#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:19:27 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/40/1554030.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_1554030
loop_
_publ_author_name
'Hathwar, Venkatesha R.'
'Thomsen, Maja K.'
'Mamakhel, Mohammad Aref H.'
'Filsø, Mette Ø'
'Overgaard, Jacob'
'Iversen, Bo B.'
_publ_section_title
;
 Electron Density Analysis of the "O-O" Charge-Shift Bonding in
 Rubrene Endoperoxide.
;
_journal_issue                   38
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              7510
_journal_page_last               7518
_journal_paper_doi               10.1021/acs.jpca.6b06588
_journal_volume                  120
_journal_year                    2016
_chemical_formula_moiety         'C42 H28 O2, 0.5(C8 H10)'
_chemical_formula_sum            'C46 H33 O2'
_chemical_formula_weight         617.72
_chemical_name_common            'Rubrene peroxide p-xylene monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '06-Apr-04 T16:58:13-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 102.3440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.18270(10)
_cell_length_b                   21.6777(3)
_cell_length_c                   13.41090(10)
_cell_measurement_reflns_used    303099
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.4
_cell_measurement_theta_min      2.35
_cell_volume                     3175.85(6)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 '
_computing_molecular_graphics    'XD2006   (Volkov et al, 2006)'
_computing_publication_material  'XD2006   (Volkov et al, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3590
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Xcalibur, Eos, SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            303099
_diffrn_reflns_theta_full        51.43
_diffrn_reflns_theta_max         51.43
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
A face indexed analytical absorption correction 
was performed.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       Block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.410
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         24545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s²(Fo²)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                24545
_reflns_number_total             35439
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            Compound_1.cif
_cod_data_source_block           Rubrene_Endoperoxide
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1554030
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
O(1) O(2) Z O(1) C(6) Y
O(2) O(1) Z O(2) C(17) Y
C(1) C(2) Z C(1) C(18) Y
C(2) C(3) Z C(2) C(1) Y
C(3) C(4) Z C(3) C(2) Y
C(4) C(5) Z C(4) C(3) Y
C(5) C(4) Z C(5) C(18) Y
C(6) O(1) Z C(6) C(19) Y
C(7) C(8) Z C(7) C(16) Y
C(8) C(7) Z C(8) C(9) Y
C(9) C(14) Z C(9) C(10) Y
C(10) C(9) Z C(10) C(11) Y
C(11) C(12) Z C(11) C(10) Y
C(12) C(11) Z C(12) C(13) Y
C(13) C(14) Z C(13) C(12) Y
C(14) C(9) Z C(14) C(13) Y
C(15) C(16) Z C(15) C(14) Y
C(16) C(15) Z C(16) C(7) Y
C(17) O(2) Z C(17) C(37) Y
C(18) C(1) Z C(18) C(5) Y
C(19) C(24) Z C(19) C(20) Y
C(20) C(19) Z C(20) C(21) Y
C(21) C(22) Z C(21) C(20) Y
C(22) C(21) Z C(22) C(23) Y
C(23) C(24) Z C(23) C(22) Y
C(24) C(25) Z C(24) C(23) Y
C(25) C(30) Z C(25) C(26) Y
C(26) C(25) Z C(26) C(27) Y
C(27) C(28) Z C(27) C(26) Y
C(28) C(29) Z C(28) C(27) Y
C(29) C(30) Z C(29) C(28) Y
C(30) C(31) Z C(30) C(29) Y
C(31) C(32) Z C(31) C(36) Y
C(32) C(31) Z C(32) C(33) Y
C(33) C(32) Z C(33) C(34) Y
C(34) C(35) Z C(34) C(33) Y
C(35) C(34) Z C(35) C(36) Y
C(36) C(37) Z C(36) C(35) Y
C(37) C(38) Z C(37) C(42) Y
C(38) C(39) Z C(38) C(37) Y
C(39) C(38) Z C(39) C(40) Y
C(40) C(41) Z C(40) C(39) Y
C(41) C(42) Z C(41) C(43) Y
C(42) C(43) Z C(42) C(41) Y
C(43) C(42) Z C(43) C(44) Y
C(44) C(43) Z C(44) C(45) Y
C(45) C(44) Z C(45) H(45) Y
C(46) C(44) Z C(46) H(46A) Y
H(1) C(1) Z H(1) C(2) Y
H(2) C(2) Z H(2) C(3) Y
H(3) C(3) Z H(3) C(2) Y
H(4) C(4) Z H(4) C(3) Y
H(10) C(10) Z H(10) C(11) Y
H(11) C(11) Z H(11) C(10) Y
H(12) C(12) Z H(12) C(13) Y
H(13) C(13) Z H(13) C(12) Y
H(20) C(20) Z H(20) C(21) Y
H(21) C(21) Z H(21) C(20) Y
H(22) C(22) Z H(22) C(21) Y
H(23) C(23) Z H(23) C(24) Y
H(24) C(24) Z H(24) C(23) Y
H(26) C(26) Z H(26) C(27) Y
H(27) C(27) Z H(27) C(26) Y
H(28) C(28) Z H(28) C(27) Y
H(29) C(29) Z H(29) C(30) Y
H(30) C(30) Z H(30) C(29) Y
H(32) C(32) Z H(32) C(31) Y
H(33) C(33) Z H(33) C(32) Y
H(34) C(34) Z H(34) C(33) Y
H(35) C(35) Z H(35) C(36) Y
H(36) C(36) Z H(36) C(35) Y
H(38) C(38) Z H(38) C(39) Y
H(39) C(39) Z H(39) C(38) Y
H(40) C(40) Z H(40) C(39) Y
H(41) C(41) Z H(41) C(42) Y
H(42) C(42) Z H(42) C(41) Y
H(43) C(43) Z H(43) C(44) Y
H(45) C(45) Z H(45) C(44) Y
H(46A) C(46) Z H(46A) H(46C) Y
H(46B) C(46) Z H(46B) H(46C) Y
H(46C) C(46) Z H(46C) H(46B) Y
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
O(1) 6.121 0 0.0101 -0.0698 -0.0901 -0.1502 -0.0017 0.0136 0.0807 -0.0159
