#------------------------------------------------------------------------------
#$Date: 2023-02-22 08:40:08 +0100 (Wed 22 de Feb de 2023) $
#$Revision: 281068 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/13/7131316.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_7131316
loop_
_publ_author_name
'Li, He-Ping'
'Wu, Xiao-Ling'
'Zhan, Gu'
'Fu, Xue-Ju'
'Chen, Jian-Hua'
'He, Xiang-Hong'
'Han, Bo'
_publ_section_title
;
 Construction of cyclopenta[b]dihydronaphthofurans via TsOH-catalyzed
 consecutive biscyclization of dithioallylic alcohols and
 1-styrylnaphthols
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              2275
_journal_page_last               2278
_journal_paper_doi               10.1039/D2CC06324G
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C46 H40 O8 S4'
_chemical_formula_weight         849.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-10-21 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.235(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1975(5)
_cell_length_b                   20.3322(11)
_cell_length_c                   19.3584(11)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      3.18
_cell_volume                     3936.8(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63099
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.654
_diffrn_reflns_theta_min         3.184
_exptl_absorpt_coefficient_mu    2.690
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00173(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1027P)²+4.0054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5048
_reflns_number_total             7026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06324g4.cif
_cod_data_source_block           20220322HB_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7131316
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.96929(10) 0.39663(6) 0.49968(6) 0.0537(3) Uani 1 1 d . . . . .
S002 S 0.65386(10) 0.36150(6) 0.53056(6) 0.0523(3) Uani 1 1 d . . . . .
S003 S 0.56073(12) 0.53048(7) 0.33303(6) 0.0656(4) Uani 1 1 d . . . . .
S004 S 0.75793(14) 0.61076(8) 0.23184(7) 0.0738(4) Uani 1 1 d . . . . .
O005 O 0.6676(3) 0.34746(15) 0.39753(14) 0.0523(7) Uani 1 1 d . . . . .
O006 O 0.7011(3) 0.32486(17) 0.59782(15) 0.0618(8) Uani 1 1 d . . . . .
O007 O 0.5020(3) 0.61305(16) 0.17692(16) 0.0628(8) Uani 1 1 d . . . . .
O008 O 0.9374(3) 0.44065(17) 0.44079(16) 0.0632(8) Uani 1 1 d . . . . .
O009 O 1.1073(3) 0.38324(19) 0.52845(18) 0.0706(10) Uani 1 1 d . . . . .
O00A O 0.5498(4) 0.5257(2) 0.40569(18) 0.0813(11) Uani 1 1 d . . . . .
O00B O 0.8512(3) 0.6388(2) 0.2936(2) 0.0871(12) Uani 1 1 d . . . . .
O00C O 0.4706(4) 0.49245(19) 0.2823(2) 0.0825(11) Uani 1 1 d . . . . .
C00D C 0.6946(4) 0.2463(2) 0.4654(2) 0.0454(9) Uani 1 1 d . . . . .
H00D H 0.645011 0.238673 0.503266 0.054 Uiso 1 1 calc R U . . .
C00E C 0.6026(4) 0.2384(2) 0.3951(2) 0.0484(10) Uani 1 1 d . . . . .
C00F C 0.7322(4) 0.3199(2) 0.4634(2) 0.0453(9) Uani 1 1 d . . . . .
C00G C 0.8296(4) 0.1475(2) 0.5264(2) 0.0499(10) Uani 1 1 d . . . . .
C00H C 0.8859(4) 0.3212(2) 0.4723(2) 0.0503(10) Uani 1 1 d . . . . .
H00H H 0.904160 0.312469 0.425280 0.060 Uiso 1 1 calc R U . . .
C00I C 0.8294(4) 0.2076(2) 0.4811(2) 0.0489(10) Uani 1 1 d . . . . .
H00I H 0.851843 0.194135 0.436178 0.059 Uiso 1 1 calc R U . . .
C00J C 0.5921(4) 0.2971(2) 0.3608(2) 0.0501(10) Uani 1 1 d . . . . .
C00K C 0.7972(4) 0.1517(2) 0.5931(2) 0.0557(11) Uani 1 1 d . . . . .
H00K H 0.770929 0.191969 0.608709 0.067 Uiso 1 1 calc R U . . .
C00L C 0.5256(4) 0.1841(2) 0.3648(2) 0.0497(10) Uani 1 1 d . . . . .
C00M C 0.9315(4) 0.2596(2) 0.5152(2) 0.0537(11) Uani 1 1 d . . . . .
