#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013820.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013820
loop_
_publ_author_name
'Masci, Bernardo'
'Levi Mortera, Stefano'
'Seralessandri, Luca'
'Thu\'ery, Pierre'
_publ_section_title
;
 5,5'-Di-<i>tert</i>-butyl-2,2'-dihydroxy-3,3'-methylenedibenzaldehyde
 and
 6,6'-di-<i>tert</i>-butyl-8,8'-methylenebis(spiro[4<i>H</i>-1,3-benzodioxin-2,1'-cyclohexane])
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o107
_journal_page_last               o109
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C35 H48 O4'
_chemical_formula_moiety         'C35 H48 O4'
_chemical_formula_sum            'C35 H48 O4'
_chemical_formula_weight         532.73
_chemical_name_systematic
;
6,6'-di-tert-butyl-8,8'-methylenebis(spiro[4H-1,3-benzodioxine-2,1'-
cyclohexane])
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.496(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7635(10)
_cell_length_b                   10.0278(9)
_cell_length_c                   23.2629(13)
_cell_measurement_reflns_used    22732
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.04
_cell_volume                     2976.4(4)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1998)'
_computing_data_reduction        'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans'
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22732
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.6047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                3467
_reflns_number_total             5621
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    na1630.cif
_[local]_cod_data_source_block   II
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_database_code               2013820
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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
O1 0.16627(14) 0.55834(16) -0.11191(7) 0.0334(4) Uani d . 1 O
O2 0.27551(13) 0.73692(15) -0.08596(6) 0.0254(4) Uani d . 1 O
O3 0.41987(13) 0.92047(15) 0.10763(6) 0.0271(4) Uani d . 1 O
O4 0.54067(13) 0.87491(16) 0.18227(6) 0.0291(4) Uani d . 1 O
C1 0.11568(19) 0.7044(2) -0.03450(9) 0.0249(5) Uani d . 1 C
C2 0.21211(18) 0.7668(2) -0.04065(9) 0.0225(5) Uani d . 1 C
C3 0.24865(18) 0.8606(2) -0.00088(9) 0.0230(5) Uani d . 1 C
C4 0.18655(19) 0.8897(2) 0.04579(9) 0.0240(5) Uani d . 1 C
H4 0.2110 0.9511 0.0729 0.029 Uiso calc R 1 H
