#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/44/1514416.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_1514416
loop_
_publ_author_name
'Yu, Yuming'
'Shi, Lijun'
'Yang, Dazhi'
'Gan, Liangbing'
_publ_section_title
;
 Molecular containers with a dynamic orifice: open-cage fullerenes capable
 of encapsulating either H2O or H2 under mild conditions
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              814
_journal_paper_doi               10.1039/c2sc21760k
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         '2(C76 H26 I N O10), C7 H8'
_chemical_formula_sum            'C159 H60 I2 N2 O20'
_chemical_formula_weight         2571.89
_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                97.570(11)
_cell_angle_beta                 102.490(12)
_cell_angle_gamma                113.570(8)
_cell_formula_units_Z            1
_cell_length_a                   11.5690(13)
_cell_length_b                   12.6230(15)
_cell_length_c                   20.413(3)
_cell_measurement_reflns_used    6712
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.82
_cell_volume                     2587.1(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39780
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.9149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.307
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         9444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.307
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0101P)²+9.1924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                8647
_reflns_number_total             9444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21760k.txt
_cod_data_source_block           a
_cod_original_cell_volume        2587.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514416
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
I1 I 0.66470(4) 0.85000(4) 0.33956(2) 0.03955(14) Uani 1 1 d .
O1 O 0.5677(4) 0.6467(4) 0.1876(2) 0.0425(12) Uani 1 1 d .
O2 O 0.2692(5) 0.5036(4) 0.0814(2) 0.0419(11) Uani 1 1 d .
O3 O 0.3939(5) 0.4047(4) 0.1957(2) 0.0426(12) Uani 1 1 d .
O4 O 0.5137(4) 0.6253(4) 0.4064(2) 0.0386(11) Uani 1 1 d .
O5 O 0.5554(6) 0.4694(5) 0.3752(3) 0.0681(17) Uani 1 1 d .
O6 O 0.4255(4) 0.9186(4) 0.3382(2) 0.0335(10) Uani 1 1 d .
O7 O 0.3888(4) 0.9749(4) 0.3924(2) 0.0416(12) Uani 1 1 d .
O8 O 0.1940(4) 0.8064(3) 0.1013(2) 0.0305(10) Uani 1 1 d .
O9 O 0.2753(4) 0.9291(4) 0.1440(2) 0.0335(10) Uani 1 1 d .
O10 O 0.4294(4) 0.6031(3) 0.2890(2) 0.0291(9) Uani 1 1 d .
N1 N 0.4253(5) 0.7537(4) 0.0931(3) 0.0308(12) Uani 1 1 d .
C1 C 0.4739(6) 0.7149(5) 0.2709(3) 0.0286(14) Uani 1 1 d .
C2 C 0.4996(6) 0.6911(5) 0.2005(3) 0.0301(14) Uani 1 1 d .
C3 C 0.4135(6) 0.7280(5) 0.1502(3) 0.0281(14) Uani 1 1 d .
C4 C 0.3161(6) 0.7370(5) 0.1849(3) 0.0239(13) Uani 1 1 d .
C5 C 0.3641(5) 0.7516(5) 0.2536(3) 0.0258(13) Uani 1 1 d .
C6 C 0.1844(6) 0.7349(5) 0.1501(3) 0.0264(13) Uani 1 1 d .
C7 C 0.1277(6) 0.7707(5) 0.2058(3) 0.0294(14) Uani 1 1 d .
C8 C 0.1868(6) 0.8011(5) 0.2751(3) 0.0262(13) Uani 1 1 d .
C9 C 0.3179(6) 0.8020(5) 0.3079(3) 0.0269(13) Uani 1 1 d .
C10 C 0.2797(6) 1.0067(5) 0.0971(3) 0.0332(15) Uani 1 1 d .
C11 C 0.3490(7) 1.1274(6) 0.1482(4) 0.051(2) Uani 1 1 d .
H11A H 0.4384 1.1415 0.1730 0.076 Uiso 1 1 calc R
H11B H 0.2994 1.1291 0.1813 0.076 Uiso 1 1 calc R
H11C H 0.3540 1.1896 0.1233 0.076 Uiso 1 1 calc R
C12 C 0.3615(7) 0.9959(6) 0.0509(3) 0.0440(18) Uani 1 1 d .
H12A H 0.3149 0.9174 0.0182 0.066 Uiso 1 1 calc R
H12B H 0.4466 1.0052 0.0791 0.066 Uiso 1 1 calc R
H12C H 0.3762 1.0581 0.0252 0.066 Uiso 1 1 calc R
C13 C 0.1415(6) 0.9831(6) 0.0576(4) 0.0428(17) Uani 1 1 d .
H13A H 0.0986 0.9053 0.0244 0.064 Uiso 1 1 calc R
H13B H 0.1462 1.0454 0.0328 0.064 Uiso 1 1 calc R
H13C H 0.0904 0.9834 0.0901 0.064 Uiso 1 1 calc R
C14 C 0.4648(7) 1.1032(6) 0.4033(4) 0.0461(18) Uani 1 1 d .
C15 C 0.4210(9) 1.1497(8) 0.4613(5) 0.084(3) Uani 1 1 d .
H15A H 0.4484 1.1235 0.5025 0.126 Uiso 1 1 calc R
H15B H 0.3247 1.1186 0.4466 0.126 Uiso 1 1 calc R
H15C H 0.4617 1.2370 0.4721 0.126 Uiso 1 1 calc R
C16 C 0.6108(7) 1.1382(7) 0.4284(4) 0.063(2) Uani 1 1 d .
H16A H 0.6388 1.1098 0.3905 0.094 Uiso 1 1 calc R
H16B H 0.6285 1.1023 0.4668 0.094 Uiso 1 1 calc R
H16C H 0.6598 1.2251 0.4442 0.094 Uiso 1 1 calc R
C17 C 0.4292(9) 1.1405(7) 0.3386(5) 0.073(3) Uani 1 1 d .
H17A H 0.4617 1.1095 0.3037 0.109 Uiso 1 1 calc R
H17B H 0.4696 1.2277 0.3483 0.109 Uiso 1 1 calc R
H17C H 0.3330 1.1088 0.3211 0.109 Uiso 1 1 calc R
C18 C 0.3953(6) 0.5826(6) 0.3496(3) 0.0315(14) Uani 1 1 d .
C19 C 0.5891(7) 0.5640(7) 0.4111(4) 0.0435(18) Uani 1 1 d .
C20 C 0.7163(7) 0.6389(8) 0.4657(4) 0.060(2) Uani 1 1 d .
