#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006909.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_2006909
loop_
_publ_author_name
'Nishikawa, K.'
'Tsukada, H.'
'Abe, S.'
'Misaki, S.'
'Yasuoka, N.'
_publ_contact_author
;
Mr KAZUYOSHI NISHIKAWA
Research Center
Daicel Chemical Industries, Ltd.
Himeji
Hyogo
Japan 671-12
;
_publ_section_title
;
(R,R)-({-})-trans-2,3-Bis(hydroxydiphenylmethyl)-1,4-dioxaspiro[4.5]decane
;
_journal_issue 1
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 111
_journal_page_last 112
_journal_volume 54
_journal_year 1998
_chemical_formula_moiety 'C34 H34 O4 '
_chemical_formula_sum 'C34 H34 O4'
_chemical_formula_weight 506.64
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_audit_creation_method 'from TEXRAY.INF file'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.210(7)
_cell_length_b 29.279(3)
_cell_length_c 9.314(4)
_cell_measurement_reflns_used 25
_cell_measurement_temperature 296.2
_cell_measurement_theta_max 14.1
_cell_measurement_theta_min 10.2
_cell_volume 2784(2)
_computing_cell_refinement 'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material TEXSAN
_computing_structure_refinement TEXSAN
_computing_structure_solution
'SAPI91 (Fan, 1991) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_ambient_temperature 296.2
_diffrn_measurement_device 'Rigaku AFC5R'
_diffrn_measurement_method \w
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'Rigaku rotating anode'
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.7107
_diffrn_reflns_av_R_equivalents 0.00
_diffrn_reflns_av_sigmaI/netI 0.108
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_k_max 38
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 3640
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max 27.50
_diffrn_reflns_theta_min 2.59
_diffrn_standards_decay_% -1.43
_diffrn_standards_interval_count 150
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 0.078
_exptl_absorpt_correction_T_max 0.985
_exptl_absorpt_correction_T_min 0.972
_exptl_absorpt_correction_type
'analytical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.209
_exptl_crystal_density_meas 'not measured'
_exptl_crystal_description prismatic
_exptl_crystal_F_000 1080.00
_exptl_crystal_size_max 0.400
_exptl_crystal_size_mid 0.400
_exptl_crystal_size_min 0.200
_refine_diff_density_max 0.31
_refine_diff_density_min -0.39
_refine_ls_extinction_coef 0.0100(10)
_refine_ls_extinction_method
'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_all 1.109
