38 C35 C36 105.6(7) 3_656 . ?
C34 C35 C36 134.1(7) . . ?
C30 C35 C36 104.8(6) . . ?
C37 C35 C30 62(2) 3_656 3_656 ?
C38 C35 C30 158.7(7) 3_656 3_656 ?
C34 C35 C30 172.2(7) . 3_656 ?
C30 C35 C30 51.7(5) . 3_656 ?
C36 C35 C30 53.2(3) . 3_656 ?
C37 C35 C42 21.1(19) 3_656 3_656 ?
C38 C35 C42 117.7(6) 3_656 3_656 ?
C34 C35 C42 89.1(5) . 3_656 ?
C30 C35 C42 31.9(4) . 3_656 ?
C36 C35 C42 136.7(8) . 3_656 ?
C30 C35 C42 83.5(7) 3_656 3_656 ?
C31 C36 C30 67.0(5) 3_656 3_656 ?
C31 C36 C42 31.4(4) 3_656 . ?
C30 C36 C42 35.6(4) 3_656 . ?
C31 C36 C35 131.6(5) 3_656 . ?
C30 C36 C35 64.6(5) 3_656 . ?
C42 C36 C35 100.3(5) . . ?
C31 C36 C37 123.0(5) 3_656 3_656 ?
C30 C36 C37 56.0(3) 3_656 3_656 ?
C42 C36 C37 91.6(4) . 3_656 ?
C35 C36 C37 8.7(4) . 3_656 ?
C31 C36 H36A 96.2 3_656 . ?
C30 C36 H36A 120.6 3_656 . ?
C42 C36 H36A 112.1 . . ?
C35 C36 H36A 107.3 . . ?
C37 C36 H36A 111.1 3_656 . ?
C31 C36 H36B 94.1 3_656 . ?
C30 C36 H36B 127.4 3_656 . ?
C42 C36 H36B 111.7 . . ?
C35 C36 H36B 115.6 . . ?
C37 C36 H36B 119.7 3_656 . ?
H36A C36 H36B 109.6 . . ?
C35 C37 C30 167(3) 3_656 3_656 ?
C35 C37 C38 34(2) 3_656 . ?
C30 C37 C38 159.6(6) 3_656 . ?
C35 C37 C42 155(2) 3_656 . ?
C30 C37 C42 38.5(5) 3_656 . ?
C38 C37 C42 121.1(4) . . ?
C35 C37 C30 108(2) 3_656 . ?
C30 C37 C30 58.9(5) 3_656 . ?
C38 C37 C30 141.6(6) . . ?
C42 C37 C30 97.3(6) . . ?
C35 C37 C34 60(2) 3_656 3_656 ?
C30 C37 C34 133.2(6) 3_656 3_656 ?
C38 C37 C34 26.5(3) . 3_656 ?
C42 C37 C34 94.9(4) . 3_656 ?
C30 C37 C34 167.6(7) . 3_656 ?
C35 C37 C36 56(2) 3_656 3_656 ?
C30 C37 C36 110.9(6) 3_656 3_656 ?
C38 C37 C36 89.5(4) . 3_656 ?
C42 C37 C36 149.4(5) . 3_656 ?
C30 C37 C36 52.1(4) . 3_656 ?
C34 C37 C36 115.7(5) 3_656 3_656 ?
C31 C42 C30 117.6(12) 3_656 3_656 ?
C31 C42 C37 171.6(10) 3_656 . ?
C30 C42 C37 54.1(6) 3_656 . ?
C31 C42 C41 69.4(9) 3_656 . ?
C30 C42 C41 172.6(8) 3_656 . ?
C37 C42 C41 118.9(4) . . ?
C31 C42 C36 52.8(7) 3_656 . ?
C30 C42 C36 64.9(8) 3_656 . ?
C37 C42 C36 119.0(6) . . ?
C41 C42 C36 122.1(6) . . ?
C31 C42 C32 63.4(7) 3_656 3_656 ?
C30 C42 C32 175.0(12) 3_656 3_656 ?
C37 C42 C32 124.7(5) . 3_656 ?
C41 C42 C32 6.4(6) . 3_656 ?
C36 C42 C32 116.2(5) . 3_656 ?
C31 C42 C35 175.4(12) 3_656 3_656 ?
C30 C42 C35 58.1(5) 3_656 3_656 ?
C37 C42 C35 4.0(4) . 3_656 ?
C41 C42 C35 114.8(5) . 3_656 ?
C36 C42 C35 123.0(7) . 3_656 ?
C32 C42 C35 120.7(6) 3_656 3_656 ?
C32 C41 C33 123(4) 3_656 3_656 ?
C32 C41 C31 96(3) 3_656 3_656 ?
C33 C41 C31 135.3(8) 3_656 3_656 ?
C32 C41 C40 109(3) 3_656 . ?
C33 C41 C40 17.1(6) 3_656 . ?
C31 C41 C40 152.4(6) 3_656 . ?
C32 C41 C42 127(4) 3_656 . ?
C33 C41 C42 103.3(6) 3_656 . ?
