#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:18:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178429 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/50/4025002.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_4025002
loop_
_publ_author_name
'Jarugu Narasimha Moorthy'
'Palani Natarajan'
'Paloth Venugopalan'
_publ_contact_author_address
;Departmet of chemistry
Indian Institute of Technology - Kanpur
Kanpur - 208 016
INDIA
;
_publ_contact_author_email       moorthy@iitk.ac.in
_publ_contact_author_fax         +915122597436
_publ_contact_author_name        'Prof. J. N. Moorthy'
_publ_contact_author_phone       +915122597498
_publ_section_title
;
Abundant Lattice Inclusion Phenomenon with Sterically Hindered and
Inherently Shape-Selective Tetraarylpyrenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8566
_journal_page_last               8577
_journal_paper_doi               10.1021/jo901465f
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C52 H50 O4, 2(C8 H6)'
_chemical_formula_sum            'C68 H62 O4'
_chemical_formula_weight         943.18
_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                 116.688(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.211(3)
_cell_length_b                   14.819(4)
_cell_length_c                   14.633(4)
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.09
_cell_measurement_theta_min      2.69
_cell_volume                     2753.3(12)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13874
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'small cubics'
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4794
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0579
_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)+(0.0696P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                2839
_reflns_number_total             4794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901465f_si_001_22.cif
_cod_data_source_block           H2.G19
_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               4025002
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 0.14459(14) 0.59019(11) 0.92820(13) 0.0882(5) Uani 1 1 d . . .
O2 O -0.00551(14) 1.40190(10) 0.89838(12) 0.0834(5) Uani 1 1 d . . .
C1 C 0.04422(15) 0.91769(12) 0.70934(14) 0.0499(5) Uani 1 1 d . . .
C2 C 0.03447(15) 0.99833(13) 0.75194(15) 0.0546(5) Uani 1 1 d . . .
H2 H 0.0434 0.9979 0.8189 0.065 Uiso 1 1 calc R . .
C3 C 0.01202(15) 1.07981(13) 0.69970(15) 0.0504(5) Uani 1 1 d . . .
C4 C -0.00079(14) 1.08137(12) 0.59876(14) 0.0475(5) Uani 1 1 d . . .
C5 C 0.00724(13) 0.99972(11) 0.55184(13) 0.0451(5) Uani 1 1 d . . .
C6 C 0.02936(14) 0.91739(12) 0.60730(14) 0.0468(5) Uani 1 1 d . . .
C7 C 0.03489(15) 0.83669(13) 0.55658(15) 0.0549(5) Uani 1 1 d . . .
H7 H 0.0481 0.7822 0.5916 0.066 Uiso 1 1 calc R . .
C8 C -0.02149(15) 1.16263(13) 0.54045(15) 0.0554(5) Uani 1 1 d . . .
H8 H -0.0258 1.2168 0.5705 0.067 Uiso 1 1 calc R . .
C9 C 0.07286(15) 0.83300(12) 0.77139(14) 0.0490(5) Uani 1 1 d . . .
C10 C 0.17797(15) 0.80618(13) 0.82135(15) 0.0583(5) Uani 1 1 d . . .
C11 C 0.20409(17) 0.72545(14) 0.87554(16) 0.0652(6) Uani 1 1 d . . .
H11 H 0.2741 0.7072 0.9085 0.078 Uiso 1 1 calc R . .
C12 C 0.12748(17) 0.67266(14) 0.88069(15) 0.0617(6) Uani 1 1 d . . .
C13 C 0.02435(18) 0.70142(15) 0.83471(17) 0.0709(6) Uani 1 1 d . . .
H13 H -0.0269 0.6670 0.8414 0.085 Uiso 1 1 calc R . .
C14 C -0.00420(16) 0.78011(15) 0.77908(16) 0.0632(6) Uani 1 1 d . . .
C15 C -0.11825(18) 0.80693(19) 0.7257(2) 0.1038(10) Uani 1 1 d . . .
H15A H -0.1604 0.7604 0.7347 0.156 Uiso 1 1 calc R . .
H15B H -0.1392 0.8151 0.6541 0.156 Uiso 1 1 calc R . .
H15C H -0.1280 0.8624 0.7543 0.156 Uiso 1 1 calc R . .
C16 C 0.26409(18) 0.86331(16) 0.8173(2) 0.0960(9) Uani 1 1 d . . .
H16A H 0.2502 0.8719 0.7474 0.144 Uiso 1 1 calc R . .
H16B H 0.3307 0.8335 0.8538 0.144 Uiso 1 1 calc R . .
H16C H 0.2661 0.9209 0.8482 0.144 Uiso 1 1 calc R . .
C17 C 0.2420(2) 0.54712(17) 0.9537(2) 0.0980(9) Uani 1 1 d . . .
H17A H 0.2548 0.5453 0.8946 0.147 Uiso 1 1 calc R . .
H17B H 0.2400 0.4867 0.9765 0.147 Uiso 1 1 calc R . .
H17C H 0.2975 0.5801 1.0074 0.147 Uiso 1 1 calc R . .
C18 C 0.00448(15) 1.16428(12) 0.75257(14) 0.0500(5) Uani 1 1 d . . .
C19 C 0.09664(16) 1.20899(14) 0.81938(15) 0.0608(6) Uani 1 1 d . . .
C20 C 0.08816(18) 1.28709(15) 0.86638(16) 0.0680(6) Uani 1 1 d . . .
H20 H 0.1492 1.3169 0.9110 0.082 Uiso 1 1 calc R . .
C21 C -0.00802(18) 1.32221(14) 0.84920(16) 0.0627(6) Uani 1 1 d . . .
C22 C -0.09834(17) 1.27827(14) 0.78446(16) 0.0660(6) Uani 1 1 d . . .
H22 H -0.1636 1.3016 0.7725 0.079 Uiso 1 1 calc R . .
C23 C -0.09264(16) 1.19867(14) 0.73640(15) 0.0601(5) Uani 1 1 d . . .
C24 C -0.19382(18) 1.15057(18) 0.6677(2) 0.1006(9) Uani 1 1 d . . .
H24A H -0.1996 1.1462 0.6000 0.151 Uiso 1 1 calc R . .
H24B H -0.2527 1.1839 0.6657 0.151 Uiso 1 1 calc R . .
H24C H -0.1934 1.0911 0.6940 0.151 Uiso 1 1 calc R . .
C25 C 0.20278(18) 1.17258(17) 0.8399(2) 0.0925(8) Uani 1 1 d . . .
H25A H 0.2562 1.2152 0.8802 0.139 Uiso 1 1 calc R . .
H25B H 0.2053 1.1626 0.7763 0.139 Uiso 1 1 calc R . .
H25C H 0.2148 1.1166 0.8765 0.139 Uiso 1 1 calc R . .
C26 C -0.1027(2) 1.44553(17) 0.8735(2) 0.0940(8) Uani 1 1 d . . .
H26A H -0.1366 1.4598 0.8019 0.141 Uiso 1 1 calc R . .
H26B H -0.0902 1.5001 0.9127 0.141 Uiso 1 1 calc R . .
H26C H -0.1472 1.4063 0.8892 0.141 Uiso 1 1 calc R . .