H00A H 0.927999 0.265958 0.564476 0.064 Uiso 1 1 calc R U . . .
H00B H 1.021657 0.247372 0.511286 0.064 Uiso 1 1 calc R U . . .
C00N C 0.4418(4) 0.1934(2) 0.2977(2) 0.0547(11) Uani 1 1 d . . . . .
C00O C 0.4286(5) 0.6676(2) 0.1479(2) 0.0556(11) Uani 1 1 d . . . . .
C00P C 0.4634(4) 0.7243(2) 0.1830(2) 0.0542(11) Uani 1 1 d . . . . .
C00Q C 0.4363(5) 0.2555(3) 0.2648(2) 0.0641(13) Uani 1 1 d . . . . .
H00Q H 0.380602 0.260847 0.221078 0.077 Uiso 1 1 calc R U . . .
C00R C 0.5804(4) 0.7121(2) 0.2434(2) 0.0572(11) Uani 1 1 d . . . . .
H00R H 0.662678 0.731760 0.233757 0.069 Uiso 1 1 calc R U . . .
C00S C 0.5865(4) 0.6357(2) 0.2405(2) 0.0543(11) Uani 1 1 d . . . . .
C00T C 0.6317(4) 0.7909(2) 0.3494(2) 0.0577(11) Uani 1 1 d . . . . .
C00U C 0.8926(5) 0.4273(3) 0.5668(2) 0.0597(12) Uani 1 1 d . . . . .
H00C H 0.906208 0.396670 0.605925 0.072 Uiso 1 1 calc R U . . .
H00E H 0.933757 0.468823 0.583676 0.072 Uiso 1 1 calc R U . . .
C00V C 0.3909(5) 0.7829(3) 0.1610(2) 0.0606(12) Uani 1 1 d . . . . .
C00W C 0.5271(5) 0.1222(3) 0.3974(3) 0.0631(12) Uani 1 1 d . . . . .
H00W H 0.581695 0.115533 0.441248 0.076 Uiso 1 1 calc R U . . .
C00X C 0.8675(4) 0.0866(2) 0.5052(2) 0.0574(11) Uani 1 1 d . . . . .
H00X H 0.888530 0.082141 0.460751 0.069 Uiso 1 1 calc R U . . .
C00Y C 0.5092(5) 0.3080(3) 0.2945(2) 0.0609(12) Uani 1 1 d . . . . .
H00Y H 0.504545 0.348708 0.272290 0.073 Uiso 1 1 calc R U . . .
C00Z C 0.3628(5) 0.1400(3) 0.2660(3) 0.0660(13) Uani 1 1 d . . . . .
H00Z H 0.307354 0.145728 0.222249 0.079 Uiso 1 1 calc R U . . .
C010 C 0.5988(5) 0.6665(3) 0.3608(2) 0.0597(12) Uani 1 1 d . . . . .
H01A H 0.559514 0.665109 0.402539 0.072 Uiso 1 1 calc R U . . .
H01B H 0.695057 0.662020 0.374447 0.072 Uiso 1 1 calc R U . . .
C011 C 0.2838(4) 0.7781(3) 0.1016(2) 0.0614(13) Uani 1 1 d . . . . .
C012 C 0.8033(5) 0.0971(3) 0.6365(3) 0.0638(13) Uani 1 1 d . . . . .
H012 H 0.780753 0.100936 0.680609 0.077 Uiso 1 1 calc R U . . .
C013 C 0.5387(5) 0.6131(3) 0.3072(2) 0.0589(12) Uani 1 1 d . . . . .
H013 H 0.441874 0.620551 0.297697 0.071 Uiso 1 1 calc R U . . .
C014 C 0.2580(5) 0.7170(3) 0.0660(3) 0.0682(14) Uani 1 1 d . . . . .
H014 H 0.190745 0.714897 0.025969 0.082 Uiso 1 1 calc R U . . .
C015 C 0.5602(4) 0.7297(2) 0.3184(2) 0.0581(11) Uani 1 1 d . . . . .
H015 H 0.464307 0.736784 0.315868 0.070 Uiso 1 1 calc R U . . .
C016 C 0.7447(5) 0.4376(2) 0.5407(3) 0.0625(12) Uani 1 1 d . . . . .
H01C H 0.730831 0.460133 0.495699 0.075 Uiso 1 1 calc R U . . .
H01D H 0.710100 0.465377 0.573678 0.075 Uiso 1 1 calc R U . . .
