#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:40:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179388 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/85/4328590.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_4328590
loop_
_publ_author_name
'Kecai Xiong'
'Feilong Jiang'
'Yanli Gai'
'Youfu Zhou'
'Daqiang Yuan'
'Kongzhao Su'
'Xinyi Wang'
'Maochun Hong'
_publ_section_title
;
 A Series of Octanuclear-Nickel(II) Complexes Supported by
 Thiacalix[4]arenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3283
_journal_page_last               3288
_journal_paper_doi               10.1021/ic202737h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C98 H50 N4 Ni8 O23 S8'
_chemical_formula_weight         2377.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.834(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.516(4)
_cell_length_b                   15.5261(12)
_cell_length_c                   18.427(3)
_cell_measurement_reflns_used    6976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4410
_cell_measurement_theta_min      2.2537
_cell_volume                     6063.9(15)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20473
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.7655
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6066
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0632
_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)+(0.1068P)²+21.6547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                5374
_reflns_number_total             6066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202737h_si_002_1.cif
_cod_data_source_block           complex_1
_cod_original_cell_volume        6064.0(14)
_cod_database_code               4328590
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_group
Ni1 Ni 0.06762(2) 0.38543(3) 0.06864(3) 0.03797(19) Uani 1 1 d U .
Ni2 Ni 0.07536(3) 0.39953(3) 0.26642(3) 0.03959(19) Uani 1 1 d . .
S1 S 0.15565(5) 0.32336(7) 0.07762(6) 0.0429(3) Uani 1 1 d . .
S2 S 0.16990(5) 0.32518(7) 0.38805(6) 0.0420(3) Uani 1 1 d . .
O1 O 0.11722(17) 0.5000 0.0970(2) 0.0376(8) Uani 1 2 d S .
O2 O 0.10985(13) 0.35528(19) 0.19506(17) 0.0405(6) Uani 1 1 d . .
O3 O 0.13722(18) 0.5000 0.3146(2) 0.0375(8) Uani 1 2 d S .
O4 O 0.04685(16) 0.4273(2) 0.3464(2) 0.0519(7) Uani 1 1 d . .
O5 O -0.01387(13) 0.4266(2) 0.06172(17) 0.0456(7) Uani 1 1 d . .
O6 O 0.02050(19) 0.5000 0.1829(2) 0.0435(9) Uani 1 2 d S .
O7 O 0.0000 0.2884(4) 0.0000 0.0508(13) Uani 0.75 2 d SPU 2
O8 O 0.0446(5) 0.2501(6) 0.0648(7) 0.038(2) Uani 0.25 1 d P 1
O9 O 0.0581(7) 0.1712(8) 0.0595(9) 0.123(5) Uani 0.38 1 d P 2
O10 O 0.2924(14) 0.5000 0.3204(18) 0.181(10) Uiso 0.50 2 d SP .
N1 N 0.0047(2) 0.3058(3) 0.2038(3) 0.0660(12) Uani 1 1 d . .
C1 C 0.1607(2) 0.5000 0.0786(3) 0.0367(11) Uani 1 2 d S .
H1 H -0.0029 0.3022 0.1461 0.10(2) Uiso 1 1 d R .
C2 C 0.1854(2) 0.4234(3) 0.0677(3) 0.0434(9) Uani 1 1 d . .
C3 C 0.2304(3) 0.4241(4) 0.0471(4) 0.0622(13) Uani 1 1 d . .
H3 H 0.2453 0.3718 0.0409 0.075 Uiso 1 1 calc R .
C4 C 0.2538(5) 0.5000 0.0353(7) 0.075(2) Uani 1 2 d S .
C5 C 0.3025(8) 0.5000 0.0111(12) 0.122(5) Uani 1 2 d S .