H20A H 0.7712 0.5963 0.4698 0.089 Uiso 1 1 calc R
H20B H 0.6994 0.6560 0.5099 0.089 Uiso 1 1 calc R
H20C H 0.7624 0.7139 0.4533 0.089 Uiso 1 1 calc R
C21 C 0.2901(7) 0.3628(6) 0.2075(3) 0.0378(16) Uani 1 1 d .
C22 C 0.1605(7) 0.4571(5) 0.0872(3) 0.0321(15) Uani 1 1 d .
C23 C 0.5371(6) 0.7555(5) 0.0736(3) 0.0311(14) Uani 1 1 d .
C24 C 0.5190(6) 0.6697(6) 0.0178(3) 0.0351(15) Uani 1 1 d .
H24A H 0.4331 0.6087 -0.0066 0.042 Uiso 1 1 calc R
C25 C 0.6271(7) 0.6733(6) -0.0021(3) 0.0389(16) Uani 1 1 d .
H25A H 0.6148 0.6150 -0.0409 0.047 Uiso 1 1 calc R
C26 C 0.7520(7) 0.7601(6) 0.0334(4) 0.0413(17) Uani 1 1 d .
H26A H 0.8257 0.7612 0.0196 0.050 Uiso 1 1 calc R
C27 C 0.7701(7) 0.8458(7) 0.0892(4) 0.0472(18) Uani 1 1 d .
H27A H 0.8565 0.9055 0.1141 0.057 Uiso 1 1 calc R
C28 C 0.6620(7) 0.8448(6) 0.1089(4) 0.0439(17) Uani 1 1 d .
H28A H 0.6740 0.9052 0.1464 0.053 Uiso 1 1 calc R
C29 C 0.1076(6) 0.7757(5) 0.3222(3) 0.0327(15) Uani 1 1 d .
C30 C 0.1682(6) 0.7341(6) 0.3757(3) 0.0327(15) Uani 1 1 d .
C31 C 0.0910(6) 0.6557(6) 0.4069(3) 0.0369(16) Uani 1 1 d .
C32 C 0.1227(7) 0.5619(6) 0.4237(3) 0.0383(16) Uani 1 1 d .
C33 C 0.2289(6) 0.5538(6) 0.4071(3) 0.0342(15) Uani 1 1 d .
C34 C 0.2211(6) 0.4377(6) 0.3802(3) 0.0374(16) Uani 1 1 d .
C35 C 0.3033(6) 0.4485(6) 0.3357(3) 0.0345(15) Uani 1 1 d .
C36 C 0.2611(7) 0.3594(6) 0.2774(3) 0.0377(16) Uani 1 1 d .
C37 C 0.1528(7) 0.2971(5) 0.1559(3) 0.0373(16) Uani 1 1 d .
C38 C 0.0970(6) 0.3359(5) 0.1032(3) 0.0338(15) Uani 1 1 d .
C39 C 0.0558(6) 0.5021(6) 0.0821(3) 0.0322(15) Uani 1 1 d .
C40 C 0.0637(6) 0.6125(5) 0.1086(3) 0.0280(14) Uani 1 1 d .
C41 C -0.0517(6) 0.6186(6) 0.1201(3) 0.0311(14) Uani 1 1 d .
C42 C -0.0139(6) 0.7128(5) 0.1808(3) 0.0311(14) Uani 1 1 d .
C43 C -0.0924(6) 0.6986(6) 0.2253(3) 0.0371(16) Uani 1 1 d .
C44 C -0.0280(6) 0.7325(6) 0.2987(3) 0.0364(16) Uani 1 1 d .
C45 C -0.1097(7) 0.6446(6) 0.3291(4) 0.0413(17) Uani 1 1 d .
C46 C -0.0513(7) 0.6088(7) 0.3833(3) 0.0429(18) Uani 1 1 d .
C47 C -0.1073(7) 0.4841(7) 0.3851(3) 0.0435(18) Uani 1 1 d .
C48 C 0.0007(7) 0.4549(7) 0.4109(3) 0.0440(18) Uani 1 1 d .
C49 C -0.0076(7) 0.3443(7) 0.3851(4) 0.0447(18) Uani 1 1 d .
C50 C 0.1053(7) 0.3362(6) 0.3701(3) 0.0397(16) Uani 1 1 d .
C51 C 0.0593(7) 0.2426(6) 0.3083(4) 0.0416(17) Uani 1 1 d .
C52 C 0.1347(7) 0.2575(6) 0.2628(3) 0.0401(17) Uani 1 1 d .
C53 C 0.0677(7) 0.2204(6) 0.1890(4) 0.0410(17) Uani 1 1 d .
C54 C -0.0683(8) 0.1749(6) 0.1652(4) 0.0457(18) Uani 1 1 d .
C55 C -0.1262(7) 0.2142(6) 0.1098(3) 0.0427(18) Uani 1 1 d .
C56 C -0.0425(7) 0.2988(5) 0.0835(3) 0.0376(16) Uani 1 1 d .
C57 C -0.0681(6) 0.3972(6) 0.0689(3) 0.0349(15) Uani 1 1 d .
C58 C -0.1795(6) 0.4028(6) 0.0775(3) 0.0379(16) Uani 1 1 d .
C59 C -0.1714(6) 0.5177(6) 0.1046(3) 0.0353(16) Uani 1 1 d .
C60 C -0.2540(6) 0.5021(6) 0.1506(4) 0.0412(17) Uani 1 1 d .
C61 C -0.2133(6) 0.5904(6) 0.2104(4) 0.0413(17) Uani 1 1 d .
C62 C -0.2259(6) 0.5569(7) 0.2746(4) 0.0408(17) Uani 1 1 d .
C63 C -0.2794(6) 0.4382(7) 0.2762(4) 0.0464(19) Uani 1 1 d .
C64 C -0.2199(7) 0.4006(7) 0.3329(4) 0.0477(19) Uani 1 1 d .
C65 C -0.2271(7) 0.2842(7) 0.3055(4) 0.0481(19) Uani 1 1 d .
C66 C -0.1239(7) 0.2581(6) 0.3315(4) 0.0479(19) Uani 1 1 d .
C67 C -0.0834(7) 0.1934(6) 0.2844(4) 0.0451(18) Uani 1 1 d .
C68 C 0.2836(6) 0.7287(5) 0.3616(3) 0.0277(14) Uani 1 1 d .
C69 C -0.1456(7) 0.1604(6) 0.2138(4) 0.0493(19) Uani 1 1 d .
C70 C -0.2521(7) 0.1898(6) 0.1870(4) 0.050(2) Uani 1 1 d .