C27 C 0.5063(7) 0.9980(4) 1.0208(3) 0.0639(17) Uani 0.50 1 d PG . 1
C28 C 0.5412(5) 0.9249(3) 0.9848(4) 0.0808(18) Uani 0.50 1 d PG . 1
H28A H 0.5727 0.8739 1.0285 0.097 Uiso 0.50 1 d PR . 1
C29 C 0.5306(3) 0.9255(3) 0.8857(4) 0.0849(15) Uani 0.50 1 d PG . 1
H29A H 0.5548 0.8751 0.8608 0.102 Uiso 0.50 1 d PR . 1
C30 C 0.4850(4) 0.9993(3) 0.8224(3) 0.086(4) Uani 0.50 1 d PG . 1
H30A H 0.4777 0.9998 0.7539 0.103 Uiso 0.50 1 d PR . 1
C31 C 0.4501(3) 1.0724(3) 0.8584(3) 0.0897(16) Uani 0.50 1 d PG . 1
H31A H 0.4186 1.1234 0.8147 0.108 Uiso 0.50 1 d PR . 1
C32 C 0.4607(5) 1.0718(3) 0.9576(4) 0.0785(17) Uani 0.50 1 d PG . 1
H32A H 0.4366 1.1222 0.9824 0.094 Uiso 0.50 1 d PR . 1
C33 C 0.5173(6) 0.9987(6) 1.1233(6) 0.075(2) Uani 0.50 1 d PD . 1
C34 C 0.5194(11) 1.0004(9) 1.2044(8) 0.107(4) Uani 0.50 1 d PD . 1
H34A H 0.5304 0.9996 1.2720 0.128 Uiso 0.50 1 calc PR . 1
C35 C -0.0228(8) 1.0055(4) 0.992(3) 0.121(4) Uani 0.50 1 d PG . 2
C36 C 0.0453(8) 1.0782(5) 1.0116(18) 0.175(8) Uani 0.50 1 d PGD . 2
H36A H 0.0185 1.1387 1.0016 0.210 Uiso 0.50 1 d PR . 2
C37 C 0.1524(8) 1.0633(8) 1.0452(7) 0.164(5) Uani 0.50 1 d PG . 2
H37A H 0.1994 1.1135 1.0584 0.197 Uiso 0.50 1 d PR . 2
C38 C 0.1913(7) 0.9756(9) 1.0597(8) 0.262(17) Uani 0.50 1 d PG . 2
H38A H 0.2652 0.9653 1.0829 0.315 Uiso 0.50 1 d PR . 2
C39 C 0.1232(9) 0.9029(7) 1.0406(8) 0.212(9) Uani 0.50 1 d PG . 2
H39A H 0.1501 0.8424 1.0506 0.254 Uiso 0.50 1 d PR . 2
C40 C 0.0162(9) 0.9179(5) 1.007(2) 0.174(7) Uani 0.50 1 d PGD . 2
H40A H -0.0309 0.8677 0.9938 0.209 Uiso 0.50 1 d PR . 2
C41 C -0.1266(11) 1.0199(6) 0.9588(10) 0.166(6) Uani 0.50 1 d PD . 2
C42 C -0.2162(12) 1.0329(8) 0.9356(14) 0.228(10) Uani 0.50 1 d PD . 2
H42A H -0.2820 1.0554 0.9231 0.273 Uiso 0.50 1 calc PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 117.73(18) . . ?
C21 O2 C26 117.68(18) . . ?
C2 C1 C6 118.81(16) . . ?
C2 C1 C9 120.45(17) . . ?
C6 C1 C9 120.72(16) . . ?
C1 C2 C3 123.25(19) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C4 118.87(17) . . ?
C2 C3 C18 119.60(17) . . ?
C4 C3 C18 121.52(16) . . ?
C3 C4 C5 119.56(16) . . ?
C3 C4 C8 122.47(17) . . ?
C5 C4 C8 117.97(17) . . ?
C6 C5 C4 120.05(16) . . ?
C6 C5 C5 119.90(19) . 3_576 ?
C4 C5 C5 120.06(19) . 3_576 ?
C1 C6 C5 119.44(16) . . ?
C1 C6 C7 122.38(16) . . ?
C5 C6 C7 118.18(17) . . ?
C8 C7 C6 121.84(17) 3_576 . ?
C8 C7 H7 119.1 3_576 . ?
C6 C7 H7 119.1 . . ?
C7 C8 C4 122.04(17) 3_576 . ?
C7 C8 H8 119.0 3_576 . ?
C4 C8 H8 119.0 . . ?
C14 C9 C10 119.59(17) . . ?
C14 C9 C1 120.84(17) . . ?
C10 C9 C1 119.56(17) . . ?
C11 C10 C9 119.55(18) . . ?
C11 C10 C16 119.41(19) . . ?
C9 C10 C16 121.05(18) . . ?
C12 C11 C10 120.50(19) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 O1 124.88(19) . . ?
C11 C12 C13 119.61(19) . . ?
O1 C12 C13 115.51(19) . . ?
C14 C13 C12 121.2(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 119.46(19) . . ?
C13 C14 C15 119.6(2) . . ?
C9 C14 C15 120.89(18) . . ?
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 119.46(18) . . ?
C23 C18 C3 120.95(17) . . ?
C19 C18 C3 119.59(17) . . ?
C20 C19 C18 118.79(19) . . ?
C20 C19 C25 120.48(19) . . ?
C18 C19 C25 120.73(19) . . ?
C21 C20 C19 121.90(19) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C22 C21 O2 124.5(2) . . ?
C22 C21 C20 119.46(19) . . ?
O2 C21 C20 116.04(19) . . ?
C21 C22 C23 120.15(19) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.22(18) . . ?
C18 C23 C24 121.06(19) . . ?
C22 C23 C24 118.72(19) . . ?
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 . . ?
C27 C27 C32 107.3(14) 3_677 3_677 ?
C27 C27 C28 86.2(12) 3_677 3_677 ?
C32 C27 C28 163.8(9) 3_677 3_677 ?
C27 C27 C28 70.3(10) 3_677 . ?
C32 C27 C28 38.0(5) 3_677 . ?
C28 C27 C28 156.5(4) 3_677 . ?
C27 C27 C32 50.3(10) 3_677 . ?
C32 C27 C32 157.6(5) 3_677 . ?
C28 C27 C32 36.8(4) 3_677 . ?
C28 C27 C32 120.0 . . ?
C27 C27 C33 167.0(16) 3_677 . ?
C32 C27 C33 82.9(5) 3_677 . ?
C28 C27 C33 82.6(5) 3_677 . ?
C28 C27 C33 120.7(5) . . ?
C32 C27 C33 119.3(5) . . ?
C27 C27 C31 152.7(18) 3_677 3_677 ?
C32 C27 C31 46.4(3) 3_677 3_677 ?
C28 C27 C31 118.7(4) 3_677 3_677 ?
C28 C27 C31 84.3(5) . 3_677 ?
C32 C27 C31 155.6(5) . 3_677 ?
C33 C27 C31 36.5(4) . 3_677 ?
C27 C27 C33 9.4(11) 3_677 3_677 ?
C32 C27 C33 100.0(6) 3_677 3_677 ?
C28 C27 C33 94.3(5) 3_677 3_677 ?
C28 C27 C33 62.3(2) . 3_677 ?
C32 C27 C33 57.8(3) . 3_677 ?
C33 C27 C33 176.4(5) . 3_677 ?
C31 C27 C33 146.3(6) 3_677 3_677 ?
C27 C27 C29 129.0(14) 3_677 3_677 ?
C32 C27 C29 122.0(5) 3_677 3_677 ?
C28 C27 C29 43.1(2) 3_677 3_677 ?
C28 C27 C29 160.0(5) . 3_677 ?
C32 C27 C29 79.9(5) . 3_677 ?
C33 C27 C29 39.4(4) . 3_677 ?
C31 C27 C29 75.7(2) 3_677 3_677 ?
C33 C27 C29 137.4(6) 3_677 3_677 ?
C32 C28 C27 76.6(7) 3_677 3_677 ?
C32 C28 C27 53.7(7) 3_677 . ?
C27 C28 C27 23.5(3) 3_677 . ?
C32 C28 C29 171.9(10) 3_677 . ?
C27 C28 C29 96.7(3) 3_677 . ?
C27 C28 C29 120.0 . . ?
C32 C28 C33 128.0(7) 3_677 3_677 ?
C27 C28 C33 51.7(3) 3_677 3_677 ?
C27 C28 C33 75.0(3) . 3_677 ?
C29 C28 C33 45.0(3) . 3_677 ?
C32 C28 H28A 66.6 3_677 . ?
