#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/46/1514668.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_1514668
loop_
_publ_author_name
'Maekawa, Takehisa'
'Segawa, Yasutomo'
'Itami, Kenichiro'
_publ_section_title
;
 C--H activation route to dibenzo[a,e]pentalenes: annulation of
 arylacetylenes promoted by PdCl2--AgOTf--o-chloranil
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2369
_journal_paper_doi               10.1039/c3sc50585e
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C32 H25 O4'
_chemical_formula_weight         473.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.771(10)
_cell_angle_beta                 98.2863(12)
_cell_angle_gamma                105.005(10)
_cell_formula_units_Z            6
_cell_length_a                   14.463(8)
_cell_length_b                   15.645(9)
_cell_length_c                   17.602(10)
_cell_measurement_reflns_used    6351
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.3884
_cell_measurement_theta_min      3.0060
_cell_volume                     3554(3)
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1380
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23908
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1494
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         12266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1944
_refine_ls_R_factor_gt           0.1158
_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)+(0.1495P)²+5.2567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2795
_refine_ls_wR_factor_ref         0.3452
_reflns_number_gt                6066
_reflns_number_total             12266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc50585e.txt
_cod_data_source_block           2d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514668
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.0986(4) 0.0672(4) 0.6934(4) 0.0266(13) Uani 1 1 d .
C2 C 0.0947(4) 0.0929(4) 0.6190(4) 0.0283(13) Uani 1 1 d .
C3 C 0.1458(4) 0.0442(4) 0.5669(3) 0.0233(12) Uani 1 1 d .
C4 C 0.1839(4) -0.0109(4) 0.6089(3) 0.0281(13) Uani 1 1 d .
C5 C 0.2394(4) -0.0714(4) 0.6023(4) 0.0266(13) Uani 1 1 d .
C6 C 0.2458(4) -0.0953(4) 0.6770(3) 0.0266(13) Uani 1 1 d .
C7 C 0.1925(4) -0.0492(4) 0.7288(4) 0.0285(13) Uani 1 1 d .
C8 C 0.1540(4) 0.0065(4) 0.6869(3) 0.0269(13) Uani 1 1 d .
C9 C 0.0529(4) 0.1545(4) 0.5963(3) 0.0263(13) Uani 1 1 d .
H1 H 0.0186 0.1874 0.6307 0.032 Uiso 1 1 calc R
C10 C 0.0616(4) 0.1679(4) 0.5221(3) 0.0274(13) Uani 1 1 d .
H2 H 0.0334 0.2101 0.5061 0.033 Uiso 1 1 calc R
C11 C 0.1117(4) 0.1194(4) 0.4717(3) 0.0265(13) Uani 1 1 d .
C12 C 0.1552(4) 0.0574(4) 0.4945(4) 0.0288(13) Uani 1 1 d .
H3 H 0.1904 0.0254 0.4606 0.035 Uiso 1 1 calc R
O1 O 0.1233(3) 0.1281(3) 0.3981(2) 0.0355(10) Uani 1 1 d .
C13 C 0.0749(5) 0.1845(5) 0.3686(4) 0.0385(16) Uani 1 1 d .
H4 H 0.0043 0.1616 0.3661 0.058 Uiso 1 1 calc R
H5 H 0.0839 0.1798 0.3135 0.058 Uiso 1 1 calc R
H6 H 0.1031 0.2507 0.4059 0.058 Uiso 1 1 calc R
C14 C 0.2912(4) -0.1541(4) 0.7012(4) 0.0283(13) Uani 1 1 d .
H7 H 0.3272 -0.1851 0.6675 0.034 Uiso 1 1 calc R
C15 C 0.2836(4) -0.1672(4) 0.7756(3) 0.0258(13) Uani 1 1 d .
H8 H 0.3140 -0.2077 0.7924 0.031 Uiso 1 1 calc R
C16 C 0.2312(4) -0.1209(4) 0.8249(3) 0.0273(13) Uani 1 1 d .
C17 C 0.1851(4) -0.0613(4) 0.8017(3) 0.0262(13) Uani 1 1 d .
H9 H 0.1495 -0.0301 0.8357 0.031 Uiso 1 1 calc R
O2 O 0.2191(3) -0.1296(3) 0.8987(2) 0.0340(10) Uani 1 1 d .
C18 C 0.2662(4) -0.1875(4) 0.9269(4) 0.0350(15) Uani 1 1 d .
H10 H 0.2384 -0.2531 0.8881 0.052 Uiso 1 1 calc R
H11 H 0.2554 -0.1850 0.9811 0.052 Uiso 1 1 calc R
H12 H 0.3371 -0.1643 0.9309 0.052 Uiso 1 1 calc R
C19 C 0.0497(4) 0.0979(4) 0.7595(4) 0.0281(13) Uani 1 1 d .
C20 C -0.0478(4) 0.0938(4) 0.7392(4) 0.0284(13) Uani 1 1 d .
H13 H -0.0807 0.0759 0.6832 0.034 Uiso 1 1 calc R
C21 C -0.0981(4) 0.1160(4) 0.8014(4) 0.0329(14) Uani 1 1 d .
C22 C -0.0498(5) 0.1435(4) 0.8834(4) 0.0405(17) Uani 1 1 d .
H14 H -0.0836 0.1578 0.9256 0.049 Uiso 1 1 calc R
C23 C 0.0484(5) 0.1495(4) 0.9024(4) 0.0391(16) Uani 1 1 d .
H15 H 0.0819 0.1694 0.9585 0.047 Uiso 1 1 calc R
C24 C 0.0993(5) 0.1279(4) 0.8429(4) 0.0324(14) Uani 1 1 d .
H16 H 0.1668 0.1329 0.8577 0.039 Uiso 1 1 calc R
O3 O -0.1959(3) 0.1070(3) 0.7732(3) 0.0464(12) Uani 1 1 d .
C25 C -0.2517(5) 0.1256(5) 0.8320(5) 0.057(2) Uani 1 1 d .
H17 H -0.2616 0.0762 0.8562 0.086 Uiso 1 1 calc R
H18 H -0.3158 0.1260 0.8054 0.086 Uiso 1 1 calc R
H19 H -0.2163 0.1875 0.8753 0.086 Uiso 1 1 calc R
C26 C 0.2847(5) -0.1054(4) 0.5341(4) 0.0316(14) Uani 1 1 d .
C27 C 0.3831(4) -0.1023(4) 0.5498(4) 0.0329(14) Uani 1 1 d .
H20 H 0.4220 -0.0777 0.6046 0.040 Uiso 1 1 calc R
C28 C 0.4232(5) -0.1353(4) 0.4844(4) 0.0355(15) Uani 1 1 d .
C29 C 0.3662(5) -0.1740(5) 0.4037(4) 0.0433(17) Uani 1 1 d .
H21 H 0.3937 -0.1989 0.3594 0.052 Uiso 1 1 calc R
C30 C 0.2687(5) -0.1758(4) 0.3890(4) 0.0398(16) Uani 1 1 d .