0.0969 -0.0029 0.007 0.0261 0.0057 -0.0066 -0.0321 0 0 0 0 0 0 0 0 0 0.975387
0.994361 0.994361 0.994361 0.994361 0.994361 2 4.466 2 4.466 2 4.466 3 4.466 4
4.466
O(2) 6.1018 0 -0.001 -0.0676 -0.0618 -0.1604 -0.0039 0.0156 0.0704 0.0183
0.0948 0.0003 0.0126 0.025 -0.0078 -0.0048 -0.0198 0 0 0 0 0 0 0 0 0 0.975387
0.994361 0.994361 0.994361 0.994361 0.994361 2 4.466 2 4.466 2 4.466 3 4.466 4
4.466
C(1) 3.9651 0 0.0206 0.032 0.0413 0.1158 0.0248 -0.0105 -0.1452 -0.0146 0.2462
-0.0237 0.0163 0.1925 -0.0037 0.0015 -0.0098 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(2) 4.1096 0 -0.001 0.0369 0.0273 0.1266 0.0329 0.0042 -0.2005 -0.0261 0.2652
-0.0099 0.0152 0.2279 -0.0252 -0.0007 0.0084 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(3) 3.8775 0 -0.0138 0.0453 0.0266 0.1616 -0.0166 -0.0628 -0.159 0.013 0.2791
-0.0011 0.0259 0.2114 -0.0142 -0.0006 -0.0218 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(4) 4.0883 0 -0.0186 -0.013 -0.0169 0.1121 -0.0253 -0.0087 -0.1839 0.0168
0.2867 -0.0266 -0.0219 0.2295 0.0099 -0.0043 -0.0072 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(5) 4.115 0 -0.0109 0.0088 0.0005 0.1409 -0.0235 -0.0312 -0.1661 -0.0366
0.2635 0.0042 -0.0328 0.228 0.0613 -0.0327 -0.0022 0 0 0 0 0 0 0 0 0 0.960133
0.876616 0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(6) 4.0104 0 -0.0349 -0.0239 -0.0345 -0.1005 -0.0228 -0.0101 -0.0251 0.0037
0.3414 0.0049 -0.01 -0.0011 0.0035 0.0191 -0.249 0 0 0 0 0 0 0 0 0 0.960133
0.876616 0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(7) 4.1679 0 0.0128 0.0208 0.0499 0.1401 -0.017 -0.0235 -0.1154 0.0141 0.2221
-0.013 -0.0215 0.2127 0.0075 -0.0168 -0.0101 0 0 0 0 0 0 0 0 0 0.960133
0.876616 0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(8) 4.086 0 -0.0024 0.0429 0.0358 0.0948 0.0071 -0.0099 -0.1595 0.0134 0.2432
-0.014 -0.0132 0.2295 0.0014 0.0337 -0.0209 0 0 0 0 0 0 0 0 0 0.960133 0.876616
0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(9) 3.9912 0 -0.0088 0.0303 -0.0004 0.0857 -0.0051 -0.0078 -0.1743 -0.0187
0.2813 -0.0299 -0.023 0.2092 0.0406 -0.0082 -0.0375 0 0 0 0 0 0 0 0 0 0.960133
0.876616 0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(10) 4.0028 0 0.0172 0.0654 -0.0495 0.0656 0.0111 -0.032 -0.1512 -0.0102
0.3046 0.0011 0.0019 0.2154 0.0055 0.0029 -0.0231 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(11) 3.9719 0 -0.0059 0.0327 0.0026 0.0766 -0.0051 -0.0375 -0.1513 0.0041
0.2801 0.0087 -0.002 0.2091 -0.0328 0.0108 -0.0119 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(12) 3.985 0 0.0018 0.0356 0.0208 0.1111 -0.0048 -0.0272 -0.1277 0.0085 0.2649
-0.014 0.0025 0.2065 0.0111 -0.0098 0.0356 0 0 0 0 0 0 0 0 0 0.959235 0.879691
0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(13) 4.1353 0 -0.0091 0.0661 -0.0097 0.098 0.0011 -0.0072 -0.1625 0.0141
0.2979 -0.016 -0.0089 0.1994 0.0132 -0.0012 0.0049 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(14) 4.0478 0 -0.0061 -0.0027 0.0038 0.1086 -0.0321 0.0095 -0.149 -0.0052
0.3035 0.0052 -0.001 0.2063 -0.0062 -0.0229 -0.0013 0 0 0 0 0 0 0 0 0 0.960133
0.876616 0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(15) 4.0753 0 0.003 0.0372 0.0401 0.1294 0.0051 -0.0049 -0.1433 0.0117 0.2746
0.0202 -0.0241 0.2239 -0.0026 -0.0232 -0.0073 0 0 0 0 0 0 0 0 0 0.960133
0.876616 0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(16) 4.0418 0 0.0016 0.0083 0.0345 0.1181 -0.005 -0.0169 -0.12 -0.0162 0.2471
-0.0018 -0.0193 0.235 0.0178 -0.0009 -0.0216 0 0 0 0 0 0 0 0 0 0.960133
0.876616 0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(17) 4.0367 0 -0.0138 -0.0295 -0.0537 -0.1155 0.0239 -0.0256 -0.0242 -0.0025
0.3121 -0.0062 -0.0188 -0.002 0.0032 -0.0414 -0.2621 0 0 0 0 0 0 0 0 0 0.960133
0.876616 0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(18) 4.0853 0 0.0253 0.0163 0.0117 0.1442 0.0542 -0.0387 -0.1455 0.0145 0.2618
-0.0112 -0.0368 0.2389 -0.0375 0.0161 -0.0122 0 0 0 0 0 0 0 0 0 0.960133
0.876616 0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(19) 3.9425 0 -0.0065 0.0369 0.0206 0.084 -0.0005 -0.0756 -0.1426 -0.0045
0.2812 -0.0027 -0.009 0.2197 0.0391 -0.0177 0.0185 0 0 0 0 0 0 0 0 0 0.960133
0.876616 0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(20) 4.0728 0 0.0025 0.0145 0.0218 0.1298 -0.0122 0.0016 -0.1789 -0.0282
0.2708 0.0082 0.0288 0.2305 -0.0022 0.0038 0.0302 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(21) 3.8127 0 -0.0191 0.0689 -0.0045 0.096 0.0112 -0.0193 -0.1968 0.0013
0.1995 0.0216 -0.0024 0.1835 0.0031 0.0145 0.0069 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(22) 4.017 0 0.0223 -0.0325 0.1149 0.1427 0.0263 -0.0179 -0.1599 -0.0104
0.2979 0.0124 -0.0069 0.2211 -0.0289 -0.025 0.0402 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(23) 4.1087 0 -0.0351 0.0581 -0.02 0.0925 0.0161 -0.0096 -0.1979 -0.0043