C31 C41 C42 32.3(3) 3_656 . ?
C40 C41 C42 120.2(4) . . ?
C32 C41 H41A 21.4 3_656 . ?
C33 C41 H41A 136.9 3_656 . ?
C31 C41 H41A 87.4 3_656 . ?
C40 C41 H41A 120.2 . . ?
C42 C41 H41A 119.6 . . ?
C33 C40 C41 64.7(16) 3_656 . ?
C33 C40 C39 57.9(16) 3_656 . ?
C41 C40 C39 121.1(4) . . ?
C33 C40 C32 71.6(16) 3_656 3_656 ?
C41 C40 C32 8.0(6) . 3_656 ?
C39 C40 C32 128.7(5) . 3_656 ?
C33 C40 C34 26(2) 3_656 3_656 ?
C41 C40 C34 89.0(4) . 3_656 ?
C39 C40 C34 32.3(3) . 3_656 ?
C32 C40 C34 96.5(5) 3_656 3_656 ?
C33 C40 H40A 168.0 3_656 . ?
C41 C40 H40A 119.7 . . ?
C39 C40 H40A 119.2 . . ?
C32 C40 H40A 112.0 3_656 . ?
C34 C40 H40A 151.2 3_656 . ?
C34 C39 C33 78.8(7) 3_656 3_656 ?
C34 C39 C40 95.1(5) 3_656 . ?
C33 C39 C40 16.4(6) 3_656 . ?
C34 C39 C38 24.0(5) 3_656 . ?
C33 C39 C38 102.6(5) 3_656 . ?
C40 C39 C38 118.7(4) . . ?
C34 C39 H39A 143.7 3_656 . ?
C33 C39 H39A 136.7 3_656 . ?
C40 C39 H39A 120.9 . . ?
C38 C39 H39A 120.4 . . ?
C34 C38 C35 92.8(10) 3_656 3_656 ?
C34 C38 C37 85.5(9) 3_656 . ?
C35 C38 C37 7.4(4) 3_656 . ?
C34 C38 C39 35.0(8) 3_656 . ?
C35 C38 C39 127.4(5) 3_656 . ?
C37 C38 C39 120.0(4) . . ?
C34 C38 H38A 153.3 3_656 . ?
C35 C38 H38A 113.0 3_656 . ?
C37 C38 H38A 120.4 . . ?
C39 C38 H38A 119.6 . . ?
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
O1 C12 1.375(2) . ?
O1 C17 1.425(3) . ?
O2 C21 1.378(2) . ?
O2 C26 1.415(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.407(3) . ?
C1 C9 1.495(3) . ?
C2 C3 1.383(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.411(3) . ?
C3 C18 1.504(3) . ?
C4 C5 1.429(3) . ?
C4 C8 1.435(3) . ?
C5 C6 1.418(3) . ?
C5 C5 1.434(4) 3_667 ?
C6 C7 1.440(3) . ?
C7 C8 1.339(3) 3_667 ?
C7 H7A 0.9500 . ?
C8 C7 1.339(3) 3_667 ?
C8 H8A 0.9500 . ?
C9 C10 1.397(3) . ?
C9 C14 1.401(3) . ?
C10 C11 1.394(3) . ?
C10 C15 1.507(3) . ?
C11 C12 1.381(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.387(3) . ?
C13 C14 1.384(3) . ?
C13 H13A 0.9500 . ?
C14 C16 1.511(3) . ?
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 1.397(3) . ?
C18 C19 1.401(3) . ?
C19 C20 1.383(3) . ?
C19 C24 1.501(3) . ?
C20 C21 1.382(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.371(3) . ?
C22 C23 1.396(3) . ?
C22 H22A 0.9500 . ?
C23 C25 1.510(3) . ?
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 C28 1.366(4) . ?
C27 C29 1.384(3) 3_657 ?
C27 H27A 0.9500 . ?
C28 C29 1.374(4) . ?
C28 H28A 0.9500 . ?
C29 C27 1.384(3) 3_657 ?
C29 H29A 0.9500 . ?
C30 C42 0.868(9) 3_656 ?
C30 C37 1.129(9) 3_656 ?
C30 C30 1.276(10) 3_656 ?
C30 C36 1.348(8) 3_656 ?
C30 C35 1.394(7) . ?
C30 C31 1.399(6) . ?
C30 C37 1.416(7) . ?
C30 C35 1.522(12) 3_656 ?
C31 C42 0.767(7) 3_656 ?
C31 C36 1.171(8) 3_656 ?
C31 C41 1.345(11) 3_656 ?
C31 C32 1.385(5) . ?
C31 H31A 0.9600 . ?
C32 C41 0.216(13) 3_656 ?
C32 C33 1.388(6) . ?
C32 C40 1.462(9) 3_656 ?
C32 C42 1.547(10) 3_656 ?
C32 H32A 0.9600 . ?
C33 C40 0.410(13) 3_656 ?
C33 C39 1.233(10) 3_656 ?
C33 C41 1.258(12) 3_656 ?
C33 C34 1.399(7) . ?
C33 H33A 0.9599 . ?
