#------------------------------------------------------------------------------
#$Date: 2020-12-04 08:04:18 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/17/4021748.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_4021748
loop_
_publ_author_name
'Arkasish Bandyopadhyay'
'Babu Varghese'
'Sethuraman Sankararaman'
_publ_section_title
;
 Synthesis of 1,4-Cyclohexadiene-Based Acetylenic Macrocycles
 with Cadiot-Chodkiewicz Coupling.
 Structure of a Tub-Shaped Tetrameric Container
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4544
_journal_page_last               4548
_journal_paper_doi               10.1021/jo0605290
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C39 H33 O6'
_chemical_formula_weight         597.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(10)
_cell_angle_beta                 111.751(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            8
_cell_length_a                   14.6298(10)
_cell_length_b                   25.9566(10)
_cell_length_c                   18.5998(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     6560.2(6)
_computing_cell_refinement       'cad4 system programs'
_computing_data_collection       'cad4 system programs'
_computing_data_reduction        'XCAD4 (WINGX)'
_computing_molecular_graphics    'ORTEP32 (WINGX)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (WINGX)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'cad4 diffractometer'
_diffrn_measurement_method       'omega twotheta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5971
_diffrn_reflns_theta_full        67.97
_diffrn_reflns_theta_max         67.97
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.9400
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   5
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.1085
_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)+(0.1658P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2421
_refine_ls_wR_factor_ref         0.2680
_reflns_number_gt                2196
_reflns_number_total             5971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0605290si20060310_053412.cif
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_depositor_comments
;

2020-12-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C78 H66 O12'
_cod_original_formula_weight         1195.31
_cod_original_formula_units_Z            4
_cod_database_code               4021748
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6416(3) 0.29391(17) 0.1166(3) 0.0405(13) Uani 1 1 d .
C2 C 0.6353(4) 0.23739(16) 0.1120(3) 0.0366(12) Uani 1 1 d .
C3 C 0.6362(4) 0.19094(18) 0.1134(3) 0.0447(14) Uani 1 1 d .
C4 C 0.6347(4) 0.13804(19) 0.1138(3) 0.0464(13) Uani 1 1 d .
C5 C 0.6338(4) 0.09164(16) 0.1164(3) 0.0395(13) Uani 1 1 d .
C6 C 0.6417(3) 0.03473(16) 0.1244(3) 0.0405(13) Uani 1 1 d .
C7 C 0.6461(4) 0.01240(17) 0.0501(3) 0.0414(12) Uani 1 1 d .
H7 H 0.5944 0.0193 0.0037 0.050 Uiso 1 1 calc R
C8 C 0.7172(4) -0.01525(17) 0.0481(3) 0.0399(12) Uani 1 1 d .
H8 H 0.7115 -0.0300 0.0010 0.048 Uiso 1 1 calc R
C9 C 0.8113(4) -0.02573(16) 0.1182(3) 0.0390(12) Uani 1 1 d .
C10 C 0.8049(3) -0.00521(17) 0.1909(2) 0.0331(10) Uani 1 1 d .
H10 H 0.8575 -0.0111 0.2371 0.040 Uiso 1 1 calc R
C11 C 0.7280(3) 0.02116(14) 0.1933(3) 0.0272(10) Uani 1 1 d .
H11 H 0.7290 0.0316 0.2415 0.033 Uiso 1 1 calc R
C12 C 0.8964(3) -0.00125(16) 0.1062(3) 0.0365(11) Uani 1 1 d .
C13 C 0.9631(4) 0.02117(17) 0.0984(3) 0.0459(13) Uani 1 1 d .
C14 C 1.0426(4) 0.04978(17) 0.0953(3) 0.0437(13) Uani 1 1 d .
C15 C 1.1131(4) 0.07557(16) 0.1013(3) 0.0346(12) Uani 1 1 d .
C16 C 1.1969(3) 0.10902(16) 0.1137(3) 0.0351(11) Uani 1 1 d .
C17 C 1.1865(3) 0.14159(17) 0.0431(3) 0.0352(12) Uani 1 1 d .
H17 H 1.1768 0.1247 -0.0033 0.042 Uiso 1 1 calc R
C18 C 1.1904(4) 0.19068(17) 0.0439(3) 0.0383(12) Uani 1 1 d .
