#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:37:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178434 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/55/4025522.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_4025522
loop_
_publ_author_name
'Dazhi Yang'
'Lijun Shi'
'Huan Huang'
'Jianxin Zhang'
'Liangbing Gan'
_publ_section_title
;
 Synthesis and Reactivity of 2H-Pyran Moiety in [60]Fullerene Cage
 Skeleton
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4567
_journal_page_last               4573
_journal_paper_doi               10.1021/jo100799x
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C83 H46 N O12'
_chemical_formula_weight         1249.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.790(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.907(7)
_cell_length_b                   13.564(5)
_cell_length_c                   27.919(10)
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.5
_cell_volume                     6954(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39963
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00048(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         12238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          1.324
_refine_ls_shift/su_mean         0.060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1097P)²+6.0609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                8591
_reflns_number_total             12238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100799x_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4025522
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.29455(4) 0.48901(5) 0.23435(2) 0.0284(2) Uani 1 1 d . . .
O2 O 0.23810(4) 0.54033(6) 0.25431(3) 0.0332(2) Uani 1 1 d . . .
O3 O 0.21850(4) 0.43472(6) 0.36790(3) 0.0309(2) Uani 1 1 d . . .
O4 O 0.23400(4) 0.50625(6) 0.40908(3) 0.0402(2) Uani 1 1 d . . .
O5 O 0.34163(4) 0.17021(5) 0.17782(2) 0.0254(2) Uani 1 1 d . . .
O6 O 0.30214(4) 0.25706(5) 0.15110(2) 0.0276(2) Uani 1 1 d . . .
O7 O 0.30767(4) -0.07927(5) 0.36926(3) 0.0305(2) Uani 1 1 d . . .
O8 O 0.25806(4) 0.08494(5) 0.40633(3) 0.0293(2) Uani 1 1 d . . .
O9 O 0.25152(4) 0.28962(5) 0.24245(2) 0.0260(2) Uani 1 1 d . . .
O10 O 0.24895(4) 0.04248(5) 0.28700(3) 0.0291(2) Uani 1 1 d . . .
O11 O 0.22648(4) 0.13812(5) 0.20941(3) 0.0287(2) Uani 1 1 d . . .
H11 H 0.2233 0.1630 0.1814 0.043 Uiso 1 1 calc R . .
O12 O -0.05402(5) 0.30356(8) 0.17301(4) 0.0614(3) Uani 1 1 d . . .
N1 N 0.17170(5) 0.19471(7) 0.33338(3) 0.0302(3) Uani 1 1 d . . .
H1A H 0.1640 0.1290 0.3384 0.036 Uiso 1 1 calc R . .
H1B H 0.1629 0.2281 0.3600 0.036 Uiso 1 1 calc R . .
C1 C 0.24940(5) 0.20615(8) 0.33532(4) 0.0264(3) Uani 1 1 d . . .
C2 C 0.27628(5) 0.14219(8) 0.29570(3) 0.0232(3) Uani 1 1 d . . .
C3 C 0.27629(5) 0.19013(8) 0.24402(4) 0.0251(3) Uani 1 1 d . . .
C4 C 0.27974(5) 0.34310(8) 0.28379(4) 0.0239(3) Uani 1 1 d . . .
C5 C 0.27294(5) 0.31411(8) 0.32826(4) 0.0253(3) Uani 1 1 d . . .
C6 C 0.28865(6) 0.38950(8) 0.37045(4) 0.0290(3) Uani 1 1 d . . .
C7 C 0.32395(6) 0.34404(8) 0.41955(4) 0.0259(3) Uani 1 1 d . . .
C8 C 0.32183(6) 0.24494(8) 0.42754(4) 0.0283(3) Uani 1 1 d . . .
C9 C 0.28843(6) 0.17210(8) 0.38809(4) 0.0280(3) Uani 1 1 d . . .
C10 C 0.33223(6) 0.07914(8) 0.40117(4) 0.0276(3) Uani 1 1 d . . .
C11 C 0.34757(6) 0.00617(7) 0.36269(4) 0.0258(3) Uani 1 1 d . . .
C12 C 0.32518(6) 0.05306(8) 0.31033(4) 0.0251(3) Uani 1 1 d . . .
C13 C 0.38942(6) 0.04481(7) 0.28720(3) 0.0240(3) Uani 1 1 d . . .
C14 C 0.40402(6) 0.11180(7) 0.25389(3) 0.0239(3) Uani 1 1 d . . .
C15 C 0.35265(6) 0.19281(8) 0.22915(4) 0.0252(3) Uani 1 1 d . . .
C16 C 0.40309(5) 0.28480(8) 0.24120(3) 0.0240(3) Uani 1 1 d . . .
C17 C 0.39447(5) 0.37928(7) 0.25762(3) 0.0226(3) Uani 1 1 d . . .
C18 C 0.32820(6) 0.42490(8) 0.27344(4) 0.0256(3) Uani 1 1 d . . .
C19 C 0.36657(6) 0.47784(7) 0.32080(4) 0.0252(3) Uani 1 1 d . . .
C20 C 0.34648(6) 0.46366(8) 0.36396(4) 0.0258(3) Uani 1 1 d . . .
C21 C 0.40137(6) 0.47450(8) 0.41016(4) 0.0269(3) Uani 1 1 d . . .
C22 C 0.38550(6) 0.40108(8) 0.44422(4) 0.0278(3) Uani 1 1 d . . .
C23 C 0.44345(6) 0.35819(8) 0.47918(4) 0.0271(3) Uani 1 1 d . . .
C24 C 0.43991(6) 0.25387(8) 0.48856(4) 0.0288(3) Uani 1 1 d . . .
C25 C 0.38020(6) 0.19831(8) 0.46302(3) 0.0277(3) Uani 1 1 d . . .
C26 C 0.39062(6) 0.09950(8) 0.44645(4) 0.0284(3) Uani 1 1 d . . .
C27 C 0.45932(6) 0.06249(8) 0.45332(4) 0.0285(3) Uani 1 1 d . . .
C28 C 0.47977(6) 0.00679(7) 0.41311(4) 0.0253(3) Uani 1 1 d . . .
C29 C 0.42999(6) -0.00741(7) 0.36968(4) 0.0264(3) Uani 1 1 d . . .
C30 C 0.45006(6) 0.00617(7) 0.32342(4) 0.0254(3) Uani 1 1 d . . .
C31 C 0.52223(6) 0.02901(8) 0.32387(4) 0.0269(3) Uani 1 1 d . . .
C32 C 0.53662(5) 0.09979(8) 0.28880(4) 0.0256(3) Uani 1 1 d . . .
C33 C 0.47767(6) 0.14290(8) 0.25650(3) 0.0254(3) Uani 1 1 d . . .
C34 C 0.47747(6) 0.24838(8) 0.24752(3) 0.0248(3) Uani 1 1 d . . .
C35 C 0.53850(6) 0.30309(8) 0.26911(4) 0.0269(3) Uani 1 1 d . . .
C36 C 0.52904(5) 0.40025(8) 0.28695(4) 0.0246(3) Uani 1 1 d . . .
C37 C 0.45872(6) 0.43527(8) 0.28179(3) 0.0258(3) Uani 1 1 d . . .
C38 C 0.44093(5) 0.49570(7) 0.32080(4) 0.0234(3) Uani 1 1 d . . .
C39 C 0.49384(6) 0.51005(7) 0.36478(4) 0.0263(3) Uani 1 1 d . . .
C40 C 0.47253(6) 0.49936(8) 0.41101(4) 0.0288(3) Uani 1 1 d . . .
C41 C 0.53260(6) 0.45216(8) 0.44594(4) 0.0279(3) Uani 1 1 d . . .
C42 C 0.51761(6) 0.38346(8) 0.47915(4) 0.0290(3) Uani 1 1 d . . .
C43 C 0.56096(6) 0.29392(8) 0.48967(4) 0.0297(3) Uani 1 1 d . . .
C44 C 0.51309(6) 0.21458(8) 0.49618(4) 0.0295(3) Uani 1 1 d . . .
C45 C 0.52192(6) 0.12079(8) 0.47814(4) 0.0290(3) Uani 1 1 d . . .
C46 C 0.58045(6) 0.10272(8) 0.45354(4) 0.0297(3) Uani 1 1 d . . .