C017 C 0.3275(5) 0.6618(3) 0.0881(2) 0.0657(13) Uani 1 1 d . . . . .
H017 H 0.308857 0.621907 0.064731 0.079 Uiso 1 1 calc R U . . .
C018 C 0.8428(5) 0.0374(3) 0.6144(3) 0.0681(14) Uani 1 1 d . . . . .
H018 H 0.847781 0.000832 0.643550 0.082 Uiso 1 1 calc R U . . .
C019 C 0.8749(5) 0.0320(3) 0.5489(3) 0.0661(13) Uani 1 1 d . . . . .
H019 H 0.901711 -0.008337 0.533788 0.079 Uiso 1 1 calc R U . . .
C01A C 0.3668(5) 0.0809(3) 0.2986(3) 0.0738(15) Uani 1 1 d . . . . .
H01E H 0.314943 0.046406 0.276685 0.089 Uiso 1 1 calc R U . . .
C01B C 0.7635(5) 0.8049(3) 0.3469(3) 0.0761(15) Uani 1 1 d . . . . .
H01F H 0.813055 0.774170 0.327281 0.091 Uiso 1 1 calc R U . . .
C01C C 0.4489(5) 0.0711(3) 0.3653(3) 0.0720(14) Uani 1 1 d . . . . .
H01G H 0.450332 0.030529 0.387595 0.086 Uiso 1 1 calc R U . . .
C01D C 0.7250(5) 0.5115(3) 0.3245(3) 0.0729(14) Uani 1 1 d . . . . .
H01H H 0.787274 0.535603 0.359733 0.087 Uiso 1 1 calc R U . . .
H01I H 0.740876 0.464891 0.333266 0.087 Uiso 1 1 calc R U . . .
C01E C 0.2056(5) 0.8332(3) 0.0801(3) 0.0770(16) Uani 1 1 d . . . . .
H01J H 0.136776 0.830454 0.040871 0.092 Uiso 1 1 calc R U . . .
C01F C 0.5620(6) 0.8358(3) 0.3823(3) 0.0784(15) Uani 1 1 d . . . . .
H01K H 0.474055 0.827617 0.386266 0.094 Uiso 1 1 calc R U . . .
C01G C 0.4171(6) 0.8439(3) 0.1950(3) 0.0765(15) Uani 1 1 d . . . . .
H01L H 0.489193 0.848574 0.232316 0.092 Uiso 1 1 calc R U . . .
C01H C 0.7512(7) 0.5282(3) 0.2521(3) 0.091(2) Uani 1 1 d . . . . .
H01M H 0.681597 0.507963 0.217223 0.109 Uiso 1 1 calc R U . . .
H01N H 0.835330 0.508206 0.247352 0.109 Uiso 1 1 calc R U . . .
C01I C 0.2286(6) 0.8914(4) 0.1161(4) 0.0871(18) Uani 1 1 d . . . . .
H01O H 0.172689 0.927235 0.102488 0.105 Uiso 1 1 calc R U . . .
C01J C 0.8227(7) 0.8621(3) 0.3721(3) 0.0878(18) Uani 1 1 d . . . . .
H01P H 0.910875 0.870117 0.368486 0.105 Uiso 1 1 calc R U . . .
C01K C 0.3349(7) 0.8972(3) 0.1726(4) 0.0907(19) Uani 1 1 d . . . . .
H01Q H 0.351185 0.937340 0.195721 0.109 Uiso 1 1 calc R U . . .
C01L C 0.7563(8) 0.9068(3) 0.4019(3) 0.094(2) Uani 1 1 d . . . . .
H01R H 0.797529 0.946319 0.417358 0.113 Uiso 1 1 calc R U . . .
C01M C 0.6275(9) 0.8951(3) 0.4100(3) 0.099(2) Uani 1 1 d . . . . .
H01S H 0.583407 0.925458 0.433280 0.119 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O009 S001 O008 118.7(2) . . ?
O009 S001 C00U 109.0(2) . . ?
O008 S001 C00U 107.5(2) . . ?
O009 S001 C00H 109.1(2) . . ?
O008 S001 C00H 106.21(19) . . ?
C00U S001 C00H 105.7(2) . . ?
O006 S002 C016 105.2(2) . . ?
O006 S002 C00F 105.85(18) . . ?
C016 S002 C00F 100.7(2) . . ?
O00C S003 O00A 118.2(3) . . ?
O00C S003 C013 107.0(2) . . ?
O00A S003 C013 108.3(2) . . ?
O00C S003 C01D 108.2(3) . . ?