H18 H 1.1866 0.2074 -0.0013 0.046 Uiso 1 1 calc R
C19 C 1.2007(3) 0.22347(15) 0.1138(3) 0.0357(12) Uani 1 1 d .
C20 C 1.2131(3) 0.19154(15) 0.1838(3) 0.0290(11) Uani 1 1 d .
H20 H 1.2217 0.2085 0.2300 0.035 Uiso 1 1 calc R
C21 C 1.2124(3) 0.14115(15) 0.1837(3) 0.0270(11) Uani 1 1 d .
H21 H 1.2222 0.1243 0.2302 0.032 Uiso 1 1 calc R
C22 C 1.1158(4) 0.25798(17) 0.1001(3) 0.0405(13) Uani 1 1 d .
C23 C 1.0452(4) 0.28303(17) 0.0949(3) 0.0395(12) Uani 1 1 d .
C24 C 0.9649(4) 0.31121(19) 0.0947(3) 0.0459(13) Uani 1 1 d .
C25 C 0.8956(3) 0.33277(16) 0.0998(3) 0.0317(10) Uani 1 1 d .
C26 C 0.8067(3) 0.35651(16) 0.1071(3) 0.0406(13) Uani 1 1 d .
C27 C 0.7177(3) 0.34110(19) 0.0389(3) 0.0421(12) Uani 1 1 d .
H27 H 0.7150 0.3510 -0.0099 0.050 Uiso 1 1 calc R
C28 C 0.6457(4) 0.31552(17) 0.0426(3) 0.0433(13) Uani 1 1 d .
H28 H 0.5921 0.3098 -0.0031 0.052 Uiso 1 1 calc R
C29 C 0.7267(3) 0.30996(14) 0.1855(3) 0.0290(11) Uani 1 1 d .
H29 H 0.7275 0.3005 0.2339 0.035 Uiso 1 1 calc R
C30 C 0.8019(3) 0.33701(16) 0.1825(2) 0.0303(9) Uani 1 1 d .
H30 H 0.8538 0.3444 0.2285 0.036 Uiso 1 1 calc R
C31 C 0.5469(4) -0.03198(19) 0.1507(4) 0.071(2) Uani 1 1 d .
H31A H 0.4862 -0.0388 0.1575 0.107 Uiso 1 1 calc R
H31B H 0.6012 -0.0415 0.1968 0.107 Uiso 1 1 calc R
H31C H 0.5493 -0.0516 0.1077 0.107 Uiso 1 1 calc R
C32 C 0.7595(4) -0.10946(19) 0.1303(3) 0.0611(17) Uani 1 1 d .
H32A H 0.7779 -0.1451 0.1333 0.092 Uiso 1 1 calc R
H32B H 0.6998 -0.1042 0.0863 0.092 Uiso 1 1 calc R
H32C H 0.7494 -0.0998 0.1766 0.092 Uiso 1 1 calc R
C33 C 1.3725(4) 0.0941(2) 0.1513(4) 0.073(2) Uani 1 1 d .
H33A H 1.4209 0.0676 0.1593 0.109 Uiso 1 1 calc R
H33B H 1.3858 0.1128 0.1986 0.109 Uiso 1 1 calc R
H33C H 1.3749 0.1173 0.1118 0.109 Uiso 1 1 calc R
C34 C 1.3750(4) 0.2363(2) 0.1521(4) 0.075(2) Uani 1 1 d .
H34A H 1.4247 0.2624 0.1613 0.113 Uiso 1 1 calc R
H34B H 1.3767 0.2136 0.1119 0.113 Uiso 1 1 calc R
H34C H 1.3871 0.2170 0.1987 0.113 Uiso 1 1 calc R
C35 C 0.7482(4) 0.44134(17) 0.1160(3) 0.0574(16) Uani 1 1 d .
H35A H 0.7647 0.4772 0.1175 0.086 Uiso 1 1 calc R
H35B H 0.7379 0.4323 0.1625 0.086 Uiso 1 1 calc R
H35C H 0.6891 0.4348 0.0720 0.086 Uiso 1 1 calc R
C36 C 0.5415(4) 0.36107(17) 0.1323(3) 0.0510(15) Uani 1 1 d .