C47 C 0.55442(6) 0.03412(8) 0.41399(4) 0.0297(3) Uani 1 1 d . . .
C48 C 0.57514(6) 0.04296(8) 0.36963(4) 0.0272(3) Uani 1 1 d . . .
C49 C 0.62355(6) 0.12238(8) 0.36322(4) 0.0292(3) Uani 1 1 d . . .
C50 C 0.59886(6) 0.15758(8) 0.31272(4) 0.0282(3) Uani 1 1 d . . .
C51 C 0.60071(5) 0.25834(8) 0.30291(4) 0.0246(3) Uani 1 1 d . . .
C52 C 0.62778(5) 0.32762(8) 0.34229(4) 0.0285(3) Uani 1 1 d . . .
C53 C 0.58381(5) 0.41631(8) 0.33237(4) 0.0258(3) Uani 1 1 d . . .
C54 C 0.56607(6) 0.46889(8) 0.37099(4) 0.0273(3) Uani 1 1 d . . .
C55 C 0.59062(6) 0.43325(8) 0.42091(4) 0.0289(3) Uani 1 1 d . . .
C56 C 0.63251(6) 0.34768(8) 0.43068(4) 0.0297(3) Uani 1 1 d . . .
C57 C 0.61767(6) 0.27709(8) 0.46613(4) 0.0304(3) Uani 1 1 d . . .
C58 C 0.62693(6) 0.17899(8) 0.44758(4) 0.0297(3) Uani 1 1 d . . .
C59 C 0.64925(6) 0.18989(8) 0.40146(4) 0.0302(3) Uani 1 1 d . . .
C60 C 0.65131(6) 0.29337(8) 0.39104(4) 0.0300(3) Uani 1 1 d . . .
C61 C 0.11705(6) 0.22466(9) 0.29118(4) 0.0322(3) Uani 1 1 d . . .
C62 C 0.09008(7) 0.31942(9) 0.28842(4) 0.0404(4) Uani 1 1 d . . .
H62 H 0.1110 0.3654 0.3134 0.048 Uiso 1 1 calc R . .
C63 C 0.03284(7) 0.34932(10) 0.24984(5) 0.0480(4) Uani 1 1 d . . .
H63 H 0.0146 0.4148 0.2487 0.058 Uiso 1 1 calc R . .
C64 C 0.00232(7) 0.28129(10) 0.21257(5) 0.0455(4) Uani 1 1 d . . .
C65 C 0.02813(7) 0.18743(11) 0.21540(5) 0.0472(4) Uani 1 1 d . . .
H65 H 0.0064 0.1410 0.1908 0.057 Uiso 1 1 calc R . .
C66 C 0.08621(6) 0.15812(10) 0.25392(4) 0.0416(4) Uani 1 1 d . . .
H66 H 0.1047 0.0929 0.2547 0.050 Uiso 1 1 calc R . .
C67 C -0.08103(9) 0.40325(12) 0.17006(7) 0.0889(6) Uani 1 1 d . . .
H67A H -0.0985 0.4183 0.1996 0.133 Uiso 1 1 calc R . .
H67B H -0.1212 0.4104 0.1407 0.133 Uiso 1 1 calc R . .
H67C H -0.0418 0.4489 0.1679 0.133 Uiso 1 1 calc R . .
C68 C 0.17845(6) 0.56681(9) 0.21271(4) 0.0317(3) Uani 1 1 d . . .
C69 C 0.20424(7) 0.64330(10) 0.18125(5) 0.0450(4) Uani 1 1 d . . .
H69A H 0.2281 0.6975 0.2022 0.067 Uiso 1 1 calc R . .
H69B H 0.1624 0.6689 0.1566 0.067 Uiso 1 1 calc R . .
H69C H 0.2389 0.6130 0.1646 0.067 Uiso 1 1 calc R . .
C70 C 0.12401(7) 0.61015(10) 0.24000(5) 0.0443(4) Uani 1 1 d . . .
H70A H 0.1147 0.5619 0.2639 0.066 Uiso 1 1 calc R . .
H70B H 0.0783 0.6258 0.2162 0.066 Uiso 1 1 calc R . .
H70C H 0.1443 0.6704 0.2573 0.066 Uiso 1 1 calc R . .
C71 C 0.14861(7) 0.47629(10) 0.18282(5) 0.0455(4) Uani 1 1 d . . .
H71A H 0.1843 0.4525 0.1651 0.068 Uiso 1 1 calc R . .
H71B H 0.1032 0.4933 0.1590 0.068 Uiso 1 1 calc R . .
H71C H 0.1391 0.4245 0.2050 0.068 Uiso 1 1 calc R . .
C72 C 0.16956(6) 0.51103(10) 0.42887(4) 0.0385(4) Uani 1 1 d . . .
C73 C 0.15309(9) 0.41191(13) 0.44667(6) 0.0745(6) Uani 1 1 d . . .
H73A H 0.1457 0.3646 0.4194 0.112 Uiso 1 1 calc R . .
H73B H 0.1088 0.4157 0.4590 0.112 Uiso 1 1 calc R . .
H73C H 0.1939 0.3902 0.4733 0.112 Uiso 1 1 calc R . .
C74 C 0.10732(8) 0.55185(13) 0.39017(5) 0.0633(5) Uani 1 1 d . . .
H74A H 0.1206 0.6168 0.3797 0.095 Uiso 1 1 calc R . .
H74B H 0.0643 0.5581 0.4038 0.095 Uiso 1 1 calc R . .
H74C H 0.0964 0.5073 0.3617 0.095 Uiso 1 1 calc R . .
C75 C 0.19570(9) 0.58323(13) 0.47118(5) 0.0765(5) Uani 1 1 d . . .
H75A H 0.2412 0.5590 0.4926 0.115 Uiso 1 1 calc R . .
H75B H 0.1586 0.5893 0.4903 0.115 Uiso 1 1 calc R . .
H75C H 0.2041 0.6479 0.4579 0.115 Uiso 1 1 calc R . .
C76 C 0.32400(6) 0.26453(8) 0.10448(4) 0.0291(3) Uani 1 1 d . . .
C77 C 0.28481(7) 0.35969(9) 0.08377(4) 0.0395(4) Uani 1 1 d . . .
H77A H 0.2323 0.3520 0.0804 0.059 Uiso 1 1 calc R . .
H77B H 0.2941 0.3736 0.0514 0.059 Uiso 1 1 calc R . .
H77C H 0.3029 0.4145 0.1062 0.059 Uiso 1 1 calc R . .
C78 C 0.29698(7) 0.17573(9) 0.07241(4) 0.0378(4) Uani 1 1 d . . .
H78A H 0.3217 0.1163 0.0880 0.057 Uiso 1 1 calc R . .
H78B H 0.3075 0.1847 0.0400 0.057 Uiso 1 1 calc R . .
H78C H 0.2443 0.1687 0.0685 0.057 Uiso 1 1 calc R . .
C79 C 0.40782(6) 0.27505(9) 0.11416(4) 0.0324(3) Uani 1 1 d . . .
H79A H 0.4243 0.3284 0.1378 0.049 Uiso 1 1 calc R . .
H79B H 0.4212 0.2902 0.0831 0.049 Uiso 1 1 calc R . .
H79C H 0.4310 0.2131 0.1276 0.049 Uiso 1 1 calc R . .
C80 C 0.31623(6) -0.17713(8) 0.34840(4) 0.0285(3) Uani 1 1 d . . .
C81 C 0.39236(7) -0.22077(9) 0.36793(5) 0.0463(4) Uani 1 1 d . . .
H81A H 0.4266 -0.1893 0.3512 0.069 Uiso 1 1 calc R . .
H81B H 0.3910 -0.2919 0.3615 0.069 Uiso 1 1 calc R . .
H81C H 0.4083 -0.2090 0.4035 0.069 Uiso 1 1 calc R . .
C82 C 0.26104(8) -0.23802(9) 0.36718(5) 0.0505(4) Uani 1 1 d . . .
H82A H 0.2717 -0.2338 0.4032 0.076 Uiso 1 1 calc R . .
H82B H 0.2639 -0.3070 0.3573 0.076 Uiso 1 1 calc R . .