O00A S003 C01D 109.6(2) . . ?
C013 S003 C01D 104.8(2) . . ?
O00B S004 C01H 103.7(3) . . ?
O00B S004 C00S 106.7(2) . . ?
C01H S004 C00S 99.5(3) . . ?
C00J O005 C00F 106.3(3) . . ?
C00O O007 C00S 106.1(3) . . ?
C00E C00D C00F 101.2(3) . . ?
C00E C00D C00I 119.5(3) . . ?
C00F C00D C00I 106.2(3) . . ?
C00E C00D H00D 109.8 . . ?
C00F C00D H00D 109.8 . . ?
C00I C00D H00D 109.8 . . ?
C00J C00E C00L 119.8(4) . . ?
C00J C00E C00D 108.9(4) . . ?
C00L C00E C00D 131.1(4) . . ?
O005 C00F C00H 112.1(3) . . ?
O005 C00F C00D 109.2(3) . . ?
C00H C00F C00D 105.4(3) . . ?
O005 C00F S002 105.0(3) . . ?
C00H C00F S002 118.7(3) . . ?
C00D C00F S002 106.2(3) . . ?
C00X C00G C00K 117.5(4) . . ?
C00X C00G C00I 121.4(4) . . ?
C00K C00G C00I 121.0(4) . . ?
C00M C00H C00F 104.1(3) . . ?
C00M C00H S001 117.9(3) . . ?
C00F C00H S001 117.5(3) . . ?
C00M C00H H00H 105.4 . . ?
C00F C00H H00H 105.4 . . ?
S001 C00H H00H 105.4 . . ?
C00G C00I C00M 112.6(3) . . ?
C00G C00I C00D 115.0(3) . . ?
C00M C00I C00D 103.5(3) . . ?
C00G C00I H00I 108.5 . . ?
C00M C00I H00I 108.5 . . ?
C00D C00I H00I 108.5 . . ?
C00E C00J O005 114.4(3) . . ?
C00E C00J C00Y 123.9(4) . . ?
O005 C00J C00Y 121.7(4) . . ?
C012 C00K C00G 121.3(5) . . ?
C012 C00K H00K 119.3 . . ?
C00G C00K H00K 119.3 . . ?
C00W C00L C00E 123.7(4) . . ?
C00W C00L C00N 118.8(4) . . ?
C00E C00L C00N 117.5(4) . . ?
C00H C00M C00I 102.8(3) . . ?
C00H C00M H00A 111.2 . . ?
C00I C00M H00A 111.2 . . ?
C00H C00M H00B 111.2 . . ?
C00I C00M H00B 111.2 . . ?
H00A C00M H00B 109.1 . . ?
C00Q C00N C00Z 121.4(4) . . ?
C00Q C00N C00L 119.8(4) . . ?
C00Z C00N C00L 118.9(5) . . ?
C00P C00O O007 114.1(4) . . ?
C00P C00O C017 124.6(5) . . ?
O007 C00O C017 121.3(4) . . ?
C00O C00P C00V 119.6(4) . . ?
C00O C00P C00R 109.7(4) . . ?
C00V C00P C00R 130.7(4) . . ?
C00Y C00Q C00N 122.7(4) . . ?
C00Y C00Q H00Q 118.6 . . ?
C00N C00Q H00Q 118.6 . . ?
C00P C00R C015 117.1(4) . . ?
C00P C00R C00S 99.6(4) . . ?
C015 C00R C00S 106.2(4) . . ?
C00P C00R H00R 111.1 . . ?
C015 C00R H00R 111.1 . . ?
C00S C00R H00R 111.1 . . ?
O007 C00S C013 112.8(4) . . ?
O007 C00S C00R 109.3(3) . . ?
C013 C00S C00R 104.3(4) . . ?
O007 C00S S004 104.7(3) . . ?
C013 C00S S004 116.9(3) . . ?
C00R C00S S004 108.7(3) . . ?
C01B C00T C01F 117.9(5) . . ?
C01B C00T C015 123.7(5) . . ?
C01F C00T C015 118.4(5) . . ?
C016 C00U S001 111.2(3) . . ?
C016 C00U H00C 109.4 . . ?
S001 C00U H00C 109.4 . . ?
C016 C00U H00E 109.4 . . ?
S001 C00U H00E 109.4 . . ?
H00C C00U H00E 108.0 . . ?
C01G C00V C00P 124.0(5) . . ?
C01G C00V C011 119.0(5) . . ?
C00P C00V C011 117.0(5) . . ?