C71 C -0.2388(7) 0.2231(6) 0.1221(4) 0.0454(18) Uani 1 1 d .
C72 C -0.2674(6) 0.3159(7) 0.1057(3) 0.0446(18) Uani 1 1 d .
C73 C 0.3137(6) 0.6401(5) 0.3765(3) 0.0308(14) Uani 1 1 d .
C74 C -0.3114(6) 0.3776(7) 0.1519(4) 0.0450(18) Uani 1 1 d .
C75 C -0.2932(6) 0.2511(7) 0.2318(4) 0.052(2) Uani 1 1 d .
C76 C -0.3232(6) 0.3467(7) 0.2142(4) 0.048(2) Uani 1 1 d .
C77 C 0.946(2) -0.0258(17) 0.6197(11) 0.089(7) Uani 0.50 1 d P
H77A H 0.8951 0.0170 0.6294 0.134 Uiso 0.50 1 calc PR
H77B H 1.0293 0.0060 0.6571 0.134 Uiso 0.50 1 calc PR
H77C H 0.8953 -0.1108 0.6163 0.134 Uiso 0.50 1 calc PR
C78 C 0.9724(8) -0.0118(8) 0.5598(5) 0.065(3) Uani 1 1 d .
H78A H 0.9541 -0.0191 0.6032 0.078 Uiso 0.50 1 d PR
C79 C 0.9278(8) 0.0518(8) 0.5225(6) 0.068(3) Uani 1 1 d .
H79A H 0.8767 0.0867 0.5384 0.081 Uiso 1 1 calc R
C80 C 0.9554(9) 0.0658(8) 0.4632(5) 0.071(3) Uani 1 1 d .
H80A H 0.9261 0.1121 0.4371 0.085 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'
I I -0.4742 1.8119 '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
C19 O4 C18 120.0(5) . .
C9 O6 O7 106.1(4) . .
C14 O7 O6 106.4(4) . .
C6 O8 O9 104.0(4) . .
C10 O9 O8 106.2(4) . .
C18 O10 C1 125.5(4) . .
C3 N1 C23 117.5(5) . .
O10 C1 C5 111.2(5) . .
O10 C1 C2 105.6(5) . .
C5 C1 C2 102.9(5) . .
O10 C1 I1 114.1(4) . .
C5 C1 I1 117.2(4) . .
C2 C1 I1 104.3(4) . .
O1 C2 C3 127.0(6) . .
O1 C2 C1 126.5(6) . .
C3 C2 C1 106.5(5) . .
N1 C3 C4 126.3(6) . .
N1 C3 C2 128.7(6) . .
C4 C3 C2 104.8(5) . .
C5 C4 C3 109.3(5) . .
C5 C4 C6 124.3(5) . .
C3 C4 C6 126.4(5) . .
C4 C5 C9 124.7(5) . .
C4 C5 C1 112.3(5) . .
C9 C5 C1 123.0(5) . .
O8 C6 C4 112.6(5) . .
O8 C6 C7 112.2(5) . .
C4 C6 C7 109.3(5) . .
O8 C6 C40 103.3(4) . .
C4 C6 C40 119.3(5) . .
C7 C6 C40 99.4(4) . .
C8 C7 C42 118.7(6) . .
C8 C7 C6 125.1(5) . .
C42 C7 C6 109.6(5) . .
C7 C8 C29 120.1(5) . .
C7 C8 C9 124.2(5) . .
C29 C8 C9 108.8(5) . .
O6 C9 C5 102.3(4) . .
O6 C9 C8 114.7(5) . .
C5 C9 C8 110.3(5) . .
O6 C9 C68 113.0(4) . .
C5 C9 C68 115.7(5) . .
C8 C9 C68 101.4(5) . .
O9 C10 C12 110.4(5) . .
O9 C10 C13 110.6(5) . .
C12 C10 C13 113.3(6) . .
O9 C10 C11 100.5(5) . .
C12 C10 C11 110.8(6) . .
C13 C10 C11 110.5(6) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O7 C14 C17 110.1(6) . .
O7 C14 C16 110.3(6) . .
C17 C14 C16 111.8(7) . .
O7 C14 C15 101.0(6) . .
C17 C14 C15 113.3(7) . .
C16 C14 C15 109.9(6) . .
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 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O10 C18 O4 109.2(5) . .
O10 C18 C35 107.6(5) . .
O4 C18 C35 114.3(5) . .
O10 C18 C73 119.9(5) . .
O4 C18 C73 104.0(5) . .
C35 C18 C73 101.9(5) . .
O5 C19 O4 123.6(7) . .
O5 C19 C20 127.9(7) . .
O4 C19 C20 108.5(7) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 C37 127.9(6) . .
O3 C21 C36 129.4(6) . .
C37 C21 C36 102.6(6) . .
O2 C22 C39 129.8(6) . .
O2 C22 C38 126.1(6) . .
C39 C22 C38 104.1(5) . .
C24 C23 C28 120.3(6) . .
C24 C23 N1 119.5(6) . .
C28 C23 N1 120.2(6) . .
C23 C24 C25 119.4(6) . .
C23 C24 H24A 120.3 . .
C25 C24 H24A 120.3 . .
C26 C25 C24 120.8(6) . .
C26 C25 H25A 119.6 . .
C24 C25 H25A 119.6 . .
C25 C26 C27 119.8(6) . .
C25 C26 H26A 120.1 . .
C27 C26 H26A 120.1 . .
C26 C27 C28 120.0(7) . .
C26 C27 H27A 120.0 . .
C28 C27 H27A 120.0 . .
C23 C28 C27 119.6(7) . .
C23 C28 H28A 120.2 . .
C27 C28 H28A 120.2 . .
C44 C29 C30 121.0(6) . .
C44 C29 C8 121.0(6) . .
C30 C29 C8 108.3(5) . .
C31 C30 C29 119.6(6) . .
C31 C30 C68 122.7(6) . .
C29 C30 C68 108.8(5) . .
C30 C31 C32 118.7(6) . .
C30 C31 C46 120.5(6) . .
C32 C31 C46 108.2(6) . .
C33 C32 C31 118.3(6) . .
C33 C32 C48 119.9(6) . .
C31 C32 C48 108.7(6) . .
C32 C33 C34 120.1(6) . .
C32 C33 C73 122.7(6) . .
C34 C33 C73 108.3(5) . .
C50 C34 C35 122.7(6) . .
C50 C34 C33 119.3(6) . .
C35 C34 C33 109.8(6) . .
C36 C35 C34 119.1(6) . .
