# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001



data_global
_journal_coden_Cambridge           440

# 1. SUBMISSION DETAILS

_publ_contact_author
;
For X-ray structures:
Jones, Peter G.
Institut f\"ur Analytische und Anorganische Chemie
Technische Universit\"at Braunschweig
Postfach 3329
38023 Braunschweig
Germany
;
_publ_contact_author_phone        '049 531 391-5382'
_publ_contact_author_fax          '049 531 391-5387'
_publ_contact_author_email        p.jones@tu-bs.de
_publ_requested_journal           'New Journal of Chemistry'
_publ_requested_coeditor_name     ?

_publ_contact_letter
;
;

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Synthesis and Structure of Bicyclic Double Enediynes
;

loop_
_publ_author_name
_publ_author_address
'Konig, Burkhard'
;     Institut f\"ur Organische Chemie
Technische Universit\"at Braunschweig
Postfach 3329
38023 Braunschweig
Germany
;
'Pitsch, Wolfgang'
;     Institut f\"ur Organische Chemie
Technische Universit\"at Braunschweig
Postfach 3329
38023 Braunschweig
Germany
;
'Dix, Ina'
;     Institut f\"ur Analytische und Anorganische Chemie
Technische Universit\"at Braunschweig
Postfach 3329
38023 Braunschweig
Germany
;
'Jones, Peter G.'
;     Institut f\"ur Analytische und Anorganische Chemie
Technische Universit\"at Braunschweig
Postfach 3329
38023 Braunschweig
Germany
;

#==============================================================================

data_noplaz
_database_code_CSD                100823
_audit_creation_method            SHELXL
_chemical_name_systematic
;
1,10-Dibromo-4,7-bis-(3-bromo-prop-1-ynyl)-4,7-bisbenzoyloxy-dodeca-
2,8-diyne
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C30 H26 Br4 O2'
_chemical_formula_weight          738.15
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
'Br'  'Br'  -0.2901   2.4595
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                    9.5318(16)
_cell_length_b                    15.850(2)
_cell_length_c                    10.3573(11)
_cell_angle_alpha                 90.00
_cell_angle_beta                  110.16
_cell_angle_gamma                 90.00
_cell_volume                      1468.9(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     64
_cell_measurement_theta_min       5
_cell_measurement_theta_max       12.5

_exptl_crystal_description        tablet
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.45
_exptl_crystal_size_mid           0.30
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.669
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              724
_exptl_absorpt_coefficient_mu     5.504
_exptl_absorpt_correction_type    Psi-scans
_exptl_absorpt_correction_T_min   0.545
_exptl_absorpt_correction_T_max   0.962

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Siemens P4'
_diffrn_measurement_method        \w-scans
_diffrn_standards_number          3
_diffrn_standards_interval_count  247
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         0
_diffrn_reflns_number             4556
_diffrn_reflns_av_R_equivalents   0.0419
_diffrn_reflns_av_sigmaI/netI     0.1022
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        0
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          3.32
_diffrn_reflns_theta_max          25.00
_reflns_number_total              2547
_reflns_number_observed           1397
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'Siemens XSCANS'
_computing_cell_refinement        'Siemens XSCANS'
_computing_data_reduction         'Siemens XSCANS'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'Siemens XP'
_computing_publication_material   SHELXL-93

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  Weighted R-factors wR and all
goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     riding
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0036(4)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          2547
_refine_ls_number_parameters      164
_refine_ls_number_restraints      132
_refine_ls_R_factor_all           0.1093
_refine_ls_R_factor_obs           0.0470
_refine_ls_wR_factor_all          0.1061
_refine_ls_wR_factor_obs          0.0932
_refine_ls_goodness_of_fit_all    0.903
_refine_ls_goodness_of_fit_obs    1.100
_refine_ls_restrained_S_all       0.882
_refine_ls_restrained_S_obs       1.051
_refine_ls_shift/esd_max          0.000
_refine_ls_shift/esd_mean         0.000

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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Br1 Br 0.52533(7) 0.75214(5) 0.76355(6) 0.0442(2) Uani 1 d . .
Br2 Br 0.23859(12) 0.48803(6) -0.01936(7) 0.0933(4) Uani 1 d . .
O O 0.2282(4) 0.4262(2) 0.4937(3) 0.0203(8) Uani 1 d U .
C1 C 0.4015(6) 0.6612(4) 0.7949(5) 0.0324(15) Uani 1 d U .
H1A H 0.4646 0.6238 0.8686 0.039 Uiso 1 calc R .
H1B H 0.3236 0.6859 0.8265 0.039 Uiso 1 calc R .
C2 C 0.3297(6) 0.6111(3) 0.6707(5) 0.0229(13) Uani 1 d U .
C3 C 0.2679(5) 0.5690(3) 0.5727(5) 0.0189(12) Uani 1 d U .
C4 C 0.1848(5) 0.5119(3) 0.4591(4) 0.0174(12) Uani 1 d U .
C5 C 0.0166(5) 0.5138(3) 0.4363(4) 0.0169(12) Uani 1 d U .
H5A H -0.0216 0.5718 0.4110 0.020 Uiso 1 calc R .
H5B H -0.0367 0.4761 0.3586 0.020 Uiso 1 calc R .
C6 C 0.2278(7) 0.5834(4) 0.0925(5) 0.0409(17) Uani 1 d U .
H6A H 0.3176 0.6190 0.1091 0.049 Uiso 1 calc R .
H6B H 0.1391 0.6179 0.0422 0.049 Uiso 1 calc R .
C7 C 0.2179(6) 0.5575(3) 0.2235(5) 0.0264(13) Uani 1 d U .
C8 C 0.2096(5) 0.5373(3) 0.3291(5) 0.0209(13) Uani 1 d U .
C9 C 0.3836(5) 0.4077(3) 0.5288(5) 0.0242(13) Uani 1 d U .
H9A H 0.4438 0.4593 0.5619 0.029 Uiso 1 calc R .
H9B H 0.4041 0.3863 0.4473 0.029 Uiso 1 calc R .
C10 C 0.4236(5) 0.3415(3) 0.6409(5) 0.0205(12) Uani 1 d U .
C11 C 0.5221(6) 0.2764(3) 0.6422(5) 0.0299(14) Uani 1 d U .
H11 H 0.5612 0.2711 0.5697 0.036 Uiso 1 calc R .
C12 C 0.5630(7) 0.2192(4) 0.7511(6) 0.0405(16) Uani 1 d U .
H12 H 0.6313 0.1752 0.7532 0.049 Uiso 1 calc R .
C13 C 0.5058(6) 0.2258(4) 0.8552(6) 0.0346(15) Uani 1 d U .
H13 H 0.5350 0.1868 0.9294 0.041 Uiso 1 calc R .
C14 C 0.4057(6) 0.2893(4) 0.8521(5) 0.0326(15) Uani 1 d U .
H14 H 0.3644 0.2933 0.9232 0.039 Uiso 1 calc R .
C15 C 0.3658(6) 0.3466(4) 0.7460(5) 0.0279(13) Uani 1 d U .
H15 H 0.2974 0.3904 0.7450 0.034 Uiso 1 calc R .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0495(4) 0.0446(5) 0.0414(4) -0.0139(3) 0.0196(3) -0.0237(4)
Br2 0.1561(10) 0.0909(8) 0.0443(4) -0.0072(4) 0.0492(5) 0.0336(7)
O 0.019(2) 0.009(2) 0.0315(19) 0.0040(16) 0.0068(16) -0.0004(16)
C1 0.038(4) 0.031(4) 0.026(3) 0.004(2) 0.008(3) -0.014(3)
C2 0.023(3) 0.022(4) 0.025(3) 0.002(2) 0.010(2) -0.003(3)
C3 0.016(3) 0.019(3) 0.022(2) 0.007(2) 0.008(2) 0.003(2)
C4 0.019(3) 0.011(3) 0.025(2) -0.004(2) 0.011(2) -0.005(2)
C5 0.012(3) 0.016(3) 0.022(2) 0.002(2) 0.006(2) 0.002(2)
C6 0.053(4) 0.047(5) 0.028(3) 0.000(3) 0.020(3) -0.003(3)
C7 0.032(3) 0.022(4) 0.026(3) 0.005(3) 0.010(3) -0.003(3)
C8 0.018(3) 0.017(3) 0.027(3) 0.002(2) 0.006(2) 0.002(2)
C9 0.019(3) 0.025(4) 0.030(3) 0.003(2) 0.011(2) 0.004(2)
C10 0.016(3) 0.018(3) 0.026(3) -0.004(2) 0.006(2) -0.001(2)
C11 0.029(4) 0.028(4) 0.036(3) -0.002(2) 0.016(3) 0.005(3)
C12 0.032(4) 0.035(4) 0.051(4) 0.015(3) 0.010(3) 0.014(3)
C13 0.032(4) 0.032(4) 0.035(3) 0.019(3) 0.004(3) -0.003(3)
C14 0.034(4) 0.038(4) 0.028(3) 0.008(3) 0.014(3) -0.002(3)
C15 0.022(3) 0.031(4) 0.029(3) 0.001(2) 0.006(2) 0.003(3)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Br1 C1 1.9594(51) . ?
Br2 C6 1.9290(56) . ?
O C9 1.4281(55) . ?
O C4 1.4300(58) . ?
C1 C2 1.4649(67) . ?
C2 C3 1.1876(64) . ?
C3 C4 1.4789(68) . ?
C4 C8 1.5003(63) . ?
C4 C5 1.5386(64) . ?
C5 C5 1.5239(82) 3_566 ?
C6 C7 1.4512(66) . ?
C7 C8 1.1683(61) . ?
C9 C10 1.5135(66) . ?
C10 C15 1.3814(65) . ?
C10 C11 1.3916(70) . ?
C11 C12 1.3942(72) . ?
C12 C13 1.3694(80) . ?
C13 C14 1.3783(76) . ?
C14 C15 1.3749(69) . ?