H22 H 0.2301 -0.1997 0.3340 0.048 Uiso 1 1 calc R
C31 C 0.2274(5) -0.1429(4) 0.4536(4) 0.0369(15) Uani 1 1 d .
H23 H 0.1601 -0.1459 0.4431 0.044 Uiso 1 1 calc R
O4 O 0.5186(4) -0.1368(4) 0.4929(3) 0.0548(14) Uani 1 1 d .
C32 C 0.5813(5) -0.0930(6) 0.5730(5) 0.057(2) Uani 1 1 d .
H24 H 0.5885 -0.0254 0.5935 0.085 Uiso 1 1 calc R
H25 H 0.6462 -0.1007 0.5714 0.085 Uiso 1 1 calc R
H26 H 0.5527 -0.1226 0.6096 0.085 Uiso 1 1 calc R
C33 C 0.4233(4) 0.0666(4) 1.0340(4) 0.0324(14) Uani 1 1 d .
C34 C 0.4229(4) 0.0861(4) 0.9580(4) 0.0287(13) Uani 1 1 d .
C35 C 0.4799(4) 0.0381(4) 0.9120(4) 0.0318(14) Uani 1 1 d .
C36 C 0.5181(4) -0.0102(4) 0.9626(4) 0.0331(14) Uani 1 1 d .
C37 C 0.3793(4) 0.1426(4) 0.9271(4) 0.0352(15) Uani 1 1 d .
H27 H 0.3423 0.1760 0.9576 0.042 Uiso 1 1 calc R
C38 C 0.3902(4) 0.1500(4) 0.8513(4) 0.0293(13) Uani 1 1 d .
H28 H 0.3611 0.1888 0.8306 0.035 Uiso 1 1 calc R
C39 C 0.4435(4) 0.1005(4) 0.8065(4) 0.0317(14) Uani 1 1 d .
C40 C 0.4897(4) 0.0454(4) 0.8381(4) 0.0326(14) Uani 1 1 d .
H29 H 0.5278 0.0133 0.8079 0.039 Uiso 1 1 calc R
O5 O 0.4569(3) 0.1008(3) 0.7319(3) 0.0377(10) Uani 1 1 d .
C41 C 0.4171(5) 0.1605(5) 0.6992(4) 0.0428(17) Uani 1 1 d .
H30 H 0.3461 0.1434 0.6956 0.064 Uiso 1 1 calc R
H31 H 0.4286 0.1522 0.6443 0.064 Uiso 1 1 calc R
H32 H 0.4495 0.2268 0.7354 0.064 Uiso 1 1 calc R
C42 C 0.3630(4) 0.0945(4) 1.0915(4) 0.0329(14) Uani 1 1 d .
C43 C 0.2630(4) 0.0784(4) 1.0605(4) 0.0294(13) Uani 1 1 d .
H33 H 0.2368 0.0540 1.0026 0.035 Uiso 1 1 calc R
C44 C 0.2017(5) 0.0972(4) 1.1115(4) 0.0357(15) Uani 1 1 d .
C45 C 0.2377(5) 0.1316(4) 1.1962(4) 0.0355(15) Uani 1 1 d .
H34 H 0.1949 0.1418 1.2318 0.043 Uiso 1 1 calc R
C46 C 0.3376(5) 0.1509(4) 1.2277(4) 0.0428(17) Uani 1 1 d .
H35 H 0.3634 0.1780 1.2856 0.051 Uiso 1 1 calc R
C47 C 0.4014(4) 0.1319(4) 1.1772(4) 0.0329(14) Uani 1 1 d .
H36 H 0.4691 0.1438 1.2002 0.039 Uiso 1 1 calc R
O6 O 0.1053(3) 0.0768(3) 1.0733(3) 0.0395(11) Uani 1 1 d .
C48 C 0.0381(5) 0.0941(5) 1.1227(4) 0.0452(17) Uani 1 1 d .
H37 H 0.0415 0.0622 1.1625 0.068 Uiso 1 1 calc R
H38 H -0.0290 0.0697 1.0876 0.068 Uiso 1 1 calc R
H39 H 0.0553 0.1625 1.1521 0.068 Uiso 1 1 calc R
C49 C 0.6200(4) 0.5679(4) 1.0027(4) 0.0328(14) Uani 1 1 d .
C50 C 0.5239(4) 0.5087(4) 0.9683(4) 0.0309(14) Uani 1 1 d .
C51 C 0.6356(4) 0.5931(4) 1.0914(4) 0.0337(15) Uani 1 1 d .
C52 C 0.7165(4) 0.6532(4) 1.1558(4) 0.0308(14) Uani 1 1 d .
H40 H 0.7756 0.6840 1.1442 0.037 Uiso 1 1 calc R
C53 C 0.2881(4) 0.3315(4) 0.7637(4) 0.0347(15) Uani 1 1 d .
H41 H 0.2318 0.2909 0.7206 0.042 Uiso 1 1 calc R
C54 C 0.3728(5) 0.3740(4) 0.7448(4) 0.0354(15) Uani 1 1 d .
C55 C 0.4582(5) 0.4350(4) 0.8092(4) 0.0392(16) Uani 1 1 d .
H42 H 0.5176 0.4641 0.7970 0.047 Uiso 1 1 calc R
C56 C 0.4521(4) 0.4504(4) 0.8890(4) 0.0330(14) Uani 1 1 d .
O7 O 0.3874(3) 0.3632(3) 0.6685(3) 0.0430(11) Uani 1 1 d .
C57 C 0.3037(5) 0.3044(5) 0.6018(4) 0.056(2) Uani 1 1 d .
H43 H 0.2821 0.2408 0.6043 0.084 Uiso 1 1 calc R
H44 H 0.3218 0.3005 0.5496 0.084 Uiso 1 1 calc R
H45 H 0.2500 0.3316 0.6059 0.084 Uiso 1 1 calc R
C58 C 0.6926(4) 0.6001(4) 0.9581(4) 0.0333(15) Uani 1 1 d .
C59 C 0.7887(4) 0.5998(4) 0.9803(4) 0.0313(14) Uani 1 1 d .
H46 H 0.8078 0.5810 1.0250 0.038 Uiso 1 1 calc R
C60 C 0.8573(4) 0.6271(4) 0.9366(4) 0.0322(14) Uani 1 1 d .
C61 C 0.8307(5) 0.6548(4) 0.8720(4) 0.0410(16) Uani 1 1 d .
H47 H 0.8770 0.6725 0.8419 0.049 Uiso 1 1 calc R
C62 C 0.7342(5) 0.6564(4) 0.8512(4) 0.0447(17) Uani 1 1 d .
H48 H 0.7149 0.6758 0.8070 0.054 Uiso 1 1 calc R
C63 C 0.6674(5) 0.6298(4) 0.8946(4) 0.0377(16) Uani 1 1 d .
H49 H 0.6024 0.6321 0.8803 0.045 Uiso 1 1 calc R
O8 O 0.9492(3) 0.6243(3) 0.9649(3) 0.0435(11) Uani 1 1 d .