C27 C28 H28A 143.2 3_677 . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C33 C28 H28A 164.8 3_677 . ?
C33 C29 C28 85.2(4) 3_677 . ?
C33 C29 C30 35.0(4) 3_677 . ?
C28 C29 C30 120.0 . . ?
C33 C29 C34 46.1(4) 3_677 3_677 ?
C28 C29 C34 131.2(4) . 3_677 ?
C30 C29 C34 11.2(4) . 3_677 ?
C33 C29 C27 45.1(4) 3_677 3_677 ?
C28 C29 C27 40.2(2) . 3_677 ?
C30 C29 C27 79.9(2) . 3_677 ?
C34 C29 C27 91.1(5) 3_677 3_677 ?
C33 C29 H29A 154.5 3_677 . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C34 C29 H29A 108.8 3_677 . ?
C27 C29 H29A 160.0 3_677 . ?
C34 C30 C33 169(3) 3_677 3_677 ?
C34 C30 C31 118(2) 3_677 . ?
C33 C30 C31 54.7(6) 3_677 . ?
C34 C30 C29 122(2) 3_677 . ?
C33 C30 C29 65.7(6) 3_677 . ?
C31 C30 C29 120.0 . . ?
C34 C30 H30A 3.1 3_677 . ?
C33 C30 H30A 171.9 3_677 . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C33 C31 C30 35.7(4) 3_677 . ?
C33 C31 C32 84.6(4) 3_677 . ?
C30 C31 C32 120.0 . . ?
C33 C31 C34 47.2(5) 3_677 3_677 ?
C30 C31 C34 11.7(5) . 3_677 ?
C32 C31 C34 131.7(5) . 3_677 ?
C33 C31 C27 48.8(5) 3_677 3_677 ?
C30 C31 C27 84.3(3) . 3_677 ?
C32 C31 C27 35.7(3) . 3_677 ?
C34 C31 C27 96.0(5) 3_677 3_677 ?
C33 C31 H31A 155.1 3_677 . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C34 C31 H31A 108.3 3_677 . ?
C27 C31 H31A 155.6 3_677 . ?
C28 C32 C27 88.3(8) 3_677 3_677 ?
C28 C32 C31 171.9(10) 3_677 . ?
C27 C32 C31 97.9(3) 3_677 . ?
C28 C32 C27 66.6(8) 3_677 . ?
C27 C32 C27 22.4(4) 3_677 . ?
C31 C32 C27 120.0 . . ?
C28 C32 C33 144.4(9) 3_677 3_677 ?
C27 C32 C33 56.5(4) 3_677 3_677 ?
C31 C32 C33 41.4(3) . 3_677 ?
C27 C32 C33 78.7(3) . 3_677 ?
C28 C32 H32A 53.7 3_677 . ?
C27 C32 H32A 142.0 3_677 . ?
C31 C32 H32A 120.0 . . ?
C27 C32 H32A 120.0 . . ?
C33 C32 H32A 161.1 3_677 . ?
C30 C33 C31 89.7(9) 3_677 3_677 ?
C30 C33 C34 3.5(11) 3_677 . ?
C31 C33 C34 87.6(11) 3_677 . ?
C30 C33 C29 79.3(9) 3_677 3_677 ?
C31 C33 C29 167.1(12) 3_677 3_677 ?
C34 C33 C29 81.7(10) . 3_677 ?
C30 C33 C27 172.1(12) 3_677 . ?
C31 C33 C27 94.7(6) 3_677 . ?
C34 C33 C27 175.6(12) . . ?
C29 C33 C27 95.5(6) 3_677 . ?
C30 C33 C32 143.3(12) 3_677 3_677 ?
C31 C33 C32 54.1(4) 3_677 3_677 ?
C34 C33 C32 141.6(12) . 3_677 ?
C29 C33 C32 135.6(7) 3_677 3_677 ?
C27 C33 C32 40.6(4) . 3_677 ?
C30 C33 C28 128.8(12) 3_677 3_677 ?
C31 C33 C28 139.9(7) 3_677 3_677 ?
C34 C33 C28 131.4(12) . 3_677 ?
C29 C33 C28 49.7(4) 3_677 3_677 ?
C27 C33 C28 45.8(4) . 3_677 ?
C32 C33 C28 86.1(4) 3_677 3_677 ?
C30 C33 C27 168.6(15) 3_677 3_677 ?
C31 C33 C27 97.5(6) 3_677 3_677 ?
C34 C33 C27 172.1(12) . 3_677 ?
C29 C33 C27 92.4(6) 3_677 3_677 ?
C27 C33 C27 3.6(5) . 3_677 ?
C32 C33 C27 43.5(2) 3_677 3_677 ?
C28 C33 C27 42.7(2) 3_677 3_677 ?
C30 C34 C33 8(2) 3_677 . ?
C30 C34 C31 50(2) 3_677 3_677 ?
C33 C34 C31 45.1(7) . 3_677 ?
C30 C34 C29 47(2) 3_677 3_677 ?
C33 C34 C29 52.2(8) . 3_677 ?
C31 C34 C29 97.1(6) 3_677 3_677 ?
C30 C34 H34A 180.0 3_677 . ?
C33 C34 H34A 172.3 . . ?
C31 C34 H34A 130.0 3_677 . ?
C29 C34 H34A 132.8 3_677 . ?
C35 C35 C40 101.3(17) 3_577 3_577 ?
C35 C35 C36 87.7(14) 3_577 3_577 ?
C40 C35 C36 171.0(18) 3_577 3_577 ?
C35 C35 C41 173.4(14) 3_577 . ?
C40 C35 C41 85.3(10) 3_577 . ?
C36 C35 C41 85.7(10) 3_577 . ?
C35 C35 C36 66.6(13) 3_577 . ?
C40 C35 C36 34.7(10) 3_577 . ?
C36 C35 C36 154.2(9) 3_577 . ?
C41 C35 C36 120.04(18) . . ?
C35 C35 C40 53.4(13) 3_577 . ?
C40 C35 C40 154.7(10) 3_577 . ?
C36 C35 C40 34.2(9) 3_577 . ?
C41 C35 C40 119.95(18) . . ?
C36 C35 C40 120.0 . . ?
C35 C35 C39 149.1(17) 3_577 3_577 ?
C40 C35 C39 47.9(6) 3_577 3_577 ?
C36 C35 C39 123.2(12) 3_577 3_577 ?
C41 C35 C39 37.5(7) . 3_577 ?
C36 C35 C39 82.6(7) . 3_577 ?
C40 C35 C39 157.4(7) . 3_577 ?
C35 C35 C41 4.6(10) 3_577 3_577 ?
C40 C35 C41 96.7(11) 3_577 3_577 ?
C36 C35 C41 92.2(10) 3_577 3_577 ?
C41 C35 C41 178.0(5) . 3_577 ?
C36 C35 C41 62.0(4) . 3_577 ?
C40 C35 C41 58.0(4) . 3_577 ?
C39 C35 C41 144.6(9) 3_577 3_577 ?
C35 C35 C37 132.8(16) 3_577 3_577 ?
C40 C35 C37 125.9(13) 3_577 3_577 ?
C36 C35 C37 45.2(5) 3_577 3_577 ?
C41 C35 C37 40.6(7) . 3_577 ?
C36 C35 C37 160.6(7) . 3_577 ?
C40 C35 C37 79.4(7) . 3_577 ?
C39 C35 C37 78.0(7) 3_577 3_577 ?
C41 C35 C37 137.4(8) 3_577 3_577 ?
C40 C36 C35 80.8(12) 3_577 3_577 ?
C40 C36 C35 55.0(9) 3_577 . ?
C35 C36 C35 25.8(8) 3_577 . ?
C40 C36 C37 175.0(12) 3_577 . ?
C35 C36 C37 94.2(8) 3_577 . ?
C35 C36 C37 120.0 . . ?
C40 C36 C41 129.5(13) 3_577 3_577 ?