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
C9 O C4 116.3(4) . . ?
C2 C1 Br1 112.3(3) . . ?
C3 C2 C1 177.3(5) . . ?
C2 C3 C4 174.5(5) . . ?
O C4 C3 110.7(4) . . ?
O C4 C8 111.0(4) . . ?
C3 C4 C8 110.1(4) . . ?
O C4 C5 104.7(4) . . ?
C3 C4 C5 110.7(4) . . ?
C8 C4 C5 109.6(4) . . ?
C5 C5 C4 112.2(5) 3_566 . ?
C7 C6 Br2 112.0(4) . . ?
C8 C7 C6 179.5(6) . . ?
C7 C8 C4 175.2(6) . . ?
O C9 C10 107.6(4) . . ?
C15 C10 C11 119.2(5) . . ?
C15 C10 C9 120.0(5) . . ?
C11 C10 C9 120.8(5) . . ?
C10 C11 C12 119.3(5) . . ?
C13 C12 C11 120.7(6) . . ?
C12 C13 C14 119.8(5) . . ?
C15 C14 C13 120.0(5) . . ?
C14 C15 C10 121.0(5) . . ?

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
Br1 C1 C2 C3 -167.8(117) . . . . ?
C1 C2 C3 C4 -12.4(164) . . . . ?
C9 O C4 C3 -56.9(5) . . . . ?
C9 O C4 C8 65.6(5) . . . . ?
C9 O C4 C5 -176.3(4) . . . . ?
C2 C3 C4 O -58.3(57) . . . . ?
C2 C3 C4 C8 178.6(1000) . . . . ?
C2 C3 C4 C5 57.3(57) . . . . ?
O C4 C5 C5 59.3(6) . . . 3_566 ?
C3 C4 C5 C5 -60.1(7) . . . 3_566 ?
C8 C4 C5 C5 178.3(5) . . . 3_566 ?
Br2 C6 C7 C8 -159.4(778) . . . . ?
C6 C7 C8 C4 64.5(810) . . . . ?
O C4 C8 C7 113.8(67) . . . . ?
C3 C4 C8 C7 -123.3(66) . . . . ?
C5 C4 C8 C7 -1.3(69) . . . . ?
C4 O C9 C10 144.1(4) . . . . ?
O C9 C10 C15 -41.0(6) . . . . ?
O C9 C10 C11 141.1(5) . . . . ?
C15 C10 C11 C12 -1.5(8) . . . . ?
C9 C10 C11 C12 176.4(5) . . . . ?
C10 C11 C12 C13 0.8(9) . . . . ?
C11 C12 C13 C14 0.5(9) . . . . ?
C12 C13 C14 C15 -1.2(9) . . . . ?
C13 C14 C15 C10 0.6(8) . . . . ?
C11 C10 C15 C14 0.8(8) . . . . ?
C9 C10 C15 C14 -177.1(5) . . . . ?

_refine_diff_density_max    0.974
_refine_diff_density_min   -1.113
_refine_diff_density_rms    0.093



data_ada                       
_database_code_CSD               116500 #[CCDC 100823]
_audit_creation_method            SHELXL
_chemical_name_systematic
;
1,8-Dibenzoyloxy-bicyclo[6.6.4]octadeca-4,11-diene-2,6,9,13-tetrayne
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C32 H26 O2'
_chemical_formula_weight          442.53
_chemical_melting_point           ?
_chemical_compound_source         ?