C6 C 0.259(3) 0.5000 -0.095(4) 0.206(19) Uiso 0.50 2 d SP 2
C7 C 0.2909(13) 0.4253(19) -0.0493(17) 0.148(8) Uiso 0.50 1 d P 1
C8 C 0.3459(13) 0.4207(18) 0.0491(17) 0.143(8) Uiso 0.50 1 d P 2
C9 C 0.16886(19) 0.3269(2) 0.2373(3) 0.0378(8) Uani 1 1 d . .
C10 C 0.1989(2) 0.3087(3) 0.1937(3) 0.0437(9) Uani 1 1 d . .
C11 C 0.2599(2) 0.2784(4) 0.2375(3) 0.0613(13) Uani 1 1 d . .
H11 H 0.2772 0.2659 0.2057 0.074 Uiso 1 1 calc R .
C12 C 0.2964(3) 0.2658(5) 0.3267(3) 0.0724(17) Uani 1 1 d . .
C13 C 0.2675(2) 0.2835(4) 0.3718(3) 0.0586(12) Uani 1 1 d . .
H13 H 0.2905 0.2759 0.4320 0.070 Uiso 1 1 calc R .
C14 C 0.2055(2) 0.3120(3) 0.3280(3) 0.0413(9) Uani 1 1 d . .
C15 C 0.3659(4) 0.2318(8) 0.3748(5) 0.122(4) Uani 1 1 d D .
C16 C 0.4016(6) 0.2725(10) 0.3435(9) 0.163(4) Uani 1 1 d U .
C17 C 0.3641(10) 0.1376(12) 0.3434(14) 0.243(8) Uani 1 1 d DU .
C18 C 0.3999(4) 0.2327(7) 0.4721(6) 0.113(3) Uani 1 1 d U .
C19 C 0.1805(3) 0.5000 0.3992(3) 0.0395(12) Uani 1 2 d S .
C20 C 0.2039(2) 0.4230(3) 0.4464(3) 0.0433(9) Uani 1 1 d . .
C21 C 0.2497(3) 0.4231(3) 0.5367(3) 0.0573(12) Uani 1 1 d . .
H21 H 0.2646 0.3710 0.5661 0.069 Uiso 1 1 calc R .
C22 C 0.2733(4) 0.5000 0.5832(4) 0.064(2) Uani 1 2 d S .
C23 C 0.3264(5) 0.5000 0.6828(5) 0.094(4) Uani 1 2 d S .
C24 C 0.3913(12) 0.5000 0.6886(15) 0.186(8) Uani 1 2 d SU .
C25 C 0.3256(5) 0.4202(7) 0.7277(6) 0.120(3) Uani 1 1 d U .
C26 C -0.0032(2) 0.5000 0.1014(3) 0.0416(13) Uani 1 2 d S .
C27 C 0.0390(3) 0.5000 0.3691(4) 0.0503(15) Uani 1 2 d S .
C28 C 0.0187(7) 0.5000 0.4319(9) 0.110(4) Uani 1 2 d S .
H28A H -0.0195 0.4672 0.4075 0.164 Uiso 0.50 1 calc PR .
H28B H 0.0114 0.5581 0.4419 0.164 Uiso 0.50 1 calc PR .
H28C H 0.0512 0.4746 0.4862 0.164 Uiso 0.50 1 calc PR .
C29 C -0.0576(3) 0.3317(6) 0.1819(5) 0.094(2) Uani 1 1 d . .
H29A H -0.0877 0.2872 0.1480 0.141 Uiso 1 1 calc R .
H29B H -0.0702 0.3841 0.1486 0.141 Uiso 1 1 calc R .
H29C H -0.0560 0.3409 0.2346 0.141 Uiso 1 1 calc R .
C30 C 0.0216(5) 0.2238(6) 0.2431(8) 0.160(5) Uani 1 1 d . .
H30A H 0.0325 0.2279 0.3019 0.239 Uiso 1 1 calc R .
H30B H 0.0572 0.2025 0.2437 0.239 Uiso 1 1 calc R .
H30C H -0.0133 0.1850 0.2104 0.239 Uiso 1 1 calc R .
C31 C 0.0000 0.2136(5) 0.0000 0.073(2) Uani 1 2 d SU .
