#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:58:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178414 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/35/4023576.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_4023576
loop_
_publ_author_name
'Niculina Bogdan'
'Eric Condamine'
'Loïc Toupet'
'Yvan Ramondenc'
'Elena Bogdan'
'Ion Grosu'
_publ_section_title
;
 New [4.4]Cyclophanes: Molecular Parallelograms, Triangles,
 Rhombuses, Pentagons, and Supramolecular Constructions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5831
_journal_page_last               5838
_journal_paper_doi               10.1021/jo8006489
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C58 H66 Cl6 O16'
_chemical_formula_weight         1231.81
_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                111.848(5)
_cell_angle_beta                 91.947(4)
_cell_angle_gamma                106.882(4)
_cell_formula_units_Z            2
_cell_length_a                   11.3654(6)
_cell_length_b                   15.5616(9)
_cell_length_c                   19.2930(10)
_cell_measurement_temperature    120(1)
_cell_volume                     2991.6(3)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.64
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.1167
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20076
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1010P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2230
_reflns_number_gt                5734
_reflns_number_total             11421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8006489-File005.cif
_cod_data_source_block           nbm6f3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023576
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C100 C 0.6262(6) 0.7015(5) 0.9593(4) 0.071(2) Uani 1 1 d . . .
H100 H 0.5561 0.6503 0.9215 0.085 Uiso 1 1 calc R . .
Cl1 Cl 0.7502(2) 0.65952(16) 0.95349(14) 0.1056(9) Uani 1 1 d . . .
Cl2 Cl 0.5808(2) 0.72696(16) 1.05120(12) 0.0871(6) Uani 1 1 d . . .
Cl3 Cl 0.65596(18) 0.80832(12) 0.94244(12) 0.0732(6) Uani 1 1 d . . .
C101 C 0.2983(5) 0.7073(4) 0.4772(3) 0.0393(13) Uani 1 1 d . . .
H101 H 0.2185 0.6641 0.4447 0.047 Uiso 1 1 calc R . .
Cl4 Cl 0.33132(18) 0.6577(2) 0.53904(18) 0.1451(14) Uani 1 1 d . . .
Cl5 Cl 0.41262(13) 0.71880(11) 0.41956(9) 0.0512(4) Uani 1 1 d . . .
Cl6 Cl 0.2853(2) 0.82167(14) 0.52582(16) 0.1378(13) Uani 1 1 d . . .
C1 C 0.2149(4) 0.6286(3) 0.9622(3) 0.0262(11) Uani 1 1 d . . .
C2 C 0.2364(5) 0.5339(3) 0.9417(3) 0.0300(11) Uani 1 1 d . . .
C4 C 0.3545(5) 0.4373(3) 0.8693(3) 0.0306(12) Uani 1 1 d . . .
H4A H 0.2814 0.3826 0.8635 0.037 Uiso 1 1 calc R . .
H4B H 0.4204 0.4396 0.9039 0.037 Uiso 1 1 calc R . .
C5 C 0.3958(4) 0.4253(3) 0.7932(3) 0.0257(11) Uani 1 1 d . . .
C6 C 0.4364(4) 0.3344(3) 0.7638(3) 0.0205(10) Uani 1 1 d . . .
C7 C 0.5544(4) 0.3386(3) 0.7930(3) 0.0261(11) Uani 1 1 d . . .
H7 H 0.6102 0.3980 0.8267 0.031 Uiso 1 1 calc R . .
C8 C 0.5873(4) 0.2546(3) 0.7715(3) 0.0230(10) Uani 1 1 d . . .
H8 H 0.6650 0.2584 0.7917 0.028 Uiso 1 1 calc R . .
C9 C 0.5063(4) 0.1638(3) 0.7201(2) 0.0193(10) Uani 1 1 d . . .
C10 C 0.5421(4) 0.0701(3) 0.6969(3) 0.0201(10) Uani 1 1 d . . .
C11 C 0.5823(4) 0.0476(3) 0.6195(3) 0.0240(10) Uani 1 1 d . . .
H11A H 0.5136 0.0346 0.5818 0.029 Uiso 1 1 calc R . .
H11B H 0.6506 0.1028 0.6204 0.029 Uiso 1 1 calc R . .
C13 C 0.6773(4) -0.0613(3) 0.5402(3) 0.0248(11) Uani 1 1 d . . .
C14 C 0.7281(4) -0.1420(3) 0.5317(2) 0.0198(10) Uani 1 1 d . . .
C15 C 0.8253(4) -0.1491(3) 0.4895(3) 0.0300(11) Uani 1 1 d . . .
H15 H 0.8497 -0.1089 0.4635 0.036 Uiso 1 1 calc R . .
C16 C 0.8858(5) -0.2164(3) 0.4866(3) 0.0300(12) Uani 1 1 d . . .