C5 0.08878(19) 0.8302(2) 0.05351(9) 0.0245(5) Uani d . 1 C
C6 0.05557(19) 0.7372(2) 0.01237(9) 0.0266(5) Uani d . 1 C
H6 -0.0090 0.6957 0.0165 0.032 Uiso calc R 1 H
C7 0.0207(2) 0.8616(2) 0.10515(9) 0.0286(6) Uani d . 1 C
C8 0.0209(3) 0.7409(3) 0.14524(12) 0.0624(10) Uani d . 1 C
H8A -0.0100 0.6660 0.1255 0.094 Uiso calc R 1 H
H8B -0.0190 0.7611 0.1786 0.094 Uiso calc R 1 H
H8C 0.0917 0.7198 0.1569 0.094 Uiso calc R 1 H
C9 -0.0911(2) 0.8942(4) 0.08515(13) 0.0609(10) Uani d . 1 C
H9A -0.0904 0.9694 0.0596 0.091 Uiso calc R 1 H
H9B -0.1324 0.9151 0.1179 0.091 Uiso calc R 1 H
H9C -0.1210 0.8187 0.0654 0.091 Uiso calc R 1 H
C10 0.0622(2) 0.9799(3) 0.13991(12) 0.0456(7) Uani d . 1 C
H10A 0.1315 0.9603 0.1545 0.068 Uiso calc R 1 H
H10B 0.0169 0.9966 0.1714 0.068 Uiso calc R 1 H
H10C 0.0643 1.0573 0.1157 0.068 Uiso calc R 1 H
C11 0.0809(2) 0.6003(2) -0.07752(10) 0.0325(6) Uani d . 1 C
H11A 0.0529 0.5240 -0.0574 0.039 Uiso calc R 1 H
H11B 0.0255 0.6365 -0.1022 0.039 Uiso calc R 1 H
C12 0.22567(19) 0.6667(2) -0.13319(9) 0.0283(6) Uani d . 1 C
C13 0.3135(2) 0.6069(2) -0.16699(10) 0.0331(6) Uani d . 1 C
H13A 0.2840 0.5486 -0.1965 0.040 Uiso calc R 1 H
H13B 0.3576 0.5533 -0.1415 0.040 Uiso calc R 1 H
C14 0.3805(2) 0.7139(3) -0.19525(10) 0.0341(6) Uani d . 1 C
H14A 0.4179 0.7643 -0.1656 0.041 Uiso calc R 1 H
H14B 0.4320 0.6712 -0.2191 0.041 Uiso calc R 1 H
C15 0.3136(2) 0.8092(3) -0.23222(10) 0.0392(7) Uani d . 1 C
H15A 0.3574 0.8797 -0.2470 0.047 Uiso calc R 1 H
H15B 0.2828 0.7611 -0.2647 0.047 Uiso calc R 1 H
C16 0.2271(2) 0.8698(3) -0.19672(11) 0.0389(7) Uani d . 1 C
H16A 0.1831 0.9259 -0.2213 0.047 Uiso calc R 1 H
H16B 0.2583 0.9255 -0.1668 0.047 Uiso calc R 1 H
C17 0.1594(2) 0.7634(3) -0.16919(10) 0.0324(6) Uani d . 1 C
H17A 0.1085 0.8060 -0.1450 0.039 Uiso calc R 1 H
H17B 0.1214 0.7144 -0.1990 0.039 Uiso calc R 1 H
C18 0.35272(18) 0.9293(2) -0.00902(9) 0.0250(5) Uani d . 1 C
H18A 0.3596 0.9494 -0.0495 0.030 Uiso calc R 1 H
H18B 0.3523 1.0134 0.0116 0.030 Uiso calc R 1 H
C19 0.44745(19) 0.8499(2) 0.01115(9) 0.0236(5) Uani d . 1 C
C20 0.47819(18) 0.8472(2) 0.06929(9) 0.0242(5) Uani d . 1 C
C21 0.56665(18) 0.7762(2) 0.08793(9) 0.0242(5) Uani d . 1 C
C22 0.62343(19) 0.7048(2) 0.04841(9) 0.0252(5) Uani d . 1 C
H22 0.6814 0.6560 0.0613 0.030 Uiso calc R 1 H
C23 0.59633(19) 0.7038(2) -0.01019(9) 0.0243(5) Uani d . 1 C
C24 0.50765(18) 0.7783(2) -0.02726(9) 0.0236(5) Uani d . 1 C