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'

_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                    9.108(4)
_cell_length_b                    11.199(3)
_cell_length_c                    25.190(6)
_cell_angle_alpha                 96.03(3)
_cell_angle_beta                  97.718(18)
_cell_angle_gamma                 109.50(3)
_cell_volume                      2368.9(13)
_cell_formula_units_Z             4
_cell_measurement_temperature     143(2)
_cell_measurement_reflns_used     48
_cell_measurement_theta_min       10
_cell_measurement_theta_max       11.5

_exptl_crystal_description        tablet
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.68
_exptl_crystal_size_mid           0.40
_exptl_crystal_size_min           0.19
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.241
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              936
_exptl_absorpt_coefficient_mu     0.076
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       143(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Stoe STADI-4'
_diffrn_measurement_method        \w/\q-scans
_diffrn_standards_number          3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   60
_diffrn_standards_decay_%         1
_diffrn_reflns_number             15813
_diffrn_reflns_av_R_equivalents   0.0687
_diffrn_reflns_av_sigmaI/netI     0.1025
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -29
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          3.07
_diffrn_reflns_theta_max          25.04
_reflns_number_total              8350
_reflns_number_observed           4258
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'Stoe DIF4'
_computing_cell_refinement        'Stoe DIF4'
_computing_data_reduction         'Stoe REDU4'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'Siemens XP'
_computing_publication_material   SHELXL-93

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  Weighted R-factors wR and all
goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The bridges C15 to C18 in both molecules are disorderedover two positions.
A corresponding model was employed.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     riding
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8350
_refine_ls_number_parameters      651
_refine_ls_number_restraints      722
_refine_ls_R_factor_all           0.1476
_refine_ls_R_factor_obs           0.0612
_refine_ls_wR_factor_all          0.1446
_refine_ls_wR_factor_obs          0.1111
_refine_ls_goodness_of_fit_all    1.018
_refine_ls_goodness_of_fit_obs    1.137
_refine_ls_restrained_S_all       0.979
_refine_ls_restrained_S_obs       1.049
_refine_ls_shift/esd_max          -0.009
_refine_ls_shift/esd_mean         0.000