_refine_ls_goodness_of_fit_obs 1.109
_refine_ls_matrix_type full
_refine_ls_number_constraints 0
_refine_ls_number_parameters 344
_refine_ls_number_reflns 3612
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0671
_refine_ls_R_factor_obs 0.0671
_refine_ls_shift/esd_max 0.0000
_refine_ls_shift/esd_mean 0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_wR_factor_all 0.1049
_refine_ls_wR_factor_obs 0.1049
_reflns_number_observed 3612
_reflns_number_total 3640
_reflns_observed_criterion I>0
_[local]_cod_data_source_file de1056.cif
_[local]_cod_data_source_block DE1056
_[local]_cod_cif_authors_sg_H-M 'P 21 21 21 '
_[local]_cod_chemical_formula_sum_orig 'C34 H34 O4 '
_cod_original_cell_volume 2784.0(10)
_cod_database_code 2006909
loop_
_symmetry_equiv_pos_as_xyz
' +x, +y, +z'
'1/2-x, -y,1/2+z'
'1/2+x,1/2-y, -z'
' -x,1/2+y,1/2-z'
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
O(1) 0.0570(10) 0.0400(10) 0.0440(10) -0.0210(10) 0.0110(10) -0.0070(10)
O(2) 0.0520(10) 0.0380(10) 0.0420(10) -0.0160(10) 0.0090(10) -0.0090(10)
O(3) 0.075(2) 0.0440(10) 0.0530(10) -0.0200(10) 0.0140(10) -0.0140(10)
O(4) 0.069(2) 0.0540(10) 0.0450(10) -0.0300(10) 0.0080(10) -0.0160(10)
C(1) 0.041(2) 0.0330(10) 0.042(2) -0.0060(10) 0.002(2) 0.0010(10)
C(2) 0.047(2) 0.0320(10) 0.038(2) -0.0060(10) -0.0010(10) 0.0000(10)
C(3) 0.045(2) 0.0340(10) 0.034(2) -0.0060(10) 0.0010(10) -0.0020(10)
C(4) 0.052(2) 0.039(2) 0.064(2) -0.001(2) -0.004(2) 0.002(2)
C(5) 0.067(2) 0.033(2) 0.080(3) -0.007(2) 0.004(2) 0.004(2)
C(6) 0.061(2) 0.050(2) 0.076(2) -0.021(2) 0.001(2) -0.018(2)
C(7) 0.056(2) 0.063(2) 0.060(2) -0.011(2) -0.010(2) 0.003(2)
C(8) 0.052(2) 0.042(2) 0.048(2) -0.001(2) -0.003(2) 0.002(2)
C(9) 0.048(2) 0.036(2) 0.037(2) -0.008(2) 0.002(2) -0.0020(10)
C(10) 0.044(2) 0.070(2) 0.035(2) 0.004(2) 0.010(2) 0.007(2)
C(11) 0.055(2) 0.127(4) 0.050(2) -0.004(2) 0.006(2) 0.018(3)
C(12) 0.046(2) 0.213(6) 0.060(3) 0.012(4) 0.007(2) 0.036(4)
C(13) 0.077(4) 0.188(6) 0.087(4) 0.061(4) 0.034(3) 0.060(5)
C(14) 0.113(4) 0.085(3) 0.082(3) 0.053(3) 0.041(3) 0.033(3)
C(15) 0.076(3) 0.059(2) 0.054(2) 0.019(2) 0.017(2) 0.012(2)
C(16) 0.050(2) 0.037(2) 0.043(2) 0.0040(10) 0.008(2) -0.0050(10)
C(17) 0.057(2) 0.087(3) 0.054(2) 0.010(2) 0.013(2) 0.013(2)
C(18) 0.084(3) 0.090(3) 0.078(3) 0.008(3) 0.036(3) 0.015(2)
C(19) 0.054(3) 0.078(3) 0.109(4) -0.001(2) 0.018(3) -0.009(3)
C(20) 0.054(3) 0.133(4) 0.084(3) 0.005(3) 0.001(2) -0.014(3)
C(21) 0.054(2) 0.119(3) 0.053(2) 0.003(2) 0.009(2) 0.002(2)