H36A H 0.4805 0.3686 0.1382 0.076 Uiso 1 1 calc R
H36B H 0.5425 0.3774 0.0863 0.076 Uiso 1 1 calc R
H36C H 0.5952 0.3737 0.1765 0.076 Uiso 1 1 calc R
C37 C 1.0000 0.1145(3) 0.2500 0.060(2) Uani 1 2 d S
H37 H 1.0000 0.0786 0.2500 0.072 Uiso 1 2 calc SR
C38 C 0.9309(4) 0.1396(2) 0.1892(3) 0.0586(16) Uani 1 1 d .
H38 H 0.8855 0.1211 0.1489 0.070 Uiso 1 1 calc R
C39 C 0.9297(5) 0.1933(2) 0.1886(4) 0.0649(17) Uani 1 1 d .
H39 H 0.8831 0.2111 0.1482 0.078 Uiso 1 1 calc R
C40 C 1.0000 0.2199(3) 0.2500 0.062(2) Uani 1 2 d S
H40 H 1.0000 0.2557 0.2500 0.074 Uiso 1 2 calc SR
O1 O 0.8259(2) 0.41143(11) 0.1101(2) 0.0514(10) Uani 1 1 d .
O2 O 0.5509(3) 0.30757(12) 0.1263(2) 0.0552(11) Uani 1 1 d .
O3 O 0.5530(2) 0.02086(12) 0.1361(2) 0.0527(10) Uani 1 1 d .
O4 O 0.8329(3) -0.07981(11) 0.1227(2) 0.0511(10) Uani 1 1 d .
O5 O 1.2764(2) 0.07125(11) 0.1276(2) 0.0460(9) Uani 1 1 d .
O6 O 1.2831(3) 0.25954(12) 0.1296(2) 0.0486(10) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
O2 C1 C2 102.2(4) . .
O2 C1 C29 109.8(4) . .
C2 C1 C29 110.2(4) . .
O2 C1 C28 111.8(4) . .
C2 C1 C28 110.0(4) . .
C29 C1 C28 112.4(4) . .
C3 C2 C1 175.1(6) . .
C2 C3 C4 178.5(7) . .
C5 C4 C3 178.2(6) . .
C4 C5 C6 175.1(6) . .
O3 C6 C11 109.9(4) . .
O3 C6 C5 102.9(4) . .
C11 C6 C5 109.6(4) . .
O3 C6 C7 112.7(4) . .
C11 C6 C7 112.8(4) . .
C5 C6 C7 108.4(4) . .
C8 C7 C6 123.4(5) . .
C8 C7 H7 118.3 . .
C6 C7 H7 118.3 . .
C7 C8 C9 124.1(4) . .
C7 C8 H8 117.9 . .
C9 C8 H8 117.9 . .
O4 C9 C12 104.4(4) . .
O4 C9 C10 112.5(4) . .
C12 C9 C10 108.8(4) . .
O4 C9 C8 109.5(4) . .
C12 C9 C8 109.6(4) . .
C10 C9 C8 111.8(4) . .
C11 C10 C9 123.6(4) . .
C11 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
C10 C11 C6 123.8(4) . .
C10 C11 H11 118.1 . .
C6 C11 H11 118.1 . .
C13 C12 C9 175.9(5) . .
C12 C13 C14 174.9(6) . .
C15 C14 C13 172.6(6) . .
C14 C15 C16 175.2(5) . .
C15 C16 O5 101.3(3) . .
C15 C16 C21 108.7(4) . .
O5 C16 C21 111.4(4) . .
C15 C16 C17 112.7(4) . .
O5 C16 C17 110.0(4) . .
C21 C16 C17 112.2(4) . .
C18 C17 C16 123.7(5) . .
C18 C17 H17 118.2 . .
C16 C17 H17 118.2 . .
C17 C18 C19 124.2(5) . .
C17 C18 H18 117.9 . .
C19 C18 H18 117.9 . .
O6 C19 C22 103.0(3) . .
O6 C19 C20 110.7(4) . .
C22 C19 C20 108.0(4) . .
O6 C19 C18 110.1(4) . .
C22 C19 C18 112.5(4) . .
C20 C19 C18 112.2(3) . .
C21 C20 C19 123.6(4) . .
C21 C20 H20 118.2 . .
C19 C20 H20 118.2 . .
C20 C21 C16 124.0(4) . .
C20 C21 H21 118.0 . .
C16 C21 H21 118.0 . .
C23 C22 C19 173.1(5) . .