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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 1.0624(2) 0.1300(2) 0.37712(8) 0.0408(5) Uani 1 d U .
O2 O 1.5359(2) 0.1818(2) 0.14367(8) 0.0378(5) Uani 1 d U .
C1 C 1.4553(3) 0.1642(3) 0.18876(12) 0.0360(7) Uani 1 d U .
C2 C 1.5192(3) 0.0952(3) 0.22747(12) 0.0346(7) Uani 1 d U .
C3 C 1.5574(3) 0.0483(3) 0.26453(12) 0.0362(8) Uani 1 d U .
C4 C 1.5897(3) -0.0061(3) 0.31159(12) 0.0386(8) Uani 1 d U .
H4 H 1.6730 -0.0396 0.3148 0.046 Uiso 1 calc R .
C5 C 1.5044(3) -0.0107(3) 0.35128(12) 0.0379(8) Uani 1 d U .
H5 H 1.5292 -0.0470 0.3822 0.045 Uiso 1 calc R .
C6 C 1.3777(3) 0.0373(3) 0.34840(11) 0.0350(7) Uani 1 d U .
C7 C 1.2736(4) 0.0797(3) 0.34330(12) 0.0364(8) Uani 1 d U .
C8 C 1.1461(3) 0.1336(3) 0.33233(12) 0.0363(7) Uani 1 d U .
C9 C 1.0363(3) 0.0569(3) 0.28196(13) 0.0364(8) Uani 1 d U .
C10 C 0.9615(3) 0.0012(3) 0.23881(13) 0.0367(8) Uani 1 d U .
C11 C 0.8938(3) -0.0607(3) 0.18436(13) 0.0410(8) Uani 1 d U .
H11 H 0.7842 -0.1110 0.1755 0.049 Uiso 1 calc R .
C12 C 0.9821(4) -0.0492(3) 0.14568(13) 0.0410(8) Uani 1 d U .
H12 H 0.9338 -0.0922 0.1098 0.049 Uiso 1 calc R .
C13 C 1.1469(4) 0.0260(3) 0.15659(12) 0.0361(8) Uani 1 d U .
C14 C 1.2838(4) 0.0888(3) 0.17022(12) 0.0359(8) Uani 1 d U .
C15 C 1.4885(4) 0.3027(3) 0.21769(12) 0.0415(8) Uani 1 d DU .
H15A_a H 1.6027 0.3526 0.2209 0.050 Uiso 1 calc R 1
H15B_a H 1.4292 0.3433 0.1943 0.050 Uiso 1 calc R 1
C16_a C 1.4449(4) 0.3135(3) 0.27452(13) 0.0372(9) Uani 0.933(5) d PDU 1
H16A_a H 1.4612 0.2435 0.2926 0.045 Uiso 0.933(5) calc PR 1
H16B_a H 1.5169 0.3960 0.2965 0.045 Uiso 0.933(5) calc PR 1
C17_a C 1.2748(4) 0.3064(3) 0.27311(13) 0.0362(9) Uani 0.933(5) d PDU 1
H17A_a H 1.2059 0.2391 0.2428 0.043 Uiso 0.933(5) calc PR 1
H17B_a H 1.2670 0.3892 0.2655 0.043 Uiso 0.933(5) calc PR 1
C18 C 1.2109(4) 0.2766(3) 0.32630(13) 0.0419(8) Uani 1 d DU .
H18A_a H 1.2975 0.3226 0.3574 0.050 Uiso 1 calc R 1
H18B_a H 1.1254 0.3119 0.3287 0.050 Uiso 1 calc R 1
C16#_b C 1.3397(33) 0.2999(48) 0.2423(12) 0.038(7) Uani 0.067(5) d PDU 2
H16C_b H 1.3109 0.3746 0.2341 0.045 Uiso 0.067(5) calc PR 2
H16D_b H 1.2497 0.2211 0.2251 0.045 Uiso 0.067(5) calc PR 2
C17#_b C 1.3674(30) 0.3030(42) 0.3033(11) 0.031(8) Uani 0.067(5) d PDU 2
H17C_b H 1.4441 0.3882 0.3211 0.037 Uiso 0.067(5) calc PR 2
H17D_b H 1.4141 0.2377 0.3119 0.037 Uiso 0.067(5) calc PR 2
C19 C 0.9862(4) 0.0032(3) 0.38772(12) 0.0390(8) Uani 1 d U .
H19A H 1.0670 -0.0336 0.4004 0.047 Uiso 1 calc R .
H19B H 0.9190 -0.0521 0.3539 0.047 Uiso 1 calc R .
C20 C 0.8866(3) 0.0060(3) 0.42994(12) 0.0417(8) Uani 1 d U .
C21 C 0.8292(4) -0.1033(4) 0.45291(13) 0.0543(10) Uani 1 d U .
H21 H 0.8546 -0.1766 0.4419 0.065 Uiso 1 calc R .
C22 C 0.7351(4) -0.1066(5) 0.49174(15) 0.0702(12) Uani 1 d U .
H22 H 0.6963 -0.1822 0.5073 0.084 Uiso 1 calc R .
C23 C 0.6975(4) -0.0028(5) 0.50791(15) 0.0747(14) Uani 1 d U .
H23 H 0.6330 -0.0058 0.5348 0.090 Uiso 1 calc R .
C24 C 0.7527(4) 0.1067(4) 0.48545(14) 0.0635(11) Uani 1 d U .
H24 H 0.7267 0.1796 0.4968 0.076 Uiso 1 calc R .
C25 C 0.8465(4) 0.1105(4) 0.44613(13) 0.0528(9) Uani 1 d U .
H25 H 0.8833 0.1859 0.4302 0.063 Uiso 1 calc R .
C26 C 1.5293(4) 0.0638(3) 0.11314(12) 0.0428(8) Uani 1 d U .
H26A H 1.4181 0.0117 0.0967 0.051 Uiso 1 calc R .
H26B H 1.5705 0.0140 0.1375 0.051 Uiso 1 calc R .
C27 C 1.6268(3) 0.0926(3) 0.06948(11) 0.0357(8) Uani 1 d U .
C28 C 1.6887(3) 0.0027(3) 0.05052(12) 0.0415(8) Uani 1 d U .
H28 H 1.6698 -0.0742 0.0655 0.050 Uiso 1 calc R .
C29 C 1.7779(4) 0.0239(4) 0.00992(13) 0.0524(9) Uani 1 d U .
H29 H 1.8200 -0.0385 -0.0028 0.063 Uiso 1 calc R .
C30 C 1.8062(4) 0.1350(4) -0.01215(13) 0.0537(10) Uani 1 d U .
H30 H 1.8682 0.1499 -0.0399 0.064 Uiso 1 calc R .
C31 C 1.7436(4) 0.2245(4) 0.00639(13) 0.0494(9) Uani 1 d U .
H31 H 1.7613 0.3008 -0.0091 0.059 Uiso 1 calc R .
C32 C 1.6553(4) 0.2041(3) 0.04721(12) 0.0422(8) Uani 1 d U .
H32 H 1.6141 0.2669 0.0601 0.051 Uiso 1 calc R .
O1' O 0.9329(2) 0.5820(2) 0.34271(8) 0.0436(6) Uani 1 d U .
O2' O 1.4844(2) 0.6655(2) 0.13155(8) 0.0412(6) Uani 1 d U .
C1' C 1.3769(4) 0.6392(3) 0.16888(12) 0.0374(8) Uani 1 d U .
C2' C 1.2566(4) 0.5075(3) 0.15429(12) 0.0392(8) Uani 1 d U .
C3' C 1.1480(4) 0.4092(3) 0.14815(12) 0.0380(8) Uani 1 d U .
C4' C 1.0130(3) 0.2972(3) 0.14595(12) 0.0399(8) Uani 1 d U .
H4' H 0.9875 0.2274 0.1172 0.048 Uiso 1 calc R .
C5' C 0.9220(4) 0.2889(3) 0.18362(12) 0.0420(8) Uani 1 d U .
H5' H 0.8334 0.2125 0.1813 0.050 Uiso 1 calc R .
C6' C 0.9531(3) 0.3907(3) 0.22724(13) 0.0388(8) Uani 1 d U .
C7' C 0.9876(3) 0.4806(3) 0.26245(13) 0.0400(8) Uani 1 d U .
C8' C 1.0406(3) 0.5964(3) 0.30485(12) 0.0370(8) Uani 1 d U .
C9' C 1.2007(4) 0.6114(3) 0.33300(12) 0.0383(8) Uani 1 d U .
C10' C 1.3360(4) 0.6287(3) 0.34960(11) 0.0372(8) Uani 1 d U .
C11' C 1.5004(4) 0.6473(3) 0.36305(12) 0.0403(8) Uani 1 d U .
H11' H 1.5456 0.6497 0.3996 0.048 Uiso 1 calc R .