H82C H 0.2120 -0.2126 0.3531 0.076 Uiso 1 1 calc R . .
C83 C 0.29762(7) -0.17551(9) 0.29268(4) 0.0420(4) Uani 1 1 d . . .
H83A H 0.2506 -0.1427 0.2805 0.063 Uiso 1 1 calc R . .
H83B H 0.2947 -0.2432 0.2801 0.063 Uiso 1 1 calc R . .
H83C H 0.3355 -0.1396 0.2813 0.063 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'
N N 0.0061 0.0033 '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
C18 O1 O2 103.19(7) . . ?
C68 O2 O1 107.73(7) . . ?
C6 O3 O4 103.32(7) . . ?
C72 O4 O3 107.21(8) . . ?
C15 O5 O6 105.49(7) . . ?
C76 O6 O5 106.60(7) . . ?
C11 O7 C80 124.96(9) . . ?
C10 O8 C9 62.42(7) . . ?
C4 O9 C3 114.80(7) . . ?
C12 O10 C2 63.41(6) . . ?
C3 O11 H11 109.5 . . ?
C64 O12 C67 116.67(11) . . ?
C61 N1 C1 121.48(9) . . ?
C61 N1 H1A 107.0 . . ?
C1 N1 H1A 107.0 . . ?
C61 N1 H1B 107.0 . . ?
C1 N1 H1B 107.0 . . ?
H1A N1 H1B 106.7 . . ?
N1 C1 C9 104.44(9) . . ?
N1 C1 C5 114.16(9) . . ?
C9 C1 C5 108.33(8) . . ?
N1 C1 C2 113.72(8) . . ?
C9 C1 C2 109.95(9) . . ?
C5 C1 C2 106.15(9) . . ?
O10 C2 C12 58.07(6) . . ?
O10 C2 C1 117.94(9) . . ?
C12 C2 C1 121.69(8) . . ?
O10 C2 C3 107.97(8) . . ?
C12 C2 C3 116.12(9) . . ?
C1 C2 C3 118.82(9) . . ?
O11 C3 O9 107.43(7) . . ?
O11 C3 C2 106.34(8) . . ?
O9 C3 C2 110.21(8) . . ?
O11 C3 C15 109.89(9) . . ?
O9 C3 C15 106.35(8) . . ?
C2 C3 C15 116.33(8) . . ?
C5 C4 O9 121.73(10) . . ?
C5 C4 C18 126.21(9) . . ?
O9 C4 C18 111.27(9) . . ?
C4 C5 C6 118.21(10) . . ?
C4 C5 C1 119.19(9) . . ?
C6 C5 C1 122.59(9) . . ?
O3 C6 C7 114.84(9) . . ?
O3 C6 C20 112.85(9) . . ?
C7 C6 C20 101.72(8) . . ?
O3 C6 C5 103.73(8) . . ?
C7 C6 C5 112.86(9) . . ?
C20 C6 C5 111.15(9) . . ?
C8 C7 C22 120.42(9) . . ?
C8 C7 C6 121.88(9) . . ?
C22 C7 C6 110.48(9) . . ?
C7 C8 C25 119.80(9) . . ?
C7 C8 C9 123.48(9) . . ?
C25 C8 C9 109.54(9) . . ?
O8 C9 C8 114.14(9) . . ?
O8 C9 C10 58.38(7) . . ?
C8 C9 C10 105.21(8) . . ?
O8 C9 C1 115.78(8) . . ?
C8 C9 C1 121.45(9) . . ?
C10 C9 C1 126.10(9) . . ?
O8 C10 C26 116.40(9) . . ?
O8 C10 C9 59.20(7) . . ?
C26 C10 C9 107.67(9) . . ?
O8 C10 C11 116.96(8) . . ?
C26 C10 C11 119.08(9) . . ?
C9 C10 C11 123.65(8) . . ?
O7 C11 C29 116.15(8) . . ?
O7 C11 C10 103.94(9) . . ?
C29 C11 C10 110.07(8) . . ?
O7 C11 C12 114.91(8) . . ?
C29 C11 C12 102.06(9) . . ?
C10 C11 C12 109.77(9) . . ?
O10 C12 C13 128.27(8) . . ?
O10 C12 C2 58.52(6) . . ?
C13 C12 C2 116.40(9) . . ?
O10 C12 C11 113.74(9) . . ?
C13 C12 C11 107.76(8) . . ?
C2 C12 C11 126.14(9) . . ?
C14 C13 C30 117.56(10) . . ?
C14 C13 C12 123.52(9) . . ?
C30 C13 C12 108.34(9) . . ?
C13 C14 C33 120.48(9) . . ?
C13 C14 C15 125.18(10) . . ?
C33 C14 C15 108.46(9) . . ?
O5 C15 C14 103.00(8) . . ?
O5 C15 C16 108.86(8) . . ?
C14 C15 C16 100.90(8) . . ?
O5 C15 C3 109.33(7) . . ?
C14 C15 C3 112.67(9) . . ?
C16 C15 C3 120.50(9) . . ?
C17 C16 C34 117.32(9) . . ?
C17 C16 C15 134.35(10) . . ?
C34 C16 C15 106.11(9) . . ?
C16 C17 C37 119.07(9) . . ?
C16 C17 C18 129.05(9) . . ?
C37 C17 C18 107.53(9) . . ?
O1 C18 C4 114.55(8) . . ?
O1 C18 C19 114.23(9) . . ?
C4 C18 C19 111.36(9) . . ?
O1 C18 C17 105.62(8) . . ?
C4 C18 C17 109.22(9) . . ?
C19 C18 C17 100.64(8) . . ?
C20 C19 C38 120.47(9) . . ?
C20 C19 C18 121.67(10) . . ?
C38 C19 C18 110.15(9) . . ?
C19 C20 C21 118.64(10) . . ?
C19 C20 C6 123.83(9) . . ?
C21 C20 C6 109.89(9) . . ?
C40 C21 C22 120.46(9) . . ?
C40 C21 C20 121.66(10) . . ?
C22 C21 C20 107.14(9) . . ?
C23 C22 C7 121.32(10) . . ?
C23 C22 C21 119.19(10) . . ?
C7 C22 C21 109.03(8) . . ?
C22 C23 C24 117.96(9) . . ?
C22 C23 C42 119.80(10) . . ?
C24 C23 C42 108.66(9) . . ?
C25 C24 C23 120.07(9) . . ?
C25 C24 C44 120.08(10) . . ?
C23 C24 C44 107.63(10) . . ?
C24 C25 C8 120.34(10) . . ?
C24 C25 C26 120.40(10) . . ?
C8 C25 C26 109.08(8) . . ?
C27 C26 C25 119.61(9) . . ?
C27 C26 C10 122.60(10) . . ?
C25 C26 C10 108.23(9) . . ?
C26 C27 C45 120.45(10) . . ?
C26 C27 C28 119.61(9) . . ?
C45 C27 C28 108.01(10) . . ?
C29 C28 C47 120.94(10) . . ?
C29 C28 C27 119.90(10) . . ?
C47 C28 C27 106.57(9) . . ?
C28 C29 C30 120.43(10) . . ?
C28 C29 C11 124.22(10) . . ?
C30 C29 C11 110.29(8) . . ?
C31 C30 C13 122.69(10) . . ?
C31 C30 C29 119.05(9) . . ?
C13 C30 C29 109.96(10) . . ?
C30 C31 C48 120.63(10) . . ?
C30 C31 C32 118.92(9) . . ?
C48 C31 C32 108.19(9) . . ?
C33 C32 C50 120.96(10) . . ?
C33 C32 C31 118.04(10) . . ?
C50 C32 C31 108.25(8) . . ?
C32 C33 C14 121.84(10) . . ?
C32 C33 C34 119.79(9) . . ?
C14 C33 C34 108.49(9) . . ?
C35 C34 C33 119.06(9) . . ?
C35 C34 C16 123.38(10) . . ?
C33 C34 C16 108.46(9) . . ?
C34 C35 C36 118.93(10) . . ?
C34 C35 C51 121.37(10) . . ?
C36 C35 C51 107.86(8) . . ?
C37 C36 C35 118.32(9) . . ?
C37 C36 C53 120.45(10) . . ?
C35 C36 C53 108.63(8) . . ?