C22 C23 C24 175.7(6) . .
C25 C24 C23 174.1(6) . .
C24 C25 C26 176.4(5) . .
O1 C26 C25 104.3(4) . .
O1 C26 C27 113.0(4) . .
C25 C26 C27 109.1(4) . .
O1 C26 C30' 111.5(4) . .
C25 C26 C30' 106.7(4) . .
C27 C26 C30' 111.7(4) . .
C28 C27 C26 124.9(5) . .
C28 C27 H27 117.5 . .
C26 C27 H27 117.5 . .
C27 C28 C1 124.0(5) . .
C27 C28 H28 118.0 . .
C1 C28 H28 118.0 . .
C30 C29 C1 124.0(4) . .
C30 C29 H29 118.0 . .
C1 C29 H29 118.0 . .
C29 C30 C26 122.7(4) . .
C29 C30 H30 118.7 . .
C26 C30 H30 118.7 . .
O3 C31 H31A 109.5 . .
O3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O4 C32 H32A 109.5 . .
O4 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O4 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O5 C33 H33A 109.5 . .
O5 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O5 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O6 C34 H34A 109.5 . .
O6 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O6 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O1 C35 H35A 109.5 . .
O1 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O1 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O2 C36 H36A 109.5 . .
O2 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O2 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C38 123.1(8) 6_756 .
C38 C37 H37 118.5 6_756 .
C38 C37 H37 118.5 . .
C37 C38 C39 119.1(7) . .
C37 C38 H38 120.4 . .
C39 C38 H38 120.4 . .
C38 C39 C40 118.8(7) . .
C38 C39 H39 120.6 . .
C40 C39 H39 120.6 . .
C39 C40 C39 121.0(8) . 6_756
C39 C40 H40 119.5 . .
C39 C40 H40 119.5 6_756 .
C35 O1 C26 113.2(3) . .
C36 O2 C1 111.9(4) . .
C31 O3 C6 113.5(4) . .
C32 O4 C9 113.1(3) . .
C33 O5 C16 113.5(3) . .
C34 O6 C19 114.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.448(5) .
C1 C2 1.471(6) .
C1 C29 1.478(6) .
C1 C28 1.507(7) .
C2 C3 1.206(6) .
C3 C4 1.373(6) .
C4 C5 1.206(6) .
C5 C6 1.485(6) .
C6 O3 1.438(5) .
C6 C11 1.470(6) .
C6 C7 1.523(7) .
C7 C8 1.276(6) .
C7 H7 0.9300 .
C8 C9 1.530(7) .
C8 H8 0.9300 .
C9 O4 1.434(5) .
C9 C12 1.486(6) .
C9 C10 1.488(6) .
C10 C11 1.333(6) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.190(6) .
C13 C14 1.399(6) .
C14 C15 1.199(6) .
C15 C16 1.449(6) .
C16 O5 1.469(5) .
C16 C21 1.491(6) .
C16 C17 1.522(6) .
C17 C18 1.275(6) .
C17 H17 0.9300 .
C18 C19 1.514(6) .
C18 H18 0.9300 .
C19 O6 1.468(5) .
C19 C22 1.475(6) .
C19 C20 1.498(6) .
C20 C21 1.308(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.194(6) .
C23 C24 1.382(6) .
C24 C25 1.192(6) .
C25 C26 1.490(6) .
C26 O1 1.450(5) .
C26 C27 1.496(7) .
C26 C30' 1.518(6) .
C27 C28 1.270(6) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.323(6) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 O3 1.407(5) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 O4 1.370(6) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 O5 1.436(6) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 O6 1.388(6) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 O1 1.414(5) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 O2 1.404(5) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.371(7) 6_756
C37 C38 1.371(7) .
C37 H37 0.9300 .
C38 C39 1.393(7) .
C38 H38 0.9300 .
C39 C40 1.403(7) .
C39 H39 0.9300 .
C40 C39 1.403(7) 6_756
C40 H40 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 -116(6) . .
C29 C1 C2 C3 1(6) . .
C28 C1 C2 C3 125(6) . .
C1 C2 C3 C4 152(20) . .
C2 C3 C4 C5 -109(27) . .
C3 C4 C5 C6 -59(23) . .
C4 C5 C6 O3 132(6) . .
C4 C5 C6 C11 15(7) . .
C4 C5 C6 C7 -109(6) . .