C(22) 0.048(2) 0.0350(10) 0.035(2) -0.008(2) 0.0020(10) -0.0020(10)
C(23) 0.049(2) 0.0330(10) 0.049(2) -0.0090(10) 0.009(2) 0.0110(10)
C(24) 0.079(3) 0.050(2) 0.080(3) 0.008(2) 0.019(2) 0.012(2)
C(25) 0.085(3) 0.078(3) 0.113(4) 0.032(3) 0.037(3) 0.033(3)
C(26) 0.055(3) 0.090(3) 0.132(4) 0.000(3) 0.007(3) 0.057(3)
C(27) 0.074(3) 0.068(2) 0.076(3) -0.026(2) -0.017(3) 0.033(2)
C(28) 0.066(2) 0.040(2) 0.054(2) -0.011(2) -0.004(2) 0.013(2)
C(29) 0.049(2) 0.044(2) 0.036(2) -0.010(2) -0.002(2) 0.0040(10)
C(30) 0.055(2) 0.046(2) 0.063(2) -0.004(2) 0.009(2) 0.012(2)
C(31) 0.057(2) 0.068(2) 0.083(3) 0.008(2) 0.020(2) 0.016(2)
C(32) 0.053(2) 0.086(3) 0.089(3) -0.007(2) 0.021(2) 0.015(3)
C(33) 0.061(2) 0.061(2) 0.080(3) -0.020(2) 0.016(2) 0.011(2)
C(34) 0.058(2) 0.048(2) 0.058(2) -0.012(2) 0.005(2) 0.005(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
O(1) 0.5164(2) 0.33100(10) 0.5638(2) 0.0470(6) Uani d . 1.00
O(2) 0.6899(2) 0.35180(10) 0.4232(2) 0.0438(6) Uani d . 1.00
O(3) 0.5631(2) 0.42430(10) 0.8168(2) 0.0571(7) Uani d . 1.00
O(4) 0.7663(2) 0.44780(10) 0.6495(2) 0.0560(7) Uani d . 1.00
C(1) 0.5844(3) 0.31980(10) 0.4345(3) 0.0387(8) Uani d . 1.00
C(2) 0.5569(3) 0.37520(10) 0.6098(3) 0.0390(8) Uani d . 1.00
C(3) 0.6978(3) 0.37800(10) 0.5511(3) 0.0374(8) Uani d . 1.00
C(4) 0.6389(3) 0.27170(10) 0.4477(4) 0.0520(10) Uani d . 1.00
C(5) 0.5316(4) 0.23560(10) 0.4450(4) 0.0600(10) Uani d . 1.00
C(6) 0.4481(4) 0.24100(10) 0.3117(4) 0.0630(10) Uani d . 1.00
C(7) 0.3901(3) 0.28870(10) 0.3029(4) 0.0600(10) Uani d . 1.00
C(8) 0.4966(3) 0.32500(10) 0.3060(3) 0.0470(9) Uani d . 1.00
C(9) 0.5329(3) 0.37850(10) 0.7737(3) 0.0401(8) Uani d . 1.00
C(10) 0.6143(3) 0.34380(10) 0.8591(3) 0.0500(10) Uani d . 1.00
C(11) 0.7182(4) 0.3572(2) 0.9429(4) 0.0770(10) Uani d . 1.00
C(12) 0.7875(4) 0.3241(3) 1.0258(5) 0.106(2) Uani d . 1.00
C(13) 0.7492(6) 0.2796(2) 1.0207(6) 0.117(2) Uani d . 1.00
C(14) 0.6473(6) 0.26580(10) 0.9368(5) 0.093(2) Uani d . 1.00
C(15) 0.5801(4) 0.29770(10) 0.8558(4) 0.0630(10) Uani d . 1.00
C(16) 0.3875(3) 0.37330(10) 0.8109(3) 0.0432(9) Uani d . 1.00
C(17) 0.3522(4) 0.36720(10) 0.9520(4) 0.0660(10) Uani d . 1.00
C(18) 0.2208(5) 0.3647(2) 0.9926(5) 0.084(2) Uani d . 1.00
C(19) 0.1247(4) 0.36880(10) 0.8923(6) 0.081(2) Uani d . 1.00
C(20) 0.1573(4) 0.3753(2) 0.7540(5) 0.090(2) Uani d . 1.00
C(21) 0.2883(4) 0.3775(2) 0.7130(4) 0.0750(10) Uani d . 1.00
C(22) 0.7504(3) 0.42600(10) 0.5107(3) 0.0391(8) Uani d . 1.00
C(23) 0.6515(3) 0.45230(10) 0.4207(3) 0.0437(9) Uani d . 1.00