C32 C 0.0000 0.1142(17) 0.0000 0.063(8) Uani 0.25 2 d SP 1
C6' C 0.371(3) 0.5000 0.095(4) 0.205(19) Uiso 0.50 2 d SP 1
C9' C 0.0581(7) 0.1712(8) 0.0595(9) 0.123(5) Uani 0.13 1 d P 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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 Ni1 O1 92.86(13) . .
O2 Ni1 O5 171.67(12) . 2
O1 Ni1 O5 86.86(13) . 2
O2 Ni1 O7 105.20(12) . .
O1 Ni1 O7 161.39(14) . .
O5 Ni1 O7 74.62(13) 2 .
O2 Ni1 O5 90.86(11) . .
O1 Ni1 O5 101.43(13) . .
O5 Ni1 O5 81.05(13) 2 .
O7 Ni1 O5 74.31(13) . .
O2 Ni1 O8 76.9(3) . .
O1 Ni1 O8 162.5(3) . .
O5 Ni1 O8 105.4(3) 2 .
O7 Ni1 O8 33.9(3) . .
O5 Ni1 O8 93.0(3) . .
O2 Ni1 S1 87.04(9) . .
O1 Ni1 S1 84.79(10) . .
O5 Ni1 S1 101.21(9) 2 .
O7 Ni1 S1 100.35(10) . .
O5 Ni1 S1 173.54(10) . .
O8 Ni1 S1 80.6(3) . .
O2 Ni1 Ni1 128.05(9) . 2
O1 Ni1 Ni1 118.52(9) . 2
O5 Ni1 Ni1 46.04(8) 2 2
O7 Ni1 Ni1 45.80(12) . 2
O5 Ni1 Ni1 45.63(7) . 2
O8 Ni1 Ni1 78.7(3) . 2
S1 Ni1 Ni1 132.60(4) . 2
O4 Ni2 O3 91.43(14) . .
O4 Ni2 O2 171.81(13) . .
O3 Ni2 O2 91.76(13) . .
O4 Ni2 O6 90.71(15) . .
O3 Ni2 O6 77.76(12) . .
O2 Ni2 O6 97.34(13) . .
O4 Ni2 N1 90.08(16) . .
O3 Ni2 N1 173.05(17) . .
O2 Ni2 N1 87.65(16) . .
O6 Ni2 N1 95.44(17) . .
O4 Ni2 S2 90.24(10) . .
O3 Ni2 S2 80.50(9) . .
O2 Ni2 S2 82.86(8) . .
O6 Ni2 S2 158.26(9) . .
N1 Ni2 S2 106.28(15) . .
C2 S1 C10 102.6(2) . .
C2 S1 Ni1 94.57(15) . .
C10 S1 Ni1 93.71(14) . .
C20 S2 C14 103.0(2) . .
C20 S2 Ni2 92.89(14) . .
C14 S2 Ni2 93.84(13) . .
C1 O1 Ni1 114.51(14) . .
C1 O1 Ni1 114.51(14) . 6_565
Ni1 O1 Ni1 118.08(18) . 6_565
C9 O2 Ni1 117.3(2) . .
C9 O2 Ni2 118.9(2) . .
Ni1 O2 Ni2 121.25(14) . .
C19 O3 Ni2 116.85(19) . 6_565
C19 O3 Ni2 116.85(19) . .
Ni2 O3 Ni2 99.90(17) 6_565 .
C27 O4 Ni2 128.5(3) . .
C26 O5 Ni1 135.4(3) . 2
C26 O5 Ni1 109.9(3) . .
Ni1 O5 Ni1 88.33(11) 2 .
C26 O6 Ni2 123.65(18) . .
C26 O6 Ni2 123.65(18) . 6_565
Ni2 O6 Ni2 96.64(16) . 6_565
C31 O7 Ni1 135.80(12) . 2
C31 O7 Ni1 135.80(12) . .