C64 C 1.0223(5) 0.6483(6) 0.9224(4) 0.055(2) Uani 1 1 d .
H50 H 1.0025 0.6022 0.8660 0.083 Uiso 1 1 calc R
H51 H 1.0853 0.6473 0.9507 0.083 Uiso 1 1 calc R
H52 H 1.0296 0.7118 0.9211 0.083 Uiso 1 1 calc R
C65 C 0.0508(4) 0.4372(4) 0.6900(4) 0.0303(14) Uani 1 1 d .
C66 C 0.0304(4) 0.4146(4) 0.6005(3) 0.0248(13) Uani 1 1 d .
C67 C 0.1172(4) 0.4557(4) 0.5789(4) 0.0298(14) Uani 1 1 d .
C68 C 0.1933(4) 0.5061(4) 0.6565(3) 0.0284(13) Uani 1 1 d .
C69 C 0.2909(4) 0.5629(4) 0.6883(4) 0.0283(13) Uani 1 1 d .
C70 C 0.3099(4) 0.5869(4) 0.7781(4) 0.0291(13) Uani 1 1 d .
C71 C 0.2230(4) 0.5428(4) 0.7991(4) 0.0271(13) Uani 1 1 d .
C72 C 0.1485(4) 0.4897(4) 0.7219(4) 0.0276(13) Uani 1 1 d .
C73 C -0.0544(4) 0.3606(4) 0.5390(3) 0.0302(14) Uani 1 1 d .
H53 H -0.1130 0.3322 0.5526 0.036 Uiso 1 1 calc R
C74 C -0.0539(4) 0.3476(4) 0.4572(4) 0.0270(13) Uani 1 1 d .
H54 H -0.1117 0.3091 0.4149 0.032 Uiso 1 1 calc R
C75 C 0.0300(5) 0.3906(4) 0.4378(4) 0.0325(14) Uani 1 1 d .
C76 C 0.1186(4) 0.4460(4) 0.4992(3) 0.0260(13) Uani 1 1 d .
H55 H 0.1767 0.4752 0.4855 0.031 Uiso 1 1 calc R
O9 O 0.0395(3) 0.3836(3) 0.3586(3) 0.0350(10) Uani 1 1 d .
C77 C -0.0453(4) 0.3270(5) 0.2937(4) 0.0380(15) Uani 1 1 d .
H56 H -0.0661 0.2625 0.2944 0.057 Uiso 1 1 calc R
H57 H -0.0297 0.3252 0.2410 0.057 Uiso 1 1 calc R
H58 H -0.0988 0.3542 0.3009 0.057 Uiso 1 1 calc R
C78 C 0.2218(4) 0.5566(4) 0.8801(4) 0.0279(13) Uani 1 1 d .
H59 H 0.1644 0.5261 0.8940 0.034 Uiso 1 1 calc R
C79 C 0.3070(4) 0.6168(4) 0.9415(3) 0.0255(13) Uani 1 1 d .
C80 C 0.3921(4) 0.6596(4) 0.9214(4) 0.0315(14) Uani 1 1 d .
H60 H 0.4498 0.6981 0.9638 0.038 Uiso 1 1 calc R
C81 C 0.3934(4) 0.6465(4) 0.8399(4) 0.0302(14) Uani 1 1 d .
H61 H 0.4508 0.6780 0.8265 0.036 Uiso 1 1 calc R
O10 O 0.2983(3) 0.6265(3) 1.0200(3) 0.0366(10) Uani 1 1 d .
C82 C 0.3833(5) 0.6874(5) 1.0851(4) 0.0430(17) Uani 1 1 d .
C83 C -0.0213(4) 0.4103(4) 0.7374(4) 0.0305(14) Uani 1 1 d .
C84 C -0.1144(4) 0.4226(4) 0.7213(4) 0.0331(14) Uani 1 1 d .
H62 H -0.1328 0.4437 0.6779 0.040 Uiso 1 1 calc R
C85 C -0.1783(4) 0.4035(4) 0.7694(4) 0.0368(15) Uani 1 1 d .
C86 C -0.1504(5) 0.3754(4) 0.8349(4) 0.0412(16) Uani 1 1 d .
H63 H -0.1935 0.3657 0.8696 0.049 Uiso 1 1 calc R
C87 C -0.0615(5) 0.3619(5) 0.8487(4) 0.0423(16) Uani 1 1 d .
H64 H -0.0432 0.3409 0.8921 0.051 Uiso 1 1 calc R
C88 C 0.0032(5) 0.3786(4) 0.7994(4) 0.0357(15) Uani 1 1 d .
H65 H 0.0649 0.3679 0.8090 0.043 Uiso 1 1 calc R
O11 O -0.2718(3) 0.4112(3) 0.7588(3) 0.0498(13) Uani 1 1 d .
C89 C -0.3029(6) 0.4365(6) 0.6923(4) 0.057(2) Uani 1 1 d .
H66 H -0.2615 0.5008 0.7010 0.086 Uiso 1 1 calc R
H67 H -0.3718 0.4347 0.6877 0.086 Uiso 1 1 calc R
H68 H -0.2973 0.3920 0.6416 0.086 Uiso 1 1 calc R
C90 C 0.3636(4) 0.5922(4) 0.6419(4) 0.0315(14) Uani 1 1 d .
C91 C 0.4563(4) 0.5859(4) 0.6602(4) 0.0300(14) Uani 1 1 d .
H69 H 0.4739 0.5641 0.7033 0.036 Uiso 1 1 calc R
C92 C 0.5257(4) 0.6113(4) 0.6163(4) 0.0361(15) Uani 1 1 d .
C93 C 0.5006(5) 0.6462(4) 0.5552(4) 0.0378(15) Uani 1 1 d .
H70 H 0.5468 0.6641 0.5251 0.045 Uiso 1 1 calc R
C94 C 0.4069(5) 0.6547(4) 0.5389(4) 0.0394(16) Uani 1 1 d .
H71 H 0.3897 0.6792 0.4976 0.047 Uiso 1 1 calc R
C95 C 0.3383(4) 0.6281(4) 0.5818(4) 0.0318(14) Uani 1 1 d .
H72 H 0.2747 0.6342 0.5701 0.038 Uiso 1 1 calc R
O12 O 0.6152(3) 0.6002(3) 0.6387(3) 0.0424(11) Uani 1 1 d .
C96 C 0.6873(5) 0.6244(5) 0.5946(4) 0.0513(19) Uani 1 1 d .
H73 H 0.6621 0.5841 0.5364 0.077 Uiso 1 1 calc R
H74 H 0.7481 0.6145 0.6170 0.077 Uiso 1 1 calc R
H75 H 0.7011 0.6910 0.6003 0.077 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'
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
C8 C1 C19 127.0(5) . .
C8 C1 C2 106.8(5) . .
C19 C1 C2 126.2(5) . .
C9 C2 C3 119.7(5) . .