C(24) 0.5767(4) 0.48720(10) 0.4786(4) 0.0700(10) Uani d . 1.00
C(25) 0.4823(5) 0.50880(10) 0.3952(6) 0.092(2) Uani d . 1.00
C(26) 0.4607(4) 0.4961(2) 0.2570(6) 0.092(2) Uani d . 1.00
C(27) 0.5343(4) 0.46160(10) 0.1969(4) 0.0730(10) Uani d . 1.00
C(28) 0.6305(4) 0.44020(10) 0.2785(4) 0.0530(10) Uani d . 1.00
C(29) 0.8847(3) 0.42440(10) 0.4394(3) 0.0429(8) Uani d . 1.00
C(30) 0.9586(3) 0.38500(10) 0.4230(4) 0.0540(10) Uani d . 1.00
C(31) 1.0853(4) 0.38730(10) 0.3684(4) 0.0700(10) Uani d . 1.00
C(32) 1.1384(4) 0.42850(10) 0.3286(5) 0.0760(10) Uani d . 1.00
C(33) 1.0654(4) 0.46720(10) 0.3401(4) 0.0670(10) Uani d . 1.00
C(34) 0.9405(3) 0.46530(10) 0.3943(4) 0.0550(10) Uani d . 1.00
H(1) 0.5032 0.3987 0.5603 0.0512 Uiso calc C(2) 1.00
H(2) 0.7581 0.3639 0.6213 0.0492 Uiso calc C(3) 1.00
H(3) 0.6882 0.2691 0.5358 0.0641 Uiso calc C(4) 1.00
H(4) 0.6994 0.2655 0.3700 0.0641 Uiso calc C(4) 1.00
H(5) 0.4777 0.2398 0.5285 0.0697 Uiso calc C(5) 1.00
H(6) 0.5693 0.2058 0.4493 0.0697 Uiso calc C(5) 1.00
H(7) 0.3798 0.2183 0.3108 0.0737 Uiso calc C(6) 1.00
H(8) 0.5016 0.2356 0.2274 0.0737 Uiso calc C(6) 1.00
H(9) 0.3317 0.2939 0.3829 0.0717 Uiso calc C(7) 1.00
H(10) 0.3366 0.2921 0.2165 0.0717 Uiso calc C(7) 1.00
H(11) 0.4575 0.3551 0.3036 0.0572 Uiso calc C(8) 1.00
H(12) 0.5473 0.3223 0.2175 0.0572 Uiso calc C(8) 1.00
H(13) 0.7452 0.3901 0.9432 0.0960 Uiso calc C(11) 1.00
H(14) 0.8603 0.3343 1.0872 0.1272 Uiso calc C(12) 1.00
H(15) 0.7955 0.2572 1.0803 0.1450 Uiso calc C(13) 1.00
H(16) 0.6267 0.2336 0.9325 0.1118 Uiso calc C(14) 1.00
H(17) 0.5081 0.2874 0.7934 0.0772 Uiso calc C(15) 1.00
H(18) 0.4187 0.3663 1.0283 0.0754 Uiso calc C(17) 1.00
H(19) 0.1967 0.3583 1.0920 0.0979 Uiso calc C(18) 1.00
H(20) 0.0308 0.3673 0.9201 0.0976 Uiso calc C(19) 1.00
H(21) 0.0862 0.3762 0.6790 0.1052 Uiso calc C(20) 1.00
H(22) 0.3041 0.3846 0.6100 0.0951 Uiso calc C(21) 1.00
H(23) 0.5963 0.4983 0.5737 0.0901 Uiso calc C(24) 1.00
H(24) 0.4251 0.5323 0.4319 0.1056 Uiso calc C(25) 1.00
H(25) 0.3939 0.5114 0.1986 0.1045 Uiso calc C(26) 1.00
H(26) 0.5209 0.4525 0.0995 0.0902 Uiso calc C(27) 1.00
H(27) 0.6849 0.4162 0.2360 0.0625 Uiso calc C(28) 1.00
H(28) 0.9225 0.3558 0.4508 0.0646 Uiso calc C(30) 1.00
H(29) 1.1359 0.3590 0.3563 0.0852 Uiso calc C(31) 1.00
H(30) 1.2289 0.4297 0.2975 0.0874 Uiso calc C(32) 1.00
H(31) 1.1035 0.4959 0.3082 0.0796 Uiso calc C(33) 1.00
H(32) 0.8862 0.4936 0.4006 0.0679 Uiso calc C(34) 1.00
H(33) 0.6373 0.4427 0.7642 0.0901 Uiso d . 1.00