0.2353 -0.0299 -0.0185 0.2341 -0.0524 0.0416 -0.0102 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(24) 4.0781 0 -0.0453 0.0067 0.0325 -0.0683 -0.1799 -0.0473 -0.0718 -0.0548
0.0794 -0.1109 -0.0545 0.1523 0.1606 -0.0837 -0.2186 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(25) 4.0793 0 -0.0143 0.0135 0.0465 0.1026 0.0292 -0.061 -0.1518 0.0303 0.2905
0.0149 -0.0506 0.2117 -0.0184 0.0046 0.0194 0 0 0 0 0 0 0 0 0 0.960133 0.876616
0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(26) 4.0484 0 -0.0057 0.0329 0.0371 0.0912 -0.0263 -0.0022 -0.1754 0.0111
0.3012 -0.0026 -0.0019 0.2032 -0.0252 -0.0357 -0.0067 0 0 0 0 0 0 0 0 0
0.959235 0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C(27) 3.9591 0 -0.0123 0.0448 0.0839 0.1263 0.0033 -0.0439 -0.1561 0.0232 0.285
-0.0056 0.0693 0.1701 0.0166 -0.0105 0.0085 0 0 0 0 0 0 0 0 0 0.959235 0.879691
0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(28) 4.0269 0 0.0138 0.0176 0.0782 0.1122 -0.0032 -0.0415 -0.1754 -0.0085
0.328 -0.0153 -0.0148 0.2083 -0.0571 0.0098 0.0103 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(29) 4.152 0 0.0123 -0.0751 0.013 0.0966 -0.0018 0.0265 -0.2219 -0.0061 0.2845
-0.0235 -0.0169 0.193 -0.0304 0.0004 0.0301 0 0 0 0 0 0 0 0 0 0.959235 0.879691
0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(30) 4.0559 0 0.0081 0.0237 0.0202 0.0858 -0.0266 0 -0.1294 -0.1223 -0.2591
-0.0388 0.1817 -0.0994 -0.1199 -0.0443 0.0364 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(31) 4.0626 0 0.0003 0.0748 0.0306 0.1369 -0.0033 -0.0508 -0.1479 -0.0094
0.3033 0.0105 0.0159 0.2204 0.037 0.0018 0.019 0 0 0 0 0 0 0 0 0 0.960133
0.876616 0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(32) 3.9906 0 0.0351 0.0489 0.0231 0.1075 0.0085 0.0115 -0.1851 0.0215 0.2624
0.0068 -0.0391 0.2238 -0.0202 -0.0119 0.0162 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(33) 3.8323 0 -0.0101 0.1307 0.0612 0.1168 0.0032 -0.0233 -0.1803 0.0045
0.3207 -0.037 -0.0792 0.1947 -0.0206 0.0248 -0.0171 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(34) 4.0858 0 -0.0133 -0.0206 -0.004 0.1755 0.0071 -0.0523 -0.1914 0.0015
0.2705 0.0138 0.0181 0.2462 0.0075 -0.009 0.0083 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(35) 4.0953 0 -0.0211 -0.0358 0.0062 0.1248 0.0259 0.0217 -0.2186 -0.0189
0.2665 0.0198 0.0051 0.1821 0.0463 0.0136 0.0358 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(36) 4.0907 0 0.0163 0.0486 -0.0236 -0.0802 0.1892 -0.0925 -0.0434 0.0475
0.0771 0.1035 -0.0447 0.1648 -0.12 0.1195 -0.1881 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(37) 4.1081 0 -0.0135 0.0136 0.0531 0.1315 0.0117 -0.0519 -0.1407 0.0179 0.305
0.0066 -0.0137 0.2299 -0.0279 0.0254 0.0038 0 0 0 0 0 0 0 0 0 0.960133 0.876616
0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(38) 3.9238 0 -0.0207 0.0051 -0.0283 0.0668 0.0222 0.0161 -0.2029 -0.0038
0.2491 0.013 0.0263 0.2182 0.0075 0.0115 0.0392 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(39) 4.1059 0 -0.0058 0.0107 0.0465 0.1429 -0.001 -0.0484 -0.1939 0.0163
0.3495 0.0183 -0.0179 0.1912 -0.0092 -0.0055 0.0004 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(40) 4.0818 0 -0.0244 0.0017 -0.0304 0.1617 -0.0066 -0.0579 -0.175 -0.008
0.2438 -0.0107 -0.0135 0.2238 0.0082 0.0109 0.0255 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(41) 4.1202 0 -0.0438 0.0339 -0.0047 0.1117 0.0046 0.0245 -0.2232 0.0217
0.2889 -0.0198 -0.0366 0.2498 -0.0101 0.0298 -0.0125 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(42) 3.9384 0 -0.0178 0.0244 0.0479 0.1231 0.0386 -0.0439 -0.1848 0.0283
0.2243 -0.0097 -0.1286 0.1444 -0.0132 -0.0241 -0.0361 0 0 0 0 0 0 0 0 0
0.959235 0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C(43) 4.045 0 -0.0587 0.0379 -0.0507 -0.0461 0.1172 0.1587 0.0549 -0.0453
0.0102 -0.1043 0.0779 -0.18 -0.0327 -0.0905 -0.2027 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(44) 3.9343 0 0.0709 0.06 0.0498 0.1523 0.0146 -0.0233 -0.1753 0.0049 0.2925
-0.0145 0.0167 0.2094 -0.0431 0.002 0.0347 0 0 0 0 0 0 0 0 0 0.960133 0.876616
0.876616 0.876616 0.876616 0.876616 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4
3.1762
C(45) 4.0239 0 -0.0146 -0.033 0.0252 0.0946 0.0281 -0.002 -0.1642 -0.0146
0.2988 0.0041 -0.065 0.2038 0.0121 0.0111 0.0001 0 0 0 0 0 0 0 0 0 0.959235
0.879691 0.879691 0.879691 0.879691 0.879691 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
C(46) 4.6792 0 -0.2644 -0.018 -0.0912 0 0.0106 -0.0076 -0.109 0.0245 0.4147
-0.0072 -0.0299 0.0282 0.0207 -0.1088 0.065 0 0 0 0 0 0 0 0 0 0.931691 0.94399
0.94399 0.94399 0.94399 0.94399 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