C01C C00W C00L 121.1(5) . . ?
C01C C00W H00W 119.5 . . ?
C00L C00W H00W 119.5 . . ?
C00G C00X C019 121.2(4) . . ?
C00G C00X H00X 119.4 . . ?
C019 C00X H00X 119.4 . . ?
C00Q C00Y C00J 116.3(5) . . ?
C00Q C00Y H00Y 121.9 . . ?
C00J C00Y H00Y 121.9 . . ?
C01A C00Z C00N 121.0(5) . . ?
C01A C00Z H00Z 119.5 . . ?
C00N C00Z H00Z 119.5 . . ?
C015 C010 C013 101.7(3) . . ?
C015 C010 H01A 111.4 . . ?
C013 C010 H01A 111.4 . . ?
C015 C010 H01B 111.4 . . ?
C013 C010 H01B 111.4 . . ?
H01A C010 H01B 109.3 . . ?
C01E C011 C014 121.2(5) . . ?
C01E C011 C00V 119.3(5) . . ?
C014 C011 C00V 119.5(4) . . ?
C018 C012 C00K 120.0(5) . . ?
C018 C012 H012 120.0 . . ?
C00K C012 H012 120.0 . . ?
C00S C013 C010 101.8(4) . . ?
C00S C013 S003 118.8(3) . . ?
C010 C013 S003 118.0(3) . . ?
C00S C013 H013 105.7 . . ?
C010 C013 H013 105.7 . . ?
S003 C013 H013 105.7 . . ?
C017 C014 C011 122.4(4) . . ?
C017 C014 H014 118.8 . . ?
C011 C014 H014 118.8 . . ?
C00T C015 C010 115.2(4) . . ?
C00T C015 C00R 115.0(4) . . ?
C010 C015 C00R 103.9(4) . . ?
C00T C015 H015 107.5 . . ?
C010 C015 H015 107.5 . . ?
C00R C015 H015 107.5 . . ?
C00U C016 S002 112.3(4) . . ?
C00U C016 H01C 109.1 . . ?
S002 C016 H01C 109.1 . . ?
C00U C016 H01D 109.1 . . ?
S002 C016 H01D 109.1 . . ?
H01C C016 H01D 107.9 . . ?
C014 C017 C00O 116.7(5) . . ?
C014 C017 H017 121.6 . . ?
C00O C017 H017 121.6 . . ?
C012 C018 C019 119.7(5) . . ?
C012 C018 H018 120.1 . . ?
C019 C018 H018 120.1 . . ?
C018 C019 C00X 120.3(5) . . ?
C018 C019 H019 119.9 . . ?
C00X C019 H019 119.9 . . ?
C00Z C01A C01C 120.7(5) . . ?
C00Z C01A H01E 119.6 . . ?
C01C C01A H01E 119.6 . . ?
C01J C01B C00T 122.1(6) . . ?
C01J C01B H01F 118.9 . . ?
C00T C01B H01F 118.9 . . ?
C00W C01C C01A 119.6(5) . . ?
C00W C01C H01G 120.2 . . ?
C01A C01C H01G 120.2 . . ?
C01H C01D S003 112.3(4) . . ?
C01H C01D H01H 109.1 . . ?
S003 C01D H01H 109.1 . . ?
C01H C01D H01I 109.1 . . ?
S003 C01D H01I 109.1 . . ?
H01H C01D H01I 107.9 . . ?
C01I C01E C011 120.9(6) . . ?
C01I C01E H01J 119.6 . . ?
C011 C01E H01J 119.6 . . ?
C00T C01F C01M 118.9(6) . . ?
C00T C01F H01K 120.5 . . ?
C01M C01F H01K 120.5 . . ?
C01K C01G C00V 119.7(6) . . ?
C01K C01G H01L 120.2 . . ?
C00V C01G H01L 120.2 . . ?
C01D C01H S004 116.7(5) . . ?
C01D C01H H01M 108.1 . . ?
S004 C01H H01M 108.1 . . ?
C01D C01H H01N 108.1 . . ?
S004 C01H H01N 108.1 . . ?
H01M C01H H01N 107.3 . . ?
C01E C01I C01K 120.2(6) . . ?
C01E C01I H01O 119.9 . . ?
C01K C01I H01O 119.9 . . ?
C01L C01J C01B 120.9(6) . . ?
C01L C01J H01P 119.6 . . ?
C01B C01J H01P 119.6 . . ?
C01G C01K C01I 120.8(6) . . ?
C01G C01K H01Q 119.6 . . ?