C12' C 1.5920(4) 0.6615(3) 0.32492(12) 0.0395(8) Uani 1 d U .
H12' H 1.7010 0.6737 0.3350 0.047 Uiso 1 calc R .
C13' C 1.5287(4) 0.6585(3) 0.26959(13) 0.0363(8) Uani 1 d U .
C14' C 1.4629(3) 0.6526(3) 0.22445(13) 0.0356(7) Uani 1 d U .
C15' C 1.2918(4) 0.7377(3) 0.16386(13) 0.0447(8) Uani 1 d DU .
H15C_a H 1.3680 0.8239 0.1807 0.054 Uiso 1 calc R 1
H15D_a H 1.2610 0.7400 0.1249 0.054 Uiso 1 calc R 1
C16'_a C 1.1440(4) 0.7105(4) 0.19012(14) 0.0378(10) Uani 0.868(5) d PDU 1
H16C_a H 1.0678 0.7420 0.1695 0.045 Uiso 0.868(5) calc PR 1
H16D_a H 1.0927 0.6166 0.1880 0.045 Uiso 0.868(5) calc PR 1
C17'_a C 1.1823(4) 0.7740(4) 0.24913(14) 0.0381(10) Uani 0.868(5) d PDU 1
H17C_a H 1.2052 0.8672 0.2505 0.046 Uiso 0.868(5) calc PR 1
H17D_a H 1.2791 0.7626 0.2672 0.046 Uiso 0.868(5) calc PR 1
C18' C 1.0445(4) 0.7186(3) 0.28173(13) 0.0486(9) Uani 1 d DU .
H18C_a H 1.0538 0.7859 0.3121 0.058 Uiso 1 calc R 1
H18D_a H 0.9420 0.7004 0.2574 0.058 Uiso 1 calc R 1
C16"_b C 1.2348(24) 0.7675(23) 0.2195(7) 0.037(5) Uani 0.132(5) d PDU 2
H16E_b H 1.3019 0.7487 0.2494 0.044 Uiso 0.132(5) calc PR 2
H16F_b H 1.2524 0.8603 0.2267 0.044 Uiso 0.132(5) calc PR 2
C17"_b C 1.0608(22) 0.6920(22) 0.2207(7) 0.037(5) Uani 0.132(5) d PDU 2
H17E_b H 1.0349 0.5991 0.2086 0.045 Uiso 0.132(5) calc PR 2
H17F_b H 0.9896 0.7224 0.1970 0.045 Uiso 0.132(5) calc PR 2
C19' C 0.9106(4) 0.4693(3) 0.36738(14) 0.0546(10) Uani 1 d U .
H19C H 1.0146 0.4621 0.3800 0.066 Uiso 1 calc R .
H19D H 0.8467 0.3922 0.3404 0.066 Uiso 1 calc R .
C20' C 0.8276(4) 0.4766(3) 0.41455(13) 0.0412(8) Uani 1 d U .
C21' C 0.6914(4) 0.3800(3) 0.41722(15) 0.0551(10) Uani 1 d U .
H21' H 0.6456 0.3104 0.3880 0.066 Uiso 1 calc R .
C22' C 0.6193(5) 0.3821(4) 0.46183(19) 0.0795(13) Uani 1 d U .
H22' H 0.5254 0.3135 0.4636 0.095 Uiso 1 calc R .
C23' C 0.6835(5) 0.4833(5) 0.50377(17) 0.0733(12) Uani 1 d U .
H23' H 0.6343 0.4850 0.5347 0.088 Uiso 1 calc R .
C24' C 0.8165(5) 0.5804(4) 0.50088(16) 0.0715(12) Uani 1 d U .
H24' H 0.8601 0.6513 0.5296 0.086 Uiso 1 calc R .
C25' C 0.8891(4) 0.5775(4) 0.45680(16) 0.0677(12) Uani 1 d U .
H25' H 0.9833 0.6463 0.4554 0.081 Uiso 1 calc R .
C26' C 1.5699(4) 0.5793(3) 0.12876(13) 0.0469(9) Uani 1 d U .
H26C H 1.4950 0.4896 0.1225 0.056 Uiso 1 calc R .
H26D H 1.6430 0.5937 0.1636 0.056 Uiso 1 calc R .
C27' C 1.6626(4) 0.6009(3) 0.08324(12) 0.0371(8) Uani 1 d U .
C28' C 1.7937(4) 0.5636(3) 0.08550(13) 0.0469(9) Uani 1 d U .
H28' H 1.8259 0.5294 0.1161 0.056 Uiso 1 calc R .
C29' C 1.8774(4) 0.5761(3) 0.04348(14) 0.0548(10) Uani 1 d U .
H29' H 1.9675 0.5509 0.0453 0.066 Uiso 1 calc R .
C30' C 1.8311(4) 0.6246(4) -0.00101(14) 0.0575(10) Uani 1 d U .
H30' H 1.8886 0.6319 -0.0300 0.069 Uiso 1 calc R .
C31' C 1.7015(4) 0.6631(3) -0.00385(13) 0.0526(10) Uani 1 d U .
H31' H 1.6704 0.6976 -0.0345 0.063 Uiso 1 calc R .
C32' C 1.6169(4) 0.6507(3) 0.03862(12) 0.0448(9) Uani 1 d U .
H32' H 1.5274 0.6766 0.0369 0.054 Uiso 1 calc R .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0404(12) 0.0457(14) 0.0406(12) 0.0079(11) 0.0170(10) 0.0168(11)
O2 0.0365(12) 0.0444(14) 0.0334(12) 0.0069(10) 0.0113(10) 0.0134(10)
C1 0.0339(16) 0.043(2) 0.0334(17) 0.0093(14) 0.0099(14) 0.0145(15)
C2 0.0299(16) 0.041(2) 0.0337(17) 0.0036(15) 0.0097(14) 0.0133(15)
C3 0.0296(17) 0.042(2) 0.0365(18) -0.0011(15) 0.0068(14) 0.0141(15)
C4 0.0307(17) 0.049(2) 0.0378(18) 0.0042(16) -0.0018(14) 0.0196(15)
C5 0.0348(17) 0.043(2) 0.0364(18) 0.0088(15) -0.0017(14) 0.0163(15)
C6 0.0328(17) 0.038(2) 0.0296(17) 0.0007(14) 0.0044(14) 0.0087(15)
C7 0.0325(17) 0.039(2) 0.0335(17) 0.0020(15) 0.0090(14) 0.0068(15)
C8 0.0343(17) 0.042(2) 0.0375(17) 0.0078(15) 0.0142(14) 0.0166(15)
C9 0.0329(17) 0.043(2) 0.0394(18) 0.0122(16) 0.0113(14) 0.0179(15)
C10 0.0272(16) 0.042(2) 0.0413(18) 0.0103(16) 0.0075(14) 0.0117(15)
C11 0.0259(16) 0.043(2) 0.051(2) 0.0060(16) -0.0002(15) 0.0111(15)
C12 0.0345(17) 0.047(2) 0.0384(18) -0.0002(16) -0.0033(15) 0.0159(15)
C13 0.0337(17) 0.048(2) 0.0304(17) 0.0086(15) 0.0028(14) 0.0201(15)
C14 0.0374(18) 0.044(2) 0.0331(17) 0.0102(15) 0.0084(14) 0.0216(16)
C15 0.0425(19) 0.040(2) 0.0461(19) 0.0112(16) 0.0196(16) 0.0147(16)
C16_a 0.0365(19) 0.036(2) 0.039(2) 0.0024(16) 0.0091(16) 0.0125(16)
C17_a 0.040(2) 0.031(2) 0.039(2) 0.0093(16) 0.0095(16) 0.0141(16)
C18 0.0446(19) 0.037(2) 0.049(2) 0.0032(16) 0.0189(16) 0.0172(16)
C16#_b 0.035(13) 0.044(16) 0.037(11) 0.010(13) 0.006(11) 0.017(12)
C17#_b 0.036(12) 0.024(15) 0.039(11) 0.010(13) 0.014(11) 0.013(11)
C19 0.0361(18) 0.045(2) 0.0372(18) 0.0094(15) 0.0081(14) 0.0142(15)
C20 0.0253(16) 0.059(2) 0.0323(18) 0.0074(16) -0.0004(13) 0.0059(16)
C21 0.0386(19) 0.067(3) 0.045(2) 0.0121(18) 0.0036(16) 0.0030(18)
C22 0.046(2) 0.098(3) 0.053(2) 0.028(2) 0.0105(19) 0.002(2)
C23 0.036(2) 0.146(4) 0.041(2) 0.023(3) 0.0118(17) 0.026(3)
C24 0.045(2) 0.111(3) 0.040(2) 0.004(2) 0.0084(17) 0.037(2)