H(1) 0.9905 0 0 0 0.1881 0.0981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(2) 0.9905 0 0 0 0.1881 0.0981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(3) 0.9905 0 0 0 0.1881 0.0981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(4) 0.9905 0 0 0 0.1881 0.0981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(10) 0.9905 0 0 0 0.1881 0.0981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(11) 0.9905 0 0 0 0.1881 0.0981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(12) 0.9905 0 0 0 0.1881 0.0981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(13) 0.9905 0 0 0 0.1881 0.0981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(20) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(21) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(22) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(23) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(24) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(26) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(27) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(28) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(29) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(30) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(32) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(33) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(34) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(35) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(36) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(38) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(39) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(40) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(41) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(42) 0.9316 0 0 0 0.1466 0.1073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(43) 0.97 0 0 0 0.161 0.0406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.087206
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(45) 0.97 0 0 0 0.161 0.0406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.087206
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(46A) 0.6723 0 0 0 0.102 -0.0191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(46B) 0.6723 0 0 0 0.102 -0.0191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(46C) 0.6723 0 0 0 0.102 -0.0191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.087206 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 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_occupancy
_atom_site_symmetry_multiplicity
O(1) 0.244342 0.110865 0.10246 0.011 1 4
O(2) 0.149298 0.11651 0.161637 0.011 1 4
C(1) -0.105507 0.070602 -0.02286 0.013 1 4
C(2) -0.122633 0.034817 -0.111059 0.015 1 4
C(3) -0.032627 0.032849 -0.168417 0.015 1 4
C(4) 0.075985 0.065795 -0.136926 0.013 1 4
C(5) 0.091484 0.103298 -0.050789 0.01 1 4
C(6) 0.207324 0.137782 -0.000186 0.01 1 4
C(7) 0.175992 0.205281 0.018914 0.01 1 4
C(8) 0.233054 0.258021 -0.006092 0.01 1 4
C(9) 0.195444 0.317216 0.025055 0.012 1 4
C(10) 0.253837 0.372552 0.003915 0.016 1 4
C(11) 0.220074 0.429129 0.035505 0.019 1 4
C(12) 0.125637 0.432954 0.090119 0.018 1 4
C(13) 0.067246 0.380286 0.111618 0.015 1 4
C(14) 0.10013 0.321163 0.079769 0.011 1 4
C(15) 0.040722 0.265981 0.104211 0.01 1 4
C(16) 0.079167 0.209338 0.075087 0.01 1 4
C(17) 0.037225 0.145027 0.10222 0.01 1 4
C(18) -0.000015 0.10628 0.005816 0.01 1 4
C(19) 0.315341 0.123123 -0.048335 0.012 1 4
C(20) 0.307907 0.134777 -0.152137 0.015 1 4
C(21) 0.404075 0.119154 -0.198271 0.02 1 4
C(22) 0.509262 0.091284 -0.140989 0.022 1 4
C(23) 0.517182 0.079328 -0.03805 0.021 1 4
C(24) 0.420795 0.09498 0.008272 0.016 1 4
C(25) 0.332035 0.259853 -0.065155 0.011 1 4
C(26) 0.303831 0.279884 -0.16663 0.013 1 4
C(27) 0.394429 0.284729 -0.22299 0.016 1 4
C(28) 0.515089 0.27013 -0.177712 0.017 1 4
C(29) 0.544528 0.251451 -0.075969 0.017 1 4
C(30) 0.453851 0.247065 -0.019415 0.014 1 4
C(31) -0.060874 0.277133 0.158515 0.011 1 4
C(32) -0.042845 0.27383 0.264689 0.013 1 4
C(33) -0.13565 0.290985 0.313762 0.016 1 4
C(34) -0.246981 0.312679 0.257283 0.018 1 4
C(35) -0.26588 0.316054 0.151286 0.018 1 4
C(36) -0.173045 0.298899 0.102318 0.015 1 4
C(37) -0.051993 0.14014 0.172752 0.011 1 4
C(38) -0.013373 0.120574 0.273774 0.014 1 4
C(39) -0.097514 0.113612 0.33635 0.018 1 4
C(40) -0.221162 0.125619 0.298533 0.02 1 4
C(41) -0.260314 0.145452 0.197835 0.018 1 4
C(42) -0.176345 0.152812 0.135815 0.013 1 4
C(43) 0.542072 0.057954 0.48075 0.018 1 4
C(44) 0.474051 0.024238 0.399553 0.018 1 4
C(45) 0.431971 -0.034045 0.420475 0.019 1 4
C(46) 0.447679 0.049589 0.293125 0.035 1 4
H(1) -0.173956 0.069231 0.023313 0.028 1 4
H(2) -0.203948 0.006754 -0.134294 0.03 1 4
H(3) -0.045404 0.00321 -0.234864 0.03 1 4
H(4) 0.147679 0.060053 -0.179143 0.028 1 4
H(10) 0.326177 0.369161 -0.038135 0.028 1 4
H(11) 0.26515 0.470582 0.017397 0.031 1 4
H(12) 0.097978 0.47733 0.114658 0.031 1 4
H(13) -0.005386 0.383 0.153459 0.028 1 4
H(20) 0.22768 0.156926 -0.197564 0.028 1 4
H(21) 0.397072 0.129406 -0.27835 0.032 1 4
H(22) 0.582493 0.078273 -0.178141 0.035 1 4
H(23) 0.597994 0.057789 0.007596 0.032 1 4
H(24) 0.431572 0.083564 0.088319 0.027 1 4
H(26) 0.210389 0.291829 -0.202129 0.028 1 4
H(27) 0.368468 0.30181 -0.3005 0.033 1 4