H24 0.4882 0.7798 -0.0661 0.028 Uiso calc R 1 H
C25 0.66167(18) 0.6231(2) -0.05205(9) 0.0247(5) Uani d . 1 C
C26 0.7762(2) 0.6694(3) -0.04815(12) 0.0468(7) Uani d . 1 C
H26A 0.7799 0.7623 -0.0578 0.070 Uiso calc R 1 H
H26B 0.8169 0.6188 -0.0745 0.070 Uiso calc R 1 H
H26C 0.8033 0.6561 -0.0097 0.070 Uiso calc R 1 H
C27 0.6223(2) 0.6374(3) -0.11444(9) 0.0339(6) Uani d . 1 C
H27A 0.5511 0.6070 -0.1178 0.051 Uiso calc R 1 H
H27B 0.6653 0.5849 -0.1390 0.051 Uiso calc R 1 H
H27C 0.6257 0.7294 -0.1257 0.051 Uiso calc R 1 H
C28 0.6570(2) 0.4756(2) -0.03569(10) 0.0372(7) Uani d . 1 C
H28A 0.6819 0.4645 0.0033 0.056 Uiso calc R 1 H
H28B 0.7003 0.4250 -0.0608 0.056 Uiso calc R 1 H
H28C 0.5860 0.4447 -0.0393 0.056 Uiso calc R 1 H
C29 0.5994(2) 0.7797(2) 0.15068(9) 0.0297(6) Uani d . 1 C
H29A 0.5898 0.6919 0.1672 0.036 Uiso calc R 1 H
H29B 0.6733 0.8016 0.1541 0.036 Uiso calc R 1 H
C30 0.43254(19) 0.8772(2) 0.16626(9) 0.0266(5) Uani d . 1 C
C31 0.3838(2) 0.9826(2) 0.20331(10) 0.0316(6) Uani d . 1 C
H31A 0.3128 1.0000 0.1893 0.038 Uiso calc R 1 H
H31B 0.4234 1.0647 0.2003 0.038 Uiso calc R 1 H
C32 0.3814(2) 0.9400(3) 0.26660(10) 0.0374(6) Uani d . 1 C
H32A 0.4525 0.9364 0.2823 0.045 Uiso calc R 1 H
H32B 0.3432 1.0060 0.2882 0.045 Uiso calc R 1 H
C33 0.3296(2) 0.8040(3) 0.27383(10) 0.0412(7) Uani d . 1 C
H33A 0.2558 0.8105 0.2633 0.049 Uiso calc R 1 H
H33B 0.3353 0.7772 0.3139 0.049 Uiso calc R 1 H
C34 0.3811(2) 0.6987(3) 0.23651(10) 0.0362(6) Uani d . 1 C
H34A 0.3440 0.6148 0.2400 0.043 Uiso calc R 1 H
H34B 0.4530 0.6851 0.2498 0.043 Uiso calc R 1 H
C35 0.3794(2) 0.7425(2) 0.17354(10) 0.0310(6) Uani d . 1 C
H35A 0.4150 0.6762 0.1508 0.037 Uiso calc R 1 H
H35B 0.3074 0.7482 0.1594 0.037 Uiso calc R 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0343(11) 0.0309(9) 0.0354(9) -0.0073(8) 0.0086(8) -0.0078(7)
O2 0.0250(9) 0.0301(9) 0.0212(7) -0.0013(7) 0.0008(7) -0.0037(7)
O3 0.0287(10) 0.0291(9) 0.0237(8) 0.0031(7) 0.0010(7) -0.0002(7)
O4 0.0263(10) 0.0336(9) 0.0271(8) 0.0022(8) -0.0033(7) -0.0042(7)
C1 0.0280(14) 0.0231(12) 0.0237(11) -0.0008(10) 0.0011(10) 0.0001(9)
C2 0.0229(13) 0.0224(12) 0.0224(11) 0.0023(10) 0.0032(9) 0.0009(9)
C3 0.0248(14) 0.0201(11) 0.0240(11) 0.0022(10) -0.0036(10) 0.0016(9)
C4 0.0276(14) 0.0207(11) 0.0234(11) 0.0023(10) -0.0047(10) -0.0018(9)
C5 0.0241(14) 0.0243(12) 0.0250(11) 0.0006(11) -0.0006(10) 0.0005(10)