C01I C01K H01Q 119.6 . . ?
C01J C01L C01M 120.7(6) . . ?
C01J C01L H01R 119.6 . . ?
C01M C01L H01R 119.6 . . ?
C01L C01M C01F 119.3(6) . . ?
C01L C01M H01S 120.4 . . ?
C01F C01M H01S 120.4 . . ?
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
S001 O009 1.435(3) . ?
S001 O008 1.436(3) . ?
S001 C00U 1.757(5) . ?
S001 C00H 1.784(5) . ?
S002 O006 1.496(3) . ?
S002 C016 1.794(5) . ?
S002 C00F 1.858(4) . ?
S003 O00C 1.433(4) . ?
S003 O00A 1.436(4) . ?
S003 C013 1.755(5) . ?
S003 C01D 1.758(5) . ?
S004 O00B 1.489(4) . ?
S004 C01H 1.728(7) . ?
S004 C00S 1.859(5) . ?
O005 C00J 1.390(5) . ?
O005 C00F 1.430(4) . ?
O007 C00O 1.393(5) . ?
O007 C00S 1.434(5) . ?
C00D C00E 1.503(5) . ?
C00D C00F 1.548(6) . ?
C00D C00I 1.562(5) . ?
C00D H00D 0.9800 . ?
C00E C00J 1.362(6) . ?
C00E C00L 1.414(6) . ?
C00F C00H 1.543(5) . ?
C00G C00X 1.383(6) . ?
C00G C00K 1.396(6) . ?
C00G C00I 1.505(6) . ?
C00H C00M 1.523(6) . ?
C00H H00H 0.9800 . ?
C00I C00M 1.540(6) . ?
C00I H00I 0.9800 . ?
C00J C00Y 1.409(6) . ?
C00K C012 1.386(7) . ?
C00K H00K 0.9300 . ?
C00L C00W 1.407(7) . ?
C00L C00N 1.420(6) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00N C00Q 1.410(7) . ?
C00N C00Z 1.418(7) . ?
C00O C00P 1.351(6) . ?
C00O C017 1.396(6) . ?
C00P C00V 1.424(6) . ?
C00P C00R 1.519(6) . ?
C00Q C00Y 1.362(7) . ?
C00Q H00Q 0.9300 . ?
C00R C015 1.549(6) . ?
C00R C00S 1.555(7) . ?
C00R H00R 0.9800 . ?
C00S C013 1.536(6) . ?
C00T C01B 1.384(7) . ?
C00T C01F 1.387(7) . ?
C00T C015 1.506(7) . ?
C00U C016 1.508(6) . ?
C00U H00C 0.9700 . ?
C00U H00E 0.9700 . ?
C00V C01G 1.405(8) . ?
C00V C011 1.426(7) . ?
C00W C01C 1.381(7) . ?
C00W H00W 0.9300 . ?
C00X C019 1.389(7) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z C01A 1.354(8) . ?
C00Z H00Z 0.9300 . ?
C010 C015 1.533(7) . ?
C010 C013 1.544(7) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C011 C01E 1.392(7) . ?
C011 C014 1.420(7) . ?
C012 C018 1.373(8) . ?
C012 H012 0.9300 . ?
C013 H013 0.9800 . ?
C014 C017 1.352(7) . ?
C014 H014 0.9300 . ?
C015 H015 0.9800 . ?
C016 H01C 0.9700 . ?
C016 H01D 0.9700 . ?
C017 H017 0.9300 . ?
C018 C019 1.374(7) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A C01C 1.410(7) . ?
C01A H01E 0.9300 . ?
C01B C01J 1.355(8) . ?
C01B H01F 0.9300 . ?
C01C H01G 0.9300 . ?
C01D C01H 1.516(7) . ?
C01D H01H 0.9700 . ?
C01D H01I 0.9700 . ?
C01E C01I 1.371(9) . ?
C01E H01J 0.9300 . ?
C01F C01M 1.431(9) . ?
C01F H01K 0.9300 . ?
C01G C01K 1.387(8) . ?
C01G H01L 0.9300 . ?
C01H H01M 0.9700 . ?
C01H H01N 0.9700 . ?
C01I C01K 1.387(9) . ?
C01I H01O 0.9300 . ?
C01J C01L 1.330(10) . ?
C01J H01P 0.9300 . ?
C01K H01Q 0.9300 . ?
C01L C01M 1.373(10) . ?
C01L H01R 0.9300 . ?
C01M H01S 0.9300 . ?