C9 C2 C1 130.8(5) . .
C3 C2 C1 109.6(5) . .
C12 C3 C2 121.3(5) . .
C12 C3 C4 132.3(5) . .
C2 C3 C4 106.3(5) . .
C5 C4 C3 142.5(6) . .
C5 C4 C8 109.8(5) . .
C3 C4 C8 107.6(5) . .
C4 C5 C6 107.0(5) . .
C4 C5 C26 127.0(5) . .
C6 C5 C26 126.0(5) . .
C14 C6 C7 119.1(5) . .
C14 C6 C5 131.0(5) . .
C7 C6 C5 109.9(5) . .
C17 C7 C6 121.7(5) . .
C17 C7 C8 132.4(5) . .
C6 C7 C8 105.9(5) . .
C1 C8 C7 142.9(6) . .
C1 C8 C4 109.7(5) . .
C7 C8 C4 107.3(5) . .
C2 C9 C10 119.3(5) . .
C2 C9 H1 120.3 . .
C10 C9 H1 120.3 . .
C11 C10 C9 120.2(5) . .
C11 C10 H2 119.9 . .
C9 C10 H2 119.9 . .
O1 C11 C10 123.9(5) . .
O1 C11 C12 115.1(5) . .
C10 C11 C12 120.9(5) . .
C3 C12 C11 118.5(5) . .
C3 C12 H3 120.7 . .
C11 C12 H3 120.7 . .
C11 O1 C13 117.8(4) . .
O1 C13 H4 109.5 . .
O1 C13 H5 109.5 . .
H4 C13 H5 109.5 . .
O1 C13 H6 109.5 . .
H4 C13 H6 109.5 . .
H5 C13 H6 109.5 . .
C6 C14 C15 119.5(5) . .
C6 C14 H7 120.2 . .
C15 C14 H7 120.2 . .
C16 C15 C14 119.9(5) . .
C16 C15 H8 120.1 . .
C14 C15 H8 120.1 . .
O2 C16 C15 124.2(5) . .
O2 C16 C17 114.3(5) . .
C15 C16 C17 121.5(5) . .
C7 C17 C16 118.3(5) . .
C7 C17 H9 120.9 . .
C16 C17 H9 120.9 . .
C16 O2 C18 117.2(5) . .
O2 C18 H10 109.5 . .
O2 C18 H11 109.5 . .
H10 C18 H11 109.5 . .
O2 C18 H12 109.5 . .
H10 C18 H12 109.5 . .
H11 C18 H12 109.5 . .
C20 C19 C24 119.7(5) . .
C20 C19 C1 119.1(5) . .
C24 C19 C1 121.1(5) . .
C19 C20 C21 120.0(6) . .
C19 C20 H13 120.0 . .
C21 C20 H13 120.0 . .
O3 C21 C22 125.2(6) . .
O3 C21 C20 114.6(5) . .
C22 C21 C20 120.2(6) . .
C23 C22 C21 118.8(6) . .
C23 C22 H14 120.6 . .
C21 C22 H14 120.6 . .
C24 C23 C22 122.2(6) . .
C24 C23 H15 118.9 . .
C22 C23 H15 118.9 . .
C23 C24 C19 119.1(6) . .
C23 C24 H16 120.5 . .
C19 C24 H16 120.5 . .
C21 O3 C25 117.6(6) . .
O3 C25 H17 109.5 . .
O3 C25 H18 109.5 . .
H17 C25 H18 109.5 . .
O3 C25 H19 109.5 . .
H17 C25 H19 109.5 . .
H18 C25 H19 109.5 . .
C31 C26 C27 120.2(6) . .
C31 C26 C5 119.2(6) . .
C27 C26 C5 120.6(5) . .
C28 C27 C26 119.2(6) . .
C28 C27 H20 120.4 . .
C26 C27 H20 120.4 . .
O4 C28 C27 124.0(6) . .
O4 C28 C29 114.9(6) . .
C27 C28 C29 121.0(6) . .
C30 C29 C28 119.2(6) . .
C30 C29 H21 120.4 . .
C28 C29 H21 120.4 . .
C31 C30 C29 120.5(6) . .
C31 C30 H22 119.7 . .
C29 C30 H22 119.7 . .
C30 C31 C26 119.8(6) . .
C30 C31 H23 120.1 . .
C26 C31 H23 120.1 . .
C28 O4 C32 117.1(5) . .
O4 C32 H24 109.5 . .
O4 C32 H25 109.5 . .
H24 C32 H25 109.5 . .
O4 C32 H26 109.5 . .
H24 C32 H26 109.5 . .
H25 C32 H26 109.5 . .
C36 C33 C34 108.0(5) 2_657 .
C36 C33 C42 126.7(6) 2_657 .
C34 C33 C42 125.0(5) . .
C37 C34 C35 119.0(6) . .
C37 C34 C33 131.1(6) . .
C35 C34 C33 110.0(5) . .
C40 C35 C34 120.5(5) . .
C40 C35 C36 134.4(6) . .
C34 C35 C36 105.0(5) . .
C33 C36 C36 108.6(6) 2_657 2_657
C33 C36 C35 143.0(6) 2_657 .
C36 C36 C35 108.3(6) 2_657 .
C34 C37 C38 120.1(6) . .
C34 C37 H27 120.0 . .
C38 C37 H27 120.0 . .
C39 C38 C37 119.9(6) . .
C39 C38 H28 120.0 . .
C37 C38 H28 120.0 . .
O5 C39 C38 124.9(5) . .
O5 C39 C40 114.8(5) . .
C38 C39 C40 120.4(6) . .
C35 C40 C39 120.1(5) . .
C35 C40 H29 119.9 . .
C39 C40 H29 119.9 . .
C39 O5 C41 117.2(5) . .
O5 C41 H30 109.5 . .
O5 C41 H31 109.5 . .
H30 C41 H31 109.5 . .
O5 C41 H32 109.5 . .
H30 C41 H32 109.5 . .
H31 C41 H32 109.5 . .
C43 C42 C47 118.8(6) . .
C43 C42 C33 119.1(5) . .
C47 C42 C33 122.0(5) . .
C44 C43 C42 121.6(6) . .
C44 C43 H33 119.2 . .
C42 C43 H33 119.2 . .
O6 C44 C43 115.7(5) . .
O6 C44 C45 123.9(6) . .
C43 C44 C45 120.4(6) . .
C44 C45 C46 118.5(6) . .
C44 C45 H34 120.8 . .
C46 C45 H34 120.8 . .
C45 C46 C47 122.2(6) . .
C45 C46 H35 118.9 . .
C47 C46 H35 118.9 . .
C46 C47 C42 118.4(6) . .
C46 C47 H36 120.8 . .
C42 C47 H36 120.8 . .
C44 O6 C48 118.4(5) . .
O6 C48 H37 109.5 . .
O6 C48 H38 109.5 . .
H37 C48 H38 109.5 . .
O6 C48 H39 109.5 . .