C36 C37 C17 122.90(10) . . ?
C36 C37 C38 119.91(8) . . ?
C17 C37 C38 108.82(9) . . ?
C39 C38 C19 121.45(10) . . ?
C39 C38 C37 119.16(9) . . ?
C19 C38 C37 107.81(8) . . ?
C38 C39 C54 120.53(10) . . ?
C38 C39 C40 118.38(10) . . ?
C54 C39 C40 108.04(9) . . ?
C21 C40 C39 119.06(9) . . ?
C21 C40 C41 120.31(10) . . ?
C39 C40 C41 107.61(10) . . ?
C42 C41 C40 119.37(10) . . ?
C42 C41 C55 119.89(10) . . ?
C40 C41 C55 108.18(9) . . ?
C41 C42 C23 120.79(9) . . ?
C41 C42 C43 119.94(11) . . ?
C23 C42 C43 107.59(10) . . ?
C57 C43 C44 120.59(10) . . ?
C57 C43 C42 119.84(10) . . ?
C44 C43 C42 107.90(10) . . ?
C45 C44 C43 120.14(11) . . ?
C45 C44 C24 118.36(10) . . ?
C43 C44 C24 108.18(10) . . ?
C44 C45 C27 120.99(10) . . ?
C44 C45 C46 119.64(10) . . ?
C27 C45 C46 107.91(9) . . ?
C58 C46 C47 119.93(11) . . ?
C58 C46 C45 120.24(10) . . ?
C47 C46 C45 108.16(10) . . ?
C48 C47 C46 120.70(10) . . ?
C48 C47 C28 119.04(9) . . ?
C46 C47 C28 109.34(10) . . ?
C47 C48 C31 119.80(10) . . ?
C47 C48 C49 119.58(9) . . ?
C31 C48 C49 108.31(9) . . ?
C59 C49 C48 120.31(11) . . ?
C59 C49 C50 119.74(10) . . ?
C48 C49 C50 107.26(8) . . ?
C51 C50 C32 119.88(9) . . ?
C51 C50 C49 119.59(9) . . ?
C32 C50 C49 107.98(9) . . ?
C50 C51 C52 120.56(9) . . ?
C50 C51 C35 118.82(9) . . ?
C52 C51 C35 107.91(9) . . ?
C60 C52 C51 119.66(10) . . ?
C60 C52 C53 119.56(10) . . ?
C51 C52 C53 108.13(8) . . ?
C54 C53 C36 119.89(10) . . ?
C54 C53 C52 120.49(9) . . ?
C36 C53 C52 107.44(9) . . ?
C53 C54 C55 119.52(10) . . ?
C53 C54 C39 119.82(9) . . ?
C55 C54 C39 108.78(10) . . ?
C56 C55 C54 120.29(10) . . ?
C56 C55 C41 120.65(10) . . ?
C54 C55 C41 107.38(9) . . ?
C55 C56 C60 120.47(10) . . ?
C55 C56 C57 119.29(11) . . ?
C60 C56 C57 108.01(10) . . ?
C43 C57 C56 120.35(10) . . ?
C43 C57 C58 119.09(10) . . ?
C56 C57 C58 107.56(10) . . ?
C46 C58 C57 120.29(11) . . ?
C46 C58 C59 120.37(10) . . ?
C57 C58 C59 107.89(10) . . ?
C49 C59 C60 120.34(10) . . ?
C49 C59 C58 119.11(10) . . ?
C60 C59 C58 107.83(10) . . ?
C52 C60 C59 120.09(10) . . ?
C52 C60 C56 119.66(10) . . ?
C59 C60 C56 108.68(10) . . ?
C62 C61 C66 118.57(10) . . ?
C62 C61 N1 119.78(10) . . ?
C66 C61 N1 121.49(11) . . ?
C61 C62 C63 121.58(11) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 H62 119.2 . . ?
C62 C63 C64 119.13(12) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C65 C64 O12 116.86(11) . . ?
C65 C64 C63 119.54(11) . . ?
O12 C64 C63 123.59(12) . . ?
C64 C65 C66 121.07(12) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C61 C66 C65 120.07(12) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
O12 C67 H67A 109.5 . . ?
O12 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O12 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O2 C68 C69 109.64(9) . . ?
O2 C68 C71 110.78(9) . . ?
C69 C68 C71 111.40(10) . . ?
O2 C68 C70 100.48(9) . . ?
C69 C68 C70 111.85(10) . . ?
C71 C68 C70 112.19(10) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O4 C72 C73 110.28(11) . . ?
O4 C72 C74 109.08(11) . . ?
C73 C72 C74 112.47(11) . . ?
O4 C72 C75 100.19(10) . . ?
C73 C72 C75 112.10(12) . . ?
C74 C72 C75 112.02(12) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O6 C76 C78 110.15(9) . . ?
O6 C76 C77 100.42(9) . . ?
C78 C76 C77 112.48(9) . . ?
O6 C76 C79 110.23(8) . . ?
C78 C76 C79 111.29(10) . . ?
C77 C76 C79 111.78(10) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O7 C80 C83 111.91(9) . . ?
O7 C80 C82 101.78(10) . . ?
C83 C80 C82 110.66(10) . . ?
O7 C80 C81 112.95(8) . . ?
C83 C80 C81 109.91(11) . . ?
C82 C80 C81 109.37(10) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
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 C18 1.4215(12) . ?
O1 O2 1.4892(12) . ?
O2 C68 1.4579(12) . ?
O3 C6 1.4475(14) . ?
O3 O4 1.4792(11) . ?
O4 C72 1.4544(16) . ?
O5 C15 1.4313(13) . ?
O5 O6 1.4954(10) . ?
O6 C76 1.4599(14) . ?
O7 C11 1.4183(13) . ?
O7 C80 1.4738(14) . ?
O8 C10 1.4457(14) . ?
O8 C9 1.4583(14) . ?
O9 C4 1.3599(12) . ?
O9 C3 1.4256(14) . ?
O10 C12 1.4404(13) . ?
O10 C2 1.4475(13) . ?
O11 C3 1.3728(12) . ?
O11 H11 0.8400 . ?
O12 C64 1.3730(15) . ?
O12 C67 1.441(2) . ?
N1 C61 1.4284(13) . ?
N1 C1 1.4654(15) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
C1 C9 1.5524(14) . ?
C1 C5 1.5566(16) . ?
C1 C2 1.5819(16) . ?
C2 C12 1.5177(15) . ?
C2 C3 1.5828(15) . ?
C3 C15 1.5949(16) . ?
C4 C5 1.3375(15) . ?
C4 C18 1.5102(16) . ?
C5 C6 1.5343(15) . ?
C6 C7 1.5062(14) . ?
C6 C20 1.5280(16) . ?
C7 C8 1.3647(16) . ?
C7 C22 1.4302(15) . ?
C8 C25 1.4417(14) . ?
C8 C9 1.5021(15) . ?
C9 C10 1.5049(16) . ?
C10 C26 1.4925(14) . ?
C10 C11 1.5383(16) . ?
C11 C29 1.5348(16) . ?
C11 C12 1.5574(15) . ?
C12 C13 1.5096(16) . ?
C13 C14 1.3743(15) . ?
C13 C30 1.4350(13) . ?
C14 C33 1.4401(16) . ?
C14 C15 1.5193(14) . ?
C15 C16 1.5577(15) . ?
C16 C17 1.3838(15) . ?
C16 C34 1.4610(15) . ?
C17 C37 1.4549(14) . ?
C17 C18 1.5529(16) . ?
C18 C19 1.5274(14) . ?
C19 C20 1.3607(16) . ?
C19 C38 1.4266(16) . ?
C20 C21 1.4575(14) . ?
C21 C40 1.3818(17) . ?
C21 C22 1.4567(16) . ?
C22 C23 1.4078(14) . ?
C23 C24 1.4436(16) . ?
C23 C42 1.4436(17) . ?
C24 C25 1.4024(15) . ?
C24 C44 1.4504(17) . ?
C25 C26 1.4466(16) . ?
C26 C27 1.3629(16) . ?
C27 C45 1.4544(15) . ?
C27 C28 1.4790(16) . ?
C28 C29 1.3598(14) . ?
C28 C47 1.4537(17) . ?