C36 C35 C18 129.4(6) . .
C34 C35 C18 106.6(5) . .
C35 C36 C52 118.7(6) . .
C35 C36 C21 130.8(6) . .
C52 C36 C21 105.5(6) . .
C38 C37 C53 118.2(6) . .
C38 C37 C21 127.7(6) . .
C53 C37 C21 107.6(6) . .
C37 C38 C56 119.4(6) . .
C37 C38 C22 126.1(6) . .
C56 C38 C22 106.9(6) . .
C40 C39 C57 118.5(6) . .
C40 C39 C22 131.7(6) . .
C57 C39 C22 105.7(5) . .
C39 C40 C41 118.8(6) . .
C39 C40 C6 132.0(5) . .
C41 C40 C6 106.6(5) . .
C59 C41 C40 122.1(6) . .
C59 C41 C42 118.9(6) . .
C40 C41 C42 109.9(5) . .
C43 C42 C7 122.2(6) . .
C43 C42 C41 120.3(6) . .
C7 C42 C41 107.5(5) . .
C42 C43 C44 118.1(6) . .
C42 C43 C61 120.1(6) . .
C44 C43 C61 108.0(6) . .
C29 C44 C43 119.1(6) . .
C29 C44 C45 119.1(6) . .
C43 C44 C45 107.6(6) . .
C46 C45 C44 120.1(6) . .
C46 C45 C62 119.7(7) . .
C44 C45 C62 108.7(6) . .
C45 C46 C31 119.5(6) . .
C45 C46 C47 119.8(6) . .
C31 C46 C47 107.7(6) . .
C64 C47 C46 120.1(7) . .
C64 C47 C48 119.7(7) . .
C46 C47 C48 108.1(6) . .
C49 C48 C32 120.2(7) . .
C49 C48 C47 120.7(7) . .
C32 C48 C47 107.3(7) . .
C48 C49 C66 119.4(7) . .
C48 C49 C50 119.5(7) . .
C66 C49 C50 107.9(7) . .
C34 C50 C49 120.9(7) . .
C34 C50 C51 118.3(6) . .
C49 C50 C51 108.6(6) . .
C52 C51 C50 118.5(6) . .
C52 C51 C67 122.0(6) . .
C50 C51 C67 107.6(6) . .
C51 C52 C36 122.3(6) . .
C51 C52 C53 118.6(7) . .
C36 C52 C53 109.8(6) . .
C54 C53 C37 122.2(7) . .
C54 C53 C52 120.2(7) . .
C37 C53 C52 108.0(6) . .
C53 C54 C55 119.2(6) . .
C53 C54 C69 120.3(7) . .
C55 C54 C69 108.2(7) . .
C56 C55 C71 120.4(7) . .
C56 C55 C54 118.1(7) . .
C71 C55 C54 108.6(6) . .
C55 C56 C38 122.1(7) . .
C55 C56 C57 120.2(7) . .
C38 C56 C57 109.3(5) . .
C58 C57 C56 119.5(6) . .
C58 C57 C39 123.0(6) . .
C56 C57 C39 109.6(6) . .
C57 C58 C59 118.4(6) . .
C57 C58 C72 120.9(7) . .
C59 C58 C72 108.3(6) . .
C41 C59 C58 119.2(6) . .
C41 C59 C60 121.1(6) . .
C58 C59 C60 107.7(6) . .
C61 C60 C74 120.5(7) . .
C61 C60 C59 119.3(6) . .
C74 C60 C59 107.9(6) . .
C60 C61 C62 119.3(7) . .
C60 C61 C43 120.1(6) . .
C62 C61 C43 108.8(6) . .
C63 C62 C61 120.5(7) . .
C63 C62 C45 120.6(7) . .
C61 C62 C45 106.9(6) . .
C62 C63 C76 120.3(7) . .
C62 C63 C64 119.9(7) . .
C76 C63 C64 107.6(7) . .
C47 C64 C63 119.9(7) . .
C47 C64 C65 119.1(7) . .
C63 C64 C65 108.6(6) . .
C66 C65 C75 121.2(7) . .
C66 C65 C64 120.0(7) . .
C75 C65 C64 106.8(7) . .
C65 C66 C49 121.0(7) . .
C65 C66 C67 119.3(7) . .
C49 C66 C67 108.1(7) . .
C69 C67 C51 118.6(7) . .
C69 C67 C66 120.5(7) . .
C51 C67 C66 107.8(6) . .
C73 C68 C30 119.1(6) . .
C73 C68 C9 129.6(5) . .
C30 C68 C9 107.3(5) . .
C67 C69 C70 119.7(7) . .
C67 C69 C54 120.2(7) . .
C70 C69 C54 107.5(7) . .
C75 C70 C69 120.4(7) . .
C75 C70 C71 119.6(7) . .
C69 C70 C71 107.5(7) . .
C72 C71 C55 120.0(7) . .
C72 C71 C70 119.5(7) . .
C55 C71 C70 108.2(7) . .
C71 C72 C74 120.5(7) . .
C71 C72 C58 118.9(7) . .
C74 C72 C58 108.1(6) . .
C68 C73 C33 118.3(6) . .
C68 C73 C18 133.1(6) . .
C33 C73 C18 105.8(5) . .
C76 C74 C72 120.2(7) . .
C76 C74 C60 119.5(7) . .
C72 C74 C60 107.9(6) . .
C70 C75 C76 120.5(7) . .
C70 C75 C65 118.8(7) . .
C76 C75 C65 108.3(7) . .
C74 C76 C63 119.9(7) . .
C74 C76 C75 119.7(7) . .
C63 C76 C75 108.7(7) . .
C78 C77 H77A 109.5 . .
C78 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C78 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C78 C77 H78A 5.0 . .
H77A C77 H78A 105.5 . .
H77B C77 H78A 108.6 . .
H77C C77 H78A 114.1 . .
C77 C78 C79 120.6(14) . .
C77 C78 C80 118.4(14) . 2_756
C79 C78 C80 121.0(9) . 2_756
C77 C78 H78A 2.0 . .
C79 C78 H78A 119.1 . .
C80 C78 H78A 119.9 2_756 .
C80 C79 C78 119.9(9) . .
C80 C79 H79A 120.0 . .
C78 C79 H79A 120.0 . .
C79 C80 C78 119.0(10) . 2_756
C79 C80 H80A 120.5 . .
C78 C80 H80A 120.5 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C1 2.183(6) .
O1 C2 1.187(7) .
O2 C22 1.197(7) .
O3 C21 1.198(8) .
O4 C19 1.375(8) .