C6 0.0235(14) 0.0284(13) 0.0280(12) -0.0030(11) 0.0012(10) 0.0010(10)
C7 0.0285(15) 0.0320(13) 0.0252(12) -0.0001(11) 0.0023(10) -0.0020(10)
C8 0.100(3) 0.0462(18) 0.0427(17) 0.0051(19) 0.0346(18) 0.0069(14)
C9 0.0315(18) 0.099(3) 0.0517(17) 0.0113(18) -0.0005(14) -0.0370(18)
C10 0.0392(18) 0.0531(18) 0.0452(16) -0.0064(15) 0.0109(13) -0.0180(14)
C11 0.0299(15) 0.0358(14) 0.0321(12) -0.0064(12) 0.0068(11) -0.0082(11)
C12 0.0290(15) 0.0302(13) 0.0258(12) -0.0052(11) -0.0005(10) -0.0061(10)
C13 0.0333(16) 0.0354(14) 0.0308(13) 0.0033(12) 0.0032(11) -0.0085(11)
C14 0.0292(15) 0.0482(16) 0.0250(12) 0.0061(12) 0.0024(10) -0.0019(11)
C15 0.0322(16) 0.0588(18) 0.0266(12) 0.0039(14) 0.0016(11) 0.0069(12)
C16 0.0360(17) 0.0488(16) 0.0319(13) 0.0127(13) 0.0026(12) 0.0104(12)
C17 0.0261(14) 0.0461(15) 0.0250(12) 0.0016(12) 0.0000(10) -0.0002(11)
C18 0.0241(14) 0.0243(12) 0.0265(12) -0.0011(10) -0.0006(10) 0.0003(10)
C19 0.0224(13) 0.0217(12) 0.0266(11) -0.0043(10) 0.0001(10) 0.0013(10)
C20 0.0242(14) 0.0210(12) 0.0274(12) -0.0016(10) 0.0019(10) -0.0005(9)
C21 0.0237(14) 0.0243(12) 0.0246(11) -0.0030(10) -0.0009(10) 0.0017(10)
C22 0.0235(14) 0.0233(12) 0.0288(12) 0.0015(10) 0.0011(10) 0.0013(10)
C23 0.0234(13) 0.0216(12) 0.0280(12) -0.0047(10) 0.0006(10) 0.0009(9)
C24 0.0225(13) 0.0247(12) 0.0235(11) -0.0020(10) -0.0002(10) -0.0003(10)
C25 0.0201(13) 0.0273(12) 0.0270(12) -0.0009(10) 0.0027(10) -0.0004(10)
C26 0.0294(16) 0.0586(19) 0.0530(17) -0.0065(14) 0.0092(13) -0.0207(15)
C27 0.0392(17) 0.0357(14) 0.0271(12) 0.0062(12) 0.0053(11) 0.0013(11)
C28 0.0498(19) 0.0313(14) 0.0305(13) 0.0052(13) 0.0007(12) 0.0008(11)
C29 0.0302(15) 0.0336(14) 0.0253(12) 0.0036(11) -0.0005(10) -0.0007(10)
C30 0.0254(14) 0.0316(13) 0.0226(11) 0.0004(11) -0.0019(10) 0.0012(10)
C31 0.0324(16) 0.0323(13) 0.0301(13) 0.0042(12) -0.0015(11) -0.0056(11)
C32 0.0371(17) 0.0468(16) 0.0285(13) 0.0059(13) 0.0021(11) -0.0076(12)
C33 0.0428(18) 0.0532(17) 0.0277(13) -0.0014(14) 0.0055(12) 0.0004(12)
C34 0.0438(17) 0.0376(15) 0.0272(12) -0.0048(13) 0.0004(11) 0.0024(11)
C35 0.0337(16) 0.0316(13) 0.0278(12) -0.0014(11) 0.0002(11) -0.0007(10)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C12 O1 C11 112.97(18)
C2 O2 C12 115.70(18)
C20 O3 C30 113.68(17)
C30 O4 C29 113.28(17)
C6 C1 C2 118.8(2)
C6 C1 C11 121.8(2)
C2 C1 C11 119.3(2)
O2 C2 C3 117.5(2)
O2 C2 C1 121.28(19)
C3 C2 C1 121.2(2)