H(28) 0.584929 0.272838 -0.222409 0.035 1 4
H(29) 0.637977 0.240402 -0.039111 0.033 1 4
H(30) 0.478888 0.233082 0.059845 0.028 1 4
H(32) 0.044031 0.256739 0.307566 0.027 1 4
H(33) -0.118571 0.286517 0.396026 0.032 1 4
H(34) -0.317466 0.325065 0.297859 0.035 1 4
H(35) -0.352679 0.332297 0.106951 0.033 1 4
H(36) -0.187945 0.302056 0.019987 0.028 1 4
H(38) 0.08268 0.111951 0.305221 0.027 1 4
H(39) -0.064268 0.099097 0.414648 0.031 1 4
H(40) -0.28679 0.11919 0.346463 0.034 1 4
H(41) -0.355602 0.155755 0.166043 0.032 1 4
H(42) -0.209457 0.169792 0.058916 0.027 1 4
H(43) 0.572145 0.104027 0.466748 0.031 1 4
H(45) 0.379771 -0.062707 0.360506 0.03 1 4
H(46A) 0.397199 0.091445 0.291079 0.035 1 4
H(46B) 0.394494 0.017222 0.242721 0.034 1 4
H(46C) 0.530514 0.058289 0.269832 0.036 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(2) O(1) C(6) 112.53534186061 1_555 1_555 1_555 yes
O(1) O(2) C(17) 112.06514924751 1_555 1_555 1_555 yes
C(2) C(1) C(18) 119.8509691352 1_555 1_555 1_555 yes
C(2) C(1) H(1) 118.98066447475 1_555 1_555 1_555 yes
C(18) C(1) H(1) 121.15131009292 1_555 1_555 1_555 yes
C(1) C(2) C(3) 120.12419152303 1_555 1_555 1_555 yes
C(1) C(2) H(2) 120.77413689038 1_555 1_555 1_555 yes
C(3) C(2) H(2) 119.05312314389 1_555 1_555 1_555 yes
C(2) C(3) C(4) 120.18878326342 1_555 1_555 1_555 yes
C(2) C(3) H(3) 119.28098731363 1_555 1_555 1_555 yes
C(4) C(3) H(3) 120.41336309422 1_555 1_555 1_555 yes
C(3) C(4) C(5) 119.74046788055 1_555 1_555 1_555 yes
C(3) C(4) H(4) 118.49212948309 1_555 1_555 1_555 yes
C(5) C(4) H(4) 121.72990126248 1_555 1_555 1_555 yes
C(4) C(5) C(6) 126.79810644056 1_555 1_555 1_555 yes
C(4) C(5) C(18) 120.06371290101 1_555 1_555 1_555 yes
C(6) C(5) C(18) 112.71966957436 1_555 1_555 1_555 yes
O(1) C(6) C(5) 105.34366831209 1_555 1_555 1_555 yes
O(1) C(6) C(7) 104.47740326546 1_555 1_555 1_555 yes
O(1) C(6) C(19) 102.96994713327 1_555 1_555 1_555 yes
C(5) C(6) C(7) 109.78619494874 1_555 1_555 1_555 yes
C(5) C(6) C(19) 112.66798710031 1_555 1_555 1_555 yes
C(7) C(6) C(19) 119.96135838679 1_555 1_555 1_555 yes
C(6) C(7) C(8) 127.70212202845 1_555 1_555 1_555 yes
C(6) C(7) C(16) 111.50552934736 1_555 1_555 1_555 yes
C(8) C(7) C(16) 120.68640763111 1_555 1_555 1_555 yes
C(7) C(8) C(9) 119.1541517513 1_555 1_555 1_555 yes
C(7) C(8) C(25) 125.63530056086 1_555 1_555 1_555 yes
C(9) C(8) C(25) 115.20636707076 1_555 1_555 1_555 yes
C(8) C(9) C(10) 121.23484244792 1_555 1_555 1_555 yes
C(8) C(9) C(14) 120.11344027972 1_555 1_555 1_555 yes
C(10) C(9) C(14) 118.63924699008 1_555 1_555 1_555 yes
C(9) C(10) C(11) 121.47028069517 1_555 1_555 1_555 yes
C(9) C(10) H(10) 118.17700831678 1_555 1_555 1_555 yes
C(11) C(10) H(10) 120.35267051253 1_555 1_555 1_555 yes
C(10) C(11) C(12) 119.8224810822 1_555 1_555 1_555 yes
C(10) C(11) H(11) 119.92453550897 1_555 1_555 1_555 yes
C(12) C(11) H(11) 120.24685377172 1_555 1_555 1_555 yes
C(11) C(12) C(13) 120.10248820463 1_555 1_555 1_555 yes
C(11) C(12) H(12) 120.27875592996 1_555 1_555 1_555 yes
C(13) C(12) H(12) 119.61546867994 1_555 1_555 1_555 yes
C(12) C(13) C(14) 121.29376492668 1_555 1_555 1_555 yes
C(12) C(13) H(13) 120.3659397372 1_555 1_555 1_555 yes
C(14) C(13) H(13) 118.34028577665 1_555 1_555 1_555 yes
C(9) C(14) C(13) 118.67122584916 1_555 1_555 1_555 yes
C(9) C(14) C(15) 120.09746177226 1_555 1_555 1_555 yes
C(13) C(14) C(15) 121.21413157538 1_555 1_555 1_555 yes
C(14) C(15) C(16) 119.10503388248 1_555 1_555 1_555 yes
C(14) C(15) C(31) 114.35653928435 1_555 1_555 1_555 yes
C(16) C(15) C(31) 126.5272643106 1_555 1_555 1_555 yes
C(7) C(16) C(15) 120.83053953947 1_555 1_555 1_555 yes
C(7) C(16) C(17) 111.56573532795 1_555 1_555 1_555 yes
C(15) C(16) C(17) 127.4392086983 1_555 1_555 1_555 yes
O(2) C(17) C(16) 103.97426622576 1_555 1_555 1_555 yes
O(2) C(17) C(18) 105.95645329738 1_555 1_555 1_555 yes
O(2) C(17) C(37) 103.33323942969 1_555 1_555 1_555 yes
C(16) C(17) C(18) 109.91601982628 1_555 1_555 1_555 yes
C(16) C(17) C(37) 118.98447477536 1_555 1_555 1_555 yes
C(18) C(17) C(37) 113.17282512295 1_555 1_555 1_555 yes
C(1) C(18) C(5) 119.88641486459 1_555 1_555 1_555 yes
C(1) C(18) C(17) 126.99167392361 1_555 1_555 1_555 yes
C(5) C(18) C(17) 112.75843076334 1_555 1_555 1_555 yes
C(6) C(19) C(20) 120.07499384209 1_555 1_555 1_555 yes
C(6) C(19) C(24) 120.99554092345 1_555 1_555 1_555 yes
C(20) C(19) C(24) 118.84537070137 1_555 1_555 1_555 yes
C(19) C(20) C(21) 120.7145452425 1_555 1_555 1_555 yes
C(19) C(20) H(20) 120.35896980457 1_555 1_555 1_555 yes
C(21) C(20) H(20) 118.91684771919 1_555 1_555 1_555 yes
C(20) C(21) C(22) 120.01904374934 1_555 1_555 1_555 yes
C(20) C(21) H(21) 119.45599292218 1_555 1_555 1_555 yes
C(22) C(21) H(21) 120.5186764719 1_555 1_555 1_555 yes
C(21) C(22) C(23) 119.63787975655 1_555 1_555 1_555 yes
C(21) C(22) H(22) 119.35065313949 1_555 1_555 1_555 yes
C(23) C(22) H(22) 120.9929396159 1_555 1_555 1_555 yes