O4 C18 1.438(7) .
O5 C19 1.178(8) .
O6 C9 1.435(7) .
O6 O7 1.465(5) .
O7 C14 1.458(8) .
O8 C6 1.424(7) .
O8 O9 1.473(5) .
O9 C10 1.452(7) .
O10 C18 1.403(7) .
O10 C1 1.425(7) .
N1 C3 1.271(7) .
N1 C23 1.426(7) .
C1 C5 1.507(8) .
C1 C2 1.543(8) .
C2 C3 1.523(8) .
C3 C4 1.486(8) .
C4 C5 1.352(8) .
C4 C6 1.523(8) .
C5 C9 1.504(8) .
C6 C7 1.534(8) .
C6 C40 1.573(8) .
C7 C8 1.358(8) .
C7 C42 1.435(8) .
C8 C29 1.448(8) .
C8 C9 1.514(8) .
C9 C68 1.541(8) .
C10 C12 1.502(9) .
C10 C13 1.514(8) .
C10 C11 1.514(9) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C17 1.491(11) .
C14 C16 1.510(10) .
C14 C15 1.521(10) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C35 1.543(9) .
C18 C73 1.544(8) .
C19 C20 1.484(10) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C37 1.521(9) .
C21 C36 1.535(9) .
C22 C39 1.520(9) .
C22 C38 1.525(9) .
C23 C24 1.380(8) .
C23 C28 1.383(9) .
C24 C25 1.382(9) .
C24 H24A 0.9500 .
C25 C26 1.374(9) .
C25 H25A 0.9500 .
C26 C27 1.378(10) .
C26 H26A 0.9500 .
C27 C28 1.390(9) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C44 1.382(8) .
C29 C30 1.440(9) .
C30 C31 1.373(9) .
C30 C68 1.451(8) .
C31 C32 1.434(9) .
C31 C46 1.448(9) .
C32 C33 1.381(9) .
C32 C48 1.452(9) .
C33 C34 1.455(9) .
C33 C73 1.459(9) .
C34 C50 1.385(9) .
C34 C35 1.432(9) .
C35 C36 1.370(9) .
C36 C52 1.445(9) .
C37 C38 1.381(9) .
C37 C53 1.436(9) .
C38 C56 1.432(9) .
C39 C40 1.386(9) .
C39 C57 1.450(8) .
C40 C41 1.435(8) .
C41 C59 1.391(9) .
C41 C42 1.449(8) .
C42 C43 1.397(8) .
C43 C44 1.442(9) .
C43 C61 1.447(9) .
C44 C45 1.451(9) .
C45 C46 1.391(10) .
C45 C62 1.452(9) .
C46 C47 1.452(10) .
C47 C64 1.396(9) .
C47 C48 1.452(10) .
C48 C49 1.384(10) .
C49 C66 1.439(10) .
C49 C50 1.443(10) .
C50 C51 1.443(9) .
C51 C52 1.387(9) .
C51 C67 1.449(10) .
C52 C53 1.452(9) .
C53 C54 1.384(10) .
C54 C55 1.435(10) .
C54 C69 1.454(10) .
C55 C56 1.385(9) .
C55 C71 1.422(10) .
C56 C57 1.439(9) .
C57 C58 1.366(9) .
C58 C59 1.440(9) .
C58 C72 1.448(9) .
C59 C60 1.457(9) .
C60 C61 1.388(9) .
C60 C74 1.448(10) .
C61 C62 1.447(9) .
C62 C63 1.381(10) .
C63 C76 1.438(10) .
C63 C64 1.449(10) .
C64 C65 1.464(11) .
C65 C66 1.379(10) .
C65 C75 1.451(10) .
C66 C67 1.452(10) .
C67 C69 1.386(10) .
C68 C73 1.350(8) .
C69 C70 1.444(11) .
C70 C75 1.399(11) .
C70 C71 1.462(10) .
C71 C72 1.401(10) .
C72 C74 1.444(10) .
C74 C76 1.396(10) .
C75 C76 1.449(11) .
C77 C78 1.34(2) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C77 H78A 0.3787 .
C78 C79 1.347(13) .
C78 C80 1.387(12) 2_756
C78 H78A 0.9600 .
C79 C80 1.334(12) .
C79 H79A 0.9500 .
C80 C78 1.387(12) 2_756
C80 H80A 0.9500 .
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
C9 O6 O7 C14 -157.0(5) . .
C6 O8 O9 C10 -175.7(4) . .
C18 O10 C1 C5 -69.8(7) . .
C18 O10 C1 C2 179.4(5) . .
C18 O10 C1 I1 65.4(6) . .
O10 C1 C2 O1 -53.9(8) . .
C5 C1 C2 O1 -170.5(6) . .
I1 C1 C2 O1 66.7(7) . .
O10 C1 C2 C3 122.4(5) . .
C5 C1 C2 C3 5.7(6) . .
I1 C1 C2 C3 -117.1(4) . .
C23 N1 C3 C4 171.1(5) . .
C23 N1 C3 C2 -3.8(9) . .
O1 C2 C3 N1 -23.9(11) . .
C1 C2 C3 N1 159.9(6) . .
O1 C2 C3 C4 160.4(6) . .
C1 C2 C3 C4 -15.8(6) . .
N1 C3 C4 C5 -154.6(6) . .
C2 C3 C4 C5 21.3(6) . .
N1 C3 C4 C6 23.4(9) . .
C2 C3 C4 C6 -160.7(5) . .
C3 C4 C5 C9 159.6(5) . .
C6 C4 C5 C9 -18.5(9) . .
C3 C4 C5 C1 -18.6(7) . .
C6 C4 C5 C1 163.4(5) . .
O10 C1 C5 C4 -104.8(5) . .
C2 C1 C5 C4 7.7(6) . .
I1 C1 C5 C4 121.5(5) . .
O10 C1 C5 C9 77.0(7) . .
C2 C1 C5 C9 -170.5(5) . .
I1 C1 C5 C9 -56.7(6) . .
O9 O8 C6 C4 -67.6(5) . .
O9 O8 C6 C7 56.3(5) . .
O9 O8 C6 C40 162.4(4) . .
C5 C4 C6 O8 134.1(6) . .
C3 C4 C6 O8 -43.6(8) . .
C5 C4 C6 C7 8.7(8) . .
C3 C4 C6 C7 -169.0(5) . .
C5 C4 C6 C40 -104.7(7) . .
C3 C4 C6 C40 77.6(7) . .
O8 C6 C7 C8 -124.8(6) . .
C4 C6 C7 C8 0.9(8) . .