C34 C38 0.667(7) 3_656 ?
C34 C39 0.941(9) 3_656 ?
C34 C35 1.376(6) . ?
C34 C37 1.492(9) 3_656 ?
C34 C40 1.756(9) 3_656 ?
C34 H34A 0.9600 . ?
C35 C37 0.271(9) 3_656 ?
C35 C38 1.172(11) 3_656 ?
C35 C36 1.489(8) . ?
C35 C30 1.522(12) 3_656 ?
C35 C42 1.641(9) 3_656 ?
C36 C31 1.171(8) 3_656 ?
C36 C30 1.348(8) 3_656 ?
C36 C42 1.463(9) . ?
C36 C37 1.625(7) 3_656 ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C37 C35 0.271(9) 3_656 ?
C37 C30 1.129(9) 3_656 ?
C37 C38 1.388(6) . ?
C37 C42 1.392(6) . ?
C37 C34 1.492(10) 3_656 ?
C37 C36 1.625(7) 3_656 ?
C42 C31 0.767(7) 3_656 ?
C42 C30 0.868(9) 3_656 ?
C42 C41 1.407(7) . ?
C42 C32 1.547(10) 3_656 ?
C42 C35 1.641(9) 3_656 ?
C41 C32 0.216(13) 3_656 ?
C41 C33 1.258(12) 3_656 ?
C41 C31 1.345(11) 3_656 ?
C41 C40 1.377(6) . ?
C41 H41A 0.9601 . ?
C40 C33 0.410(13) 3_656 ?
C40 C39 1.401(6) . ?
C40 C32 1.462(9) 3_656 ?
C40 C34 1.756(9) 3_656 ?
C40 H40A 0.9600 . ?
C39 C34 0.941(9) 3_656 ?
C39 C33 1.233(10) 3_656 ?
C39 C38 1.406(6) . ?
C39 H39A 0.9600 . ?
C38 C34 0.667(7) 3_656 ?
C38 C35 1.172(11) 3_656 ?
C38 H38A 0.9599 . ?
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
C6 C1 C2 C3 0.5(3) . . . . ?
C9 C1 C2 C3 -178.05(19) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C1 C2 C3 C18 -179.02(18) . . . . ?
C2 C3 C4 C5 -2.7(3) . . . . ?
C18 C3 C4 C5 177.89(18) . . . . ?
C2 C3 C4 C8 177.84(19) . . . . ?
C18 C3 C4 C8 -1.6(3) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C8 C4 C5 C6 -178.74(18) . . . . ?
C3 C4 C5 C5 -179.4(2) . . . 3_667 ?
C8 C4 C5 C5 0.1(3) . . . 3_667 ?
C2 C1 C6 C5 -1.5(3) . . . . ?
C9 C1 C6 C5 177.15(18) . . . . ?
C2 C1 C6 C7 178.22(19) . . . . ?
C9 C1 C6 C7 -3.1(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C5 C5 C6 C1 -178.5(2) 3_667 . . . ?
C4 C5 C6 C7 -179.39(18) . . . . ?
C5 C5 C6 C7 1.8(3) 3_667 . . . ?
C1 C6 C7 C8 179.12(19) . . . 3_667 ?
C5 C6 C7 C8 -1.2(3) . . . 3_667 ?
C3 C4 C8 C7 178.72(19) . . . 3_667 ?
C5 C4 C8 C7 -0.7(3) . . . 3_667 ?
C2 C1 C9 C10 92.7(3) . . . . ?
C6 C1 C9 C10 -85.9(2) . . . . ?
C2 C1 C9 C14 -92.1(2) . . . . ?
C6 C1 C9 C14 89.3(2) . . . . ?
C14 C9 C10 C11 -2.1(3) . . . . ?
C1 C9 C10 C11 173.17(19) . . . . ?
C14 C9 C10 C15 177.8(2) . . . . ?
C1 C9 C10 C15 -7.0(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C15 C10 C11 C12 179.3(2) . . . . ?
C17 O1 C12 C11 4.4(3) . . . . ?
C17 O1 C12 C13 -174.76(19) . . . . ?
C10 C11 C12 O1 -175.1(2) . . . . ?
C10 C11 C12 C13 4.0(3) . . . . ?
O1 C12 C13 C14 175.04(19) . . . . ?
C11 C12 C13 C14 -4.2(3) . . . . ?
C12 C13 C14 C9 1.2(3) . . . . ?
C12 C13 C14 C16 -177.5(2) . . . . ?
C10 C9 C14 C13 1.9(3) . . . . ?
C1 C9 C14 C13 -173.29(19) . . . . ?
C10 C9 C14 C16 -179.4(2) . . . . ?
C1 C9 C14 C16 5.4(3) . . . . ?
C2 C3 C18 C23 95.0(3) . . . . ?
C4 C3 C18 C23 -85.7(2) . . . . ?
C2 C3 C18 C19 -86.3(3) . . . . ?
C4 C3 C18 C19 93.1(2) . . . . ?
C23 C18 C19 C20 0.6(3) . . . . ?