H37 C48 H39 109.5 . .
H38 C48 H39 109.5 . .
C50 C49 C51 106.8(6) . .
C50 C49 C58 126.5(6) . .
C51 C49 C58 126.7(5) . .
C49 C50 C50 110.5(7) . 2_667
C49 C50 C56 142.9(6) . .
C50 C50 C56 106.4(6) 2_667 .
C52 C51 C56 118.2(6) . 2_667
C52 C51 C49 131.6(6) . .
C56 C51 C49 110.1(5) 2_667 .
C53 C52 C51 120.7(6) 2_667 .
C53 C52 H40 119.6 2_667 .
C51 C52 H40 119.6 . .
C54 C53 C52 121.1(6) . 2_667
C54 C53 H41 119.5 . .
C52 C53 H41 119.5 2_667 .
O7 C54 C53 126.7(6) . .
O7 C54 C55 113.4(6) . .
C53 C54 C55 119.9(6) . .
C56 C55 C54 118.4(6) . .
C56 C55 H42 120.8 . .
C54 C55 H42 120.8 . .
C55 C56 C51 121.7(6) . 2_667
C55 C56 C50 132.2(6) . .
C51 C56 C50 106.0(5) 2_667 .
C54 O7 C57 115.6(5) . .
O7 C57 H43 109.5 . .
O7 C57 H44 109.5 . .
H43 C57 H44 109.5 . .
O7 C57 H45 109.5 . .
H43 C57 H45 109.5 . .
H44 C57 H45 109.5 . .
C63 C58 C59 119.0(6) . .
C63 C58 C49 121.6(6) . .
C59 C58 C49 119.4(6) . .
C58 C59 C60 119.9(6) . .
C58 C59 H46 120.1 . .
C60 C59 H46 120.1 . .
O8 C60 C61 125.3(6) . .
O8 C60 C59 114.1(5) . .
C61 C60 C59 120.6(6) . .
C60 C61 C62 119.0(6) . .
C60 C61 H47 120.5 . .
C62 C61 H47 120.5 . .
C63 C62 C61 120.1(6) . .
C63 C62 H48 119.9 . .
C61 C62 H48 119.9 . .
C58 C63 C62 121.4(6) . .
C58 C63 H49 119.3 . .
C62 C63 H49 119.3 . .
C60 O8 C64 117.7(5) . .
O8 C64 H50 109.5 . .
O8 C64 H51 109.5 . .
H50 C64 H51 109.5 . .
O8 C64 H52 109.5 . .
H50 C64 H52 109.5 . .
H51 C64 H52 109.5 . .
C72 C65 C66 107.3(5) . .
C72 C65 C83 126.2(6) . .
C66 C65 C83 126.5(5) . .
C73 C66 C67 119.0(5) . .
C73 C66 C65 131.3(5) . .
C67 C66 C65 109.6(5) . .
C76 C67 C66 121.7(5) . .
C76 C67 C68 132.4(6) . .
C66 C67 C68 105.8(5) . .
C69 C68 C72 110.6(5) . .
C69 C68 C67 142.1(6) . .
C72 C68 C67 107.3(5) . .
C68 C69 C70 106.1(5) . .
C68 C69 C90 127.5(5) . .
C70 C69 C90 126.4(5) . .
C81 C70 C71 119.8(5) . .
C81 C70 C69 130.2(5) . .
C71 C70 C69 109.8(5) . .
C78 C71 C70 120.6(5) . .
C78 C71 C72 133.1(5) . .
C70 C71 C72 106.2(5) . .
C65 C72 C68 109.8(5) . .
C65 C72 C71 142.7(6) . .
C68 C72 C71 107.2(5) . .
C66 C73 C74 120.2(5) . .
C66 C73 H53 119.9 . .
C74 C73 H53 119.9 . .
C75 C74 C73 119.9(5) . .
C75 C74 H54 120.1 . .
C73 C74 H54 120.1 . .
C74 C75 O9 125.3(5) . .
C74 C75 C76 121.5(5) . .
O9 C75 C76 113.1(5) . .
C67 C76 C75 117.6(5) . .
C67 C76 H55 121.2 . .
C75 C76 H55 121.2 . .
C75 O9 C77 116.4(5) . .
O9 C77 H56 109.5 . .
O9 C77 H57 109.5 . .
H56 C77 H57 109.5 . .
O9 C77 H58 109.5 . .
H56 C77 H58 109.5 . .
H57 C77 H58 109.5 . .
C71 C78 C79 118.6(5) . .
C71 C78 H59 120.7 . .
C79 C78 H59 120.7 . .
O10 C79 C80 124.7(5) . .
O10 C79 C78 114.2(5) . .
C80 C79 C78 121.0(5) . .
C79 C80 C81 120.6(5) . .
C79 C80 H60 119.7 . .
C81 C80 H60 119.7 . .
C70 C81 C80 119.3(6) . .
C70 C81 H61 120.4 . .
C80 C81 H61 120.4 . .
C79 O10 C82 116.5(5) . .
C88 C83 C84 119.6(6) . .
C88 C83 C65 120.9(5) . .
C84 C83 C65 119.4(5) . .
C85 C84 C83 118.9(6) . .
C85 C84 H62 120.5 . .
C83 C84 H62 120.5 . .
O11 C85 C84 124.4(6) . .
O11 C85 C86 114.9(6) . .
C84 C85 C86 120.7(6) . .
C87 C86 C85 119.8(6) . .
C87 C86 H63 120.1 . .
C85 C86 H63 120.1 . .
C86 C87 C88 120.3(6) . .
C86 C87 H64 119.8 . .
C88 C87 H64 119.8 . .
C83 C88 C87 120.6(6) . .
C83 C88 H65 119.7 . .
C87 C88 H65 119.7 . .
C85 O11 C89 116.3(6) . .
O11 C89 H66 109.5 . .
O11 C89 H67 109.5 . .
H66 C89 H67 109.5 . .
O11 C89 H68 109.5 . .
H66 C89 H68 109.5 . .
H67 C89 H68 109.5 . .
C91 C90 C95 120.2(6) . .
C91 C90 C69 119.8(5) . .
C95 C90 C69 120.0(5) . .
C90 C91 C92 120.9(6) . .
C90 C91 H69 119.5 . .
C92 C91 H69 119.5 . .
O12 C92 C93 124.8(6) . .
O12 C92 C91 115.9(5) . .
C93 C92 C91 119.3(6) . .
C92 C93 C94 119.1(6) . .
C92 C93 H70 120.4 . .
C94 C93 H70 120.4 . .
C95 C94 C93 121.1(6) . .
C95 C94 H71 119.5 . .
C93 C94 H71 119.5 . .
C94 C95 C90 119.3(6) . .
C94 C95 H72 120.3 . .
C90 C95 H72 120.3 . .
C92 O12 C96 117.4(5) . .
O12 C96 H73 109.5 . .
O12 C96 H74 109.5 . .
H73 C96 H74 109.5 . .
O12 C96 H75 109.5 . .