C25 0.042(2) 0.079(3) 0.040(2) 0.0117(19) 0.0103(16) 0.0237(19)
C26 0.0449(19) 0.045(2) 0.0348(18) -0.0006(16) 0.0083(15) 0.0134(16)
C27 0.0289(16) 0.045(2) 0.0263(16) -0.0015(14) 0.0010(13) 0.0076(15)
C28 0.0377(18) 0.042(2) 0.0393(19) -0.0012(15) 0.0033(15) 0.0105(16)
C29 0.043(2) 0.067(3) 0.044(2) -0.0090(18) 0.0047(17) 0.0202(19)
C30 0.046(2) 0.069(3) 0.037(2) -0.0034(18) 0.0155(16) 0.0089(19)
C31 0.048(2) 0.053(2) 0.0395(19) 0.0083(17) 0.0107(16) 0.0073(18)
C32 0.0417(19) 0.047(2) 0.0374(18) 0.0046(16) 0.0090(15) 0.0144(16)
O1' 0.0410(12) 0.0494(15) 0.0493(13) 0.0142(11) 0.0220(11) 0.0202(11)
O2' 0.0481(13) 0.0398(14) 0.0417(13) 0.0112(10) 0.0210(11) 0.0171(11)
C1' 0.0392(18) 0.044(2) 0.0316(16) 0.0112(15) 0.0140(14) 0.0140(15)
C2' 0.0406(19) 0.049(2) 0.0307(17) 0.0081(15) 0.0071(14) 0.0182(16)
C3' 0.0416(19) 0.043(2) 0.0302(17) 0.0034(15) 0.0049(14) 0.0168(16)
C4' 0.0353(18) 0.039(2) 0.0373(18) -0.0052(15) -0.0043(15) 0.0107(15)
C5' 0.0324(17) 0.043(2) 0.0439(19) -0.0005(16) -0.0010(15) 0.0098(15)
C6' 0.0259(16) 0.045(2) 0.0448(19) 0.0040(16) 0.0041(14) 0.0139(15)
C7' 0.0287(17) 0.050(2) 0.0434(19) 0.0051(16) 0.0069(14) 0.0171(16)
C8' 0.0338(17) 0.046(2) 0.0366(18) 0.0064(15) 0.0151(14) 0.0172(15)
C9' 0.0428(19) 0.040(2) 0.0341(18) 0.0025(15) 0.0118(15) 0.0167(16)
C10' 0.0432(19) 0.041(2) 0.0264(16) 0.0017(14) 0.0084(14) 0.0139(16)
C11' 0.0395(18) 0.043(2) 0.0314(17) 0.0009(15) -0.0048(14) 0.0112(16)
C12' 0.0343(17) 0.042(2) 0.0411(18) 0.0035(15) 0.0032(15) 0.0151(15)
C13' 0.0347(17) 0.0332(19) 0.0424(18) 0.0036(15) 0.0135(15) 0.0120(15)
C14' 0.0345(17) 0.0348(19) 0.0385(18) 0.0052(15) 0.0137(14) 0.0109(14)
C15' 0.048(2) 0.053(2) 0.0433(19) 0.0186(17) 0.0182(16) 0.0238(17)
C16'_a 0.040(2) 0.036(2) 0.040(2) 0.0062(18) 0.0037(19) 0.0170(19)
C17'_a 0.041(2) 0.033(2) 0.045(2) 0.0072(18) 0.0069(18) 0.0191(19)
C18' 0.060(2) 0.056(2) 0.045(2) 0.0121(17) 0.0193(17) 0.0356(19)
C16"_b 0.043(10) 0.039(12) 0.036(11) 0.016(9) 0.005(8) 0.022(9)
C17"_b 0.042(10) 0.045(12) 0.046(8) 0.026(8) 0.023(9) 0.031(9)
C19' 0.060(2) 0.048(2) 0.067(2) 0.0209(19) 0.034(2) 0.0220(19)
C20' 0.0424(19) 0.039(2) 0.052(2) 0.0128(16) 0.0171(16) 0.0220(16)
C21' 0.046(2) 0.051(2) 0.062(2) 0.0107(19) 0.0151(18) 0.0069(18)
C22' 0.060(3) 0.079(3) 0.101(3) 0.031(3) 0.043(3) 0.010(2)
C23' 0.092(3) 0.093(4) 0.063(3) 0.034(2) 0.046(3) 0.051(3)
C24' 0.081(3) 0.079(3) 0.056(2) -0.001(2) 0.020(2) 0.030(2)
C25' 0.060(2) 0.055(3) 0.083(3) -0.005(2) 0.027(2) 0.013(2)
C26' 0.058(2) 0.047(2) 0.045(2) 0.0095(17) 0.0214(17) 0.0250(18)
C27' 0.0410(18) 0.0311(19) 0.0343(17) 0.0000(14) 0.0142(14) 0.0054(15)
C28' 0.046(2) 0.051(2) 0.044(2) 0.0048(17) 0.0125(16) 0.0164(17)
C29' 0.047(2) 0.061(3) 0.056(2) 0.0041(19) 0.0187(18) 0.0175(19)
C30' 0.052(2) 0.064(3) 0.046(2) -0.0014(19) 0.0261(18) 0.0040(19)
C31' 0.054(2) 0.057(3) 0.0381(19) 0.0057(17) 0.0131(17) 0.0070(19)
C32' 0.048(2) 0.048(2) 0.0379(19) 0.0066(16) 0.0120(16) 0.0147(17)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C19 1.4288(35) . ?
O1 C8 1.4412(33) . ?
O2 C1 1.4288(33) . ?
O2 C26 1.4357(34) . ?
C1 C2 1.4813(43) . ?
C1 C14 1.4873(42) . ?
C1 C15 1.5548(41) . ?
C2 C3 1.1853(40) . ?
C3 C4 1.4286(42) . ?
C4 C5 1.3408(40) . ?
C5 C6 1.4229(42) . ?
C6 C7 1.1924(40) . ?
C7 C8 1.4850(43) . ?
C8 C9 1.4850(42) . ?
C8 C18 1.5429(42) . ?
C9 C10 1.1870(39) . ?
C10 C11 1.4246(42) . ?
C11 C12 1.3343(41) . ?
C12 C13 1.4262(42) . ?
C13 C14 1.1898(38) . ?
C15 C16_a 1.5396(39) . ?
C15 C16#_b 1.5567(178) . ?
C16_a C17_a 1.5197(42) . ?
C17_a C18 1.5550(41) . ?
C18 C17#_b 1.5594(178) . ?
C16#_b C17#_b 1.5171(186) . ?
C19 C20 1.4917(41) . ?
C20 C25 1.3768(47) . ?
C20 C21 1.3818(45) . ?
C21 C22 1.3800(48) . ?
C22 C23 1.3553(58) . ?
C23 C24 1.3739(57) . ?
C24 C25 1.3872(45) . ?
C26 C27 1.4988(40) . ?
C27 C28 1.3818(42) . ?
C27 C32 1.3825(43) . ?
C28 C29 1.3814(43) . ?
C29 C30 1.3756(49) . ?
C30 C31 1.3791(47) . ?
C31 C32 1.3798(42) . ?
O1' C19' 1.4313(38) . ?
O1' C8' 1.4412(33) . ?
O2' C1' 1.4295(33) . ?
O2' C26' 1.4306(36) . ?
C1' C14' 1.4760(42) . ?
C1' C2' 1.4873(44) . ?
C1' C15' 1.5510(43) . ?
C2' C3' 1.1876(41) . ?
C3' C4' 1.4225(43) . ?
C4' C5' 1.3322(41) . ?
C5' C6' 1.4227(43) . ?
C6' C7' 1.1937(41) . ?
C7' C8' 1.4864(44) . ?
C8' C9' 1.4800(43) . ?
C8' C18' 1.5341(43) . ?
C9' C10' 1.1903(40) . ?
C10' C11' 1.4279(43) . ?
C11' C12' 1.3429(40) . ?
C12' C13' 1.4277(42) . ?
C13' C14' 1.1962(39) . ?
C15' C16'_a 1.5334(44) . ?
C15' C16"_b 1.6008(154) . ?
C16'_a C17'_a 1.5200(47) . ?
C17'_a C18' 1.5809(45) . ?
C18' C17"_b 1.5709(149) . ?
C16"_b C17"_b 1.5331(168) . ?
C19' C20' 1.5004(42) . ?
C20' C21' 1.3621(43) . ?
C20' C25' 1.3746(46) . ?
C21' C22' 1.3774(49) . ?
C22' C23' 1.3726(55) . ?
C23' C24' 1.3474(54) . ?
C24' C25' 1.3694(49) . ?
C26' C27' 1.5060(40) . ?
C27' C32' 1.3813(42) . ?
C27' C28' 1.3866(43) . ?
C28' C29' 1.3773(43) . ?
C29' C30' 1.3726(48) . ?
C30' C31' 1.3808(48) . ?
C31' C32' 1.3923(42) . ?