C40 C6 C7 C8 126.6(6) . .
O8 C6 C7 C42 84.4(6) . .
C4 C6 C7 C42 -149.9(5) . .
C40 C6 C7 C42 -24.2(6) . .
C42 C7 C8 C29 -0.4(9) . .
C6 C7 C8 C29 -148.8(6) . .
C42 C7 C8 C9 147.3(6) . .
C6 C7 C8 C9 -1.1(9) . .
O7 O6 C9 C5 -179.9(4) . .
O7 O6 C9 C8 60.8(6) . .
O7 O6 C9 C68 -54.8(6) . .
C4 C5 C9 O6 -106.3(6) . .
C1 C5 C9 O6 71.7(6) . .
C4 C5 C9 C8 16.1(8) . .
C1 C5 C9 C8 -165.9(5) . .
C4 C5 C9 C68 130.5(6) . .
C1 C5 C9 C68 -51.6(7) . .
C7 C8 C9 O6 108.4(6) . .
C29 C8 C9 O6 -100.9(6) . .
C7 C8 C9 C5 -6.4(8) . .
C29 C8 C9 C5 144.3(5) . .
C7 C8 C9 C68 -129.5(6) . .
C29 C8 C9 C68 21.3(6) . .
O8 O9 C10 C12 -70.2(6) . .
O8 O9 C10 C13 56.0(6) . .
O8 O9 C10 C11 172.8(5) . .
O6 O7 C14 C17 61.6(7) . .
O6 O7 C14 C16 -62.2(7) . .
O6 O7 C14 C15 -178.4(6) . .
C1 O10 C18 O4 -77.6(6) . .
C1 O10 C18 C35 157.7(5) . .
C1 O10 C18 C73 42.1(8) . .
C19 O4 C18 O10 -72.7(7) . .
C19 O4 C18 C35 48.0(7) . .
C19 O4 C18 C73 158.2(5) . .
C18 O4 C19 O5 -8.9(10) . .
C18 O4 C19 C20 169.2(6) . .
C3 N1 C23 C24 111.6(7) . .
C3 N1 C23 C28 -70.6(8) . .
C28 C23 C24 C25 0.5(10) . .
N1 C23 C24 C25 178.3(6) . .
C23 C24 C25 C26 0.8(10) . .
C24 C25 C26 C27 -0.8(10) . .
C25 C26 C27 C28 -0.6(11) . .
C24 C23 C28 C27 -1.9(10) . .
N1 C23 C28 C27 -179.7(6) . .
C26 C27 C28 C23 2.0(11) . .
C7 C8 C29 C44 -7.1(9) . .
C9 C8 C29 C44 -159.2(6) . .
C7 C8 C29 C30 139.3(6) . .
C9 C8 C29 C30 -12.9(7) . .
C44 C29 C30 C31 -3.9(9) . .
C8 C29 C30 C31 -150.3(6) . .
C44 C29 C30 C68 144.3(6) . .
C8 C29 C30 C68 -2.0(7) . .
C29 C30 C31 C32 141.3(6) . .
C68 C30 C31 C32 -2.4(9) . .
C29 C30 C31 C46 4.0(9) . .
C68 C30 C31 C46 -139.7(6) . .
C30 C31 C32 C33 -0.7(9) . .
C46 C31 C32 C33 141.4(6) . .
C30 C31 C32 C48 -142.0(6) . .
C46 C31 C32 C48 0.0(7) . .
C31 C32 C33 C34 -140.2(6) . .
C48 C32 C33 C34 -3.2(9) . .
C31 C32 C33 C73 3.2(9) . .
C48 C32 C33 C73 140.1(6) . .
C32 C33 C34 C50 1.4(9) . .
C73 C33 C34 C50 -146.7(6) . .
C32 C33 C34 C35 150.7(6) . .
C73 C33 C34 C35 2.6(7) . .
C50 C34 C35 C36 5.6(10) . .
C33 C34 C35 C36 -142.4(6) . .
C50 C34 C35 C18 163.0(6) . .
C33 C34 C35 C18 15.0(7) . .
O10 C18 C35 C36 1.9(9) . .
O4 C18 C35 C36 -119.7(7) . .
C73 C18 C35 C36 128.8(7) . .
O10 C18 C35 C34 -152.4(5) . .
O4 C18 C35 C34 86.1(6) . .
C73 C18 C35 C34 -25.4(6) . .
C34 C35 C36 C52 0.1(9) . .
C18 C35 C36 C52 -151.5(6) . .
C34 C35 C36 C21 151.4(7) . .
C18 C35 C36 C21 -0.2(12) . .
O3 C21 C36 C35 51.3(11) . .
C37 C21 C36 C35 -129.7(7) . .
O3 C21 C36 C52 -154.6(7) . .
C37 C21 C36 C52 24.3(6) . .
O3 C21 C37 C38 -54.4(11) . .
C36 C21 C37 C38 126.6(7) . .
O3 C21 C37 C53 155.0(7) . .
C36 C21 C37 C53 -24.0(7) . .
C53 C37 C38 C56 -0.1(9) . .
C21 C37 C38 C56 -148.0(6) . .
C53 C37 C38 C22 145.5(6) . .
C21 C37 C38 C22 -2.5(11) . .
O2 C22 C38 C37 49.4(10) . .
C39 C22 C38 C37 -129.5(7) . .
O2 C22 C38 C56 -161.6(6) . .
C39 C22 C38 C56 19.4(6) . .
O2 C22 C39 C40 -43.7(11) . .
C38 C22 C39 C40 135.3(7) . .
O2 C22 C39 C57 160.4(6) . .
C38 C22 C39 C57 -20.7(6) . .
C57 C39 C40 C41 -1.5(9) . .
C22 C39 C40 C41 -155.0(6) . .
C57 C39 C40 C6 157.5(6) . .
C22 C39 C40 C6 4.0(11) . .
O8 C6 C40 C39 108.7(7) . .
C4 C6 C40 C39 -17.1(9) . .
C7 C6 C40 C39 -135.6(7) . .
O8 C6 C40 C41 -90.4(5) . .
C4 C6 C40 C41 143.8(5) . .
C7 C6 C40 C41 25.3(6) . .
C39 C40 C41 C59 -1.0(9) . .
C6 C40 C41 C59 -165.0(5) . .
C39 C40 C41 C42 145.3(6) . .
C6 C40 C41 C42 -18.6(7) . .
C8 C7 C42 C43 7.3(9) . .
C6 C7 C42 C43 160.2(6) . .
C8 C7 C42 C41 -138.3(6) . .