H16 H 0.9508 -0.2207 0.4589 0.036 Uiso 1 1 calc R . .
C17 C 0.8485(4) -0.2769(3) 0.5250(3) 0.0231(10) Uani 1 1 d . . .
C18 C 0.9256(4) -0.3395(3) 0.5274(3) 0.0252(11) Uani 1 1 d . . .
C20 C 0.9772(4) -0.4274(3) 0.5943(3) 0.0272(11) Uani 1 1 d . . .
H20A H 1.0619 -0.3923 0.5923 0.033 Uiso 1 1 calc R . .
H20B H 0.9564 -0.4950 0.5587 0.033 Uiso 1 1 calc R . .
C21 C 0.9657(4) -0.4227(3) 0.6743(3) 0.0238(10) Uani 1 1 d . . .
C22 C 0.9715(4) -0.3190(3) 0.7271(2) 0.0200(10) Uani 1 1 d . . .
C23 C 1.0848(4) -0.2459(3) 0.7588(3) 0.0240(10) Uani 1 1 d . . .
H23 H 1.1578 -0.2618 0.7560 0.029 Uiso 1 1 calc R . .
C24 C 1.0908(4) -0.1485(3) 0.7949(3) 0.0230(10) Uani 1 1 d . . .
H24 H 1.1677 -0.1001 0.8168 0.028 Uiso 1 1 calc R . .
C25 C 0.9821(4) -0.1228(3) 0.7987(2) 0.0182(9) Uani 1 1 d . . .
C26 C 0.0136(4) 1.0165(3) 1.1628(2) 0.0202(10) Uani 1 1 d . . .
C27 C 0.0160(4) 0.9938(3) 1.0795(2) 0.0254(11) Uani 1 1 d . . .
H27A H -0.0615 0.9931 1.0563 0.030 Uiso 1 1 calc R . .
H27B H 0.0836 1.0443 1.0737 0.030 Uiso 1 1 calc R . .
C29 C 0.1442(4) 0.9009(3) 1.0212(3) 0.0254(11) Uani 1 1 d . . .
C30 C 0.1624(4) 0.8031(3) 0.9987(2) 0.0218(10) Uani 1 1 d . . .
C31 C 0.2643(4) 0.7906(3) 0.9631(3) 0.0270(11) Uani 1 1 d . . .
H31 H 0.3159 0.8409 0.9522 0.032 Uiso 1 1 calc R . .
C32 C 0.2888(4) 0.7033(3) 0.9440(3) 0.0283(11) Uani 1 1 d . . .
H32 H 0.3553 0.6944 0.9188 0.034 Uiso 1 1 calc R . .
C34 C 0.5341(4) 0.5200(4) 0.7381(3) 0.0330(12) Uani 1 1 d . . .
H34A H 0.5633 0.4660 0.7103 0.040 Uiso 1 1 calc R . .
H34B H 0.6027 0.5804 0.7511 0.040 Uiso 1 1 calc R . .
C35 C 0.4278(5) 0.5196(3) 0.6880(3) 0.0328(12) Uani 1 1 d . . .
C36 C 0.3224(4) 0.4254(3) 0.6749(3) 0.0314(12) Uani 1 1 d . . .
H36A H 0.2485 0.4238 0.6471 0.038 Uiso 1 1 calc R . .
H36B H 0.3461 0.3695 0.6443 0.038 Uiso 1 1 calc R . .
C38 C 0.3898(5) 0.6105(3) 0.7273(3) 0.0403(14) Uani 1 1 d . . .
H38A H 0.3666 0.6122 0.7751 0.060 Uiso 1 1 calc R . .
H38B H 0.3203 0.6080 0.6960 0.060 Uiso 1 1 calc R . .
H38C H 0.4586 0.6682 0.7354 0.060 Uiso 1 1 calc R . .
C39 C 0.4657(6) 0.5155(4) 0.6124(4) 0.0502(16) Uani 1 1 d . . .
H39A H 0.3979 0.5154 0.5813 0.075 Uiso 1 1 calc R . .
H39B H 0.4862 0.4570 0.5876 0.075 Uiso 1 1 calc R . .
H39C H 0.5369 0.5717 0.6205 0.075 Uiso 1 1 calc R . .
C40 C 0.3555(4) 0.2440(3) 0.7127(3) 0.0202(10) Uani 1 1 d . . .
H40 H 0.2771 0.2397 0.6930 0.024 Uiso 1 1 calc R . .
C41 C 0.3908(4) 0.1610(3) 0.6909(3) 0.0217(10) Uani 1 1 d . . .
H41 H 0.3361 0.1019 0.6559 0.026 Uiso 1 1 calc R . .
C43 C 0.4016(4) -0.0138(3) 0.7578(3) 0.0256(11) Uani 1 1 d . . .
H43A H 0.3320 -0.0729 0.7474 0.031 Uiso 1 1 calc R . .