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
C19 O1 C8 113.4(2) . . ?
C1 O2 C26 113.6(2) . . ?
O2 C1 C2 112.2(2) . . ?
O2 C1 C14 110.8(2) . . ?
C2 C1 C14 107.5(3) . . ?
O2 C1 C15 104.5(2) . . ?
C2 C1 C15 108.6(2) . . ?
C14 C1 C15 113.3(3) . . ?
C3 C2 C1 168.6(3) . . ?
C2 C3 C4 173.9(3) . . ?
C5 C4 C3 121.1(3) . . ?
C4 C5 C6 121.8(3) . . ?
C7 C6 C5 176.3(3) . . ?
C6 C7 C8 175.3(3) . . ?
O1 C8 C7 110.9(2) . . ?
O1 C8 C9 110.5(2) . . ?
C7 C8 C9 108.1(3) . . ?
O1 C8 C18 104.7(2) . . ?
C7 C8 C18 112.6(3) . . ?
C9 C8 C18 110.1(3) . . ?
C10 C9 C8 172.9(3) . . ?
C9 C10 C11 171.5(3) . . ?
C12 C11 C10 121.0(3) . . ?
C11 C12 C13 121.9(3) . . ?
C14 C13 C12 174.5(3) . . ?
C13 C14 C1 177.9(3) . . ?
C16_a C15 C1 115.8(3) . . ?
C1 C15 C16#_b 107.0(18) . . ?
C17_a C16_a C15 113.0(3) . . ?
C16_a C17_a C18 114.5(3) . . ?
C8 C18 C17_a 116.0(3) . . ?
C8 C18 C17#_b 108.4(17) . . ?
C17#_b C16#_b C15 112.1(17) . . ?
C16#_b C17#_b C18 111.9(18) . . ?
O1 C19 C20 110.2(3) . . ?
C25 C20 C21 118.6(3) . . ?
C25 C20 C19 123.4(3) . . ?
C21 C20 C19 118.0(3) . . ?
C22 C21 C20 120.5(4) . . ?
C23 C22 C21 120.5(4) . . ?
C22 C23 C24 120.0(4) . . ?
C23 C24 C25 119.8(4) . . ?
C20 C25 C24 120.5(4) . . ?
O2 C26 C27 109.6(3) . . ?
C28 C27 C32 119.0(3) . . ?
C28 C27 C26 118.2(3) . . ?
C32 C27 C26 122.7(3) . . ?
C29 C28 C27 120.5(3) . . ?
C30 C29 C28 120.3(4) . . ?
C29 C30 C31 119.3(3) . . ?
C30 C31 C32 120.5(4) . . ?
C31 C32 C27 120.2(3) . . ?
C19' O1' C8' 113.3(2) . . ?
C1' O2' C26' 113.0(2) . . ?
O2' C1' C14' 110.7(2) . . ?
O2' C1' C2' 112.0(2) . . ?
C14' C1' C2' 108.2(3) . . ?
O2' C1' C15' 104.8(2) . . ?
C14' C1' C15' 112.3(3) . . ?
C2' C1' C15' 108.8(3) . . ?
C3' C2' C1' 169.6(3) . . ?
C2' C3' C4' 173.7(3) . . ?
C5' C4' C3' 120.9(3) . . ?
C4' C5' C6' 122.2(3) . . ?
C7' C6' C5' 175.7(3) . . ?
C6' C7' C8' 176.1(3) . . ?
O1' C8' C9' 110.5(2) . . ?
O1' C8' C7' 110.6(2) . . ?
C9' C8' C7' 107.2(3) . . ?
O1' C8' C18' 105.4(2) . . ?
C9' C8' C18' 110.2(3) . . ?
C7' C8' C18' 113.1(3) . . ?
C10' C9' C8' 171.3(3) . . ?
C9' C10' C11' 173.3(3) . . ?
C12' C11' C10' 121.1(3) . . ?
C11' C12' C13' 121.2(3) . . ?
C14' C13' C12' 174.3(3) . . ?
C13' C14' C1' 177.3(3) . . ?
C16'_a C15' C1' 115.0(3) . . ?
C1' C15' C16"_b 110.0(9) . . ?
C17'_a C16'_a C15' 112.4(3) . . ?
C16'_a C17'_a C18' 113.5(3) . . ?
C8' C18' C17"_b 105.6(9) . . ?
C8' C18' C17'_a 115.6(3) . . ?
C17"_b C16"_b C15' 115.0(14) . . ?
C16"_b C17"_b C18' 104.6(12) . . ?
O1' C19' C20' 109.7(3) . . ?
C21' C20' C25' 118.4(3) . . ?
C21' C20' C19' 120.3(3) . . ?
C25' C20' C19' 121.3(3) . . ?
C20' C21' C22' 120.7(4) . . ?
C23' C22' C21' 119.9(4) . . ?
C24' C23' C22' 119.6(4) . . ?
C23' C24' C25' 120.4(4) . . ?
C24' C25' C20' 120.9(4) . . ?
O2' C26' C27' 109.7(3) . . ?
C32' C27' C28' 119.5(3) . . ?
C32' C27' C26' 122.2(3) . . ?
C28' C27' C26' 118.3(3) . . ?
C29' C28' C27' 120.1(3) . . ?
C30' C29' C28' 120.3(4) . . ?
C29' C30' C31' 120.4(3) . . ?
C30' C31' C32' 119.3(3) . . ?
C27' C32' C31' 120.3(3) . . ?