H(34) 0.8505 0.4618 0.6593 0.0901 Uiso d . 1.00
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 1 -2
-1 -3 -2
-1 3 -2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C(1) O(1) C(2) 1_555 1_555 1_555 108.7(2) yes
C(1) O(2) C(3) 1_555 1_555 1_555 109.6(2) yes
O(1) C(1) O(2) 1_555 1_555 1_555 106.1(2) yes
O(1) C(1) C(4) 1_555 1_555 1_555 108.8(2) yes
O(1) C(1) C(8) 1_555 1_555 1_555 110.9(2) yes
O(2) C(1) C(4) 1_555 1_555 1_555 109.7(2) yes
O(2) C(1) C(8) 1_555 1_555 1_555 108.9(2) yes
C(4) C(1) C(8) 1_555 1_555 1_555 112.1(2) yes
O(1) C(2) C(3) 1_555 1_555 1_555 102.2(2) yes
O(1) C(2) C(9) 1_555 1_555 1_555 107.9(2) yes
C(3) C(2) C(9) 1_555 1_555 1_555 119.6(3) yes
O(2) C(3) C(2) 1_555 1_555 1_555 102.5(2) yes
O(2) C(3) C(22) 1_555 1_555 1_555 107.8(2) yes
C(2) C(3) C(22) 1_555 1_555 1_555 117.2(2) yes
C(1) C(4) C(5) 1_555 1_555 1_555 112.2(3) yes
C(4) C(5) C(6) 1_555 1_555 1_555 110.3(3) yes
C(5) C(6) C(7) 1_555 1_555 1_555 111.1(3) yes
C(6) C(7) C(8) 1_555 1_555 1_555 111.3(3) yes
C(1) C(8) C(7) 1_555 1_555 1_555 111.8(2) yes
O(3) C(9) C(2) 1_555 1_555 1_555 107.5(2) yes
O(3) C(9) C(10) 1_555 1_555 1_555 110.9(2) no
O(3) C(9) C(16) 1_555 1_555 1_555 103.8(2) no
C(2) C(9) C(10) 1_555 1_555 1_555 112.5(3) no
C(2) C(9) C(16) 1_555 1_555 1_555 111.7(2) no
C(10) C(9) C(16) 1_555 1_555 1_555 110.0(2) no
C(9) C(10) C(11) 1_555 1_555 1_555 121.6(3) no
C(9) C(10) C(15) 1_555 1_555 1_555 119.6(3) no
C(11) C(10) C(15) 1_555 1_555 1_555 118.8(4) no
C(10) C(11) C(12) 1_555 1_555 1_555 119.8(4) no
C(11) C(12) C(13) 1_555 1_555 1_555 119.2(5) no
C(12) C(13) C(14) 1_555 1_555 1_555 121.5(5) no
C(13) C(14) C(15) 1_555 1_555 1_555 119.4(5) no
C(10) C(15) C(14) 1_555 1_555 1_555 121.2(4) no
C(9) C(16) C(17) 1_555 1_555 1_555 118.9(3) no
C(9) C(16) C(21) 1_555 1_555 1_555 123.9(3) no
C(17) C(16) C(21) 1_555 1_555 1_555 117.1(3) no
C(16) C(17) C(18) 1_555 1_555 1_555 121.2(4) no
C(17) C(18) C(19) 1_555 1_555 1_555 120.2(4) no
C(18) C(19) C(20) 1_555 1_555 1_555 119.4(4) no
C(19) C(20) C(21) 1_555 1_555 1_555 120.6(4) no
C(16) C(21) C(20) 1_555 1_555 1_555 121.5(4) no
O(4) C(22) C(3) 1_555 1_555 1_555 102.8(2) yes
O(4) C(22) C(23) 1_555 1_555 1_555 110.0(2) no
O(4) C(22) C(29) 1_555 1_555 1_555 107.5(2) no
C(3) C(22) C(23) 1_555 1_555 1_555 111.3(2) no
C(3) C(22) C(29) 1_555 1_555 1_555 113.0(2) no
C(23) C(22) C(29) 1_555 1_555 1_555 111.8(2) no
C(22) C(23) C(24) 1_555 1_555 1_555 121.7(3) no
C(22) C(23) C(28) 1_555 1_555 1_555 119.9(3) no