H43B H 0.3743 0.0420 0.7834 0.031 Uiso 1 1 calc R . .
C44 C 0.5086(4) -0.0109(3) 0.8093(3) 0.0260(11) Uani 1 1 d . . .
C45 C 0.6157(4) 0.0814(3) 0.8194(3) 0.0244(10) Uani 1 1 d . . .
H45A H 0.5929 0.1389 0.8470 0.029 Uiso 1 1 calc R . .
H45B H 0.6890 0.0846 0.8488 0.029 Uiso 1 1 calc R . .
C47 C 0.5446(5) -0.1031(4) 0.7724(3) 0.0354(12) Uani 1 1 d . . .
H47A H 0.6121 -0.1010 0.8049 0.053 Uiso 1 1 calc R . .
H47B H 0.5701 -0.1064 0.7248 0.053 Uiso 1 1 calc R . .
H47C H 0.4743 -0.1598 0.7642 0.053 Uiso 1 1 calc R . .
C48 C 0.4696(5) -0.0026(4) 0.8864(3) 0.0411(14) Uani 1 1 d . . .
H48A H 0.5373 -0.0008 0.9187 0.062 Uiso 1 1 calc R . .
H48B H 0.3985 -0.0583 0.8795 0.062 Uiso 1 1 calc R . .
H48C H 0.4489 0.0563 0.9092 0.062 Uiso 1 1 calc R . .
C49 C 0.6886(4) -0.2056(3) 0.5681(2) 0.0227(10) Uani 1 1 d . . .
H49 H 0.6222 -0.2029 0.5947 0.027 Uiso 1 1 calc R . .
C50 C 0.7482(4) -0.2726(3) 0.5645(3) 0.0264(11) Uani 1 1 d . . .
H50 H 0.7214 -0.3151 0.5885 0.032 Uiso 1 1 calc R . .
C52 C 0.8366(4) -0.5156(3) 0.7335(3) 0.0263(11) Uani 1 1 d . . .
H52A H 0.7583 -0.5676 0.7241 0.032 Uiso 1 1 calc R . .
H52B H 0.8335 -0.4579 0.7754 0.032 Uiso 1 1 calc R . .
C53 C 0.9430(4) -0.5469(3) 0.7552(3) 0.0260(11) Uani 1 1 d . . .
C54 C 1.0626(4) -0.4658(3) 0.7620(3) 0.0244(10) Uani 1 1 d . . .
H54A H 1.0666 -0.4061 0.8043 0.029 Uiso 1 1 calc R . .
H54B H 1.1339 -0.4843 0.7718 0.029 Uiso 1 1 calc R . .
C56 C 0.9409(4) -0.6447(3) 0.6935(3) 0.0292(11) Uani 1 1 d . . .
H56A H 0.9481 -0.6378 0.6462 0.044 Uiso 1 1 calc R . .
H56B H 0.8640 -0.6946 0.6885 0.044 Uiso 1 1 calc R . .
H56C H 1.0094 -0.6627 0.7072 0.044 Uiso 1 1 calc R . .
C57 C 0.9313(5) -0.5567(4) 0.8305(3) 0.0356(12) Uani 1 1 d . . .
H57A H 0.9981 -0.5767 0.8438 0.053 Uiso 1 1 calc R . .
H57B H 0.8530 -0.6048 0.8262 0.053 Uiso 1 1 calc R . .
H57C H 0.9355 -0.4947 0.8690 0.053 Uiso 1 1 calc R . .
C58 C 0.8637(4) -0.2940(3) 0.7352(3) 0.0218(10) Uani 1 1 d . . .
H58 H 0.7867 -0.3432 0.7166 0.026 Uiso 1 1 calc R . .
C59 C 0.8682(4) -0.1974(3) 0.7704(2) 0.0202(10) Uani 1 1 d . . .
H59 H 0.7947 -0.1824 0.7751 0.024 Uiso 1 1 calc R . .
C61 C -0.1099(4) 0.9465(3) 1.2389(3) 0.0266(11) Uani 1 1 d . . .
H61A H -0.1868 0.8963 1.2357 0.032 Uiso 1 1 calc R . .
H61B H -0.1125 1.0090 1.2747 0.032 Uiso 1 1 calc R . .
C62 C 0.0013(4) 0.9240(3) 1.2670(3) 0.0251(11) Uani 1 1 d . . .
C63 C 0.1175(4) 1.0033(3) 1.2651(3) 0.0246(10) Uani 1 1 d . . .
H63A H 0.1180 1.0672 1.3001 0.030 Uiso 1 1 calc R . .
H63B H 0.1917 0.9922 1.2810 0.030 Uiso 1 1 calc R . .
C65 C 0.0027(5) 0.8229(3) 1.2163(3) 0.0324(12) Uani 1 1 d . . .
H65A H 0.0062 0.8187 1.1655 0.049 Uiso 1 1 calc R . .