C35 C36 C41 48.8(7) 3_577 3_577 ?
C35 C36 C41 74.5(6) . 3_577 ?
C37 C36 C41 45.5(6) . 3_577 ?
C40 C36 H36A 65.0 3_577 . ?
C35 C36 H36A 145.8 3_577 . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C41 C36 H36A 165.4 3_577 . ?
C41 C37 C36 83.8(9) 3_577 . ?
C41 C37 C38 36.2(9) 3_577 . ?
C36 C37 C38 120.0 . . ?
C41 C37 C42 45.4(5) 3_577 3_577 ?
C36 C37 C42 129.1(7) . 3_577 ?
C38 C37 C42 9.3(7) . 3_577 ?
C41 C37 C35 43.2(7) 3_577 3_577 ?
C36 C37 C35 40.6(4) . 3_577 ?
C38 C37 C35 79.4(4) . 3_577 ?
C42 C37 C35 88.5(7) 3_577 3_577 ?
C41 C37 H37A 156.2 3_577 . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C42 C37 H37A 110.9 3_577 . ?
C35 C37 H37A 160.6 3_577 . ?
C42 C38 C41 163(3) 3_577 3_577 ?
C42 C38 C39 108(2) 3_577 . ?
C41 C38 C39 55.3(9) 3_577 . ?
C42 C38 C37 131(2) 3_577 . ?
C41 C38 C37 64.7(9) 3_577 . ?
C39 C38 C37 120.0 . . ?
C42 C38 H38A 14.0 3_577 . ?
C41 C38 H38A 175.1 3_577 . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C41 C39 C40 83.1(10) 3_577 . ?
C41 C39 C38 37.0(10) 3_577 . ?
C40 C39 C38 120.0 . . ?
C41 C39 C42 49.5(7) 3_577 3_577 ?
C40 C39 C42 132.5(6) . 3_577 ?
C38 C39 C42 12.6(6) . 3_577 ?
C41 C39 C35 45.7(8) 3_577 3_577 ?
C40 C39 C35 37.4(5) . 3_577 ?
C38 C39 C35 82.6(5) . 3_577 ?
C42 C39 C35 95.1(7) 3_577 3_577 ?
C41 C39 H39A 156.9 3_577 . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C42 C39 H39A 107.5 3_577 . ?
C35 C39 H39A 157.4 3_577 . ?
C36 C40 C35 90.3(13) 3_577 3_577 ?
C36 C40 C39 175.0(13) 3_577 . ?
C35 C40 C39 94.7(9) 3_577 . ?
C36 C40 C35 65.0(9) 3_577 . ?
C35 C40 C35 25.3(9) 3_577 . ?
C39 C40 C35 120.0 . . ?
C36 C40 C41 142.8(14) 3_577 3_577 ?
C35 C40 C41 52.5(8) 3_577 3_577 ?
C39 C40 C41 42.2(5) . 3_577 ?
C35 C40 C41 77.8(5) . 3_577 ?
C36 C40 H40A 55.0 3_577 . ?
C35 C40 H40A 145.3 3_577 . ?
C39 C40 H40A 120.0 . . ?
C35 C40 H40A 120.0 . . ?
C41 C40 H40A 162.2 3_577 . ?
C38 C41 C39 87.7(15) 3_577 3_577 ?
C38 C41 C42 5(2) 3_577 . ?
C39 C41 C42 82.8(11) 3_577 . ?
C38 C41 C37 79.1(13) 3_577 3_577 ?
C39 C41 C37 167(2) 3_577 3_577 ?
C42 C41 C37 83.9(11) . 3_577 ?
C38 C41 C35 175(2) 3_577 . ?
C39 C41 C35 96.9(11) 3_577 . ?
C42 C41 C35 176(2) . . ?
C37 C41 C35 96.2(11) 3_577 . ?
C38 C41 C40 142.4(18) 3_577 3_577 ?
C39 C41 C40 54.7(7) 3_577 3_577 ?
C42 C41 C40 137.4(7) . 3_577 ?
C37 C41 C40 138.4(14) 3_577 3_577 ?
C35 C41 C40 42.2(6) . 3_577 ?
C38 C41 C36 129.8(16) 3_577 3_577 ?
C39 C41 C36 142.4(15) 3_577 3_577 ?
C42 C41 C36 134.5(7) . 3_577 ?
C37 C41 C36 50.7(6) 3_577 3_577 ?
C35 C41 C36 45.5(6) . 3_577 ?
C40 C41 C36 87.7(9) 3_577 3_577 ?
C38 C41 C35 173(3) 3_577 3_577 ?
C39 C41 C35 98.9(11) 3_577 3_577 ?
C42 C41 C35 175.4(17) . 3_577 ?
C37 C41 C35 94.2(11) 3_577 3_577 ?
C35 C41 C35 2.0(4) . 3_577 ?
C40 C41 C35 44.2(5) 3_577 3_577 ?
C36 C41 C35 43.5(5) 3_577 3_577 ?
C38 C42 C41 12(5) 3_577 . ?
C38 C42 C39 59(3) 3_577 3_577 ?
C41 C42 C39 47.7(7) . 3_577 ?
C38 C42 C37 39(3) 3_577 3_577 ?
C41 C42 C37 50.7(7) . 3_577 ?
C39 C42 C37 98.3(11) 3_577 3_577 ?
C38 C42 H42A 180.0 3_577 . ?
C41 C42 H42A 167.7 . . ?
C39 C42 H42A 120.6 3_577 . ?
C37 C42 H42A 140.6 3_577 . ?
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 1.373(2) . ?
O1 C17 1.414(3) . ?
O2 C21 1.375(2) . ?
O2 C26 1.417(3) . ?
C1 C2 1.383(3) . ?
C1 C6 1.411(2) . ?
C1 C9 1.494(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(3) . ?
C3 C18 1.501(3) . ?
C4 C5 1.421(2) . ?
C4 C8 1.428(3) . ?
C5 C6 1.420(2) . ?
C5 C5 1.437(3) 3_576 ?
C6 C7 1.428(2) . ?
C7 C8 1.345(3) 3_576 ?
C7 H7 0.9300 . ?
C8 C7 1.345(3) 3_576 ?
C8 H8 0.9300 . ?
C9 C14 1.392(3) . ?
C9 C10 1.394(3) . ?
C10 C11 1.390(3) . ?
C10 C16 1.511(3) . ?
C11 C12 1.370(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(3) . ?
C13 C14 1.375(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.503(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.388(3) . ?
C18 C19 1.400(3) . ?
C19 C20 1.379(3) . ?
C19 C25 1.500(3) . ?
C20 C21 1.376(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(3) . ?
C22 C23 1.394(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.512(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C27 0.555(7) 3_677 ?
C27 C32 1.120(11) 3_677 ?
C27 C28 1.311(10) 3_677 ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C27 C33 1.436(8) . ?
C27 C31 1.901(8) 3_677 ?
C27 C33 1.981(8) 3_677 ?
C27 C29 2.019(8) 3_677 ?
C28 C32 0.857(9) 3_677 ?
C28 C27 1.311(9) 3_677 ?
C28 C29 1.3900 . ?
C28 C33 1.815(8) 3_677 ?
C28 H28A 0.9600 . ?
C29 C33 1.289(9) 3_677 ?
C29 C30 1.3900 . ?
C29 C34 1.614(14) 3_677 ?
C29 C27 2.019(8) 3_677 ?
C29 H29A 0.9600 . ?
C30 C34 0.369(11) 3_677 ?
C30 C33 0.811(8) 3_677 ?
C30 C31 1.3900 . ?
C30 H30A 0.9600 . ?
C31 C33 1.134(9) 3_677 ?
C31 C32 1.3900 . ?
C31 C34 1.598(13) 3_677 ?
C31 C27 1.901(7) 3_677 ?
C31 H31A 0.9599 . ?
C32 C28 0.857(8) 3_677 ?