C29 C30 1.4421(16) . ?
C30 C31 1.3964(16) . ?
C31 C48 1.4352(14) . ?
C31 C32 1.4427(16) . ?
C32 C33 1.3850(14) . ?
C32 C50 1.4389(14) . ?
C33 C34 1.4525(16) . ?
C34 C35 1.3835(14) . ?
C35 C36 1.4351(16) . ?
C35 C51 1.4537(14) . ?
C36 C37 1.3866(16) . ?
C36 C53 1.4498(13) . ?
C37 C38 1.4649(15) . ?
C38 C39 1.4002(13) . ?
C39 C54 1.4470(16) . ?
C39 C40 1.4481(16) . ?
C40 C41 1.4571(14) . ?
C41 C42 1.3906(16) . ?
C41 C55 1.4570(17) . ?
C42 C43 1.4554(16) . ?
C43 C57 1.4036(18) . ?
C43 C44 1.4453(17) . ?
C44 C45 1.3929(16) . ?
C45 C46 1.4555(18) . ?
C46 C58 1.3929(16) . ?
C46 C47 1.4382(15) . ?
C47 C48 1.3904(17) . ?
C48 C49 1.4521(16) . ?
C49 C59 1.4026(15) . ?
C49 C50 1.4559(15) . ?
C50 C51 1.3959(16) . ?
C51 C52 1.4443(15) . ?
C52 C60 1.4062(15) . ?
C52 C53 1.4510(15) . ?
C53 C54 1.3985(16) . ?
C54 C55 1.4433(15) . ?
C55 C56 1.3950(16) . ?
C56 C60 1.4427(17) . ?
C56 C57 1.4515(17) . ?
C57 C58 1.4535(16) . ?
C58 C59 1.4549(17) . ?
C59 C60 1.4358(17) . ?
C61 C62 1.3781(18) . ?
C61 C66 1.3956(17) . ?
C62 C63 1.3929(17) . ?
C62 H62 0.9500 . ?
C63 C64 1.4075(19) . ?
C63 H63 0.9500 . ?
C64 C65 1.359(2) . ?
C65 C66 1.3990(17) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.5134(18) . ?
C68 C71 1.5158(17) . ?
C68 C70 1.5359(19) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.492(2) . ?
C72 C74 1.5009(18) . ?
C72 C75 1.523(2) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.5151(16) . ?
C76 C77 1.5315(16) . ?
C76 C79 1.5494(17) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C83 1.5112(16) . ?
C80 C82 1.5189(19) . ?
C80 C81 1.5314(17) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 O1 O2 C68 -151.17(8) . . . . ?
C6 O3 O4 C72 -146.25(8) . . . . ?
C15 O5 O6 C76 149.64(8) . . . . ?
C61 N1 C1 C9 176.04(9) . . . . ?
C61 N1 C1 C5 57.92(13) . . . . ?
C61 N1 C1 C2 -64.10(13) . . . . ?
C12 O10 C2 C1 -111.72(9) . . . . ?
C12 O10 C2 C3 110.07(9) . . . . ?
N1 C1 C2 O10 -41.24(11) . . . . ?
C9 C1 C2 O10 75.45(10) . . . . ?
C5 C1 C2 O10 -167.59(7) . . . . ?
N1 C1 C2 C12 -109.14(10) . . . . ?
C9 C1 C2 C12 7.55(13) . . . . ?
C5 C1 C2 C12 124.51(10) . . . . ?
N1 C1 C2 C3 92.42(11) . . . . ?
C9 C1 C2 C3 -150.89(9) . . . . ?
C5 C1 C2 C3 -33.93(11) . . . . ?
C4 O9 C3 O11 159.34(9) . . . . ?
C4 O9 C3 C2 43.88(11) . . . . ?
C4 O9 C3 C15 -83.03(10) . . . . ?
O10 C2 C3 O11 22.61(10) . . . . ?
C12 C2 C3 O11 85.21(10) . . . . ?
C1 C2 C3 O11 -115.17(10) . . . . ?
O10 C2 C3 O9 138.75(8) . . . . ?
C12 C2 C3 O9 -158.65(8) . . . . ?
C1 C2 C3 O9 0.97(11) . . . . ?
O10 C2 C3 C15 -100.12(9) . . . . ?
C12 C2 C3 C15 -37.52(12) . . . . ?
C1 C2 C3 C15 122.10(9) . . . . ?
C3 O9 C4 C5 -56.71(13) . . . . ?
C3 O9 C4 C18 113.65(10) . . . . ?
O9 C4 C5 C6 -164.82(9) . . . . ?
C18 C4 C5 C6 26.34(16) . . . . ?
O9 C4 C5 C1 15.02(15) . . . . ?
C18 C4 C5 C1 -153.82(10) . . . . ?
N1 C1 C5 C4 -98.25(11) . . . . ?
C9 C1 C5 C4 145.87(10) . . . . ?
C2 C1 C5 C4 27.83(12) . . . . ?
N1 C1 C5 C6 81.58(11) . . . . ?
C9 C1 C5 C6 -34.30(13) . . . . ?
C2 C1 C5 C6 -152.34(9) . . . . ?
O4 O3 C6 C7 55.65(10) . . . . ?
O4 O3 C6 C20 -60.32(10) . . . . ?
O4 O3 C6 C5 179.27(8) . . . . ?
C4 C5 C6 O3 90.48(11) . . . . ?
C1 C5 C6 O3 -89.35(10) . . . . ?
C4 C5 C6 C7 -144.60(10) . . . . ?
C1 C5 C6 C7 35.56(14) . . . . ?
C4 C5 C6 C20 -31.06(13) . . . . ?
C1 C5 C6 C20 149.11(9) . . . . ?
O3 C6 C7 C8 100.57(12) . . . . ?
C20 C6 C7 C8 -137.22(11) . . . . ?
C5 C6 C7 C8 -18.05(15) . . . . ?
O3 C6 C7 C22 -109.10(11) . . . . ?
C20 C6 C7 C22 13.11(12) . . . . ?
C5 C6 C7 C22 132.28(10) . . . . ?
C22 C7 C8 C25 3.32(17) . . . . ?
C6 C7 C8 C25 150.79(11) . . . . ?
C22 C7 C8 C9 -143.92(11) . . . . ?
C6 C7 C8 C9 3.55(18) . . . . ?
C10 O8 C9 C8 -93.54(9) . . . . ?
C10 O8 C9 C1 118.10(11) . . . . ?
C7 C8 C9 O8 -150.03(11) . . . . ?
C25 C8 C9 O8 59.86(12) . . . . ?
C7 C8 C9 C10 148.24(11) . . . . ?
C25 C8 C9 C10 -1.87(13) . . . . ?
C7 C8 C9 C1 -3.65(17) . . . . ?
C25 C8 C9 C1 -153.76(10) . . . . ?
N1 C1 C9 O8 41.19(12) . . . . ?
C5 C1 C9 O8 163.23(9) . . . . ?
C2 C1 C9 O8 -81.17(11) . . . . ?
N1 C1 C9 C8 -104.67(11) . . . . ?
C5 C1 C9 C8 17.37(14) . . . . ?
C2 C1 C9 C8 132.96(10) . . . . ?
N1 C1 C9 C10 109.57(12) . . . . ?
C5 C1 C9 C10 -128.38(11) . . . . ?
C2 C1 C9 C10 -12.79(14) . . . . ?
C9 O8 C10 C26 95.66(10) . . . . ?
C9 O8 C10 C11 -114.87(10) . . . . ?
C8 C9 C10 O8 109.28(9) . . . . ?
C1 C9 C10 O8 -100.56(11) . . . . ?
O8 C9 C10 C26 -110.70(10) . . . . ?
C8 C9 C10 C26 -1.41(12) . . . . ?
C1 C9 C10 C26 148.75(10) . . . . ?
O8 C9 C10 C11 103.73(11) . . . . ?
C8 C9 C10 C11 -146.99(10) . . . . ?
C1 C9 C10 C11 3.17(17) . . . . ?
C80 O7 C11 C29 -45.66(12) . . . . ?
C80 O7 C11 C10 -166.71(8) . . . . ?
C80 O7 C11 C12 73.32(12) . . . . ?
O8 C10 C11 O7 -42.66(10) . . . . ?