H73 C96 H75 109.5 . .
H74 C96 H75 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C8 1.383(7) .
C1 C19 1.469(8) .
C1 C2 1.480(8) .
C2 C9 1.387(7) .
C2 C3 1.425(8) .
C3 C12 1.371(8) .
C3 C4 1.454(7) .
C4 C5 1.380(7) .
C4 C8 1.465(8) .
C5 C6 1.469(8) .
C5 C26 1.474(8) .
C6 C14 1.389(7) .
C6 C7 1.427(8) .
C7 C17 1.368(8) .
C7 C8 1.462(7) .
C9 C10 1.403(8) .
C9 H1 0.9500 .
C10 C11 1.395(8) .
C10 H2 0.9500 .
C11 O1 1.372(7) .
C11 C12 1.407(7) .
C12 H3 0.9500 .
O1 C13 1.425(6) .
C13 H4 0.9800 .
C13 H5 0.9800 .
C13 H6 0.9800 .
C14 C15 1.402(8) .
C14 H7 0.9500 .
C15 C16 1.394(8) .
C15 H8 0.9500 .
C16 O2 1.378(7) .
C16 C17 1.398(7) .
C17 H9 0.9500 .
O2 C18 1.424(6) .
C18 H10 0.9800 .
C18 H11 0.9800 .
C18 H12 0.9800 .
C19 C20 1.384(8) .
C19 C24 1.411(8) .
C20 C21 1.406(8) .
C20 H13 0.9500 .
C21 O3 1.385(7) .
C21 C22 1.391(9) .
C22 C23 1.383(9) .
C22 H14 0.9500 .
C23 C24 1.374(8) .
C23 H15 0.9500 .
C24 H16 0.9500 .
O3 C25 1.409(7) .
C25 H17 0.9800 .
C25 H18 0.9800 .
C25 H19 0.9800 .
C26 C31 1.394(8) .
C26 C27 1.395(8) .
C27 C28 1.383(8) .
C27 H20 0.9500 .
C28 O4 1.373(7) .
C28 C29 1.394(9) .
C29 C30 1.388(9) .
C29 H21 0.9500 .
C30 C31 1.383(8) .
C30 H22 0.9500 .
C31 H23 0.9500 .
O4 C32 1.414(9) .
C32 H24 0.9800 .
C32 H25 0.9800 .
C32 H26 0.9800 .
C33 C36 1.380(8) 2_657
C33 C34 1.460(8) .
C33 C42 1.467(8) .
C34 C37 1.399(8) .
C34 C35 1.429(8) .
C35 C40 1.363(9) .
C35 C36 1.468(8) .
C36 C33 1.380(8) 2_657
C36 C36 1.462(12) 2_657
C37 C38 1.401(8) .
C37 H27 0.9500 .
C38 C39 1.389(8) .
C38 H28 0.9500 .
C39 O5 1.356(7) .
C39 C40 1.407(8) .
C40 H29 0.9500 .
O5 C41 1.430(7) .
C41 H30 0.9800 .
C41 H31 0.9800 .
C41 H32 0.9800 .
C42 C43 1.398(8) .
C42 C47 1.406(8) .
C43 C44 1.372(8) .
C43 H33 0.9500 .
C44 O6 1.366(7) .
C44 C45 1.386(8) .
C45 C46 1.389(9) .
C45 H34 0.9500 .
C46 C47 1.396(9) .
C46 H35 0.9500 .
C47 H36 0.9500 .
O6 C48 1.418(7) .
C48 H37 0.9800 .
C48 H38 0.9800 .
C48 H39 0.9800 .
C49 C50 1.380(8) .
C49 C51 1.456(9) .
C49 C58 1.474(9) .
C50 C50 1.453(12) 2_667
C50 C56 1.474(8) .
C51 C52 1.391(8) .
C51 C56 1.420(9) 2_667
C52 C53 1.378(8) 2_667
C52 H40 0.9500 .
C53 C54 1.373(9) .
C53 C52 1.378(8) 2_667
C53 H41 0.9500 .
C54 O7 1.355(7) .
C54 C55 1.431(8) .
C55 C56 1.371(9) .
C55 H42 0.9500 .
C56 C51 1.420(9) 2_667
O7 C57 1.429(7) .
C57 H43 0.9800 .
C57 H44 0.9800 .
C57 H45 0.9800 .
C58 C63 1.374(8) .
C58 C59 1.391(8) .
C59 C60 1.401(8) .
C59 H46 0.9500 .
C60 O8 1.367(7) .
C60 C61 1.374(8) .
C61 C62 1.399(9) .
C61 H47 0.9500 .
C62 C63 1.374(9) .
C62 H48 0.9500 .
C63 H49 0.9500 .
O8 C64 1.418(8) .
C64 H50 0.9800 .
C64 H51 0.9800 .
C64 H52 0.9800 .
C65 C72 1.369(8) .
C65 C66 1.472(8) .
C65 C83 1.483(8) .
C66 C73 1.382(8) .
C66 C67 1.416(8) .
C67 C76 1.368(8) .
C67 C68 1.468(8) .
C68 C69 1.384(8) .
C68 C72 1.455(8) .
C69 C70 1.475(8) .
C69 C90 1.485(8) .
C70 C81 1.390(8) .
C70 C71 1.425(8) .
C71 C78 1.379(8) .
C71 C72 1.457(8) .
C73 C74 1.393(8) .
C73 H53 0.9500 .
C74 C75 1.370(8) .
C74 H54 0.9500 .
C75 O9 1.394(7) .
C75 C76 1.420(8) .
C76 H55 0.9500 .
O9 C77 1.418(7) .
C77 H56 0.9800 .
C77 H57 0.9800 .
C77 H58 0.9800 .
C78 C79 1.403(8) .
C78 H59 0.9500 .
C79 O10 1.372(7) .
C79 C80 1.388(8) .
C80 C81 1.391(8) .
C80 H60 0.9500 .
C81 H61 0.9500 .
O10 C82 1.433(7) .
C83 C88 1.368(8) .
C83 C84 1.410(8) .
C84 C85 1.379(8) .
C84 H62 0.9500 .
C85 O11 1.378(7) .
C85 C86 1.397(9) .
C86 C87 1.356(9) .
C86 H63 0.9500 .
C87 C88 1.393(9) .
C87 H64 0.9500 .
C88 H65 0.9500 .
O11 C89 1.399(8) .
C89 H66 0.9800 .
C89 H67 0.9800 .
C89 H68 0.9800 .
C90 C91 1.369(8) .
C90 C95 1.389(8) .
C91 C92 1.402(8) .
C91 H69 0.9500 .
C92 O12 1.368(7) .
C92 C93 1.392(8) .
C93 C94 1.394(9) .
C93 H70 0.9500 .
C94 C95 1.386(8) .
C94 H71 0.9500 .
C95 H72 0.9500 .
O12 C96 1.428(7) .
C96 H73 0.9800 .
C96 H74 0.9800 .