H65B H -0.0715 0.7743 1.2170 0.049 Uiso 1 1 calc R . .
H65C H 0.0744 0.8118 1.2343 0.049 Uiso 1 1 calc R . .
C66 C -0.0046(4) 0.9333(4) 1.3480(3) 0.0335(12) Uani 1 1 d . . .
H66A H -0.0056 0.9977 1.3790 0.050 Uiso 1 1 calc R . .
H66B H 0.0671 0.9230 1.3669 0.050 Uiso 1 1 calc R . .
H66C H -0.0789 0.8853 1.3493 0.050 Uiso 1 1 calc R . .
C67 C 0.0873(4) 0.7289(3) 1.0162(3) 0.0267(11) Uani 1 1 d . . .
H67 H 0.0192 0.7373 1.0401 0.032 Uiso 1 1 calc R . .
C68 C 0.1134(4) 0.6420(3) 0.9983(3) 0.0276(11) Uani 1 1 d . . .
H68 H 0.0630 0.5924 1.0104 0.033 Uiso 1 1 calc R . .
O2 O 0.1809(4) 0.4686(3) 0.9589(2) 0.0474(10) Uani 1 1 d . . .
O3 O 0.3264(3) 0.5276(2) 0.8980(2) 0.0408(10) Uani 1 1 d . . .
O12 O 0.6213(3) -0.0375(2) 0.60171(17) 0.0242(7) Uani 1 1 d . . .
O13 O 0.6893(3) -0.0185(2) 0.49802(19) 0.0352(8) Uani 1 1 d . . .
O18 O 1.0115(3) -0.3464(3) 0.4925(2) 0.0387(9) Uani 1 1 d . . .
O19 O 0.8926(3) -0.3834(2) 0.57511(17) 0.0246(7) Uani 1 1 d . . .
O28 O 0.0329(3) 0.8996(2) 1.04223(18) 0.0275(8) Uani 1 1 d . . .
O29 O 0.2224(3) 0.9725(2) 1.0213(2) 0.0410(9) Uani 1 1 d . . .
O33 O 0.4977(3) 0.5111(2) 0.8064(2) 0.0300(8) Uani 1 1 d . . .
O37 O 0.2940(3) 0.4177(2) 0.74483(19) 0.0281(8) Uani 1 1 d . . .
O42 O 0.4379(3) -0.0118(2) 0.68744(17) 0.0215(7) Uani 1 1 d . . .
O46 O 0.6445(3) 0.0816(2) 0.74738(17) 0.0201(7) Uani 1 1 d . . .
O51 O 0.8506(3) -0.4943(2) 0.66779(17) 0.0232(7) Uani 1 1 d . . .
O55 O 1.0680(3) -0.4481(2) 0.69400(18) 0.0252(7) Uani 1 1 d . . .
O60 O -0.0996(3) 0.9499(2) 1.16588(18) 0.0238(7) Uani 1 1 d . . .
O64 O 0.1190(3) 1.0017(2) 1.19064(17) 0.0233(7) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
Cl1 C100 Cl3 113.3(4) . . ?
Cl1 C100 Cl2 110.7(4) . . ?
Cl3 C100 Cl2 107.7(4) . . ?
Cl1 C100 H100 108.3 . . ?
Cl3 C100 H100 108.3 . . ?
Cl2 C100 H100 108.3 . . ?
Cl4 C101 Cl6 110.9(3) . . ?
Cl4 C101 Cl5 112.2(3) . . ?
Cl6 C101 Cl5 108.4(3) . . ?
Cl4 C101 H101 108.4 . . ?
Cl6 C101 H101 108.4 . . ?
Cl5 C101 H101 108.4 . . ?
C32 C1 C68 119.0(4) . . ?
C32 C1 C2 122.4(4) . . ?
C68 C1 C2 118.5(4) . . ?
O2 C2 O3 122.9(4) . . ?
O2 C2 C1 126.0(4) . . ?
O3 C2 C1 111.1(4) . . ?
O3 C4 C5 107.4(4) . . ?
O3 C4 H4A 110.2 . . ?
C5 C4 H4A 110.2 . . ?
O3 C4 H4B 110.2 . . ?
C5 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
O37 C5 O33 111.2(4) . . ?
O37 C5 C4 107.1(4) . . ?
O33 C5 C4 106.2(4) . . ?
O37 C5 C6 112.4(4) . . ?
O33 C5 C6 110.8(3) . . ?
C4 C5 C6 108.8(4) . . ?
C40 C6 C7 118.3(4) . . ?
C40 C6 C5 121.6(4) . . ?
C7 C6 C5 120.0(4) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C41 C9 C8 117.7(4) . . ?
C41 C9 C10 120.7(4) . . ?
C8 C9 C10 121.7(4) . . ?
O42 C10 O46 112.7(3) . . ?