C26 C10 C11 O7 105.97(10) . . . . ?
C9 C10 C11 O7 -112.08(11) . . . . ?
O8 C10 C11 C29 -167.69(8) . . . . ?
C26 C10 C11 C29 -19.06(13) . . . . ?
C9 C10 C11 C29 122.89(10) . . . . ?
O8 C10 C11 C12 80.74(11) . . . . ?
C26 C10 C11 C12 -130.63(10) . . . . ?
C9 C10 C11 C12 11.32(14) . . . . ?
C2 O10 C12 C13 -100.43(11) . . . . ?
C2 O10 C12 C11 119.09(10) . . . . ?
C1 C2 C12 O10 105.32(10) . . . . ?
C3 C2 C12 O10 -95.70(9) . . . . ?
O10 C2 C12 C13 120.46(9) . . . . ?
C1 C2 C12 C13 -134.23(9) . . . . ?
C3 C2 C12 C13 24.76(12) . . . . ?
O10 C2 C12 C11 -97.90(11) . . . . ?
C1 C2 C12 C11 7.42(15) . . . . ?
C3 C2 C12 C11 166.41(9) . . . . ?
O7 C11 C12 O10 32.76(12) . . . . ?
C29 C11 C12 O10 159.35(8) . . . . ?
C10 C11 C12 O10 -83.93(10) . . . . ?
O7 C11 C12 C13 -115.60(10) . . . . ?
C29 C11 C12 C13 10.99(10) . . . . ?
C10 C11 C12 C13 127.71(9) . . . . ?
O7 C11 C12 C2 100.11(12) . . . . ?
C29 C11 C12 C2 -133.30(10) . . . . ?
C10 C11 C12 C2 -16.59(14) . . . . ?
O10 C12 C13 C14 68.34(14) . . . . ?
C2 C12 C13 C14 -1.12(13) . . . . ?
C11 C12 C13 C14 -149.37(9) . . . . ?
O10 C12 C13 C30 -148.11(10) . . . . ?
C2 C12 C13 C30 142.43(9) . . . . ?
C11 C12 C13 C30 -5.82(11) . . . . ?
C30 C13 C14 C33 -1.35(15) . . . . ?
C12 C13 C14 C33 139.14(10) . . . . ?
C30 C13 C14 C15 -151.18(10) . . . . ?
C12 C13 C14 C15 -10.68(15) . . . . ?
O6 O5 C15 C14 -170.31(7) . . . . ?
O6 O5 C15 C16 -63.81(9) . . . . ?
O6 O5 C15 C3 69.68(9) . . . . ?
C13 C14 C15 O5 -120.26(10) . . . . ?
C33 C14 C15 O5 86.91(9) . . . . ?
C13 C14 C15 C16 127.26(10) . . . . ?
C33 C14 C15 C16 -25.57(10) . . . . ?
C13 C14 C15 C3 -2.58(13) . . . . ?
C33 C14 C15 C3 -155.40(8) . . . . ?
O11 C3 C15 O5 18.98(11) . . . . ?
O9 C3 C15 O5 -97.01(9) . . . . ?
C2 C3 C15 O5 139.84(9) . . . . ?
O11 C3 C15 C14 -94.90(10) . . . . ?
O9 C3 C15 C14 149.11(8) . . . . ?
C2 C3 C15 C14 25.95(12) . . . . ?
O11 C3 C15 C16 146.16(8) . . . . ?
O9 C3 C15 C16 30.17(11) . . . . ?
C2 C3 C15 C16 -92.98(11) . . . . ?
O5 C15 C16 C17 116.65(12) . . . . ?
C14 C15 C16 C17 -135.41(11) . . . . ?
C3 C15 C16 C17 -10.74(16) . . . . ?
O5 C15 C16 C34 -81.46(9) . . . . ?
C14 C15 C16 C34 26.47(10) . . . . ?
C3 C15 C16 C34 151.15(8) . . . . ?
C34 C16 C17 C37 -2.44(14) . . . . ?
C15 C16 C17 C37 157.91(10) . . . . ?
C34 C16 C17 C18 -155.91(9) . . . . ?
C15 C16 C17 C18 4.44(17) . . . . ?
O2 O1 C18 C4 67.09(10) . . . . ?
O2 O1 C18 C19 -63.05(10) . . . . ?
O2 O1 C18 C17 -172.68(7) . . . . ?
C5 C4 C18 O1 -135.41(11) . . . . ?
O9 C4 C18 O1 54.76(12) . . . . ?
C5 C4 C18 C19 -3.88(15) . . . . ?
O9 C4 C18 C19 -173.71(8) . . . . ?
C5 C4 C18 C17 106.38(12) . . . . ?
O9 C4 C18 C17 -63.45(10) . . . . ?
C16 C17 C18 O1 -106.23(11) . . . . ?
C37 C17 C18 O1 97.94(9) . . . . ?
C16 C17 C18 C4 17.44(13) . . . . ?
C37 C17 C18 C4 -138.39(8) . . . . ?
C16 C17 C18 C19 134.69(10) . . . . ?
C37 C17 C18 C19 -21.14(10) . . . . ?
O1 C18 C19 C20 119.53(11) . . . . ?
C4 C18 C19 C20 -12.17(14) . . . . ?
C17 C18 C19 C20 -127.83(10) . . . . ?
O1 C18 C19 C38 -91.04(11) . . . . ?
C4 C18 C19 C38 137.27(9) . . . . ?
C17 C18 C19 C38 21.60(10) . . . . ?
C38 C19 C20 C21 4.58(15) . . . . ?
C18 C19 C20 C21 150.94(10) . . . . ?
C38 C19 C20 C6 -141.77(10) . . . . ?
C18 C19 C20 C6 4.59(16) . . . . ?
O3 C6 C20 C19 -99.51(12) . . . . ?
C7 C6 C20 C19 136.92(10) . . . . ?
C5 C6 C20 C19 16.55(14) . . . . ?
O3 C6 C20 C21 111.63(9) . . . . ?
C7 C6 C20 C21 -11.94(11) . . . . ?
C5 C6 C20 C21 -132.32(9) . . . . ?
C19 C20 C21 C40 0.51(15) . . . . ?
C6 C20 C21 C40 151.21(10) . . . . ?
C19 C20 C21 C22 -143.93(10) . . . . ?
C6 C20 C21 C22 6.77(12) . . . . ?
C8 C7 C22 C23 -3.47(17) . . . . ?
C6 C7 C22 C23 -154.30(11) . . . . ?
C8 C7 C22 C21 141.00(11) . . . . ?
C6 C7 C22 C21 -9.83(13) . . . . ?
C40 C21 C22 C23 2.17(15) . . . . ?
C20 C21 C22 C23 147.11(10) . . . . ?
C40 C21 C22 C7 -143.17(10) . . . . ?
C20 C21 C22 C7 1.77(12) . . . . ?
C7 C22 C23 C24 1.59(17) . . . . ?
C21 C22 C23 C24 -139.41(11) . . . . ?
C7 C22 C23 C42 137.75(11) . . . . ?
C21 C22 C23 C42 -3.25(15) . . . . ?
C22 C23 C24 C25 0.30(16) . . . . ?
C42 C23 C24 C25 -140.33(11) . . . . ?
C22 C23 C24 C44 142.64(10) . . . . ?
C42 C23 C24 C44 2.02(11) . . . . ?
C23 C24 C25 C8 -0.41(17) . . . . ?
C44 C24 C25 C8 -138.12(11) . . . . ?
C23 C24 C25 C26 141.09(11) . . . . ?
C44 C24 C25 C26 3.37(15) . . . . ?
C7 C8 C25 C24 -1.43(17) . . . . ?
C9 C8 C25 C24 149.95(11) . . . . ?
C7 C8 C25 C26 -146.81(11) . . . . ?
C9 C8 C25 C26 4.57(13) . . . . ?
C24 C25 C26 C27 -3.67(16) . . . . ?
C8 C25 C26 C27 141.69(11) . . . . ?
C24 C25 C26 C10 -150.78(10) . . . . ?
C8 C25 C26 C10 -5.42(13) . . . . ?
O8 C10 C26 C27 154.50(10) . . . . ?
C9 C10 C26 C27 -141.72(11) . . . . ?