C96 H75 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C8 C1 C2 C9 -176.7(6) . .
C19 C1 C2 C9 5.3(10) . .
C8 C1 C2 C3 1.9(6) . .
C19 C1 C2 C3 -176.1(5) . .
C9 C2 C3 C12 0.4(8) . .
C1 C2 C3 C12 -178.4(5) . .
C9 C2 C3 C4 177.7(5) . .
C1 C2 C3 C4 -1.1(6) . .
C12 C3 C4 C5 -1.0(12) . .
C2 C3 C4 C5 -177.9(7) . .
C12 C3 C4 C8 176.9(6) . .
C2 C3 C4 C8 -0.1(6) . .
C3 C4 C5 C6 178.3(7) . .
C8 C4 C5 C6 0.5(6) . .
C3 C4 C5 C26 -1.3(12) . .
C8 C4 C5 C26 -179.1(5) . .
C4 C5 C6 C14 178.9(6) . .
C26 C5 C6 C14 -1.5(10) . .
C4 C5 C6 C7 0.6(6) . .
C26 C5 C6 C7 -179.8(5) . .
C14 C6 C7 C17 0.1(9) . .
C5 C6 C7 C17 178.7(5) . .
C14 C6 C7 C8 -180.0(5) . .
C5 C6 C7 C8 -1.4(6) . .
C19 C1 C8 C7 -1.8(12) . .
C2 C1 C8 C7 -179.8(7) . .
C19 C1 C8 C4 176.1(5) . .
C2 C1 C8 C4 -1.9(6) . .
C17 C7 C8 C1 -0.4(12) . .
C6 C7 C8 C1 179.7(7) . .
C17 C7 C8 C4 -178.4(6) . .
C6 C7 C8 C4 1.7(6) . .
C5 C4 C8 C1 179.9(5) . .
C3 C4 C8 C1 1.3(6) . .
C5 C4 C8 C7 -1.4(6) . .
C3 C4 C8 C7 180.0(4) . .
C3 C2 C9 C10 0.1(8) . .
C1 C2 C9 C10 178.5(6) . .
C2 C9 C10 C11 0.1(8) . .
C9 C10 C11 O1 179.7(5) . .
C9 C10 C11 C12 -0.8(8) . .
C2 C3 C12 C11 -1.0(8) . .
C4 C3 C12 C11 -177.5(5) . .
O1 C11 C12 C3 -179.3(5) . .
C10 C11 C12 C3 1.2(8) . .
C10 C11 O1 C13 -4.9(8) . .
C12 C11 O1 C13 175.5(5) . .
C7 C6 C14 C15 0.2(8) . .
C5 C6 C14 C15 -178.0(5) . .
C6 C14 C15 C16 -0.5(8) . .
C14 C15 C16 O2 179.7(5) . .
C14 C15 C16 C17 0.4(8) . .
C6 C7 C17 C16 -0.2(8) . .
C8 C7 C17 C16 179.9(6) . .
O2 C16 C17 C7 -179.4(5) . .
C15 C16 C17 C7 -0.1(8) . .
C15 C16 O2 C18 2.1(8) . .
C17 C16 O2 C18 -178.6(5) . .
C8 C1 C19 C20 -131.8(6) . .
C2 C1 C19 C20 45.8(8) . .
C8 C1 C19 C24 45.7(8) . .
C2 C1 C19 C24 -136.7(6) . .
C24 C19 C20 C21 -2.3(8) . .
C1 C19 C20 C21 175.2(5) . .
C19 C20 C21 O3 -178.4(5) . .
C19 C20 C21 C22 0.9(9) . .
O3 C21 C22 C23 -179.9(5) . .
C20 C21 C22 C23 0.8(9) . .
C21 C22 C23 C24 -1.1(9) . .
C22 C23 C24 C19 -0.3(9) . .
C20 C19 C24 C23 2.1(8) . .
C1 C19 C24 C23 -175.4(5) . .
C22 C21 O3 C25 -1.0(9) . .
C20 C21 O3 C25 178.3(5) . .
C4 C5 C26 C31 -49.4(9) . .
C6 C5 C26 C31 131.0(6) . .
C4 C5 C26 C27 132.0(6) . .
C6 C5 C26 C27 -47.5(8) . .
C31 C26 C27 C28 1.0(9) . .
C5 C26 C27 C28 179.6(5) . .
C26 C27 C28 O4 -179.0(6) . .
C26 C27 C28 C29 -1.8(9) . .
O4 C28 C29 C30 180.0(6) . .
C27 C28 C29 C30 2.5(9) . .
C28 C29 C30 C31 -2.5(10) . .
C29 C30 C31 C26 1.7(9) . .
C27 C26 C31 C30 -1.0(9) . .
C5 C26 C31 C30 -179.5(5) . .
C27 C28 O4 C32 -6.6(9) . .
C29 C28 O4 C32 176.1(6) . .
C36 C33 C34 C37 -176.6(6) 2_657 .
C42 C33 C34 C37 9.1(10) . .
C36 C33 C34 C35 2.0(6) 2_657 .
C42 C33 C34 C35 -172.3(5) . .
C37 C34 C35 C40 -1.6(8) . .
C33 C34 C35 C40 179.6(5) . .
C37 C34 C35 C36 177.4(5) . .
C33 C34 C35 C36 -1.4(6) . .
C40 C35 C36 C33 0.6(13) . 2_657
C34 C35 C36 C33 -178.2(8) . 2_657
C40 C35 C36 C36 179.1(7) . 2_657
C34 C35 C36 C36 0.3(7) . 2_657
C35 C34 C37 C38 1.3(8) . .
C33 C34 C37 C38 179.8(6) . .
C34 C37 C38 C39 0.6(8) . .
C37 C38 C39 O5 178.5(5) . .
C37 C38 C39 C40 -2.2(8) . .
C34 C35 C40 C39 0.0(8) . .
C36 C35 C40 C39 -178.7(6) . .
O5 C39 C40 C35 -178.7(5) . .
C38 C39 C40 C35 1.9(8) . .
C38 C39 O5 C41 3.4(8) . .
C40 C39 O5 C41 -176.0(5) . .
C36 C33 C42 C43 -127.1(7) 2_657 .
C34 C33 C42 C43 46.1(8) . .
C36 C33 C42 C47 49.1(9) 2_657 .
C34 C33 C42 C47 -137.7(6) . .
C47 C42 C43 C44 -0.8(9) . .
C33 C42 C43 C44 175.5(5) . .
C42 C43 C44 O6 -178.9(5) . .
C42 C43 C44 C45 -0.9(9) . .
O6 C44 C45 C46 -179.1(6) . .
C43 C44 C45 C46 3.1(9) . .
C44 C45 C46 C47 -3.6(9) . .
C45 C46 C47 C42 2.0(9) . .
C43 C42 C47 C46 0.3(9) . .
C33 C42 C47 C46 -175.9(5) . .
C43 C44 O6 C48 179.7(5) . .
C45 C44 O6 C48 1.7(9) . .