C3 C18 C19 C20 -178.2(2) . . . . ?
C23 C18 C19 C24 -178.4(2) . . . . ?
C3 C18 C19 C24 2.9(3) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C24 C19 C20 C21 178.8(2) . . . . ?
C26 O2 C21 C22 -1.6(4) . . . . ?
C26 O2 C21 C20 177.1(2) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C19 C20 C21 O2 -178.8(2) . . . . ?
O2 C21 C22 C23 178.5(2) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C18 0.5(3) . . . . ?
C21 C22 C23 C25 -177.9(2) . . . . ?
C19 C18 C23 C22 -0.8(3) . . . . ?
C3 C18 C23 C22 178.0(2) . . . . ?
C19 C18 C23 C25 177.7(2) . . . . ?
C3 C18 C23 C25 -3.6(3) . . . . ?
C29 C27 C28 C29 0.2(4) 3_657 . . . ?
C27 C28 C29 C27 -0.2(4) . . . 3_657 ?
C37 C30 C31 C42 -1.9(16) 3_656 . . 3_656 ?
C30 C30 C31 C42 163(8) 3_656 . . 3_656 ?
C36 C30 C31 C42 175.1(18) 3_656 . . 3_656 ?
C35 C30 C31 C42 -2.2(16) . . . 3_656 ?
C37 C30 C31 C42 176(2) . . . 3_656 ?
C35 C30 C31 C42 175.8(19) 3_656 . . 3_656 ?
C42 C30 C31 C36 -175.1(18) 3_656 . . 3_656 ?
C37 C30 C31 C36 -176.9(9) 3_656 . . 3_656 ?
C30 C30 C31 C36 -12(7) 3_656 . . 3_656 ?
C35 C30 C31 C36 -177.2(12) . . . 3_656 ?
C37 C30 C31 C36 0.6(9) . . . 3_656 ?
C35 C30 C31 C36 0.7(8) 3_656 . . 3_656 ?
C42 C30 C31 C41 3.0(18) 3_656 . . 3_656 ?
C37 C30 C31 C41 1.1(15) 3_656 . . 3_656 ?
C30 C30 C31 C41 166(7) 3_656 . . 3_656 ?
C36 C30 C31 C41 178.1(12) 3_656 . . 3_656 ?
C35 C30 C31 C41 0.8(16) . . . 3_656 ?
C37 C30 C31 C41 178.7(14) . . . 3_656 ?
C35 C30 C31 C41 178.8(12) 3_656 . . 3_656 ?
C42 C30 C31 C32 6.3(16) 3_656 . . . ?
C37 C30 C31 C32 4.4(13) 3_656 . . . ?
C30 C30 C31 C32 169(7) 3_656 . . . ?
C36 C30 C31 C32 -178.6(8) 3_656 . . . ?
C35 C30 C31 C32 4.1(14) . . . . ?
C37 C30 C31 C32 -178.0(9) . . . . ?
C35 C30 C31 C32 -177.9(8) 3_656 . . . ?
C42 C31 C32 C41 -17(8) 3_656 . . 3_656 ?
C36 C31 C32 C41 -175(100) 3_656 . . 3_656 ?
C30 C31 C32 C41 -20(8) . . . 3_656 ?
C42 C31 C32 C33 1.9(15) 3_656 . . . ?
C36 C31 C32 C33 -157(14) 3_656 . . . ?
C41 C31 C32 C33 19(8) 3_656 . . . ?
C30 C31 C32 C33 -1.6(14) . . . . ?
C42 C31 C32 C40 -2.6(17) 3_656 . . 3_656 ?
C36 C31 C32 C40 -161(14) 3_656 . . 3_656 ?
C41 C31 C32 C40 14(7) 3_656 . . 3_656 ?
C30 C31 C32 C40 -6.0(17) . . . 3_656 ?
C36 C31 C32 C42 -158(15) 3_656 . . 3_656 ?
C41 C31 C32 C42 17(8) 3_656 . . 3_656 ?
C30 C31 C32 C42 -3.5(9) . . . 3_656 ?
C41 C32 C33 C40 -145(14) 3_656 . . 3_656 ?
C31 C32 C33 C40 -169(5) . . . 3_656 ?
C42 C32 C33 C40 -168(5) 3_656 . . 3_656 ?
C41 C32 C33 C39 9(9) 3_656 . . 3_656 ?
C31 C32 C33 C39 -16(6) . . . 3_656 ?
C40 C32 C33 C39 153(11) 3_656 . . 3_656 ?
C42 C32 C33 C39 -15(6) 3_656 . . 3_656 ?
C31 C32 C33 C41 -24(10) . . . 3_656 ?
C40 C32 C33 C41 145(14) 3_656 . . 3_656 ?
C42 C32 C33 C41 -23(10) 3_656 . . 3_656 ?
C41 C32 C33 C34 24(9) 3_656 . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C40 C32 C33 C34 169(7) 3_656 . . . ?
C42 C32 C33 C34 0.6(17) 3_656 . . . ?
C40 C33 C34 C38 86(13) 3_656 . . 3_656 ?