C6 C7 C42 C41 14.7(7) . .
C59 C41 C42 C43 4.2(9) . .
C40 C41 C42 C43 -143.4(6) . .
C59 C41 C42 C7 150.5(6) . .
C40 C41 C42 C7 2.9(7) . .
C7 C42 C43 C44 -6.6(9) . .
C41 C42 C43 C44 134.7(6) . .
C7 C42 C43 C61 -142.3(6) . .
C41 C42 C43 C61 -1.0(9) . .
C30 C29 C44 C43 -134.5(7) . .
C8 C29 C44 C43 7.7(9) . .
C30 C29 C44 C45 0.5(9) . .
C8 C29 C44 C45 142.6(6) . .
C42 C43 C44 C29 -1.0(10) . .
C61 C43 C44 C29 139.6(6) . .
C42 C43 C44 C45 -140.5(6) . .
C61 C43 C44 C45 0.1(7) . .
C29 C44 C45 C46 2.9(10) . .
C43 C44 C45 C46 142.5(6) . .
C29 C44 C45 C62 -140.3(6) . .
C43 C44 C45 C62 -0.8(7) . .
C44 C45 C46 C31 -2.9(10) . .
C62 C45 C46 C31 136.4(6) . .
C44 C45 C46 C47 -139.6(7) . .
C62 C45 C46 C47 -0.3(9) . .
C30 C31 C46 C45 -0.6(10) . .
C32 C31 C46 C45 -141.9(6) . .
C30 C31 C46 C47 140.7(6) . .
C32 C31 C46 C47 -0.5(7) . .
C45 C46 C47 C64 -0.3(10) . .
C31 C46 C47 C64 -141.5(6) . .
C45 C46 C47 C48 142.0(6) . .
C31 C46 C47 C48 0.9(7) . .
C33 C32 C48 C49 3.0(10) . .
C31 C32 C48 C49 143.7(6) . .
C33 C32 C48 C47 -140.1(6) . .
C31 C32 C48 C47 0.5(7) . .
C64 C47 C48 C49 -1.2(10) . .
C46 C47 C48 C49 -143.7(6) . .
C64 C47 C48 C32 141.7(6) . .
C46 C47 C48 C32 -0.8(7) . .
C32 C48 C49 C66 -137.3(7) . .
C47 C48 C49 C66 0.9(10) . .
C32 C48 C49 C50 -0.9(10) . .
C47 C48 C49 C50 137.3(7) . .
C35 C34 C50 C49 -144.4(7) . .
C33 C34 C50 C49 0.7(9) . .
C35 C34 C50 C51 -6.4(10) . .
C33 C34 C50 C51 138.8(6) . .
C48 C49 C50 C34 -0.9(10) . .
C66 C49 C50 C34 139.9(6) . .
C48 C49 C50 C51 -142.6(6) . .
C66 C49 C50 C51 -1.7(8) . .
C34 C50 C51 C52 1.5(10) . .
C49 C50 C51 C52 144.3(6) . .
C34 C50 C51 C67 -142.0(6) . .
C49 C50 C51 C67 0.8(7) . .
C50 C51 C52 C36 4.1(10) . .
C67 C51 C52 C36 142.1(7) . .
C50 C51 C52 C53 -139.1(7) . .
C67 C51 C52 C53 -1.1(10) . .
C35 C36 C52 C51 -4.9(10) . .
C21 C36 C52 C51 -162.7(6) . .
C35 C36 C52 C53 141.2(6) . .
C21 C36 C52 C53 -16.7(7) . .
C38 C37 C53 C54 6.9(10) . .
C21 C37 C53 C54 160.8(6) . .
C38 C37 C53 C52 -139.1(6) . .
C21 C37 C53 C52 14.8(7) . .
C51 C52 C53 C54 2.1(10) . .
C36 C52 C53 C54 -145.4(6) . .
C51 C52 C53 C37 148.9(6) . .
C36 C52 C53 C37 1.4(8) . .
C37 C53 C54 C55 -6.1(10) . .
C52 C53 C54 C55 136.0(7) . .
C37 C53 C54 C69 -144.0(7) . .
C52 C53 C54 C69 -1.9(10) . .
C53 C54 C55 C56 -1.5(10) . .
C69 C54 C55 C56 140.9(6) . .
C53 C54 C55 C71 -143.2(7) . .
C69 C54 C55 C71 -0.7(7) . .
C71 C55 C56 C38 145.4(6) . .
C54 C55 C56 C38 8.4(10) . .
C71 C55 C56 C57 0.6(9) . .
C54 C55 C56 C57 -136.4(7) . .
C37 C38 C56 C55 -7.6(9) . .
C22 C38 C56 C55 -159.1(6) . .
C37 C38 C56 C57 140.5(6) . .
C22 C38 C56 C57 -11.0(7) . .
C55 C56 C57 C58 -3.8(9) . .
C38 C56 C57 C58 -152.6(6) . .
C55 C56 C57 C39 146.3(6) . .
C38 C56 C57 C39 -2.5(7) . .
C40 C39 C57 C58 4.0(9) . .
C22 C39 C57 C58 163.7(6) . .
C40 C39 C57 C56 -144.8(6) . .
C22 C39 C57 C56 14.9(7) . .
C56 C57 C58 C59 142.3(6) . .
C39 C57 C58 C59 -3.6(9) . .
C56 C57 C58 C72 4.5(9) . .
C39 C57 C58 C72 -141.5(6) . .
C40 C41 C59 C58 1.4(9) . .
C42 C41 C59 C58 -142.1(6) . .
C40 C41 C59 C60 139.4(6) . .
C42 C41 C59 C60 -4.1(9) . .
C57 C58 C59 C41 0.9(9) . .
C72 C58 C59 C41 143.6(6) . .
C57 C58 C59 C60 -142.1(6) . .
C72 C58 C59 C60 0.6(7) . .
C41 C59 C60 C61 0.9(10) . .
C58 C59 C60 C61 143.1(6) . .
C41 C59 C60 C74 -141.6(6) . .
C58 C59 C60 C74 0.5(7) . .
C74 C60 C61 C62 1.5(9) . .
C59 C60 C61 C62 -136.4(7) . .
C74 C60 C61 C43 140.1(7) . .
C59 C60 C61 C43 2.3(10) . .
C42 C43 C61 C60 -2.3(10) . .
C44 C43 C61 C60 -141.9(6) . .
C42 C43 C61 C62 140.3(6) . .
C44 C43 C61 C62 0.6(7) . .
C60 C61 C62 C63 -0.9(9) . .