C32 C27 1.120(10) 3_677 ?
C32 C33 1.708(9) 3_677 ?
C32 H32A 0.9599 . ?
C33 C30 0.811(8) 3_677 ?
C33 C31 1.134(12) 3_677 ?
C33 C34 1.174(7) . ?
C33 C29 1.289(12) 3_677 ?
C33 C32 1.708(10) 3_677 ?
C33 C28 1.815(10) 3_677 ?
C33 C27 1.981(8) 3_677 ?
C34 C30 0.369(11) 3_677 ?
C34 C31 1.598(14) 3_677 ?
C34 C29 1.614(15) 3_677 ?
C34 H34A 0.9300 . ?
C35 C35 0.605(18) 3_577 ?
C35 C40 1.139(13) 3_577 ?
C35 C36 1.276(13) 3_577 ?
C35 C41 1.346(14) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C35 C39 1.868(16) 3_577 ?
C35 C41 1.948(19) 3_577 ?
C35 C37 1.955(16) 3_577 ?
C36 C40 0.79(2) 3_577 ?
C36 C35 1.276(13) 3_577 ?
C36 C37 1.3900 . ?
C36 C41 1.784(16) 3_577 ?
C36 H36A 0.9600 . ?
C37 C41 1.280(13) 3_577 ?
C37 C38 1.3900 . ?
C37 C42 1.644(16) 3_577 ?
C37 C35 1.955(17) 3_577 ?
C37 H37A 0.9600 . ?
C38 C42 0.35(2) 3_577 ?
C38 C41 0.84(2) 3_577 ?
C38 C39 1.3900 . ?
C38 H38A 0.9600 . ?
C39 C41 1.144(13) 3_577 ?
C39 C40 1.3900 . ?
C39 C42 1.536(18) 3_577 ?
C39 C35 1.868(16) 3_577 ?
C39 H39A 0.9601 . ?
C40 C36 0.79(2) 3_577 ?
C40 C35 1.139(13) 3_577 ?
C40 C41 1.690(17) 3_577 ?
C40 H40A 0.9600 . ?
C41 C38 0.837(19) 3_577 ?
C41 C39 1.144(17) 3_577 ?
C41 C42 1.178(7) . ?
C41 C37 1.280(17) 3_577 ?
C41 C40 1.690(18) 3_577 ?
C41 C36 1.784(19) 3_577 ?
C41 C35 1.948(19) 3_577 ?
C42 C38 0.35(2) 3_577 ?
C42 C39 1.54(2) 3_577 ?
C42 C37 1.64(2) 3_577 ?
C42 H42A 0.9300 . ?
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 -0.9(3) . . . . ?
C9 C1 C2 C3 177.49(18) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 C2 C3 C18 -179.08(18) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C18 C3 C4 C5 179.87(16) . . . . ?
C2 C3 C4 C8 -178.46(17) . . . . ?
C18 C3 C4 C8 0.1(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C8 C4 C5 C6 179.02(16) . . . . ?
C3 C4 C5 C5 179.09(19) . . . 3_576 ?
C8 C4 C5 C5 -1.1(3) . . . 3_576 ?
C2 C1 C6 C5 1.4(3) . . . . ?
C9 C1 C6 C5 -176.95(17) . . . . ?
C2 C1 C6 C7 -178.08(17) . . . . ?
C9 C1 C6 C7 3.6(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C5 C5 C6 C1 179.53(19) 3_576 . . . ?
C4 C5 C6 C7 178.91(16) . . . . ?
C5 C5 C6 C7 -0.9(3) 3_576 . . . ?
C1 C6 C7 C8 -179.41(17) . . . 3_576 ?
C5 C6 C7 C8 1.1(3) . . . 3_576 ?
C3 C4 C8 C7 -179.19(18) . . . 3_576 ?
C5 C4 C8 C7 1.0(3) . . . 3_576 ?
C2 C1 C9 C14 86.0(2) . . . . ?
C6 C1 C9 C14 -95.7(2) . . . . ?
C2 C1 C9 C10 -94.6(2) . . . . ?
C6 C1 C9 C10 83.7(2) . . . . ?
C14 C9 C10 C11 2.1(3) . . . . ?
C1 C9 C10 C11 -177.31(18) . . . . ?
C14 C9 C10 C16 -178.1(2) . . . . ?
C1 C9 C10 C16 2.5(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C16 C10 C11 C12 179.7(2) . . . . ?
C10 C11 C12 O1 176.9(2) . . . . ?
C10 C11 C12 C13 -2.2(3) . . . . ?
C17 O1 C12 C11 -14.8(3) . . . . ?
C17 O1 C12 C13 164.4(2) . . . . ?
C11 C12 C13 C14 3.4(3) . . . . ?
O1 C12 C13 C14 -175.8(2) . . . . ?
C12 C13 C14 C9 -1.8(3) . . . . ?
C12 C13 C14 C15 177.0(2) . . . . ?
C10 C9 C14 C13 -0.9(3) . . . . ?
C1 C9 C14 C13 178.4(2) . . . . ?
C10 C9 C14 C15 -179.7(2) . . . . ?
C1 C9 C14 C15 -0.4(3) . . . . ?
C2 C3 C18 C23 -99.6(2) . . . . ?
C4 C3 C18 C23 81.9(2) . . . . ?
C2 C3 C18 C19 80.2(2) . . . . ?
C4 C3 C18 C19 -98.3(2) . . . . ?
C23 C18 C19 C20 -0.9(3) . . . . ?
C3 C18 C19 C20 179.26(18) . . . . ?
C23 C18 C19 C25 178.8(2) . . . . ?
C3 C18 C19 C25 -1.0(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C25 C19 C20 C21 -180.0(2) . . . . ?
C26 O2 C21 C22 -5.8(3) . . . . ?
C26 O2 C21 C20 172.9(2) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C19 C20 C21 O2 -178.04(19) . . . . ?
O2 C21 C22 C23 178.6(2) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C19 C18 C23 C22 1.5(3) . . . . ?
C3 C18 C23 C22 -178.64(18) . . . . ?
C19 C18 C23 C24 -177.8(2) . . . . ?
C3 C18 C23 C24 2.0(3) . . . . ?
C21 C22 C23 C18 -1.1(3) . . . . ?
C21 C22 C23 C24 178.3(2) . . . . ?
C27 C27 C28 C32 -166(3) 3_677 . . 3_677 ?
C28 C27 C28 C32 -166(4) 3_677 . . 3_677 ?
C32 C27 C28 C32 -173.9(17) . . . 3_677 ?
C33 C27 C28 C32 6.6(11) . . . 3_677 ?
C31 C27 C28 C32 3.9(7) 3_677 . . 3_677 ?
C33 C27 C28 C32 -171.2(17) 3_677 . . 3_677 ?
C29 C27 C28 C32 0.0(13) 3_677 . . 3_677 ?
C32 C27 C28 C27 166(3) 3_677 . . 3_677 ?
C28 C27 C28 C27 0.0(7) 3_677 . . 3_677 ?
C32 C27 C28 C27 -8.1(18) . . . 3_677 ?
C33 C27 C28 C27 172(3) . . . 3_677 ?
C31 C27 C28 C27 170(3) 3_677 . . 3_677 ?
C33 C27 C28 C27 -5.4(18) 3_677 . . 3_677 ?
C29 C27 C28 C27 166(4) 3_677 . . 3_677 ?
C27 C27 C28 C29 8.1(18) 3_677 . . . ?
C32 C27 C28 C29 173.9(17) 3_677 . . . ?
C28 C27 C28 C29 8(2) 3_677 . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C33 C27 C28 C29 -179.6(8) . . . . ?
C31 C27 C28 C29 177.8(10) 3_677 . . . ?
C33 C27 C28 C29 2.7(3) 3_677 . . . ?
C29 C27 C28 C29 174(3) 3_677 . . . ?
C27 C27 C28 C33 5.4(18) 3_677 . . 3_677 ?