O3 C6 C7 C8 -125.0(5) . .
C11 C6 C7 C8 0.2(7) . .
C5 C6 C7 C8 121.7(5) . .
C6 C7 C8 C9 -5.7(8) . .
C7 C8 C9 O4 132.4(5) . .
C7 C8 C9 C12 -113.7(5) . .
C7 C8 C9 C10 7.0(6) . .
O4 C9 C10 C11 -126.6(5) . .
C12 C9 C10 C11 118.2(5) . .
C8 C9 C10 C11 -2.9(6) . .
C9 C10 C11 C6 -2.2(7) . .
O3 C6 C11 C10 130.6(4) . .
C5 C6 C11 C10 -117.0(5) . .
C7 C6 C11 C10 3.8(6) . .
O4 C9 C12 C13 -158(8) . .
C10 C9 C12 C13 -38(8) . .
C8 C9 C12 C13 85(8) . .
C9 C12 C13 C14 38(13) . .
C12 C13 C14 C15 15(10) . .
C13 C14 C15 C16 -25(10) . .
C14 C15 C16 O5 123(7) . .
C14 C15 C16 C21 6(7) . .
C14 C15 C16 C17 -119(7) . .
C15 C16 C17 C18 122.9(6) . .
O5 C16 C17 C18 -124.8(5) . .
C21 C16 C17 C18 -0.2(7) . .
C16 C17 C18 C19 -3.1(9) . .
C17 C18 C19 O6 127.8(5) . .
C17 C18 C19 C22 -118.0(6) . .
C17 C18 C19 C20 4.0(7) . .
O6 C19 C20 C21 -125.1(5) . .
C22 C19 C20 C21 122.9(5) . .
C18 C19 C20 C21 -1.6(7) . .
C19 C20 C21 C16 -1.6(8) . .
C15 C16 C21 C20 -122.8(5) . .
O5 C16 C21 C20 126.4(5) . .
C17 C16 C21 C20 2.6(7) . .
O6 C19 C22 C23 -126(5) . .
C20 C19 C22 C23 -9(5) . .
C18 C19 C22 C23 116(5) . .
C19 C22 C23 C24 29(11) . .
C22 C23 C24 C25 -26(11) . .
C23 C24 C25 C26 -40(12) . .
C24 C25 C26 O1 170(8) . .
C24 C25 C26 C27 -69(8) . .
C24 C25 C26 C30 52(8) . .
O1 C26 C27 C28 -125.8(6) . .
C25 C26 C27 C28 118.7(6) . .
C30 C26 C27 C28 0.9(7) . .
C26 C27 C28 C1 -3.8(8) . .
O2 C1 C28 C27 129.4(5) . .
C2 C1 C28 C27 -117.8(6) . .
C29 C1 C28 C27 5.4(7) . .
O2 C1 C29 C30 -129.9(4) . .
C2 C1 C29 C30 118.3(5) . .
C28 C1 C29 C30 -4.7(6) . .
C1 C29 C30 C26 2.5(7) . .
O1 C26 C30 C29 127.3(4) . .
C25 C26 C30 C29 -119.4(4) . .
C27 C26 C30 C29 -0.3(6) . .
C38 C37 C38 C39 -0.3(4) 6_756 .
C37 C38 C39 C40 0.7(8) . .
C38 C39 C40 C39 -0.3(4) . 6_756
C25 C26 O1 C35 179.1(4) . .
C27 C26 O1 C35 60.8(6) . .
C30 C26 O1 C35 -66.1(5) . .
C2 C1 O2 C36 179.8(4) . .
C29 C1 O2 C36 62.8(5) . .
C28 C1 O2 C36 -62.6(6) . .
C11 C6 O3 C31 -59.2(6) . .
C5 C6 O3 C31 -175.9(5) . .
C7 C6 O3 C31 67.6(6) . .
C12 C9 O4 C32 -177.1(4) . .
C10 C9 O4 C32 65.1(6) . .
C8 C9 O4 C32 -59.9(6) . .
C15 C16 O5 C33 -172.9(4) . .
C21 C16 O5 C33 -57.4(5) . .
C17 C16 O5 C33 67.6(5) . .
C22 C19 O6 C34 174.0(4) . .
C20 C19 O6 C34 58.8(5) . .
C18 C19 O6 C34 -65.8(5) . .