O42 C10 C11 105.2(3) . . ?
O46 C10 C11 106.7(3) . . ?
O42 C10 C9 111.1(3) . . ?
O46 C10 C9 111.9(3) . . ?
C11 C10 C9 108.9(3) . . ?
O12 C11 C10 107.1(3) . . ?
O12 C11 H11A 110.3 . . ?
C10 C11 H11A 110.3 . . ?
O12 C11 H11B 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
O13 C13 O12 123.4(4) . . ?
O13 C13 C14 123.8(4) . . ?
O12 C13 C14 112.7(4) . . ?
C49 C14 C15 119.5(4) . . ?
C49 C14 C13 122.7(4) . . ?
C15 C14 C13 117.7(4) . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C50 120.1(4) . . ?
C16 C17 C18 117.7(4) . . ?
C50 C17 C18 122.1(4) . . ?
O18 C18 O19 123.9(4) . . ?
O18 C18 C17 123.7(4) . . ?
O19 C18 C17 112.4(4) . . ?
O19 C20 C21 108.1(3) . . ?
O19 C20 H20A 110.1 . . ?
C21 C20 H20A 110.1 . . ?
O19 C20 H20B 110.1 . . ?
C21 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O55 C21 O51 111.7(3) . . ?
O55 C21 C20 104.0(3) . . ?
O51 C21 C20 105.9(4) . . ?
O55 C21 C22 112.5(4) . . ?
O51 C21 C22 112.6(3) . . ?
C20 C21 C22 109.6(3) . . ?
C23 C22 C58 118.6(4) . . ?
C23 C22 C21 120.4(4) . . ?
C58 C22 C21 120.3(4) . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C59 C25 C24 118.2(4) . . ?
C59 C25 C26 120.1(4) . 2_667 ?
C24 C25 C26 121.6(4) . 2_667 ?
O64 C26 O60 112.5(3) . . ?
O64 C26 C27 107.1(3) . . ?
O60 C26 C27 105.5(4) . . ?
O64 C26 C25 111.6(3) . 2_667 ?
O60 C26 C25 112.2(3) . 2_667 ?
C27 C26 C25 107.5(3) . 2_667 ?
O28 C27 C26 110.0(3) . . ?
O28 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
O28 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
O29 C29 O28 124.3(4) . . ?
O29 C29 C30 123.4(4) . . ?
O28 C29 C30 112.3(4) . . ?
C67 C30 C31 120.0(4) . . ?
C67 C30 C29 122.6(4) . . ?
C31 C30 C29 117.3(4) . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C1 120.7(4) . . ?
C31 C32 H32 119.6 . . ?
C1 C32 H32 119.6 . . ?
O33 C34 C35 112.3(4) . . ?
O33 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
O33 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C39 C35 C34 110.2(4) . . ?
C39 C35 C36 108.8(4) . . ?
C34 C35 C36 105.2(4) . . ?
C39 C35 C38 110.5(4) . . ?
C34 C35 C38 110.2(4) . . ?
C36 C35 C38 111.8(4) . . ?
O37 C36 C35 111.9(4) . . ?
O37 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
O37 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C6 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C6 C40 H40 119.6 . . ?
C40 C41 C9 121.5(4) . . ?
C40 C41 H41 119.2 . . ?
C9 C41 H41 119.2 . . ?
O42 C43 C44 111.6(4) . . ?
O42 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
O42 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 105.7(4) . . ?
C43 C44 C47 109.7(4) . . ?
C45 C44 C47 111.4(4) . . ?
C43 C44 C48 109.7(4) . . ?
C45 C44 C48 109.6(4) . . ?
C47 C44 C48 110.7(4) . . ?
O46 C45 C44 111.1(4) . . ?
O46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
O46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C14 120.1(4) . . ?
C50 C49 H49 120.0 . . ?
C14 C49 H49 120.0 . . ?
C49 C50 C17 120.3(4) . . ?
C49 C50 H50 119.8 . . ?
C17 C50 H50 119.8 . . ?
O51 C52 C53 112.2(4) . . ?
O51 C52 H52A 109.2 . . ?
C53 C52 H52A 109.2 . . ?
O51 C52 H52B 109.2 . . ?
C53 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C57 C53 C54 110.6(4) . . ?
C57 C53 C52 109.7(4) . . ?
C54 C53 C52 105.8(4) . . ?
C57 C53 C56 110.1(4) . . ?
C54 C53 C56 110.2(4) . . ?
C52 C53 C56 110.3(4) . . ?
O55 C54 C53 111.2(4) . . ?
O55 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
O55 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C22 121.4(4) . . ?
C59 C58 H58 119.3 . . ?
C22 C58 H58 119.3 . . ?
C58 C59 C25 120.4(4) . . ?
C58 C59 H59 119.8 . . ?
C25 C59 H59 119.8 . . ?