Ni1 O7 Ni1 88.4(2) 2 .
C31 O8 Ni1 124.2(7) . .
C30 N1 C29 111.4(7) . .
C30 N1 Ni2 115.0(5) . .
C29 N1 Ni2 115.6(4) . .
C30 N1 H1 109.2 . .
C29 N1 H1 101.0 . .
Ni2 N1 H1 103.3 . .
O1 C1 C2 122.6(3) . 6_565
O1 C1 C2 122.6(3) . .
C2 C1 C2 114.8(5) 6_565 .
C3 C2 C1 122.2(4) . .
C3 C2 S1 119.8(4) . .
C1 C2 S1 118.0(3) . .
C4 C3 C2 122.6(5) . .
C4 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
C3 C4 C3 115.7(7) . 6_565
C3 C4 C5 122.2(3) . .
C3 C4 C5 122.2(3) 6_565 .
C7 C5 C7 100(2) . 6_565
C7 C5 C8 138.0(16) . 6_565
C7 C5 C8 61.3(13) 6_565 6_565
C7 C5 C8 61.3(13) . .
C7 C5 C8 138.0(16) 6_565 .
C8 C5 C8 106(2) 6_565 .
C7 C5 C4 110.7(13) . .
C7 C5 C4 110.7(13) 6_565 .
C8 C5 C4 111.1(12) 6_565 .
C8 C5 C4 111.1(12) . .
C7 C5 C6' 112.4(17) . .
C7 C5 C6' 112.4(17) 6_565 .
C8 C5 C6' 54.9(12) 6_565 .
C8 C5 C6' 54.9(12) . .
C4 C5 C6' 111(2) . .
C7 C5 C6 52.8(12) . .
C7 C5 C6 52.8(12) 6_565 .
C8 C5 C6 112.8(15) 6_565 .
C8 C5 C6 112.8(15) . .
C4 C5 C6 103(2) . .
C6' C5 C6 146(3) . .
O2 C9 C14 122.5(4) . .
O2 C9 C10 122.0(3) . .
C14 C9 C10 115.5(4) . .
C11 C10 C9 121.9(4) . .
C11 C10 S1 119.1(3) . .
C9 C10 S1 119.0(3) . .
C10 C11 C12 122.6(5) . .
C10 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C11 C12 C13 116.6(5) . .
C11 C12 C15 121.3(5) . .
C13 C12 C15 122.0(5) . .
C14 C13 C12 121.3(4) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C13 C14 C9 122.0(4) . .
C13 C14 S2 118.9(3) . .
C9 C14 S2 119.1(3) . .
C16 C15 C18 113.3(10) . .
C16 C15 C17 98.9(12) . .
C18 C15 C17 109.3(11) . .
C16 C15 C12 112.8(8) . .
C18 C15 C12 113.1(6) . .
C17 C15 C12 108.3(11) . .
O3 C19 C20 121.4(3) . 6_565
O3 C19 C20 121.4(3) . .
C20 C19 C20 117.1(5) 6_565 .
C19 C20 C21 121.4(4) . .
C19 C20 S2 117.2(3) . .
C21 C20 S2 121.4(3) . .
C22 C21 C20 121.3(4) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C21 C22 C21 117.6(6) 6_565 .
C21 C22 C23 121.2(3) 6_565 .
C21 C22 C23 121.2(3) . .
C25 C23 C25 111.8(11) 6_565 .
C25 C23 C22 112.3(6) 6_565 .
C25 C23 C22 112.3(6) . .
C25 C23 C24 107.3(8) 6_565 .
C25 C23 C24 107.3(8) . .
C22 C23 C24 105.5(12) . .
O6 C26 O5 118.6(2) . .
O6 C26 O5 118.6(2) . 6_565
O5 C26 O5 122.7(5) . 6_565
O4 C27 O4 127.6(6) . 6_565
O4 C27 C28 116.2(3) . .
O4 C27 C28 116.2(3) 6_565 .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N1 C29 H29A 109.5 . .