C43 C61 C62 C63 -143.8(6) . .
C60 C61 C62 C45 141.8(6) . .
C43 C61 C62 C45 -1.1(8) . .
C46 C45 C62 C63 0.4(10) . .
C44 C45 C62 C63 143.8(6) . .
C46 C45 C62 C61 -142.3(6) . .
C44 C45 C62 C61 1.1(8) . .
C61 C62 C63 C76 0.1(10) . .
C45 C62 C63 C76 -137.6(7) . .
C61 C62 C63 C64 137.9(7) . .
C45 C62 C63 C64 0.2(10) . .
C46 C47 C64 C63 1.0(10) . .
C48 C47 C64 C63 -137.1(7) . .
C46 C47 C64 C65 138.7(7) . .
C48 C47 C64 C65 0.6(10) . .
C62 C63 C64 C47 -0.9(10) . .
C76 C63 C64 C47 141.6(7) . .
C62 C63 C64 C65 -142.6(7) . .
C76 C63 C64 C65 -0.1(7) . .
C47 C64 C65 C66 0.3(10) . .
C63 C64 C65 C66 142.3(7) . .
C47 C64 C65 C75 -142.7(6) . .
C63 C64 C65 C75 -0.7(8) . .
C75 C65 C66 C49 137.1(7) . .
C64 C65 C66 C49 -0.6(10) . .
C75 C65 C66 C67 -1.7(10) . .
C64 C65 C66 C67 -139.4(7) . .
C48 C49 C66 C65 0.0(10) . .
C50 C49 C66 C65 -140.9(7) . .
C48 C49 C66 C67 142.8(6) . .
C50 C49 C66 C67 2.0(8) . .
C52 C51 C67 C69 0.1(10) . .
C50 C51 C67 C69 142.0(7) . .
C52 C51 C67 C66 -141.5(7) . .
C50 C51 C67 C66 0.4(7) . .
C65 C66 C67 C69 1.4(10) . .
C49 C66 C67 C69 -142.2(7) . .
C65 C66 C67 C51 142.1(6) . .
C49 C66 C67 C51 -1.5(8) . .
C31 C30 C68 C73 3.1(9) . .
C29 C30 C68 C73 -144.0(6) . .
C31 C30 C68 C9 162.9(5) . .
C29 C30 C68 C9 15.8(6) . .
O6 C9 C68 C73 -102.1(7) . .
C5 C9 C68 C73 15.4(9) . .
C8 C9 C68 C73 134.7(6) . .
O6 C9 C68 C30 101.0(5) . .
C5 C9 C68 C30 -141.5(5) . .
C8 C9 C68 C30 -22.3(6) . .
C51 C67 C69 C70 -137.0(7) . .
C66 C67 C69 C70 -0.4(10) . .
C51 C67 C69 C54 0.1(10) . .
C66 C67 C69 C54 136.7(7) . .
C53 C54 C69 C67 0.9(11) . .
C55 C54 C69 C67 -141.1(7) . .
C53 C54 C69 C70 142.6(7) . .
C55 C54 C69 C70 0.7(7) . .
C67 C69 C70 C75 -0.2(10) . .
C54 C69 C70 C75 -142.1(7) . .
C67 C69 C70 C71 141.6(6) . .
C54 C69 C70 C71 -0.4(8) . .
C56 C55 C71 C72 1.8(10) . .
C54 C55 C71 C72 142.4(6) . .
C56 C55 C71 C70 -140.1(6) . .
C54 C55 C71 C70 0.5(7) . .
C75 C70 C71 C72 -0.1(10) . .
C69 C70 C71 C72 -142.2(7) . .
C75 C70 C71 C55 142.1(6) . .
C69 C70 C71 C55 -0.1(8) . .
C55 C71 C72 C74 -138.5(7) . .
C70 C71 C72 C74 -0.7(9) . .
C55 C71 C72 C58 -1.1(9) . .
C70 C71 C72 C58 136.6(7) . .
C57 C58 C72 C71 -2.1(9) . .
C59 C58 C72 C71 -143.6(6) . .
C57 C58 C72 C74 140.1(6) . .
C59 C58 C72 C74 -1.5(7) . .
C30 C68 C73 C33 -0.6(8) . .
C9 C68 C73 C33 -155.3(6) . .
C30 C68 C73 C18 157.5(6) . .
C9 C68 C73 C18 2.9(11) . .
C32 C33 C73 C68 -2.5(9) . .
C34 C33 C73 C68 144.6(6) . .
C32 C33 C73 C18 -166.1(6) . .
C34 C33 C73 C18 -19.0(6) . .
O10 C18 C73 C68 -14.7(10) . .
O4 C18 C73 C68 107.6(7) . .
C35 C18 C73 C68 -133.3(7) . .
O10 C18 C73 C33 145.4(5) . .
O4 C18 C73 C33 -92.3(5) . .
C35 C18 C73 C33 26.8(6) . .
C71 C72 C74 C76 1.3(9) . .
C58 C72 C74 C76 -140.1(6) . .
C71 C72 C74 C60 143.2(6) . .
C58 C72 C74 C60 1.8(7) . .
C61 C60 C74 C76 -1.2(10) . .
C59 C60 C74 C76 140.8(6) . .
C61 C60 C74 C72 -143.5(6) . .
C59 C60 C74 C72 -1.5(7) . .
C69 C70 C75 C76 137.7(7) . .
C71 C70 C75 C76 0.4(10) . .
C69 C70 C75 C65 -0.2(10) . .
C71 C70 C75 C65 -137.4(7) . .
C66 C65 C75 C70 1.1(10) . .
C64 C65 C75 C70 143.7(7) . .
C66 C65 C75 C76 -141.3(7) . .
C64 C65 C75 C76 1.2(8) . .
C72 C74 C76 C63 138.1(7) . .
C60 C74 C76 C63 0.4(10) . .
C72 C74 C76 C75 -0.9(9) . .
C60 C74 C76 C75 -138.6(7) . .
C62 C63 C76 C74 0.1(10) . .
C64 C63 C76 C74 -142.2(7) . .
C62 C63 C76 C75 143.2(7) . .
C64 C63 C76 C75 0.8(7) . .
C70 C75 C76 C74 0.1(10) . .
C65 C75 C76 C74 141.8(6) . .
C70 C75 C76 C63 -143.0(6) . .
C65 C75 C76 C63 -1.3(8) . .
C77 C78 C79 C80 179.5(12) . .
C80 C78 C79 C80 -1.5(14) 2_756 .
C78 C79 C80 C78 1.5(14) . 2_756