C39 C33 C34 C38 99(11) 3_656 . . 3_656 ?
C41 C33 C34 C38 -70(12) 3_656 . . 3_656 ?
C32 C33 C34 C38 -73(11) . . . 3_656 ?
C40 C33 C34 C39 -13(10) 3_656 . . 3_656 ?
C41 C33 C34 C39 -169(3) 3_656 . . 3_656 ?
C32 C33 C34 C39 -172(2) . . . 3_656 ?
C40 C33 C34 C35 159(10) 3_656 . . . ?
C39 C33 C34 C35 171.8(16) 3_656 . . . ?
C41 C33 C34 C35 3(3) 3_656 . . . ?
C32 C33 C34 C35 0(3) . . . . ?
C40 C33 C34 C37 159(10) 3_656 . . 3_656 ?
C39 C33 C34 C37 172.0(13) 3_656 . . 3_656 ?
C41 C33 C34 C37 3(3) 3_656 . . 3_656 ?
C32 C33 C34 C37 0(2) . . . 3_656 ?
C39 C33 C34 C40 13(10) 3_656 . . 3_656 ?
C41 C33 C34 C40 -156(13) 3_656 . . 3_656 ?
C32 C33 C34 C40 -159(12) . . . 3_656 ?
C38 C34 C35 C37 173(7) 3_656 . . 3_656 ?
C39 C34 C35 C37 87(8) 3_656 . . 3_656 ?
C33 C34 C35 C37 1(7) . . . 3_656 ?
C40 C34 C35 C37 4(7) 3_656 . . 3_656 ?
C39 C34 C35 C38 -86(6) 3_656 . . 3_656 ?
C33 C34 C35 C38 -173(3) . . . 3_656 ?
C37 C34 C35 C38 -173(7) 3_656 . . 3_656 ?
C40 C34 C35 C38 -169(3) 3_656 . . 3_656 ?
C38 C34 C35 C30 176(2) 3_656 . . . ?
C39 C34 C35 C30 89(6) 3_656 . . . ?
C33 C34 C35 C30 3(2) . . . . ?
C37 C34 C35 C30 2(5) 3_656 . . . ?
C40 C34 C35 C30 6(2) 3_656 . . . ?
C38 C34 C35 C36 -11(2) 3_656 . . . ?
C39 C34 C35 C36 -97(6) 3_656 . . . ?
C33 C34 C35 C36 176.4(16) . . . . ?
C37 C34 C35 C36 176(8) 3_656 . . . ?
C40 C34 C35 C36 179.8(12) 3_656 . . . ?
C38 C34 C35 C30 -170(9) 3_656 . . 3_656 ?
C39 C34 C35 C30 104(11) 3_656 . . 3_656 ?
C33 C34 C35 C30 17(10) . . . 3_656 ?
C37 C34 C35 C30 17(5) 3_656 . . 3_656 ?
C40 C34 C35 C30 21(10) 3_656 . . 3_656 ?
C38 C34 C35 C42 172(2) 3_656 . . 3_656 ?
C39 C34 C35 C42 86(6) 3_656 . . 3_656 ?
C33 C34 C35 C42 -0.2(17) . . . 3_656 ?
C37 C34 C35 C42 -1(6) 3_656 . . 3_656 ?
C40 C34 C35 C42 3.2(14) 3_656 . . 3_656 ?
C42 C30 C35 C37 5(25) 3_656 . . 3_656 ?
C30 C30 C35 C37 -172(25) 3_656 . . 3_656 ?
C36 C30 C35 C37 -5(29) 3_656 . . 3_656 ?
C31 C30 C35 C37 6(26) . . . 3_656 ?
C37 C30 C35 C37 -172(24) . . . 3_656 ?
C35 C30 C35 C37 -172(25) 3_656 . . 3_656 ?
C42 C30 C35 C38 -2(3) 3_656 . . 3_656 ?
C37 C30 C35 C38 -7(23) 3_656 . . 3_656 ?
C30 C30 C35 C38 -178(3) 3_656 . . 3_656 ?
C36 C30 C35 C38 -12(8) 3_656 . . 3_656 ?
C31 C30 C35 C38 -1(4) . . . 3_656 ?
C37 C30 C35 C38 -179(2) . . . 3_656 ?
C35 C30 C35 C38 -178(3) 3_656 . . 3_656 ?
C42 C30 C35 C34 -5.9(18) 3_656 . . . ?
C37 C30 C35 C34 -11(24) 3_656 . . . ?
C30 C30 C35 C34 177.5(14) 3_656 . . . ?
C36 C30 C35 C34 -16(7) 3_656 . . . ?
C31 C30 C35 C34 -5(2) . . . . ?
C37 C30 C35 C34 177.2(7) . . . . ?
C35 C30 C35 C34 177.5(14) 3_656 . . . ?
C42 C30 C35 C36 179.0(11) 3_656 . . . ?
C37 C30 C35 C36 174(26) 3_656 . . . ?
C30 C30 C35 C36 2.4(11) 3_656 . . . ?