C(22) C(23) C(24) 120.38075245331 1_555 1_555 1_555 yes
C(22) C(23) H(23) 120.69977788631 1_555 1_555 1_555 yes
C(24) C(23) H(23) 118.91946521345 1_555 1_555 1_555 yes
C(19) C(24) C(23) 120.4002600441 1_555 1_555 1_555 yes
C(19) C(24) H(24) 122.67787725435 1_555 1_555 1_555 yes
C(23) C(24) H(24) 116.912970449 1_555 1_555 1_555 yes
C(8) C(25) C(26) 119.07068247652 1_555 1_555 1_555 yes
C(8) C(25) C(30) 121.71606203312 1_555 1_555 1_555 yes
C(26) C(25) C(30) 118.99345807596 1_555 1_555 1_555 yes
C(25) C(26) C(27) 120.86391130334 1_555 1_555 1_555 yes
C(25) C(26) H(26) 119.84130012107 1_555 1_555 1_555 yes
C(27) C(26) H(26) 119.29479273379 1_555 1_555 1_555 yes
C(26) C(27) C(28) 119.7441267988 1_555 1_555 1_555 yes
C(26) C(27) H(27) 118.05179613414 1_555 1_555 1_555 yes
C(28) C(27) H(27) 122.15178541005 1_555 1_555 1_555 yes
C(27) C(28) C(29) 119.80405170615 1_555 1_555 1_555 yes
C(27) C(28) H(28) 119.50590674128 1_555 1_555 1_555 yes
C(29) C(28) H(28) 120.68478838892 1_555 1_555 1_555 yes
C(28) C(29) C(30) 120.37925584802 1_555 1_555 1_555 yes
C(28) C(29) H(29) 120.93503322265 1_555 1_555 1_555 yes
C(30) C(29) H(29) 118.68420554814 1_555 1_555 1_555 yes
C(25) C(30) C(29) 120.15024999562 1_555 1_555 1_555 yes
C(25) C(30) H(30) 120.64633935533 1_555 1_555 1_555 yes
C(29) C(30) H(30) 119.1985262164 1_555 1_555 1_555 yes
C(15) C(31) C(32) 121.96889999543 1_555 1_555 1_555 yes
C(15) C(31) C(36) 118.63361260417 1_555 1_555 1_555 yes
C(32) C(31) C(36) 118.91943663201 1_555 1_555 1_555 yes
C(31) C(32) C(33) 120.54633157863 1_555 1_555 1_555 yes
C(31) C(32) H(32) 118.45419034801 1_555 1_555 1_555 yes
C(33) C(32) H(32) 120.98661711826 1_555 1_555 1_555 yes
C(32) C(33) C(34) 120.17196230852 1_555 1_555 1_555 yes
C(32) C(33) H(33) 118.06279227486 1_555 1_555 1_555 yes
C(34) C(33) H(33) 121.7631248372 1_555 1_555 1_555 yes
C(33) C(34) C(35) 119.68306054307 1_555 1_555 1_555 yes
C(33) C(34) H(34) 118.17833566463 1_555 1_555 1_555 yes
C(35) C(34) H(34) 122.10917824493 1_555 1_555 1_555 yes
C(34) C(35) C(36) 120.08364656479 1_555 1_555 1_555 yes
C(34) C(35) H(35) 119.98200598026 1_555 1_555 1_555 yes
C(36) C(35) H(35) 119.93333859646 1_555 1_555 1_555 yes
C(31) C(36) C(35) 120.57699072081 1_555 1_555 1_555 yes
C(31) C(36) H(36) 119.66977917684 1_555 1_555 1_555 yes
C(35) C(36) H(36) 119.75133022534 1_555 1_555 1_555 yes
C(17) C(37) C(38) 121.15181023459 1_555 1_555 1_555 yes
C(17) C(37) C(42) 120.07901103295 1_555 1_555 1_555 yes
C(38) C(37) C(42) 118.71439988991 1_555 1_555 1_555 yes
C(37) C(38) C(39) 120.48302156951 1_555 1_555 1_555 yes
C(37) C(38) H(38) 120.35075342302 1_555 1_555 1_555 yes
C(39) C(38) H(38) 119.1402611402 1_555 1_555 1_555 yes
C(38) C(39) C(40) 120.35609870014 1_555 1_555 1_555 yes
C(38) C(39) H(39) 118.57616678628 1_555 1_555 1_555 yes
C(40) C(39) H(39) 121.06593516962 1_555 1_555 1_555 yes
C(39) C(40) C(41) 119.47030409616 1_555 1_555 1_555 yes
C(39) C(40) H(40) 120.40870996689 1_555 1_555 1_555 yes
C(41) C(40) H(40) 120.11778153695 1_555 1_555 1_555 yes
C(40) C(41) C(42) 120.13188091807 1_555 1_555 1_555 yes
C(40) C(41) H(41) 121.55034371968 1_555 1_555 1_555 yes
C(42) C(41) H(41) 118.31658456693 1_555 1_555 1_555 yes
C(37) C(42) C(41) 120.83741990906 1_555 1_555 1_555 yes
C(37) C(42) H(42) 121.0078010971 1_555 1_555 1_555 yes
C(41) C(42) H(42) 118.13402041942 1_555 1_555 1_555 yes
C(44) C(43) H(43) 119.06168224294 1_555 1_555 1_555 yes
C(45) C(43) H(43) 119.89130231257 1_555 1_555 1_555 yes
C(43) C(44) C(45) 117.90302468659 1_555 1_555 1_555 yes
C(43) C(44) C(46) 120.99296237801 1_555 1_555 1_555 yes
C(45) C(44) C(46) 121.10279812738 1_555 1_555 1_555 yes
C(43) C(45) H(45) 117.51926189303 1_555 1_555 1_555 yes
C(44) C(45) H(45) 121.38379622693 1_555 1_555 1_555 yes
C(44) C(46) H(46A) 109.38823045755 1_555 1_555 1_555 yes
C(44) C(46) H(46B) 109.44109078628 1_555 1_555 1_555 yes
C(44) C(46) H(46C) 109.92379906365 1_555 1_555 1_555 yes
H(46A) C(46) H(46B) 108.91208746472 1_555 1_555 1_555 yes
H(46A) C(46) H(46C) 109.48912884739 1_555 1_555 1_555 yes
H(46B) C(46) H(46C) 109.66792580571 1_555 1_555 1_555 yes
C(46) H(46A) H(46B) 35.498814666033 1_555 1_555 1_555 yes
C(46) H(46A) H(46C) 35.065380686198 1_555 1_555 1_555 yes
H(46B) H(46A) H(46C) 59.999577078541 1_555 1_555 1_555 yes
C(46) H(46B) H(46A) 35.589099970347 1_555 1_555 1_555 yes
C(46) H(46B) H(46C) 35.021125619627 1_555 1_555 1_555 yes
H(46A) H(46B) H(46C) 60.000425674281 1_555 1_555 1_555 yes
C(46) H(46C) H(46A) 35.44549256752 1_555 1_555 1_555 yes
C(46) H(46C) H(46B) 35.310950675768 1_555 1_555 1_555 yes
H(46A) H(46C) H(46B) 59.999999348283 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) O(2) 1.4611968097247 1_555 1_555 yes
O(1) C(6) 1.4707648447735 1_555 1_555 yes
O(2) C(17) 1.469972000072 1_555 1_555 yes
C(1) C(2) 1.393079404104 1_555 1_555 yes
C(1) C(18) 1.3941847479574 1_555 1_555 yes
C(1) H(1) 1.0829958916863 1_555 1_555 yes
C(2) C(3) 1.3919833565189 1_555 1_555 yes