C11 C10 C26 C27 5.70(16) . . . . ?
O8 C10 C26 C25 -59.59(12) . . . . ?
C9 C10 C26 C25 4.19(13) . . . . ?
C11 C10 C26 C25 151.61(10) . . . . ?
C25 C26 C27 C45 1.37(16) . . . . ?
C10 C26 C27 C45 143.62(11) . . . . ?
C25 C26 C27 C28 -136.93(10) . . . . ?
C10 C26 C27 C28 5.32(16) . . . . ?
C26 C27 C28 C29 -0.21(16) . . . . ?
C45 C27 C28 C29 -143.12(10) . . . . ?
C26 C27 C28 C47 141.97(10) . . . . ?
C45 C27 C28 C47 -0.94(11) . . . . ?
C47 C28 C29 C30 -1.13(15) . . . . ?
C27 C28 C29 C30 135.62(11) . . . . ?
C47 C28 C29 C11 -153.49(10) . . . . ?
C27 C28 C29 C11 -16.74(16) . . . . ?
O7 C11 C29 C28 -92.24(12) . . . . ?
C10 C11 C29 C28 25.47(14) . . . . ?
C12 C11 C29 C28 141.98(10) . . . . ?
O7 C11 C29 C30 113.00(10) . . . . ?
C10 C11 C29 C30 -129.29(9) . . . . ?
C12 C11 C29 C30 -12.78(11) . . . . ?
C14 C13 C30 C31 -4.27(15) . . . . ?
C12 C13 C30 C31 -150.30(10) . . . . ?
C14 C13 C30 C29 143.59(10) . . . . ?
C12 C13 C30 C29 -2.44(11) . . . . ?
C28 C29 C30 C31 3.34(15) . . . . ?
C11 C29 C30 C31 159.20(9) . . . . ?
C28 C29 C30 C13 -145.85(10) . . . . ?
C11 C29 C30 C13 10.01(12) . . . . ?
C13 C30 C31 C48 142.48(10) . . . . ?
C29 C30 C31 C48 -2.63(15) . . . . ?
C13 C30 C31 C32 4.61(16) . . . . ?
C29 C30 C31 C32 -140.50(10) . . . . ?
C30 C31 C32 C33 0.75(15) . . . . ?
C48 C31 C32 C33 -141.83(10) . . . . ?
C30 C31 C32 C50 142.88(10) . . . . ?
C48 C31 C32 C50 0.30(12) . . . . ?
C50 C32 C33 C14 -143.49(11) . . . . ?
C31 C32 C33 C14 -6.32(15) . . . . ?
C50 C32 C33 C34 -1.71(16) . . . . ?
C31 C32 C33 C34 135.46(11) . . . . ?
C13 C14 C33 C32 6.77(16) . . . . ?
C15 C14 C33 C32 161.10(10) . . . . ?
C13 C14 C33 C34 -138.75(10) . . . . ?
C15 C14 C33 C34 15.58(11) . . . . ?
C32 C33 C34 C35 4.10(16) . . . . ?
C14 C33 C34 C35 150.45(10) . . . . ?
C32 C33 C34 C16 -144.02(10) . . . . ?
C14 C33 C34 C16 2.33(11) . . . . ?
C17 C16 C34 C35 0.42(15) . . . . ?
C15 C16 C34 C35 -165.09(9) . . . . ?
C17 C16 C34 C33 146.85(9) . . . . ?
C15 C16 C34 C33 -18.66(10) . . . . ?
C33 C34 C35 C36 -142.29(10) . . . . ?
C16 C34 C35 C36 0.84(15) . . . . ?
C33 C34 C35 C51 -3.93(16) . . . . ?
C16 C34 C35 C51 139.20(11) . . . . ?
C34 C35 C36 C37 0.04(15) . . . . ?
C51 C35 C36 C37 -143.37(10) . . . . ?
C34 C35 C36 C53 142.14(10) . . . . ?
C51 C35 C36 C53 -1.27(13) . . . . ?
C35 C36 C37 C17 -2.18(15) . . . . ?
C53 C36 C37 C17 -139.70(10) . . . . ?
C35 C36 C37 C38 142.46(10) . . . . ?
C53 C36 C37 C38 4.94(15) . . . . ?
C16 C17 C37 C36 3.46(15) . . . . ?
C18 C17 C37 C36 162.13(9) . . . . ?
C16 C17 C37 C38 -144.54(9) . . . . ?
C18 C17 C37 C38 14.13(11) . . . . ?
C20 C19 C38 C39 -7.17(15) . . . . ?
C18 C19 C38 C39 -157.02(9) . . . . ?
C20 C19 C38 C37 135.61(10) . . . . ?
C18 C19 C38 C37 -14.25(11) . . . . ?
C36 C37 C38 C39 -5.55(15) . . . . ?
C17 C37 C38 C39 143.56(10) . . . . ?
C36 C37 C38 C19 -149.33(10) . . . . ?
C17 C37 C38 C19 -0.22(11) . . . . ?
C19 C38 C39 C54 141.04(11) . . . . ?
C37 C38 C39 C54 2.30(15) . . . . ?
C19 C38 C39 C40 4.38(15) . . . . ?
C37 C38 C39 C40 -134.35(11) . . . . ?
C22 C21 C40 C39 136.70(11) . . . . ?
C20 C21 C40 C39 -3.15(15) . . . . ?
C22 C21 C40 C41 0.18(16) . . . . ?
C20 C21 C40 C41 -139.67(11) . . . . ?
C38 C39 C40 C21 0.69(15) . . . . ?
C54 C39 C40 C21 -140.87(10) . . . . ?
C38 C39 C40 C41 142.13(10) . . . . ?
C54 C39 C40 C41 0.58(11) . . . . ?
C21 C40 C41 C42 -1.42(16) . . . . ?
C39 C40 C41 C42 -142.30(10) . . . . ?
C21 C40 C41 C55 140.47(10) . . . . ?
C39 C40 C41 C55 -0.41(12) . . . . ?
C40 C41 C42 C23 0.32(16) . . . . ?
C55 C41 C42 C23 -137.12(11) . . . . ?
C40 C41 C42 C43 138.85(10) . . . . ?
C55 C41 C42 C43 1.40(14) . . . . ?
C22 C23 C42 C41 2.04(16) . . . . ?
C24 C23 C42 C41 141.82(10) . . . . ?
C22 C23 C42 C43 -140.95(10) . . . . ?
C24 C23 C42 C43 -1.17(11) . . . . ?
C41 C42 C43 C57 -0.19(14) . . . . ?
C23 C42 C43 C57 143.17(10) . . . . ?
C41 C42 C43 C44 -143.49(10) . . . . ?
C23 C42 C43 C44 -0.14(11) . . . . ?
C57 C43 C44 C45 -1.37(14) . . . . ?
C42 C43 C44 C45 141.62(10) . . . . ?
C57 C43 C44 C24 -141.60(10) . . . . ?
C42 C43 C44 C24 1.38(11) . . . . ?
C25 C24 C44 C45 -0.81(15) . . . . ?
C23 C24 C44 C45 -143.15(10) . . . . ?
C25 C24 C44 C43 140.25(10) . . . . ?
C23 C24 C44 C43 -2.09(11) . . . . ?
C43 C44 C45 C27 -137.81(11) . . . . ?
C24 C44 C45 C27 -1.48(16) . . . . ?
C43 C44 C45 C46 1.17(14) . . . . ?
C24 C44 C45 C46 137.50(10) . . . . ?
C26 C27 C45 C44 1.20(16) . . . . ?
C28 C27 C45 C44 143.75(10) . . . . ?
C26 C27 C45 C46 -141.96(10) . . . . ?
C28 C27 C45 C46 0.58(11) . . . . ?
C44 C45 C46 C58 -0.69(14) . . . . ?
C27 C45 C46 C58 143.06(10) . . . . ?
C44 C45 C46 C47 -143.74(9) . . . . ?
C27 C45 C46 C47 0.01(12) . . . . ?
C58 C46 C47 C48 -0.01(16) . . . . ?
C45 C46 C47 C48 143.17(10) . . . . ?
C58 C46 C47 C28 -143.79(10) . . . . ?
C45 C46 C47 C28 -0.61(12) . . . . ?