C36 C30 C35 C36 169(5) 3_656 . . . ?
C31 C30 C35 C36 -180.0(7) . . . . ?
C37 C30 C35 C36 2.1(19) . . . . ?
C35 C30 C35 C36 2.4(11) 3_656 . . . ?
C42 C30 C35 C30 176.6(15) 3_656 . . 3_656 ?
C37 C30 C35 C30 172(25) 3_656 . . 3_656 ?
C36 C30 C35 C30 166(6) 3_656 . . 3_656 ?
C31 C30 C35 C30 177.6(13) . . . 3_656 ?
C37 C30 C35 C30 -0.3(10) . . . 3_656 ?
C35 C30 C35 C30 0.0 3_656 . . 3_656 ?
C37 C30 C35 C42 -5(25) 3_656 . . 3_656 ?
C30 C30 C35 C42 -176.6(15) 3_656 . . 3_656 ?
C36 C30 C35 C42 -10(5) 3_656 . . 3_656 ?
C31 C30 C35 C42 1.1(8) . . . 3_656 ?
C37 C30 C35 C42 -176.9(18) . . . 3_656 ?
C35 C30 C35 C42 -176.6(15) 3_656 . . 3_656 ?
C37 C35 C36 C31 -2(7) 3_656 . . 3_656 ?
C38 C35 C36 C31 177.0(9) 3_656 . . 3_656 ?
C34 C35 C36 C31 -177.5(12) . . . 3_656 ?
C30 C35 C36 C31 -3.3(16) . . . 3_656 ?
C30 C35 C36 C31 -0.9(10) 3_656 . . 3_656 ?
C42 C35 C36 C31 -2(2) 3_656 . . 3_656 ?
C37 C35 C36 C30 -1(6) 3_656 . . 3_656 ?
C38 C35 C36 C30 178.0(13) 3_656 . . 3_656 ?
C34 C35 C36 C30 -176.5(18) . . . 3_656 ?
C30 C35 C36 C30 -2.3(10) . . . 3_656 ?
C42 C35 C36 C30 -1.5(13) 3_656 . . 3_656 ?
C37 C35 C36 C42 0(6) 3_656 . . . ?
C38 C35 C36 C42 179.0(11) 3_656 . . . ?
C34 C35 C36 C42 -175.5(16) . . . . ?
C30 C35 C36 C42 -1.4(11) . . . . ?
C30 C35 C36 C42 1.0(6) 3_656 . . . ?
C42 C35 C36 C42 -0.6(17) 3_656 . . . ?
C38 C35 C36 C37 179(100) 3_656 . . 3_656 ?
C34 C35 C36 C37 -175(8) . . . 3_656 ?
C30 C35 C36 C37 -1(5) . . . 3_656 ?
C30 C35 C36 C37 1(6) 3_656 . . 3_656 ?
C42 C35 C36 C37 0(5) 3_656 . . 3_656 ?
C42 C30 C37 C35 5(8) 3_656 . . 3_656 ?
C37 C30 C37 C35 178(6) 3_656 . . 3_656 ?
C30 C30 C37 C35 178(6) 3_656 . . 3_656 ?
C36 C30 C37 C35 1(6) 3_656 . . 3_656 ?
C35 C30 C37 C35 178(5) . . . 3_656 ?
C31 C30 C37 C35 1(6) . . . 3_656 ?
C42 C30 C37 C30 -173(3) 3_656 . . 3_656 ?
C37 C30 C37 C30 0.000(1) 3_656 . . 3_656 ?
C36 C30 C37 C30 -177.0(10) 3_656 . . 3_656 ?
C35 C30 C37 C30 0.4(13) . . . 3_656 ?
C31 C30 C37 C30 -177.5(14) . . . 3_656 ?
C35 C30 C37 C30 -178(6) 3_656 . . 3_656 ?
C42 C30 C37 C38 7(4) 3_656 . . . ?
C37 C30 C37 C38 -179.9(18) 3_656 . . . ?
C30 C30 C37 C38 -179.9(18) 3_656 . . . ?
C36 C30 C37 C38 3.2(17) 3_656 . . . ?
C35 C30 C37 C38 -179.5(9) . . . . ?
C31 C30 C37 C38 3(2) . . . . ?
C35 C30 C37 C38 2(5) 3_656 . . . ?
C42 C30 C37 C42 -175(2) 3_656 . . . ?
C37 C30 C37 C42 -2.1(9) 3_656 . . . ?
C30 C30 C37 C42 -2.1(9) 3_656 . . . ?
C36 C30 C37 C42 -179.0(8) 3_656 . . . ?
C35 C30 C37 C42 -1.6(18) . . . . ?
C31 C30 C37 C42 -179.5(8) . . . . ?
C35 C30 C37 C42 180(6) 3_656 . . . ?
C42 C30 C37 C34 -5(7) 3_656 . . 3_656 ?
C37 C30 C37 C34 168(5) 3_656 . . 3_656 ?
C30 C30 C37 C34 168(5) 3_656 . . 3_656 ?
C36 C30 C37 C34 -9(5) 3_656 . . 3_656 ?