C(2) H(2) 1.0830008437076 1_555 1_555 yes
C(3) C(4) 1.3943835500531 1_555 1_555 yes
C(3) H(3) 1.0829925206234 1_555 1_555 yes
C(4) C(5) 1.3927659362787 1_555 1_555 yes
C(4) H(4) 1.0830014139545 1_555 1_555 yes
C(5) C(6) 1.5236620310112 1_555 1_555 yes
C(5) C(18) 1.3998226145565 1_555 1_555 yes
C(6) C(7) 1.5387561351918 1_555 1_555 yes
C(6) C(19) 1.5200335393945 1_555 1_555 yes
C(7) C(8) 1.3850018524281 1_555 1_555 yes
C(7) C(16) 1.4478866071105 1_555 1_555 yes
C(8) C(9) 1.4398319014549 1_555 1_555 yes
C(8) C(25) 1.4929885258665 1_555 1_555 yes
C(9) C(10) 1.4229771929827 1_555 1_555 yes
C(9) C(14) 1.4199294503672 1_555 1_555 yes
C(10) C(11) 1.3764537257996 1_555 1_555 yes
C(10) H(10) 1.0829962068124 1_555 1_555 yes
C(11) C(12) 1.4104237574077 1_555 1_555 yes
C(11) H(11) 1.0830012583914 1_555 1_555 yes
C(12) C(13) 1.3760519627287 1_555 1_555 yes
C(12) H(12) 1.0829933506016 1_555 1_555 yes
C(13) C(14) 1.4238840453489 1_555 1_555 yes
C(13) H(13) 1.0830017658306 1_555 1_555 yes
C(14) C(15) 1.4397370083266 1_555 1_555 yes
C(15) C(16) 1.3845184239656 1_555 1_555 yes
C(15) C(31) 1.4944364404359 1_555 1_555 yes
C(16) C(17) 1.5391289227671 1_555 1_555 yes
C(17) C(18) 1.5232297402913 1_555 1_555 yes
C(17) C(37) 1.5181720904688 1_555 1_555 yes
C(19) C(20) 1.3996913308918 1_555 1_555 yes
C(19) C(24) 1.3987097841227 1_555 1_555 yes
C(20) C(21) 1.3922975153324 1_555 1_555 yes
C(20) H(20) 1.0829943642144 1_555 1_555 yes
C(21) C(22) 1.3972876125432 1_555 1_555 yes
C(21) H(21) 1.0830020829552 1_555 1_555 yes
C(22) C(23) 1.3887167911776 1_555 1_555 yes
C(22) H(22) 1.0829963496684 1_555 1_555 yes
C(23) C(24) 1.3961117133576 1_555 1_555 yes
C(23) H(23) 1.0829971150048 1_555 1_555 yes
C(24) H(24) 1.0829860702436 1_555 1_555 yes
C(25) C(26) 1.3987431287672 1_555 1_555 yes
C(25) C(30) 1.3969697604896 1_555 1_555 yes
C(26) C(27) 1.3914621862419 1_555 1_555 yes
C(26) H(26) 1.0829984427711 1_555 1_555 yes
C(27) C(28) 1.3925448850693 1_555 1_555 yes
C(27) H(27) 1.0829940991897 1_555 1_555 yes
C(28) C(29) 1.3935724994749 1_555 1_555 yes
C(28) H(28) 1.0829976533777 1_555 1_555 yes
C(29) C(30) 1.3933125968547 1_555 1_555 yes
C(29) H(29) 1.083002212872 1_555 1_555 yes
C(30) H(30) 1.082997980035 1_555 1_555 yes
C(31) C(32) 1.3966001454871 1_555 1_555 yes
C(31) C(36) 1.399956104399 1_555 1_555 yes
C(32) C(33) 1.3930121949013 1_555 1_555 yes
C(32) H(32) 1.0830003073723 1_555 1_555 yes
C(33) C(34) 1.3934337205658 1_555 1_555 yes
C(33) H(33) 1.0830023143423 1_555 1_555 yes
C(34) C(35) 1.3936544787112 1_555 1_555 yes
C(34) H(34) 1.0829912614159 1_555 1_555 yes
C(35) C(36) 1.3924070269393 1_555 1_555 yes
C(35) H(35) 1.0830050530718 1_555 1_555 yes
C(36) H(36) 1.0830031685212 1_555 1_555 yes
C(37) C(38) 1.3970400845411 1_555 1_555 yes
C(37) C(42) 1.4000219689687 1_555 1_555 yes
C(38) C(39) 1.3964186520901 1_555 1_555 yes
C(38) H(38) 1.0829936655601 1_555 1_555 yes
C(39) C(40) 1.3917750295048 1_555 1_555 yes
C(39) H(39) 1.0830097151055 1_555 1_555 yes
C(40) C(41) 1.3955110223607 1_555 1_555 yes
C(40) H(40) 1.083004639259 1_555 1_555 yes
C(41) C(42) 1.3902894242925 1_555 1_555 yes
C(41) H(41) 1.0829915440255 1_555 1_555 yes
C(42) H(42) 1.08299315764 1_555 1_555 yes
C(43) C(44) 1.3944174427522 1_555 1_555 yes
C(43) C(45) 1.3939910419346 1_555 3_656 yes
C(43) H(43) 1.0829922309422 1_555 1_555 yes
C(44) C(45) 1.3974610360647 1_555 1_555 yes
C(44) C(46) 1.4987262481807 1_555 1_555 yes
C(45) H(45) 1.0829903128692 1_555 1_555 yes
C(46) H(46A) 1.0658627641076 1_555 1_555 yes
C(46) H(46B) 1.063514512931 1_555 1_555 yes
C(46) H(46C) 1.0559060180378 1_555 1_555 yes
H(46A) H(46B) 1.7326104522311 1_555 1_555 yes
H(46A) H(46C) 1.73261789538 1_555 1_555 yes
H(46B) H(46C) 1.7326030798051 1_555 1_555 yes
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
O(2) O(1) C(6) C(5) -58.432973470205 1_555 1_555 1_555 1_555 yes
O(2) O(1) C(6) C(7) 57.249351747372 1_555 1_555 1_555 1_555 yes
C(6) O(1) O(2) C(17) 2.8521619656302 1_555 1_555 1_555 1_555 yes
O(2) O(1) C(6) C(19) -176.6812727706 1_555 1_555 1_555 1_555 yes
O(1) O(2) C(17) C(16) -60.922304701517 1_555 1_555 1_555 1_555 yes
O(1) O(2) C(17) C(18) 54.942592924654 1_555 1_555 1_555 1_555 yes
O(1) O(2) C(17) C(37) 174.17654937934 1_555 1_555 1_555 1_555 yes
C(18) C(1) C(2) C(3) 2.3988224379733 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(18) C(5) -3.6707158388985 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(18) C(17) -176.22301130315 1_555 1_555 1_555 1_555 yes
C(18) C(1) C(2) H(2) 179.84066360635 1_555 1_555 1_555 1_555 yes
H(1) C(1) C(2) C(3) -176.11623139742 1_555 1_555 1_555 1_555 yes
H(1) C(1) C(2) H(2) 1.325609770951 1_555 1_555 1_555 1_555 yes
H(1) C(1) C(18) C(5) 174.81139880669 1_555 1_555 1_555 1_555 yes
H(1) C(1) C(18) C(17) 2.2591033424388 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) 1.1402044270863 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) H(3) 177.22666672969 1_555 1_555 1_555 1_555 yes