O60 C61 C62 110.6(4) . . ?
O60 C61 H61A 109.5 . . ?
C62 C61 H61A 109.5 . . ?
O60 C61 H61B 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C65 C62 C66 110.9(4) . . ?
C65 C62 C61 111.4(4) . . ?
C66 C62 C61 109.0(4) . . ?
C65 C62 C63 110.4(4) . . ?
C66 C62 C63 109.6(4) . . ?
C61 C62 C63 105.3(4) . . ?
O64 C63 C62 110.6(4) . . ?
O64 C63 H63A 109.5 . . ?
C62 C63 H63A 109.5 . . ?
O64 C63 H63B 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C30 C67 C68 120.1(4) . . ?
C30 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C1 120.3(4) . . ?
C67 C68 H68 119.8 . . ?
C1 C68 H68 119.8 . . ?
C2 O3 C4 118.4(4) . . ?
C13 O12 C11 116.5(3) . . ?
C18 O19 C20 116.6(3) . . ?
C29 O28 C27 116.4(4) . . ?
C5 O33 C34 113.4(4) . . ?
C5 O37 C36 115.1(3) . . ?
C10 O42 C43 113.5(3) . . ?
C10 O46 C45 114.7(3) . . ?
C21 O51 C52 113.5(3) . . ?
C21 O55 C54 113.2(3) . . ?
C26 O60 C61 114.4(3) . . ?
C26 O64 C63 113.3(3) . . ?
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
C100 Cl1 1.707(7) . ?
C100 Cl3 1.751(7) . ?
C100 Cl2 1.797(8) . ?
C100 H100 0.9800 . ?
C101 Cl4 1.728(5) . ?
C101 Cl6 1.728(6) . ?
C101 Cl5 1.752(6) . ?
C101 H101 0.9800 . ?
C1 C32 1.390(6) . ?
C1 C68 1.395(6) . ?
C1 C2 1.474(6) . ?
C2 O2 1.197(5) . ?
C2 O3 1.349(6) . ?
C4 O3 1.442(5) . ?
C4 C5 1.518(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O37 1.410(5) . ?
C5 O33 1.420(5) . ?
C5 C6 1.528(6) . ?
C6 C40 1.397(6) . ?
C6 C7 1.410(6) . ?
C7 C8 1.382(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(6) . ?
C8 H8 0.9300 . ?
C9 C41 1.393(6) . ?
C9 C10 1.539(6) . ?
C10 O42 1.412(5) . ?
C10 O46 1.417(5) . ?
C10 C11 1.522(6) . ?
C11 O12 1.442(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 O13 1.218(5) . ?
C13 O12 1.346(5) . ?
C13 C14 1.487(6) . ?
C14 C49 1.399(6) . ?
C14 C15 1.400(6) . ?
C15 C16 1.395(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(6) . ?
C16 H16 0.9300 . ?
C17 C50 1.397(6) . ?
C17 C18 1.499(6) . ?
C18 O18 1.212(5) . ?
C18 O19 1.340(5) . ?
C20 O19 1.442(5) . ?
C20 C21 1.530(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O55 1.415(5) . ?
C21 O51 1.416(5) . ?
C21 C22 1.535(6) . ?
C22 C23 1.381(6) . ?
C22 C58 1.386(6) . ?
C23 C24 1.392(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.402(6) . ?
C24 H24 0.9300 . ?
C25 C59 1.389(6) . ?
C25 C26 1.526(6) 2_667 ?
C26 O64 1.409(5) . ?
C26 O60 1.417(5) . ?
C26 C27 1.515(6) . ?
C26 C25 1.526(6) 2_667 ?
C27 O28 1.446(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 O29 1.206(5) . ?
C29 O28 1.339(5) . ?
C29 C30 1.498(6) . ?
C30 C67 1.383(6) . ?
C30 C31 1.391(6) . ?
C31 C32 1.383(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C34 O33 1.436(6) . ?
C34 C35 1.519(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C39 1.519(7) . ?
C35 C36 1.527(6) . ?
C35 C38 1.530(7) . ?
C36 O37 1.438(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.384(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C43 O42 1.441(5) . ?
C43 C44 1.524(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.531(6) . ?
C44 C47 1.528(6) . ?
C44 C48 1.536(7) . ?
C45 O46 1.439(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.382(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C52 O51 1.427(5) . ?
C52 C53 1.529(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C57 1.523(7) . ?
C53 C54 1.525(6) . ?
C53 C56 1.537(6) . ?
C54 O55 1.437(5) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.384(6) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C61 O60 1.437(5) . ?
C61 C62 1.537(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C65 1.517(6) . ?
C62 C66 1.521(7) . ?
C62 C63 1.536(6) . ?
C63 O64 1.428(5) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.389(6) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 C1 C2 O2 175.8(5) . . . . ?