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
C26 O2 C1 C2 58.5(3) . . . . ?
C26 O2 C1 C14 -61.6(3) . . . . ?
C26 O2 C1 C15 176.0(2) . . . . ?
O2 C1 C2 C3 162.0(15) . . . . ?
C14 C1 C2 C3 -76.0(17) . . . . ?
C15 C1 C2 C3 47.0(17) . . . . ?
C1 C2 C3 C4 20.1(44) . . . . ?
C2 C3 C4 C5 -2.6(33) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C7 -3.2(53) . . . . ?
C5 C6 C7 C8 11.4(85) . . . . ?
C19 O1 C8 C7 -61.1(3) . . . . ?
C19 O1 C8 C9 58.7(3) . . . . ?
C19 O1 C8 C18 177.2(2) . . . . ?
C6 C7 C8 O1 173.9(39) . . . . ?
C6 C7 C8 C9 52.7(41) . . . . ?
C6 C7 C8 C18 -69.1(41) . . . . ?
O1 C8 C9 C10 169.9(26) . . . . ?
C7 C8 C9 C10 -68.6(28) . . . . ?
C18 C8 C9 C10 54.7(28) . . . . ?
C8 C9 C10 C11 16.3(47) . . . . ?
C9 C10 C11 C12 -7.4(25) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C12 C13 C14 13.6(38) . . . . ?
C12 C13 C14 C1 43.7(115) . . . . ?
O2 C1 C14 C13 130.2(91) . . . . ?
C2 C1 C14 C13 7.3(92) . . . . ?
C15 C1 C14 C13 -112.6(91) . . . . ?
O2 C1 C15 C16_a -167.9(2) . . . . ?
C2 C1 C15 C16_a -47.9(3) . . . . ?
C14 C1 C15 C16_a 71.4(3) . . . . ?
O2 C1 C15 C16#_b 147.1(12) . . . . ?
C2 C1 C15 C16#_b -92.9(12) . . . . ?
C14 C1 C15 C16#_b 26.4(13) . . . . ?
C1 C15 C16_a C17_a -88.6(3) . . . . ?
C16#_b C15 C16_a C17_a -1.3(27) . . . . ?
C15 C16_a C17_a C18 162.8(3) . . . . ?
O1 C8 C18 C17_a -166.8(2) . . . . ?
C7 C8 C18 C17_a 72.6(3) . . . . ?
C9 C8 C18 C17_a -48.1(3) . . . . ?
O1 C8 C18 C17#_b 150.3(12) . . . . ?
C7 C8 C18 C17#_b 29.7(12) . . . . ?
C9 C8 C18 C17#_b -90.9(12) . . . . ?
C16_a C17_a C18 C8 -83.7(4) . . . . ?
C16_a C17_a C18 C17#_b 4.4(25) . . . . ?
C16_a C15 C16#_b C17#_b -5.6(20) . . . . ?
C1 C15 C16#_b C17#_b 104.3(32) . . . . ?
C15 C16#_b C17#_b C18 -170.2(27) . . . . ?
C8 C18 C17#_b C16#_b 97.5(32) . . . . ?
C17_a C18 C17#_b C16#_b -11.3(21) . . . . ?
C8 O1 C19 C20 -173.2(2) . . . . ?
O1 C19 C20 C25 14.0(4) . . . . ?
O1 C19 C20 C21 -167.6(3) . . . . ?
C25 C20 C21 C22 -0.8(5) . . . . ?
C19 C20 C21 C22 -179.3(3) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C21 C20 C25 C24 1.2(5) . . . . ?
C19 C20 C25 C24 179.7(3) . . . . ?
C23 C24 C25 C20 -0.9(5) . . . . ?
C1 O2 C26 C27 -175.8(2) . . . . ?
O2 C26 C27 C28 154.3(3) . . . . ?
O2 C26 C27 C32 -26.4(4) . . . . ?
C32 C27 C28 C29 0.0(4) . . . . ?
C26 C27 C28 C29 179.3(3) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 C32 0.9(5) . . . . ?
C30 C31 C32 C27 -0.9(5) . . . . ?
C28 C27 C32 C31 0.4(4) . . . . ?
C26 C27 C32 C31 -178.8(3) . . . . ?
C26' O2' C1' C14' 61.2(3) . . . . ?
C26' O2' C1' C2' -59.6(3) . . . . ?
C26' O2' C1' C15' -177.4(2) . . . . ?
O2' C1' C2' C3' -164.5(18) . . . . ?
C14' C1' C2' C3' 73.3(19) . . . . ?
C15' C1' C2' C3' -49.0(19) . . . . ?
C1' C2' C3' C4' -13.4(47) . . . . ?
C2' C3' C4' C5' -2.2(33) . . . . ?
C3' C4' C5' C6' 0.7(5) . . . . ?
C4' C5' C6' C7' 0.2(47) . . . . ?
C5' C6' C7' C8' -7.8(89) . . . . ?
C19' O1' C8' C9' -62.8(3) . . . . ?
C19' O1' C8' C7' 55.7(3) . . . . ?
C19' O1' C8' C18' 178.2(3) . . . . ?
C6' C7' C8' O1' -174.9(50) . . . . ?
C6' C7' C8' C9' -54.4(51) . . . . ?
C6' C7' C8' C18' 67.1(51) . . . . ?
O1' C8' C9' C10' -165.7(22) . . . . ?
C7' C8' C9' C10' 73.7(23) . . . . ?
C18' C8' C9' C10' -49.6(23) . . . . ?
C8' C9' C10' C11' -24.5(48) . . . . ?
C9' C10' C11' C12' 10.7(32) . . . . ?
C10' C11' C12' C13' 0.0(5) . . . . ?
C11' C12' C13' C14' -9.2(36) . . . . ?
C12' C13' C14' C1' -51.8(90) . . . . ?
O2' C1' C14' C13' -125.1(69) . . . . ?
C2' C1' C14' C13' -2.0(70) . . . . ?
C15' C1' C14' C13' 118.1(69) . . . . ?
O2' C1' C15' C16'_a 166.7(3) . . . . ?
C14' C1' C15' C16'_a -73.0(4) . . . . ?
C2' C1' C15' C16'_a 46.8(4) . . . . ?
O2' C1' C15' C16"_b -152.8(8) . . . . ?
C14' C1' C15' C16"_b -32.5(9) . . . . ?
C2' C1' C15' C16"_b 87.3(9) . . . . ?
C1' C15' C16'_a C17'_a 90.0(4) . . . . ?
C16"_b C15' C16'_a C17'_a -0.8(15) . . . . ?
C15' C16'_a C17'_a C18' -164.2(3) . . . . ?
O1' C8' C18' C17"_b -144.4(7) . . . . ?
C9' C8' C18' C17"_b 96.4(8) . . . . ?
C7' C8' C18' C17"_b -23.5(8) . . . . ?
O1' C8' C18' C17'_a 166.7(3) . . . . ?
C9' C8' C18' C17'_a 47.5(4) . . . . ?
C7' C8' C18' C17'_a -72.3(4) . . . . ?
C16'_a C17'_a C18' C8' 83.9(4) . . . . ?
C16'_a C17'_a C18' C17"_b -3.6(12) . . . . ?
C16'_a C15' C16"_b C17"_b 7.6(10) . . . . ?
C1' C15' C16"_b C17"_b -97.7(17) . . . . ?
C15' C16"_b C17"_b C18' 169.8(14) . . . . ?
C8' C18' C17"_b C16"_b -103.6(14) . . . . ?
C17'_a C18' C17"_b C16"_b 7.0(11) . . . . ?
C8' O1' C19' C20' 167.4(3) . . . . ?
O1' C19' C20' C21' 125.3(3) . . . . ?
O1' C19' C20' C25' -57.0(4) . . . . ?
C25' C20' C21' C22' -1.6(6) . . . . ?
C19' C20' C21' C22' 176.2(4) . . . . ?
C20' C21' C22' C23' 1.1(6) . . . . ?
C21' C22' C23' C24' 0.2(7) . . . . ?
C22' C23' C24' C25' -1.0(7) . . . . ?
C23' C24' C25' C20' 0.5(7) . . . . ?
C21' C20' C25' C24' 0.8(6) . . . . ?
C19' C20' C25' C24' -176.9(4) . . . . ?
C1' O2' C26' C27' 172.0(2) . . . . ?
O2' C26' C27' C32' -26.1(4) . . . . ?
O2' C26' C27' C28' 156.9(3) . . . . ?
C32' C27' C28' C29' -0.1(5) . . . . ?
C26' C27' C28' C29' 176.9(3) . . . . ?
C27' C28' C29' C30' -0.4(5) . . . . ?
C28' C29' C30' C31' 0.8(5) . . . . ?
C29' C30' C31' C32' -0.7(5) . . . . ?
C28' C27' C32' C31' 0.2(5) . . . . ?
C26' C27' C32' C31' -176.7(3) . . . . ?
C30' C31' C32' C27' 0.2(5) . . . . ?

_refine_diff_density_max    0.179
_refine_diff_density_min   -0.241
_refine_diff_density_rms    0.044


#=============================================================================
# end of cif file
#=============================================================================