C(24) C(23) C(28) 1_555 1_555 1_555 118.3(3) no
C(23) C(24) C(25) 1_555 1_555 1_555 120.1(4) no
C(24) C(25) C(26) 1_555 1_555 1_555 121.1(4) no
C(25) C(26) C(27) 1_555 1_555 1_555 119.8(4) no
C(26) C(27) C(28) 1_555 1_555 1_555 119.5(4) no
C(23) C(28) C(27) 1_555 1_555 1_555 121.1(3) no
C(22) C(29) C(30) 1_555 1_555 1_555 124.2(3) no
C(22) C(29) C(34) 1_555 1_555 1_555 118.3(3) no
C(30) C(29) C(34) 1_555 1_555 1_555 117.4(3) no
C(29) C(30) C(31) 1_555 1_555 1_555 120.4(3) no
C(30) C(31) C(32) 1_555 1_555 1_555 120.5(3) no
C(31) C(32) C(33) 1_555 1_555 1_555 119.6(3) no
C(32) C(33) C(34) 1_555 1_555 1_555 120.3(3) no
C(29) C(34) C(33) 1_555 1_555 1_555 121.8(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) 1_555 1_555 1.429(3) yes
O(1) C(2) 1_555 1_555 1.425(3) yes
O(2) C(1) 1_555 1_555 1.431(3) yes
O(2) C(3) 1_555 1_555 1.419(3) yes
O(3) C(9) 1_555 1_555 1.433(3) yes
O(4) C(22) 1_555 1_555 1.451(3) yes
C(1) C(4) 1_555 1_555 1.520(4) yes
C(1) C(8) 1_555 1_555 1.503(4) yes
C(2) C(3) 1_555 1_555 1.541(4) yes
C(2) C(9) 1_555 1_555 1.549(4) yes
C(3) C(22) 1_555 1_555 1.550(4) yes
C(4) C(5) 1_555 1_555 1.521(4) yes
C(5) C(6) 1_555 1_555 1.514(5) yes
C(6) C(7) 1_555 1_555 1.518(4) yes
C(7) C(8) 1_555 1_555 1.521(4) yes
C(9) C(10) 1_555 1_555 1.535(4) no
C(9) C(16) 1_555 1_555 1.532(4) no
C(10) C(11) 1_555 1_555 1.374(5) no
C(10) C(15) 1_555 1_555 1.396(4) no
C(11) C(12) 1_555 1_555 1.427(6) no
C(12) C(13) 1_555 1_555 1.362(8) no
C(13) C(14) 1_555 1_555 1.363(7) no
C(14) C(15) 1_555 1_555 1.383(5) no
C(16) C(17) 1_555 1_555 1.374(4) no
C(16) C(21) 1_555 1_555 1.369(5) no
C(17) C(18) 1_555 1_555 1.396(5) no
C(18) C(19) 1_555 1_555 1.360(6) no
C(19) C(20) 1_555 1_555 1.344(6) no
C(20) C(21) 1_555 1_555 1.392(5) no
C(22) C(23) 1_555 1_555 1.523(4) no
C(22) C(29) 1_555 1_555 1.524(4) no
C(23) C(24) 1_555 1_555 1.384(4) no
C(23) C(28) 1_555 1_555 1.388(4) no
C(24) C(25) 1_555 1_555 1.391(6) no
C(25) C(26) 1_555 1_555 1.358(7) no
C(26) C(27) 1_555 1_555 1.380(6) no
C(27) C(28) 1_555 1_555 1.390(5) no
C(29) C(30) 1_555 1_555 1.388(4) no
C(29) C(34) 1_555 1_555 1.392(4) no
C(30) C(31) 1_555 1_555 1.393(5) no
C(31) C(32) 1_555 1_555 1.374(5) no
C(32) C(33) 1_555 1_555 1.361(5) no
C(33) C(34) 1_555 1_555 1.372(5) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(3) C(34) 3.312(4) 1_555 2_665 no
O(3) C(33) 3.444(4) 1_555 2_665 no
O(4) C(27) 3.374(4) 1_555 2_665 no
O(4) C(26) 3.386(5) 1_555 2_665 no
C(27) C(34) 3.549(5) 1_555 2_664 no
O(3) O(4) 2.684(3) 1_555 2_555 no