C51 C49 C50 C50 -1.9(8) . 2_667
C58 C49 C50 C50 178.6(6) . 2_667
C51 C49 C50 C56 -176.1(7) . .
C58 C49 C50 C56 4.4(12) . .
C50 C49 C51 C52 -177.1(6) . .
C58 C49 C51 C52 2.4(10) . .
C50 C49 C51 C56 -0.6(6) . 2_667
C58 C49 C51 C56 178.9(5) . 2_667
C56 C51 C52 C53 1.2(8) 2_667 2_667
C49 C51 C52 C53 177.4(6) . 2_667
C52 C53 C54 O7 178.5(5) 2_667 .
C52 C53 C54 C55 0.3(9) 2_667 .
O7 C54 C55 C56 -179.4(5) . .
C53 C54 C55 C56 -1.0(9) . .
C54 C55 C56 C51 0.6(9) . 2_667
C54 C55 C56 C50 -179.1(6) . .
C49 C50 C56 C55 -2.1(13) . .
C50 C50 C56 C55 -176.4(7) 2_667 .
C49 C50 C56 C51 178.2(7) . 2_667
C50 C50 C56 C51 3.8(7) 2_667 2_667
C53 C54 O7 C57 2.9(9) . .
C55 C54 O7 C57 -178.8(5) . .
C50 C49 C58 C63 43.7(9) . .
C51 C49 C58 C63 -135.7(6) . .
C50 C49 C58 C59 -135.8(6) . .
C51 C49 C58 C59 44.8(9) . .
C63 C58 C59 C60 -1.7(9) . .
C49 C58 C59 C60 177.9(5) . .
C58 C59 C60 O8 179.6(5) . .
C58 C59 C60 C61 0.3(9) . .
O8 C60 C61 C62 -178.4(6) . .
C59 C60 C61 C62 0.8(9) . .
C60 C61 C62 C63 -0.5(9) . .
C59 C58 C63 C62 2.0(9) . .
C49 C58 C63 C62 -177.5(6) . .
C61 C62 C63 C58 -0.9(10) . .
C61 C60 O8 C64 -2.6(9) . .
C59 C60 O8 C64 178.1(5) . .
C72 C65 C66 C73 176.9(6) . .
C83 C65 C66 C73 -4.5(10) . .
C72 C65 C66 C67 -0.8(6) . .
C83 C65 C66 C67 177.7(5) . .
C73 C66 C67 C76 2.3(8) . .
C65 C66 C67 C76 -179.6(5) . .
C73 C66 C67 C68 -178.9(5) . .
C65 C66 C67 C68 -0.8(6) . .
C76 C67 C68 C69 0.9(12) . .
C66 C67 C68 C69 -177.7(7) . .
C76 C67 C68 C72 -179.3(6) . .
C66 C67 C68 C72 2.1(6) . .
C72 C68 C69 C70 -1.7(6) . .
C67 C68 C69 C70 178.2(7) . .
C72 C68 C69 C90 176.7(5) . .
C67 C68 C69 C90 -3.4(12) . .
C68 C69 C70 C81 -175.4(6) . .
C90 C69 C70 C81 6.2(10) . .
C68 C69 C70 C71 0.7(6) . .
C90 C69 C70 C71 -177.7(5) . .
C81 C70 C71 C78 -1.8(8) . .
C69 C70 C71 C78 -178.4(5) . .
C81 C70 C71 C72 177.1(5) . .
C69 C70 C71 C72 0.5(6) . .
C66 C65 C72 C68 2.2(6) . .
C83 C65 C72 C68 -176.4(5) . .
C66 C65 C72 C71 174.5(7) . .
C83 C65 C72 C71 -4.0(12) . .
C69 C68 C72 C65 177.2(5) . .
C67 C68 C72 C65 -2.7(6) . .
C69 C68 C72 C71 2.0(6) . .
C67 C68 C72 C71 -177.9(4) . .
C78 C71 C72 C65 4.8(12) . .
C70 C71 C72 C65 -174.0(7) . .
C78 C71 C72 C68 177.3(6) . .
C70 C71 C72 C68 -1.5(6) . .
C67 C66 C73 C74 -0.5(8) . .
C65 C66 C73 C74 -178.1(5) . .
C66 C73 C74 C75 -1.7(8) . .
C73 C74 C75 O9 -179.6(5) . .
C73 C74 C75 C76 2.2(8) . .
C66 C67 C76 C75 -1.8(8) . .
C68 C67 C76 C75 179.8(6) . .
C74 C75 C76 C67 -0.5(8) . .
O9 C75 C76 C67 -178.8(5) . .
C74 C75 O9 C77 0.0(8) . .
C76 C75 O9 C77 178.3(5) . .
C70 C71 C78 C79 1.5(8) . .
C72 C71 C78 C79 -177.0(5) . .
C71 C78 C79 O10 179.6(5) . .
C71 C78 C79 C80 -1.9(8) . .
O10 C79 C80 C81 -179.1(5) . .
C78 C79 C80 C81 2.5(8) . .
C71 C70 C81 C80 2.3(8) . .
C69 C70 C81 C80 178.2(5) . .
C79 C80 C81 C70 -2.7(8) . .
C80 C79 O10 C82 1.6(8) . .
C78 C79 O10 C82 -179.9(5) . .
C72 C65 C83 C88 -43.6(9) . .
C66 C65 C83 C88 138.1(6) . .
C72 C65 C83 C84 132.9(6) . .
C66 C65 C83 C84 -45.5(8) . .
C88 C83 C84 C85 0.9(9) . .
C65 C83 C84 C85 -175.6(5) . .
C83 C84 C85 O11 -178.8(5) . .
C83 C84 C85 C86 2.0(9) . .
O11 C85 C86 C87 177.3(6) . .
C84 C85 C86 C87 -3.4(9) . .
C85 C86 C87 C88 1.9(10) . .
C84 C83 C88 C87 -2.5(9) . .
C65 C83 C88 C87 174.0(6) . .
C86 C87 C88 C83 1.1(10) . .
C84 C85 O11 C89 2.6(9) . .
C86 C85 O11 C89 -178.2(6) . .
C68 C69 C90 C91 -133.4(6) . .
C70 C69 C90 C91 44.7(8) . .
C68 C69 C90 C95 48.2(8) . .
C70 C69 C90 C95 -133.7(6) . .
C95 C90 C91 C92 -2.9(9) . .
C69 C90 C91 C92 178.7(5) . .
C90 C91 C92 O12 -178.6(5) . .
C90 C91 C92 C93 2.2(9) . .
O12 C92 C93 C94 -179.5(6) . .
C91 C92 C93 C94 -0.3(9) . .
C92 C93 C94 C95 -0.7(9) . .
C93 C94 C95 C90 -0.1(9) . .
C91 C90 C95 C94 1.9(8) . .
C69 C90 C95 C94 -179.8(5) . .
C93 C92 O12 C96 -1.5(9) . .
C91 C92 O12 C96 179.3(5) . .