C2 C3 C4 118.2(2)
C2 C3 C18 120.3(2)
C4 C3 C18 121.4(2)
C3 C4 C5 122.6(2)
C3 C4 H4 118.7
C5 C4 H4 118.7
C6 C5 C4 117.0(2)
C6 C5 C7 120.4(2)
C4 C5 C7 122.6(2)
C1 C6 C5 122.2(2)
C1 C6 H6 118.9
C5 C6 H6 118.9
C10 C7 C9 107.8(2)
C10 C7 C8 107.3(2)
C9 C7 C8 110.1(3)
C10 C7 C5 112.3(2)
C9 C7 C5 110.5(2)
C8 C7 C5 108.9(2)
C7 C8 H8A 109.5
C7 C8 H8B 109.5
H8A C8 H8B 109.5
C7 C8 H8C 109.5
H8A C8 H8C 109.5
H8B C8 H8C 109.5
C7 C9 H9A 109.5
C7 C9 H9B 109.5
H9A C9 H9B 109.5
C7 C9 H9C 109.5
H9A C9 H9C 109.5
H9B C9 H9C 109.5
C7 C10 H10A 109.5
C7 C10 H10B 109.5
H10A C10 H10B 109.5
C7 C10 H10C 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
O1 C11 C1 111.1(2)
O1 C11 H11A 109.4
C1 C11 H11A 109.4
O1 C11 H11B 109.4
C1 C11 H11B 109.4
H11A C11 H11B 108.0
O1 C12 O2 109.71(17)
O1 C12 C13 106.70(19)
O2 C12 C13 105.82(19)
O1 C12 C17 112.6(2)
O2 C12 C17 109.66(19)
C13 C12 C17 112.06(19)
C12 C13 C14 112.1(2)
C12 C13 H13A 109.2
C14 C13 H13A 109.2
C12 C13 H13B 109.2
C14 C13 H13B 109.2
H13A C13 H13B 107.9
C15 C14 C13 111.6(2)
C15 C14 H14A 109.3
C13 C14 H14A 109.3
C15 C14 H14B 109.3
C13 C14 H14B 109.3
H14A C14 H14B 108.0
C16 C15 C14 110.3(2)
C16 C15 H15A 109.6
C14 C15 H15A 109.6
C16 C15 H15B 109.6
C14 C15 H15B 109.6
H15A C15 H15B 108.1
C15 C16 C17 112.1(2)
C15 C16 H16A 109.2
C17 C16 H16A 109.2
C15 C16 H16B 109.2
C17 C16 H16B 109.2
H16A C16 H16B 107.9
C12 C17 C16 111.4(2)
C12 C17 H17A 109.4
C16 C17 H17A 109.4
C12 C17 H17B 109.4
C16 C17 H17B 109.4
H17A C17 H17B 108.0
C19 C18 C3 114.76(18)
C19 C18 H18A 108.6
C3 C18 H18A 108.6
C19 C18 H18B 108.6
C3 C18 H18B 108.6
H18A C18 H18B 107.6
C24 C19 C20 117.7(2)
C24 C19 C18 121.50(19)
C20 C19 C18 120.8(2)
O3 C20 C21 120.96(19)
O3 C20 C19 118.0(2)
C21 C20 C19 121.0(2)
C22 C21 C20 119.4(2)
C22 C21 C29 121.2(2)
C20 C21 C29 119.4(2)
C21 C22 C23 122.1(2)
C21 C22 H22 119.0
C23 C22 H22 119.0
C22 C23 C24 116.7(2)
C22 C23 C25 120.0(2)
C24 C23 C25 123.36(19)
C19 C24 C23 123.1(2)
C19 C24 H24 118.4
C23 C24 H24 118.4
C28 C25 C27 108.25(19)
C28 C25 C23 109.16(19)
C27 C25 C23 112.50(19)
C28 C25 C26 108.7(2)
C27 C25 C26 108.5(2)
C23 C25 C26 109.65(19)
C25 C26 H26A 109.5
C25 C26 H26B 109.5
H26A C26 H26B 109.5
C25 C26 H26C 109.5
H26A C26 H26C 109.5
H26B C26 H26C 109.5
C25 C27 H27A 109.5
C25 C27 H27B 109.5
H27A C27 H27B 109.5
C25 C27 H27C 109.5
H27A C27 H27C 109.5
H27B C27 H27C 109.5
C25 C28 H28A 109.5
C25 C28 H28B 109.5
H28A C28 H28B 109.5
C25 C28 H28C 109.5