C32 C27 C28 C33 171.2(17) 3_677 . . 3_677 ?
C28 C27 C28 C33 5(2) 3_677 . . 3_677 ?
C32 C27 C28 C33 -2.7(3) . . . 3_677 ?
C33 C27 C28 C33 177.7(7) . . . 3_677 ?
C31 C27 C28 C33 175.0(10) 3_677 . . 3_677 ?
C29 C27 C28 C33 171(3) 3_677 . . 3_677 ?
C32 C28 C29 C33 34(9) 3_677 . . 3_677 ?
C27 C28 C29 C33 -0.5(8) 3_677 . . 3_677 ?
C27 C28 C29 C33 -3.7(4) . . . 3_677 ?
C32 C28 C29 C30 37(9) 3_677 . . . ?
C27 C28 C29 C30 3.2(7) 3_677 . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C33 C28 C29 C30 3.7(4) 3_677 . . . ?
C32 C28 C29 C34 37(9) 3_677 . . 3_677 ?
C27 C28 C29 C34 2.4(13) 3_677 . . 3_677 ?
C27 C28 C29 C34 -0.8(9) . . . 3_677 ?
C33 C28 C29 C34 2.9(9) 3_677 . . 3_677 ?
C32 C28 C29 C27 34(8) 3_677 . . 3_677 ?
C27 C28 C29 C27 -3.2(7) . . . 3_677 ?
C33 C28 C29 C27 0.5(8) 3_677 . . 3_677 ?
C33 C29 C30 C34 -170(3) 3_677 . . 3_677 ?
C28 C29 C30 C34 -177(3) . . . 3_677 ?
C27 C29 C30 C34 -175(3) 3_677 . . 3_677 ?
C28 C29 C30 C33 -6.5(6) . . . 3_677 ?
C34 C29 C30 C33 170(3) 3_677 . . 3_677 ?
C27 C29 C30 C33 -4.4(7) 3_677 . . 3_677 ?
C33 C29 C30 C31 6.5(6) 3_677 . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C34 C29 C30 C31 177(3) 3_677 . . . ?
C27 C29 C30 C31 2.1(5) 3_677 . . . ?
C34 C30 C31 C33 170(3) 3_677 . . 3_677 ?
C29 C30 C31 C33 -7.2(7) . . . 3_677 ?
C34 C30 C31 C32 177(3) 3_677 . . . ?
C33 C30 C31 C32 7.2(7) 3_677 . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C33 C30 C31 C34 -170(3) 3_677 . . 3_677 ?
C29 C30 C31 C34 -177(3) . . . 3_677 ?
C34 C30 C31 C27 175(3) 3_677 . . 3_677 ?
C33 C30 C31 C27 5.0(8) 3_677 . . 3_677 ?
C29 C30 C31 C27 -2.2(5) . . . 3_677 ?
C33 C31 C32 C28 -138(9) 3_677 . . 3_677 ?
C30 C31 C32 C28 -143(9) . . . 3_677 ?
C34 C31 C32 C28 -142(9) 3_677 . . 3_677 ?
C27 C31 C32 C28 -139(10) 3_677 . . 3_677 ?
C33 C31 C32 C27 0.4(9) 3_677 . . 3_677 ?
C30 C31 C32 C27 -3.8(8) . . . 3_677 ?
C34 C31 C32 C27 -3.0(14) 3_677 . . 3_677 ?
C33 C31 C32 C27 4.2(4) 3_677 . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C34 C31 C32 C27 0.8(9) 3_677 . . . ?
C27 C31 C32 C27 3.8(8) 3_677 . . . ?
C30 C31 C32 C33 -4.2(4) . . . 3_677 ?
C34 C31 C32 C33 -3.4(10) 3_677 . . 3_677 ?
C27 C31 C32 C33 -0.4(9) 3_677 . . 3_677 ?
C27 C27 C32 C28 165(4) 3_677 . . 3_677 ?
C32 C27 C32 C28 165(4) 3_677 . . 3_677 ?
C28 C27 C32 C28 174.6(15) . . . 3_677 ?
C33 C27 C32 C28 -5.8(9) . . . 3_677 ?
C31 C27 C32 C28 0.0(12) 3_677 . . 3_677 ?
C33 C27 C32 C28 171.8(16) 3_677 . . 3_677 ?
C29 C27 C32 C28 -3.3(6) 3_677 . . 3_677 ?
C32 C27 C32 C27 0.0(8) 3_677 . . 3_677 ?
C28 C27 C32 C27 -165(4) 3_677 . . 3_677 ?
C28 C27 C32 C27 10(2) . . . 3_677 ?
C33 C27 C32 C27 -171(3) . . . 3_677 ?
C31 C27 C32 C27 -165(4) 3_677 . . 3_677 ?
C33 C27 C32 C27 7(2) 3_677 . . 3_677 ?
C29 C27 C32 C27 -168(3) 3_677 . . 3_677 ?
C27 C27 C32 C31 -10(2) 3_677 . . . ?
C32 C27 C32 C31 -10(3) 3_677 . . . ?
C28 C27 C32 C31 -174.6(15) 3_677 . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C33 C27 C32 C31 179.6(8) . . . . ?
C31 C27 C32 C31 -175(2) 3_677 . . . ?
C33 C27 C32 C31 -2.8(3) 3_677 . . . ?
C29 C27 C32 C31 -177.9(10) 3_677 . . . ?
C27 C27 C32 C33 -7(2) 3_677 . . 3_677 ?
C32 C27 C32 C33 -7(3) 3_677 . . 3_677 ?
C28 C27 C32 C33 -171.8(16) 3_677 . . 3_677 ?
C28 C27 C32 C33 2.8(3) . . . 3_677 ?
C33 C27 C32 C33 -177.6(7) . . . 3_677 ?
C31 C27 C32 C33 -172(2) 3_677 . . 3_677 ?
C29 C27 C32 C33 -175.0(10) 3_677 . . 3_677 ?
C27 C27 C33 C30 19(10) 3_677 . . 3_677 ?
C32 C27 C33 C30 -123(9) 3_677 . . 3_677 ?
C28 C27 C33 C30 49(8) 3_677 . . 3_677 ?
C28 C27 C33 C30 -128(9) . . . 3_677 ?
C32 C27 C33 C30 53(9) . . . 3_677 ?
C31 C27 C33 C30 -123(9) 3_677 . . 3_677 ?
C33 C27 C33 C30 19(10) 3_677 . . 3_677 ?
C29 C27 C33 C30 49(8) 3_677 . . 3_677 ?
C27 C27 C33 C31 142(10) 3_677 . . 3_677 ?
C32 C27 C33 C31 -0.4(4) 3_677 . . 3_677 ?
C28 C27 C33 C31 172.4(17) 3_677 . . 3_677 ?
C28 C27 C33 C31 -4.5(7) . . . 3_677 ?
C32 C27 C33 C31 176.0(12) . . . 3_677 ?
C33 C27 C33 C31 142(11) 3_677 . . 3_677 ?
C29 C27 C33 C31 172.0(16) 3_677 . . 3_677 ?
C27 C27 C33 C34 21(22) 3_677 . . . ?
C32 C27 C33 C34 -121(17) 3_677 . . . ?
C28 C27 C33 C34 51(17) 3_677 . . . ?
C28 C27 C33 C34 -126(17) . . . . ?
C32 C27 C33 C34 55(17) . . . . ?
C31 C27 C33 C34 -121(17) 3_677 . . . ?
C33 C27 C33 C34 21(22) 3_677 . . . ?
C29 C27 C33 C34 51(17) 3_677 . . . ?
C27 C27 C33 C29 -30(9) 3_677 . . 3_677 ?
C32 C27 C33 C29 -172.4(17) 3_677 . . 3_677 ?
C28 C27 C33 C29 0.5(3) 3_677 . . 3_677 ?
C28 C27 C33 C29 -176.5(11) . . . 3_677 ?