N1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N1 C30 H30A 109.5 . .
N1 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N1 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O7 C31 O8 62.7(6) . .
O7 C31 O8 62.7(6) . 2
O8 C31 O8 125.5(11) . 2
O7 C31 C9' 117.6(7) . 2
O8 C31 C9' 163.8(9) . 2
O8 C31 C9' 57.6(7) 2 2
O7 C31 O9 117.6(7) . 2
O8 C31 O9 163.8(9) . 2
O8 C31 O9 57.6(7) 2 2
C9' C31 O9 0.0(18) 2 2
O7 C31 O9 117.6(7) . .
O8 C31 O9 57.6(7) . .
O8 C31 O9 163.8(9) 2 .
C9' C31 O9 124.8(14) 2 .
O9 C31 O9 124.8(14) 2 .
O7 C31 C32 180.000(2) . .
O8 C31 C32 117.3(6) . .
O8 C31 C32 117.3(6) 2 .
C9' C31 C32 62.4(7) 2 .
O9 C31 C32 62.4(7) 2 .
O9 C31 C32 62.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.003(3) .
Ni1 O1 2.074(2) .
Ni1 O5 2.095(3) 2
Ni1 O7 2.101(5) .
Ni1 O5 2.110(3) .
Ni1 O8 2.172(10) .
Ni1 S1 2.3639(12) .
Ni1 Ni1 2.9301(11) 2
Ni2 O4 2.021(3) .
Ni2 O3 2.038(3) .
Ni2 O2 2.065(3) .
Ni2 O6 2.089(3) .
Ni2 N1 2.093(4) .
Ni2 S2 2.4809(12) .
S1 C2 1.782(5) .
S1 C10 1.793(4) .
S2 C20 1.782(4) .
S2 C14 1.791(4) .
O1 C1 1.327(7) .
O1 Ni1 2.074(2) 6_565
O2 C9 1.327(5) .
O3 C19 1.316(6) .
O3 Ni2 2.038(3) 6_565
O4 C27 1.258(4) .
O5 C26 1.299(4) .
O5 Ni1 2.095(3) 2
O6 C26 1.269(7) .
O6 Ni2 2.089(3) 6_565
O7 C31 1.161(10) .
O7 Ni1 2.101(5) 2
O8 C31 1.236(11) .
O9 C31 1.423(12) .
N1 C30 1.409(10) .
N1 C29 1.464(9) .
N1 H1 0.9699 .
C1 C2 1.412(5) 6_565
C1 C2 1.412(5) .
C2 C3 1.395(7) .
C3 C4 1.391(7) .
C3 H3 0.9300 .
C4 C3 1.391(7) 6_565
C4 C5 1.539(13) .
C5 C7 1.52(3) .
C5 C7 1.52(3) 6_565
C5 C8 1.54(3) 6_565
C5 C8 1.54(3) .
C5 C6' 1.56(5) .
C5 C6 1.63(5) .
C9 C14 1.407(5) .
C9 C10 1.414(6) .
C10 C11 1.378(6) .
C11 C12 1.380(7) .
C11 H11 0.9300 .
C12 C13 1.409(7) .
C12 C15 1.569(9) .
C13 C14 1.390(6) .
C13 H13 0.9300 .
C15 C16 1.466(15) .
C15 C18 1.496(11) .
C15 C17 1.562(16) .
C19 C20 1.401(5) 6_565
C19 C20 1.401(5) .
C20 C21 1.404(6) .
C21 C22 1.395(6) .
C21 H21 0.9300 .
C22 C21 1.395(6) 6_565
C22 C23 1.561(10) .
C23 C25 1.497(11) 6_565
C23 C25 1.497(11) .
C23 C24 1.60(3) .
C26 O5 1.299(4) 6_565
C27 O4 1.258(4) 6_565
C27 C28 1.508(10) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 O8 1.236(11) 2
C31 C9' 1.423(12) 2
C31 O9 1.423(12) 2
C31 C32 1.54(3) .