C35 C30 C37 C34 168(4) . . . 3_656 ?
C31 C30 C37 C34 -10(5) . . . 3_656 ?
C35 C30 C37 C34 -10(3) 3_656 . . 3_656 ?
C42 C30 C37 C36 4(3) 3_656 . . 3_656 ?
C37 C30 C37 C36 177.0(10) 3_656 . . 3_656 ?
C30 C30 C37 C36 177.0(10) 3_656 . . 3_656 ?
C35 C30 C37 C36 177.4(13) . . . 3_656 ?
C31 C30 C37 C36 -0.5(7) . . . 3_656 ?
C35 C30 C37 C36 -1(6) 3_656 . . 3_656 ?
C35 C37 C42 C31 -167(13) 3_656 . . 3_656 ?
C30 C37 C42 C31 10(9) 3_656 . . 3_656 ?
C38 C37 C42 C31 -169(9) . . . 3_656 ?
C30 C37 C42 C31 13(10) . . . 3_656 ?
C34 C37 C42 C31 -165(9) 3_656 . . 3_656 ?
C36 C37 C42 C31 12(10) 3_656 . . 3_656 ?
C35 C37 C42 C30 -177(14) 3_656 . . 3_656 ?
C38 C37 C42 C30 -178.7(14) . . . 3_656 ?
C30 C37 C42 C30 2.8(13) . . . 3_656 ?
C34 C37 C42 C30 -175.0(12) 3_656 . . 3_656 ?
C36 C37 C42 C30 1(2) 3_656 . . 3_656 ?
C35 C37 C42 C41 0(14) 3_656 . . . ?
C30 C37 C42 C41 177.2(17) 3_656 . . . ?
C38 C37 C42 C41 -1.5(18) . . . . ?
C30 C37 C42 C41 -179.9(13) . . . . ?
C34 C37 C42 C41 2.2(15) 3_656 . . . ?
C36 C37 C42 C41 178.5(17) 3_656 . . . ?
C35 C37 C42 C36 -180(100) 3_656 . . . ?
C30 C37 C42 C36 -2.3(8) 3_656 . . . ?
C38 C37 C42 C36 179.0(9) . . . . ?
C30 C37 C42 C36 0.6(12) . . . . ?
C34 C37 C42 C36 -177.3(7) 3_656 . . . ?
C36 C37 C42 C36 -1(2) 3_656 . . . ?
C35 C37 C42 C32 -3(14) 3_656 . . 3_656 ?
C30 C37 C42 C32 174.1(15) 3_656 . . 3_656 ?
C38 C37 C42 C32 -4.6(16) . . . 3_656 ?
C30 C37 C42 C32 176.9(7) . . . 3_656 ?
C34 C37 C42 C32 -0.9(12) 3_656 . . 3_656 ?
C36 C37 C42 C32 175.4(13) 3_656 . . 3_656 ?
C30 C37 C42 C35 177(14) 3_656 . . 3_656 ?
C38 C37 C42 C35 -1(13) . . . 3_656 ?
C30 C37 C42 C35 -180(100) . . . 3_656 ?
C34 C37 C42 C35 2(13) 3_656 . . 3_656 ?
C36 C37 C42 C35 179(100) 3_656 . . 3_656 ?
C30 C36 C42 C31 -175.7(16) 3_656 . . 3_656 ?
C35 C36 C42 C31 -177.2(12) . . . 3_656 ?
C37 C36 C42 C31 -177.3(10) 3_656 . . 3_656 ?
C31 C36 C42 C30 175.7(16) 3_656 . . 3_656 ?
C35 C36 C42 C30 -1.5(10) . . . 3_656 ?
C37 C36 C42 C30 -1.5(10) 3_656 . . 3_656 ?
C31 C36 C42 C37 177.7(16) 3_656 . . . ?
C30 C36 C42 C37 2.0(7) 3_656 . . . ?
C35 C36 C42 C37 0.5(8) . . . . ?
C37 C36 C42 C37 0.5(11) 3_656 . . . ?
C31 C36 C42 C41 -1.7(12) 3_656 . . . ?
C30 C36 C42 C41 -177.4(18) 3_656 . . . ?
C35 C36 C42 C41 -179.0(14) . . . . ?
C37 C36 C42 C41 -179.0(13) 3_656 . . . ?
C31 C36 C42 C32 1.1(7) 3_656 . . 3_656 ?
C30 C36 C42 C32 -174.6(14) 3_656 . . 3_656 ?
C35 C36 C42 C32 -176.2(9) . . . 3_656 ?
C37 C36 C42 C32 -176.2(7) 3_656 . . 3_656 ?
C31 C36 C42 C35 177.7(16) 3_656 . . 3_656 ?
C30 C36 C42 C35 2.0(10) 3_656 . . 3_656 ?
C35 C36 C42 C35 0.5(14) . . . 3_656 ?
C37 C36 C42 C35 0.4(7) 3_656 . . 3_656 ?
C31 C42 C41 C32 22(10) 3_656 . . 3_656 ?