C32 C27 C33 C29 4.0(6) . . . 3_677 ?
C31 C27 C33 C29 -172.0(16) 3_677 . . 3_677 ?
C33 C27 C33 C29 -30(9) 3_677 . . 3_677 ?
C27 C27 C33 C32 142(11) 3_677 . . 3_677 ?
C28 C27 C33 C32 172.9(18) 3_677 . . 3_677 ?
C28 C27 C33 C32 -4.1(7) . . . 3_677 ?
C32 C27 C33 C32 176.4(13) . . . 3_677 ?
C31 C27 C33 C32 0.4(4) 3_677 . . 3_677 ?
C33 C27 C33 C32 142(11) 3_677 . . 3_677 ?
C29 C27 C33 C32 172.4(17) 3_677 . . 3_677 ?
C27 C27 C33 C28 -31(9) 3_677 . . 3_677 ?
C32 C27 C33 C28 -172.9(18) 3_677 . . 3_677 ?
C28 C27 C33 C28 -176.9(12) . . . 3_677 ?
C32 C27 C33 C28 3.5(6) . . . 3_677 ?
C31 C27 C33 C28 -172.4(17) 3_677 . . 3_677 ?
C33 C27 C33 C28 -31(9) 3_677 . . 3_677 ?
C29 C27 C33 C28 -0.5(3) 3_677 . . 3_677 ?
C32 C27 C33 C27 -142(11) 3_677 . . 3_677 ?
C28 C27 C33 C27 31(9) 3_677 . . 3_677 ?
C28 C27 C33 C27 -146(10) . . . 3_677 ?
C32 C27 C33 C27 34(9) . . . 3_677 ?
C31 C27 C33 C27 -142(10) 3_677 . . 3_677 ?
C33 C27 C33 C27 0.0(2) 3_677 . . 3_677 ?
C29 C27 C33 C27 30(9) 3_677 . . 3_677 ?
C31 C33 C34 C30 -126(19) 3_677 . . 3_677 ?
C29 C33 C34 C30 47(18) 3_677 . . 3_677 ?
C27 C33 C34 C30 -5(31) . . . 3_677 ?
C32 C33 C34 C30 -121(19) 3_677 . . 3_677 ?
C28 C33 C34 C30 44(18) 3_677 . . 3_677 ?
C27 C33 C34 C30 5(21) 3_677 . . 3_677 ?
C30 C33 C34 C31 126(19) 3_677 . . 3_677 ?
C29 C33 C34 C31 172.6(16) 3_677 . . 3_677 ?
C27 C33 C34 C31 121(17) . . . 3_677 ?
C32 C33 C34 C31 4.5(11) 3_677 . . 3_677 ?
C28 C33 C34 C31 169.5(19) 3_677 . . 3_677 ?
C27 C33 C34 C31 131(9) 3_677 . . 3_677 ?
C30 C33 C34 C29 -47(18) 3_677 . . 3_677 ?
C31 C33 C34 C29 -172.6(16) 3_677 . . 3_677 ?
C27 C33 C34 C29 -51(17) . . . 3_677 ?
C32 C33 C34 C29 -168(2) 3_677 . . 3_677 ?
C28 C33 C34 C29 -3.1(8) 3_677 . . 3_677 ?
C27 C33 C34 C29 -42(8) 3_677 . . 3_677 ?
C35 C35 C36 C40 -178(13) 3_577 . . 3_577 ?
C36 C35 C36 C40 -178(14) 3_577 . . 3_577 ?
C41 C35 C36 C40 2(4) . . . 3_577 ?
C40 C35 C36 C40 -179(6) . . . 3_577 ?
C39 C35 C36 C40 0(3) 3_577 . . 3_577 ?
C41 C35 C36 C40 -178(7) 3_577 . . 3_577 ?
C37 C35 C36 C40 0(4) 3_577 . . 3_577 ?
C40 C35 C36 C35 178(13) 3_577 . . 3_577 ?
C36 C35 C36 C35 0.0(18) 3_577 . . 3_577 ?
C41 C35 C36 C35 180(9) . . . 3_577 ?
C40 C35 C36 C35 -1(6) . . . 3_577 ?
C39 C35 C36 C35 179(10) 3_577 . . 3_577 ?
C41 C35 C36 C35 0(6) 3_577 . . 3_577 ?
C37 C35 C36 C35 178(17) 3_577 . . 3_577 ?
C35 C35 C36 C37 1(6) 3_577 . . . ?
C40 C35 C36 C37 179(6) 3_577 . . . ?
C36 C35 C36 C37 1(8) 3_577 . . . ?
C41 C35 C36 C37 -179(3) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C39 C35 C36 C37 180(3) 3_577 . . . ?
C41 C35 C36 C37 0.8(6) 3_577 . . . ?
C37 C35 C36 C37 179(10) 3_577 . . . ?
C35 C35 C36 C41 0(6) 3_577 . . 3_577 ?
C40 C35 C36 C41 178(7) 3_577 . . 3_577 ?
C36 C35 C36 C41 0(8) 3_577 . . 3_577 ?
C41 C35 C36 C41 180(3) . . . 3_577 ?
C40 C35 C36 C41 -0.8(6) . . . 3_577 ?
C39 C35 C36 C41 179(4) 3_577 . . 3_577 ?
C37 C35 C36 C41 178(11) 3_577 . . 3_577 ?
C40 C36 C37 C41 6(59) 3_577 . . 3_577 ?
C35 C36 C37 C41 -1(3) 3_577 . . 3_577 ?
C35 C36 C37 C41 -1.1(8) . . . 3_577 ?
C40 C36 C37 C38 7(59) 3_577 . . . ?
C35 C36 C37 C38 0(3) 3_577 . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C41 C36 C37 C38 1.1(8) 3_577 . . . ?
C40 C36 C37 C42 9(60) 3_577 . . 3_577 ?
C35 C36 C37 C42 2(3) 3_577 . . 3_577 ?
C35 C36 C37 C42 2.1(12) . . . 3_577 ?
C41 C36 C37 C42 3.2(14) 3_577 . . 3_577 ?
C40 C36 C37 C35 7(56) 3_577 . . 3_577 ?
C35 C36 C37 C35 0(3) . . . 3_577 ?
C41 C36 C37 C35 1(3) 3_577 . . 3_577 ?
C41 C37 C38 C42 172(6) 3_577 . . 3_577 ?
C36 C37 C38 C42 170(6) . . . 3_577 ?
C35 C37 C38 C42 170(5) 3_577 . . 3_577 ?
C36 C37 C38 C41 -1.8(13) . . . 3_577 ?
C42 C37 C38 C41 -172(6) 3_577 . . 3_577 ?
C35 C37 C38 C41 -1.6(18) 3_577 . . 3_577 ?
C41 C37 C38 C39 1.8(13) 3_577 . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C42 C37 C38 C39 -170(6) 3_577 . . . ?
C35 C37 C38 C39 0.3(19) 3_577 . . . ?
C42 C38 C39 C41 -174(5) 3_577 . . 3_577 ?
C37 C38 C39 C41 -2.0(14) . . . 3_577 ?
C42 C38 C39 C40 -172(5) 3_577 . . . ?
C41 C38 C39 C40 2.0(14) 3_577 . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C41 C38 C39 C42 174(5) 3_577 . . 3_577 ?
C37 C38 C39 C42 172(5) . . . 3_577 ?
C42 C38 C39 C35 -172(4) 3_577 . . 3_577 ?
C41 C38 C39 C35 1.7(19) 3_577 . . 3_577 ?
C37 C38 C39 C35 -0.3(19) . . . 3_577 ?
C41 C39 C40 C36 -172(64) 3_577 . . 3_577 ?
C38 C39 C40 C36 -173(64) . . . 3_577 ?
C42 C39 C40 C36 -175(63) 3_577 . . 3_577 ?
C35 C39 C40 C36 -173(67) 3_577 . . 3_577 ?