C68 C1 C2 O2 -6.9(8) . . . . ?
C32 C1 C2 O3 -6.0(7) . . . . ?
C68 C1 C2 O3 171.2(4) . . . . ?
O3 C4 C5 O37 -62.7(5) . . . . ?
O3 C4 C5 O33 56.3(5) . . . . ?
O3 C4 C5 C6 175.6(4) . . . . ?
O37 C5 C6 C40 -21.8(6) . . . . ?
O33 C5 C6 C40 -146.9(4) . . . . ?
C4 C5 C6 C40 96.6(5) . . . . ?
O37 C5 C6 C7 163.3(4) . . . . ?
O33 C5 C6 C7 38.1(6) . . . . ?
C4 C5 C6 C7 -78.3(5) . . . . ?
C40 C6 C7 C8 -0.7(6) . . . . ?
C5 C6 C7 C8 174.4(4) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
C7 C8 C9 C41 0.2(6) . . . . ?
C7 C8 C9 C10 -179.2(4) . . . . ?
C41 C9 C10 O42 -36.2(5) . . . . ?
C8 C9 C10 O42 143.1(4) . . . . ?
C41 C9 C10 O46 -163.1(4) . . . . ?
C8 C9 C10 O46 16.2(5) . . . . ?
C41 C9 C10 C11 79.2(5) . . . . ?
C8 C9 C10 C11 -101.4(5) . . . . ?
O42 C10 C11 O12 -63.8(4) . . . . ?
O46 C10 C11 O12 56.1(4) . . . . ?
C9 C10 C11 O12 177.0(3) . . . . ?
O13 C13 C14 C49 -163.9(5) . . . . ?
O12 C13 C14 C49 18.9(6) . . . . ?
O13 C13 C14 C15 20.7(7) . . . . ?
O12 C13 C14 C15 -156.5(4) . . . . ?
C49 C14 C15 C16 -2.7(7) . . . . ?
C13 C14 C15 C16 172.9(4) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C15 C16 C17 C50 2.1(7) . . . . ?
C15 C16 C17 C18 -173.1(4) . . . . ?
C16 C17 C18 O18 -6.6(7) . . . . ?
C50 C17 C18 O18 178.3(5) . . . . ?
C16 C17 C18 O19 170.6(4) . . . . ?
C50 C17 C18 O19 -4.5(6) . . . . ?
O19 C20 C21 O55 -168.3(3) . . . . ?
O19 C20 C21 O51 73.8(4) . . . . ?
O19 C20 C21 C22 -47.9(5) . . . . ?
O55 C21 C22 C23 32.5(5) . . . . ?
O51 C21 C22 C23 159.8(4) . . . . ?
C20 C21 C22 C23 -82.7(5) . . . . ?
O55 C21 C22 C58 -156.5(4) . . . . ?
O51 C21 C22 C58 -29.2(5) . . . . ?
C20 C21 C22 C58 88.3(5) . . . . ?
C58 C22 C23 C24 -3.1(6) . . . . ?
C21 C22 C23 C24 168.0(4) . . . . ?
C22 C23 C24 C25 -1.0(7) . . . . ?
C23 C24 C25 C59 4.6(6) . . . . ?
C23 C24 C25 C26 -179.3(4) . . . 2_667 ?
O64 C26 C27 O28 50.5(4) . . . . ?
O60 C26 C27 O28 -69.5(4) . . . . ?
C25 C26 C27 O28 170.6(3) 2_667 . . . ?
O29 C29 C30 C67 163.5(5) . . . . ?
O28 C29 C30 C67 -15.5(6) . . . . ?
O29 C29 C30 C31 -12.3(7) . . . . ?
O28 C29 C30 C31 168.8(4) . . . . ?
C67 C30 C31 C32 1.3(7) . . . . ?
C29 C30 C31 C32 177.2(4) . . . . ?
C30 C31 C32 C1 -2.1(7) . . . . ?
C68 C1 C32 C31 1.6(7) . . . . ?
C2 C1 C32 C31 178.9(4) . . . . ?
O33 C34 C35 C39 -172.6(4) . . . . ?
O33 C34 C35 C36 -55.4(5) . . . . ?
O33 C34 C35 C38 65.2(5) . . . . ?
C39 C35 C36 O37 171.6(4) . . . . ?
C34 C35 C36 O37 53.5(5) . . . . ?
C38 C35 C36 O37 -66.2(5) . . . . ?
C7 C6 C40 C41 -0.4(6) . . . . ?
C5 C6 C40 C41 -175.4(4) . . . . ?
C6 C40 C41 C9 1.4(6) . . . . ?
C8 C9 C41 C40 -1.3(6) . . . . ?
C10 C9 C41 C40 178.1(4) . . . . ?
O42 C43 C44 C45 56.2(5) . . . . ?
O42 C43 C44 C47 -63.9(5) . . . . ?