C30 C42 C41 C32 -139(10) 3_656 . . 3_656 ?
C37 C42 C41 C32 -156(10) . . . 3_656 ?
C36 C42 C41 C32 23(11) . . . 3_656 ?
C35 C42 C41 C32 -156(10) 3_656 . . 3_656 ?
C31 C42 C41 C33 174(3) 3_656 . . 3_656 ?
C30 C42 C41 C33 14(13) 3_656 . . 3_656 ?
C37 C42 C41 C33 -4(3) . . . 3_656 ?
C36 C42 C41 C33 175.3(18) . . . 3_656 ?
C32 C42 C41 C33 152(12) 3_656 . . 3_656 ?
C35 C42 C41 C33 -4(3) 3_656 . . 3_656 ?
C30 C42 C41 C31 -160(12) 3_656 . . 3_656 ?
C37 C42 C41 C31 -178.0(16) . . . 3_656 ?
C36 C42 C41 C31 1.5(11) . . . 3_656 ?
C32 C42 C41 C31 -22(10) 3_656 . . 3_656 ?
C35 C42 C41 C31 -178.0(14) 3_656 . . 3_656 ?
C31 C42 C41 C40 177(2) 3_656 . . . ?
C30 C42 C41 C40 17(13) 3_656 . . . ?
C37 C42 C41 C40 -1(2) . . . . ?
C36 C42 C41 C40 178.4(11) . . . . ?
C32 C42 C41 C40 155(12) 3_656 . . . ?
C35 C42 C41 C40 -1(2) 3_656 . . . ?
C32 C41 C40 C33 149(12) 3_656 . . 3_656 ?
C31 C41 C40 C33 -7(6) 3_656 . . 3_656 ?
C42 C41 C40 C33 -10(5) . . . 3_656 ?
C32 C41 C40 C39 162(8) 3_656 . . . ?
C33 C41 C40 C39 13(5) 3_656 . . . ?
C31 C41 C40 C39 7(4) 3_656 . . . ?
C42 C41 C40 C39 3(2) . . . . ?
C33 C41 C40 C32 -149(12) 3_656 . . 3_656 ?
C31 C41 C40 C32 -156(12) 3_656 . . 3_656 ?
C42 C41 C40 C32 -159(10) . . . 3_656 ?
C32 C41 C40 C34 159(9) 3_656 . . 3_656 ?
C33 C41 C40 C34 10(5) 3_656 . . 3_656 ?
C31 C41 C40 C34 3(4) 3_656 . . 3_656 ?
C42 C41 C40 C34 -0.6(16) . . . 3_656 ?
C33 C40 C39 C34 7(6) 3_656 . . 3_656 ?
C41 C40 C39 C34 -6.9(15) . . . 3_656 ?
C32 C40 C39 C34 -3.8(17) 3_656 . . 3_656 ?
C41 C40 C39 C33 -14(5) . . . 3_656 ?
C32 C40 C39 C33 -11(5) 3_656 . . 3_656 ?
C34 C40 C39 C33 -7(6) 3_656 . . 3_656 ?
C33 C40 C39 C38 12(6) 3_656 . . . ?
C41 C40 C39 C38 -2.5(15) . . . . ?
C32 C40 C39 C38 0.6(19) 3_656 . . . ?
C34 C40 C39 C38 4.5(11) 3_656 . . . ?
C35 C37 C38 C34 -171(9) 3_656 . . 3_656 ?
C30 C37 C38 C34 6(4) 3_656 . . 3_656 ?
C42 C37 C38 C34 8(2) . . . 3_656 ?
C30 C37 C38 C34 -174.2(19) . . . 3_656 ?
C36 C37 C38 C34 -171.7(17) 3_656 . . 3_656 ?
C30 C37 C38 C35 177(12) 3_656 . . 3_656 ?
C42 C37 C38 C35 179(100) . . . 3_656 ?
C30 C37 C38 C35 -4(8) . . . 3_656 ?
C34 C37 C38 C35 171(9) 3_656 . . 3_656 ?
C36 C37 C38 C35 -1(9) 3_656 . . 3_656 ?
C35 C37 C38 C39 -177(9) 3_656 . . . ?
C30 C37 C38 C39 0(4) 3_656 . . . ?
C42 C37 C38 C39 2.1(16) . . . . ?
C30 C37 C38 C39 179.6(13) . . . . ?
C34 C37 C38 C39 -6.2(11) 3_656 . . . ?
C36 C37 C38 C39 -177.9(8) 3_656 . . . ?
C33 C39 C38 C34 -8(3) 3_656 . . 3_656 ?
C40 C39 C38 C34 -11(3) . . . 3_656 ?
C34 C39 C38 C35 10.4(19) 3_656 . . 3_656 ?
C33 C39 C38 C35 2.7(19) 3_656 . . 3_656 ?
C40 C39 C38 C35 -0.7(17) . . . 3_656 ?
C34 C39 C38 C37 10.9(18) 3_656 . . . ?
C33 C39 C38 C37 3.2(16) 3_656 . . . ?
C40 C39 C38 C37 -0.1(14) . . . . ?