C41 C39 C40 C35 1(3) 3_577 . . 3_577 ?
C38 C39 C40 C35 0(3) . . . 3_577 ?
C42 C39 C40 C35 -3(4) 3_577 . . 3_577 ?
C41 C39 C40 C35 1.2(9) 3_577 . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C42 C39 C40 C35 -2.4(14) 3_577 . . . ?
C35 C39 C40 C35 0(3) 3_577 . . . ?
C38 C39 C40 C41 -1.2(9) . . . 3_577 ?
C42 C39 C40 C41 -3.6(16) 3_577 . . 3_577 ?
C35 C39 C40 C41 -1(3) 3_577 . . 3_577 ?
C35 C35 C40 C36 178(13) 3_577 . . 3_577 ?
C40 C35 C40 C36 178(15) 3_577 . . 3_577 ?
C41 C35 C40 C36 -1(4) . . . 3_577 ?
C36 C35 C40 C36 179(6) . . . 3_577 ?
C39 C35 C40 C36 0(3) 3_577 . . 3_577 ?
C41 C35 C40 C36 178(6) 3_577 . . 3_577 ?
C37 C35 C40 C36 0(3) 3_577 . . 3_577 ?
C40 C35 C40 C35 0.0(16) 3_577 . . 3_577 ?
C36 C35 C40 C35 -178(13) 3_577 . . 3_577 ?
C41 C35 C40 C35 -180(10) . . . 3_577 ?
C36 C35 C40 C35 1(7) . . . 3_577 ?
C39 C35 C40 C35 -178(16) 3_577 . . 3_577 ?
C41 C35 C40 C35 0(7) 3_577 . . 3_577 ?
C37 C35 C40 C35 -179(11) 3_577 . . 3_577 ?
C35 C35 C40 C39 -1(7) 3_577 . . . ?
C40 C35 C40 C39 -1(8) 3_577 . . . ?
C36 C35 C40 C39 -179(6) 3_577 . . . ?
C41 C35 C40 C39 179(3) . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C39 C35 C40 C39 -179(9) 3_577 . . . ?
C41 C35 C40 C39 -0.8(6) 3_577 . . . ?
C37 C35 C40 C39 -180(4) 3_577 . . . ?
C35 C35 C40 C41 0(7) 3_577 . . 3_577 ?
C40 C35 C40 C41 0(8) 3_577 . . 3_577 ?
C36 C35 C40 C41 -178(6) 3_577 . . 3_577 ?
C41 C35 C40 C41 -180(3) . . . 3_577 ?
C36 C35 C40 C41 0.8(6) . . . 3_577 ?
C39 C35 C40 C41 -178(9) 3_577 . . 3_577 ?
C37 C35 C40 C41 -179(4) 3_577 . . 3_577 ?
C35 C35 C41 C38 26(45) 3_577 . . 3_577 ?
C40 C35 C41 C38 -153(38) 3_577 . . 3_577 ?
C36 C35 C41 C38 26(33) 3_577 . . 3_577 ?
C36 C35 C41 C38 -154(37) . . . 3_577 ?
C40 C35 C41 C38 27(34) . . . 3_577 ?
C39 C35 C41 C38 -152(38) 3_577 . . 3_577 ?
C41 C35 C41 C38 26(45) 3_577 . . 3_577 ?
C37 C35 C41 C38 26(33) 3_577 . . 3_577 ?
C35 C35 C41 C39 178(100) 3_577 . . 3_577 ?
C40 C35 C41 C39 -0.8(10) 3_577 . . 3_577 ?
C36 C35 C41 C39 178(6) 3_577 . . 3_577 ?
C36 C35 C41 C39 -1.7(15) . . . 3_577 ?
C40 C35 C41 C39 179(4) . . . 3_577 ?
C41 C35 C41 C39 178(100) 3_577 . . 3_577 ?
C37 C35 C41 C39 178(5) 3_577 . . 3_577 ?
C35 C35 C41 C42 92(71) 3_577 . . . ?
C40 C35 C41 C42 -87(8) 3_577 . . . ?
C36 C35 C41 C42 92(7) 3_577 . . . ?
C36 C35 C41 C42 -87(7) . . . . ?
C40 C35 C41 C42 93(7) . . . . ?
C39 C35 C41 C42 -86(8) 3_577 . . . ?
C41 C35 C41 C42 92(71) 3_577 . . . ?
C37 C35 C41 C42 92(7) 3_577 . . . ?
C35 C35 C41 C37 0(69) 3_577 . . 3_577 ?
C40 C35 C41 C37 -178(6) 3_577 . . 3_577 ?
C36 C35 C41 C37 0.7(9) 3_577 . . 3_577 ?
C36 C35 C41 C37 -179(4) . . . 3_577 ?
C40 C35 C41 C37 1.5(16) . . . 3_577 ?
C39 C35 C41 C37 -178(5) 3_577 . . 3_577 ?
C41 C35 C41 C37 0(69) 3_577 . . 3_577 ?
C35 C35 C41 C40 178(100) 3_577 . . 3_577 ?
C36 C35 C41 C40 179(7) 3_577 . . 3_577 ?
C36 C35 C41 C40 -1(2) . . . 3_577 ?
C40 C35 C41 C40 180(5) . . . 3_577 ?
C39 C35 C41 C40 0.8(11) 3_577 . . 3_577 ?
C41 C35 C41 C40 178(100) 3_577 . . 3_577 ?
C37 C35 C41 C40 178(6) 3_577 . . 3_577 ?
C35 C35 C41 C36 -1(69) 3_577 . . 3_577 ?
C40 C35 C41 C36 -179(7) 3_577 . . 3_577 ?
C36 C35 C41 C36 -180(5) . . . 3_577 ?
C40 C35 C41 C36 1(2) . . . 3_577 ?
C39 C35 C41 C36 -178(6) 3_577 . . 3_577 ?
C41 C35 C41 C36 -1(69) 3_577 . . 3_577 ?
C37 C35 C41 C36 -0.7(9) 3_577 . . 3_577 ?
C40 C35 C41 C35 -178(100) 3_577 . . 3_577 ?
C36 C35 C41 C35 1(69) 3_577 . . 3_577 ?
C36 C35 C41 C35 -179(100) . . . 3_577 ?
C40 C35 C41 C35 2(71) . . . 3_577 ?
C39 C35 C41 C35 -178(100) 3_577 . . 3_577 ?
C41 C35 C41 C35 0.00(9) 3_577 . . 3_577 ?
C37 C35 C41 C35 0(70) 3_577 . . 3_577 ?
C39 C41 C42 C38 160(52) 3_577 . . 3_577 ?
C37 C41 C42 C38 -21(47) 3_577 . . 3_577 ?
C35 C41 C42 C38 -113(48) . . . 3_577 ?
C40 C41 C42 C38 165(51) 3_577 . . 3_577 ?
C36 C41 C42 C38 -25(48) 3_577 . . 3_577 ?
C35 C41 C42 C38 -87(46) 3_577 . . 3_577 ?
C38 C41 C42 C39 -160(52) 3_577 . . 3_577 ?
C37 C41 C42 C39 178(5) 3_577 . . 3_577 ?
C35 C41 C42 C39 86(8) . . . 3_577 ?
C40 C41 C42 C39 4.2(18) 3_577 . . 3_577 ?
C36 C41 C42 C39 175(5) 3_577 . . 3_577 ?
C35 C41 C42 C39 113(13) 3_577 . . 3_577 ?
C38 C41 C42 C37 21(47) 3_577 . . 3_577 ?
C39 C41 C42 C37 -178(5) 3_577 . . 3_577 ?
C35 C41 C42 C37 -92(7) . . . 3_577 ?
C40 C41 C42 C37 -174(5) 3_577 . . 3_577 ?
C36 C41 C42 C37 -3.8(16) 3_577 . . 3_577 ?
C35 C41 C42 C37 -66(11) 3_577 . . 3_577 ?