C29 C28 C47 C48 -1.81(15) . . . . ?
C27 C28 C47 C48 -143.52(10) . . . . ?
C29 C28 C47 C46 142.66(10) . . . . ?
C27 C28 C47 C46 0.96(11) . . . . ?
C46 C47 C48 C31 -137.88(11) . . . . ?
C28 C47 C48 C31 2.50(15) . . . . ?
C46 C47 C48 C49 -0.03(15) . . . . ?
C28 C47 C48 C49 140.35(10) . . . . ?
C30 C31 C48 C47 -0.28(16) . . . . ?
C32 C31 C48 C47 141.54(10) . . . . ?
C30 C31 C48 C49 -142.35(10) . . . . ?
C32 C31 C48 C49 -0.52(13) . . . . ?
C47 C48 C49 C59 -0.07(15) . . . . ?
C31 C48 C49 C59 142.10(10) . . . . ?
C47 C48 C49 C50 -141.62(10) . . . . ?
C31 C48 C49 C50 0.55(13) . . . . ?
C33 C32 C50 C51 -0.89(17) . . . . ?
C31 C32 C50 C51 -141.71(11) . . . . ?
C33 C32 C50 C49 140.86(11) . . . . ?
C31 C32 C50 C49 0.05(12) . . . . ?
C59 C49 C50 C51 -0.29(16) . . . . ?
C48 C49 C50 C51 141.52(10) . . . . ?
C59 C49 C50 C32 -142.18(11) . . . . ?
C48 C49 C50 C32 -0.36(12) . . . . ?
C32 C50 C51 C52 138.21(11) . . . . ?
C49 C50 C51 C52 0.83(16) . . . . ?
C32 C50 C51 C35 1.11(16) . . . . ?
C49 C50 C51 C35 -136.27(11) . . . . ?
C34 C35 C51 C50 1.36(16) . . . . ?
C36 C35 C51 C50 143.70(11) . . . . ?
C34 C35 C51 C52 -140.62(11) . . . . ?
C36 C35 C51 C52 1.72(13) . . . . ?
C50 C51 C52 C60 -1.09(16) . . . . ?
C35 C51 C52 C60 140.10(11) . . . . ?
C50 C51 C52 C53 -142.70(11) . . . . ?
C35 C51 C52 C53 -1.51(13) . . . . ?
C37 C36 C53 C54 -1.08(16) . . . . ?
C35 C36 C53 C54 -142.23(11) . . . . ?
C37 C36 C53 C52 141.49(10) . . . . ?
C35 C36 C53 C52 0.34(13) . . . . ?
C60 C52 C53 C54 1.37(16) . . . . ?
C51 C52 C53 C54 143.03(10) . . . . ?
C60 C52 C53 C36 -140.93(10) . . . . ?
C51 C52 C53 C36 0.73(13) . . . . ?
C36 C53 C54 C55 136.47(11) . . . . ?
C52 C53 C54 C55 -1.23(16) . . . . ?
C36 C53 C54 C39 -2.20(16) . . . . ?
C52 C53 C54 C39 -139.90(10) . . . . ?
C38 C39 C54 C53 1.52(16) . . . . ?
C40 C39 C54 C53 142.09(10) . . . . ?
C38 C39 C54 C55 -141.11(10) . . . . ?
C40 C39 C54 C55 -0.54(12) . . . . ?
C53 C54 C55 C56 0.80(16) . . . . ?
C39 C54 C55 C56 143.56(10) . . . . ?
C53 C54 C55 C41 -142.48(10) . . . . ?
C39 C54 C55 C41 0.28(12) . . . . ?
C42 C41 C55 C56 -1.38(14) . . . . ?
C40 C41 C55 C56 -143.04(10) . . . . ?
C42 C41 C55 C54 141.74(10) . . . . ?
C40 C41 C55 C54 0.08(12) . . . . ?
C54 C55 C56 C60 -0.49(16) . . . . ?
C41 C55 C56 C60 137.96(11) . . . . ?
C54 C55 C56 C57 -138.33(11) . . . . ?
C41 C55 C56 C57 0.12(14) . . . . ?
C44 C43 C57 C56 137.57(10) . . . . ?
C42 C43 C57 C56 -1.09(15) . . . . ?
C44 C43 C57 C58 1.03(14) . . . . ?
C42 C43 C57 C58 -137.63(10) . . . . ?
C55 C56 C57 C43 1.11(15) . . . . ?
C60 C56 C57 C43 -141.42(10) . . . . ?
C55 C56 C57 C58 142.03(10) . . . . ?
C60 C56 C57 C58 -0.51(11) . . . . ?
C47 C46 C58 C57 139.14(10) . . . . ?
C45 C46 C58 C57 0.37(14) . . . . ?
C47 C46 C58 C59 0.15(16) . . . . ?
C45 C46 C58 C59 -138.62(10) . . . . ?
C43 C57 C58 C46 -0.55(14) . . . . ?
C56 C57 C58 C46 -142.05(10) . . . . ?
C43 C57 C58 C59 142.94(9) . . . . ?
C56 C57 C58 C59 1.45(11) . . . . ?
C48 C49 C59 C60 -136.86(11) . . . . ?
C50 C49 C59 C60 0.00(17) . . . . ?
C48 C49 C59 C58 0.20(15) . . . . ?
C50 C49 C59 C58 137.06(11) . . . . ?
C46 C58 C59 C49 -0.25(15) . . . . ?
C57 C58 C59 C49 -143.70(10) . . . . ?
C46 C58 C59 C60 141.61(10) . . . . ?
C57 C58 C59 C60 -1.85(11) . . . . ?
C51 C52 C60 C59 0.78(16) . . . . ?
C53 C52 C60 C59 138.06(11) . . . . ?
C51 C52 C60 C56 -138.32(11) . . . . ?
C53 C52 C60 C56 -1.04(16) . . . . ?
C49 C59 C60 C52 -0.25(17) . . . . ?
C58 C59 C60 C52 -141.55(11) . . . . ?
C49 C59 C60 C56 142.84(11) . . . . ?
C58 C59 C60 C56 1.54(11) . . . . ?
C55 C56 C60 C52 0.62(16) . . . . ?
C57 C56 C60 C52 142.63(10) . . . . ?
C55 C56 C60 C59 -142.65(10) . . . . ?
C57 C56 C60 C59 -0.64(11) . . . . ?
C1 N1 C61 C62 -89.86(14) . . . . ?
C1 N1 C61 C66 94.76(14) . . . . ?
C66 C61 C62 C63 0.6(2) . . . . ?
N1 C61 C62 C63 -174.88(12) . . . . ?
C61 C62 C63 C64 -0.6(2) . . . . ?
C67 O12 C64 C65 -179.78(14) . . . . ?
C67 O12 C64 C63 1.4(2) . . . . ?
C62 C63 C64 C65 1.3(2) . . . . ?
C62 C63 C64 O12 -179.83(13) . . . . ?
O12 C64 C65 C66 178.94(13) . . . . ?
C63 C64 C65 C66 -2.1(2) . . . . ?
C62 C61 C66 C65 -1.39(19) . . . . ?
N1 C61 C66 C65 174.04(12) . . . . ?
C64 C65 C66 C61 2.2(2) . . . . ?
O1 O2 C68 C69 -66.49(11) . . . . ?
O1 O2 C68 C71 56.86(11) . . . . ?
O1 O2 C68 C70 175.62(8) . . . . ?
O3 O4 C72 C73 59.61(11) . . . . ?
O3 O4 C72 C74 -64.38(12) . . . . ?
O3 O4 C72 C75 177.89(9) . . . . ?
O5 O6 C76 C78 65.58(10) . . . . ?
O5 O6 C76 C77 -175.63(7) . . . . ?
O5 O6 C76 C79 -57.62(10) . . . . ?
C11 O7 C80 C83 -61.89(12) . . . . ?
C11 O7 C80 C82 179.92(8) . . . . ?
C11 O7 C80 C81 62.78(13) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.013 0.000 913.2 126.8
2 0.000 -0.017 0.500 913.1 126.8
3 0.458 0.247 0.366 24.4 0.9
4 0.458 0.252 0.866 24.5 0.7
5 0.542 0.747 0.134 24.5 1.2
6 0.542 0.752 0.634 24.4 1.0