H28A C28 H28C 109.5
H28B C28 H28C 109.5
O4 C29 C21 112.14(19)
O4 C29 H29A 109.2
C21 C29 H29A 109.2
O4 C29 H29B 109.2
C21 C29 H29B 109.2
H29A C29 H29B 107.9
O4 C30 O3 109.78(19)
O4 C30 C31 105.91(18)
O3 C30 C31 107.03(18)
O4 C30 C35 112.90(19)
O3 C30 C35 109.52(18)
C31 C30 C35 111.5(2)
C30 C31 C32 111.8(2)
C30 C31 H31A 109.3
C32 C31 H31A 109.3
C30 C31 H31B 109.3
C32 C31 H31B 109.3
H31A C31 H31B 107.9
C33 C32 C31 112.0(2)
C33 C32 H32A 109.2
C31 C32 H32A 109.2
C33 C32 H32B 109.2
C31 C32 H32B 109.2
H32A C32 H32B 107.9
C32 C33 C34 111.2(2)
C32 C33 H33A 109.4
C34 C33 H33A 109.4
C32 C33 H33B 109.4
C34 C33 H33B 109.4
H33A C33 H33B 108.0
C33 C34 C35 110.6(2)
C33 C34 H34A 109.5
C35 C34 H34A 109.5
C33 C34 H34B 109.5
C35 C34 H34B 109.5
H34A C34 H34B 108.1
C30 C35 C34 111.46(19)
C30 C35 H35A 109.3
C34 C35 H35A 109.3
C30 C35 H35B 109.3
C34 C35 H35B 109.3
H35A C35 H35B 108.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C12 1.422(3)
O1 C11 1.432(3)
O2 C2 1.379(3)
O2 C12 1.439(3)
O3 C20 1.387(3)
O3 C30 1.436(3)
O4 C30 1.420(3)
O4 C29 1.430(3)
C1 C6 1.389(3)
C1 C2 1.392(3)
C1 C11 1.505(3)
C2 C3 1.391(3)
C3 C4 1.392(3)
C3 C18 1.513(3)
C4 C5 1.399(3)
C4 H4 0.9300
C5 C6 1.395(3)
C5 C7 1.534(3)
C6 H6 0.9300
C7 C10 1.523(3)
C7 C9 1.525(4)
C7 C8 1.528(4)
C8 H8A 0.9600
C8 H8B 0.9600
C8 H8C 0.9600
C9 H9A 0.9600
C9 H9B 0.9600
C9 H9C 0.9600
C10 H10A 0.9600
C10 H10B 0.9600
C10 H10C 0.9600
C11 H11A 0.9700
C11 H11B 0.9700
C12 C13 1.510(3)
C12 C17 1.523(3)
C13 C14 1.531(4)
C13 H13A 0.9700
C13 H13B 0.9700
C14 C15 1.531(3)
C14 H14A 0.9700
C14 H14B 0.9700
C15 C16 1.522(4)
C15 H15A 0.9700
C15 H15B 0.9700
C16 C17 1.524(4)
C16 H16A 0.9700
C16 H16B 0.9700
C17 H17A 0.9700
C17 H17B 0.9700
C18 C19 1.512(3)
C18 H18A 0.9700
C18 H18B 0.9700
C19 C24 1.393(3)
C19 C20 1.399(3)
C20 C21 1.395(3)
C21 C22 1.385(3)
C21 C29 1.508(3)
C22 C23 1.398(3)
C22 H22 0.9300
C23 C24 1.404(3)
C23 C25 1.530(3)
C24 H24 0.9300
C25 C28 1.529(3)
C25 C27 1.530(3)
C25 C26 1.534(3)
C26 H26A 0.9600
C26 H26B 0.9600
C26 H26C 0.9600
C27 H27A 0.9600
C27 H27B 0.9600
C27 H27C 0.9600
C28 H28A 0.9600
C28 H28B 0.9600
C28 H28C 0.9600
C29 H29A 0.9700
C29 H29B 0.9700
C30 C31 1.509(3)
C30 C35 1.523(3)
C31 C32 1.534(3)
C31 H31A 0.9700
C31 H31B 0.9700
C32 C33 1.526(4)
C32 H32A 0.9700
C32 H32B 0.9700
C33 C34 1.526(4)
C33 H33A 0.9700
C33 H33B 0.9700
C34 C35 1.529(3)
C34 H34A 0.9700
C34 H34B 0.9700
C35 H35A 0.9700
C35 H35B 0.9700