O42 C43 C44 C48 174.3(4) . . . . ?
C43 C44 C45 O46 -54.9(5) . . . . ?
C47 C44 C45 O46 64.2(5) . . . . ?
C48 C44 C45 O46 -173.0(4) . . . . ?
C15 C14 C49 C50 2.2(7) . . . . ?
C13 C14 C49 C50 -173.2(4) . . . . ?
C14 C49 C50 C17 0.4(7) . . . . ?
C16 C17 C50 C49 -2.6(7) . . . . ?
C18 C17 C50 C49 172.4(4) . . . . ?
O51 C52 C53 C57 173.3(4) . . . . ?
O51 C52 C53 C54 53.9(5) . . . . ?
O51 C52 C53 C56 -65.3(5) . . . . ?
C57 C53 C54 O55 -173.4(4) . . . . ?
C52 C53 C54 O55 -54.6(5) . . . . ?
C56 C53 C54 O55 64.6(5) . . . . ?
C23 C22 C58 C59 3.7(6) . . . . ?
C21 C22 C58 C59 -167.5(4) . . . . ?
C22 C58 C59 C25 -0.1(6) . . . . ?
C24 C25 C59 C58 -4.1(6) . . . . ?
C26 C25 C59 C58 179.8(4) 2_667 . . . ?
O60 C61 C62 C65 -64.1(5) . . . . ?
O60 C61 C62 C66 173.1(4) . . . . ?
O60 C61 C62 C63 55.6(5) . . . . ?
C65 C62 C63 O64 62.8(5) . . . . ?
C66 C62 C63 O64 -174.7(4) . . . . ?
C61 C62 C63 O64 -57.6(5) . . . . ?
C31 C30 C67 C68 -0.1(7) . . . . ?
C29 C30 C67 C68 -175.7(4) . . . . ?
C30 C67 C68 C1 -0.4(7) . . . . ?
C32 C1 C68 C67 -0.4(7) . . . . ?
C2 C1 C68 C67 -177.8(4) . . . . ?
O2 C2 O3 C4 1.6(8) . . . . ?
C1 C2 O3 C4 -176.6(4) . . . . ?
C5 C4 O3 C2 148.5(4) . . . . ?
O13 C13 O12 C11 -4.3(6) . . . . ?
C14 C13 O12 C11 172.9(4) . . . . ?
C10 C11 O12 C13 -170.8(4) . . . . ?
O18 C18 O19 C20 10.4(7) . . . . ?
C17 C18 O19 C20 -166.8(4) . . . . ?
C21 C20 O19 C18 149.9(4) . . . . ?
O29 C29 O28 C27 -11.2(7) . . . . ?
C30 C29 O28 C27 167.7(4) . . . . ?
C26 C27 O28 C29 -108.1(4) . . . . ?
O37 C5 O33 C34 -53.3(5) . . . . ?
C4 C5 O33 C34 -169.5(4) . . . . ?
C6 C5 O33 C34 72.5(5) . . . . ?
C35 C34 O33 C5 57.8(5) . . . . ?
O33 C5 O37 C36 52.6(5) . . . . ?
C4 C5 O37 C36 168.2(3) . . . . ?
C6 C5 O37 C36 -72.3(4) . . . . ?
C35 C36 O37 C5 -55.1(5) . . . . ?
O46 C10 O42 C43 52.1(4) . . . . ?
C11 C10 O42 C43 168.0(3) . . . . ?
C9 C10 O42 C43 -74.3(4) . . . . ?
C44 C43 O42 C10 -56.7(4) . . . . ?
O42 C10 O46 C45 -51.7(4) . . . . ?
C11 C10 O46 C45 -166.7(3) . . . . ?
C9 C10 O46 C45 74.3(4) . . . . ?
C44 C45 O46 C10 54.7(4) . . . . ?
O55 C21 O51 C52 54.3(5) . . . . ?
C20 C21 O51 C52 166.9(3) . . . . ?
C22 C21 O51 C52 -73.4(4) . . . . ?
C53 C52 O51 C21 -55.6(5) . . . . ?
O51 C21 O55 C54 -55.5(5) . . . . ?
C20 C21 O55 C54 -169.2(3) . . . . ?
C22 C21 O55 C54 72.3(4) . . . . ?
C53 C54 O55 C21 57.7(4) . . . . ?
O64 C26 O60 C61 52.6(4) . . . . ?
C27 C26 O60 C61 169.0(3) . . . . ?
C25 C26 O60 C61 -74.3(4) 2_667 . . . ?
C62 C61 O60 C26 -55.2(4) . . . . ?
O60 C26 O64 C63 -54.1(4) . . . . ?
C27 C26 O64 C63 -169.5(3) . . . . ?
C25 C26 O64 C63 73.1(4) 2_667 . . . ?
C62 C63 O64 C26 58.7(4) . . . . ?