H(2) C(2) C(3) C(4) -176.34549918608 1_555 1_555 1_555 1_555 yes
H(2) C(2) C(3) H(3) -0.25903688347284 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) -3.3892079821333 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) H(4) 174.42223878062 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(4) C(5) -179.43096393305 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(4) H(4) -1.6195171703043 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) 174.11449685266 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(18) 2.1042982501339 1_555 1_555 1_555 1_555 yes
H(4) C(4) C(5) C(6) -3.6239745167876 1_555 1_555 1_555 1_555 yes
H(4) C(4) C(5) C(18) -175.63417311931 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) O(1) -116.65577266419 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) 131.36844443874 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(19) -5.1362893553332 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(18) C(1) 1.4205213773852 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(18) C(17) 174.97418822689 1_555 1_555 1_555 1_555 yes
C(18) C(5) C(6) O(1) 55.850533513583 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(18) C(1) -171.64900761442 1_555 1_555 1_555 1_555 yes
C(18) C(5) C(6) C(7) -56.125253585691 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(18) C(17) 1.9046592350825 1_555 1_555 1_555 1_555 yes
C(18) C(5) C(6) C(19) 167.37001682244 1_555 1_555 1_555 1_555 yes
O(1) C(6) C(7) C(8) 117.11582151412 1_555 1_555 1_555 1_555 yes
O(1) C(6) C(7) C(16) -59.118493389794 1_555 1_555 1_555 1_555 yes
O(1) C(6) C(19) C(20) 171.95320278819 1_555 1_555 1_555 1_555 yes
O(1) C(6) C(19) C(24) -4.6736511880477 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(8) -130.34478007311 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(16) 53.420909225184 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(19) C(20) 58.970165692415 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(19) C(24) -117.65668828382 1_555 1_555 1_555 1_555 yes
C(19) C(6) C(7) C(8) 2.5086930563462 1_555 1_555 1_555 1_555 yes
C(19) C(6) C(7) C(16) -173.72562184757 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(19) C(20) -72.650231588148 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(19) C(24) 110.72291863783 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(9) -175.5386867177 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(25) 5.2431675345449 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(16) C(15) 177.13462048955 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(16) C(17) 1.4627704433003 1_555 1_555 1_555 1_555 yes
C(16) C(7) C(8) C(9) 0.38681812935004 1_555 1_555 1_555 1_555 yes
C(8) C(7) C(16) C(15) 0.5987782735879 1_555 1_555 1_555 1_555 yes
C(8) C(7) C(16) C(17) -175.07307177266 1_555 1_555 1_555 1_555 yes
C(16) C(7) C(8) C(25) -178.83133182061 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) 178.0493310722 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(14) -0.64830251198502 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(25) C(26) 105.4314972228 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(25) C(30) -80.011112890849 1_555 1_555 1_555 1_555 yes
C(25) C(8) C(9) C(10) -2.6529858790817 1_555 1_555 1_555 1_555 yes
C(25) C(8) C(9) C(14) 178.64938473894 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(25) C(26) -73.813846546068 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(25) C(30) 100.7435475425 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(11) -178.53313424388 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) H(10) 1.5435242946213 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(14) C(13) 178.46403552114 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(14) C(15) 0 1_555 1_555 1_555 1_555 yes
C(14) C(9) C(10) C(11) 0.18323120800289 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(14) C(13) -0.26714877194779 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(14) C(15) -178.77765447784 1_555 1_555 1_555 1_555 yes
C(14) C(9) C(10) H(10) -179.7401144557 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(12) 0 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) H(11) -179.09190578716 1_555 1_555 1_555 1_555 yes
H(10) C(10) C(11) C(12) 179.93116475693 1_555 1_555 1_555 1_555 yes
H(10) C(10) C(11) H(11) 0.82979099873832 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(12) C(13) -0.11510864088596 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(12) H(12) -179.45263132222 1_555 1_555 1_555 1_555 yes
H(11) C(11) C(12) C(13) 178.98333134944 1_555 1_555 1_555 1_555 yes
H(11) C(11) C(12) H(12) -0.35419133188272 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) 0 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) H(13) -179.93241836995 1_555 1_555 1_555 1_555 yes
H(12) C(12) C(13) C(14) 179.36612229686 1_555 1_555 1_555 1_555 yes
H(12) C(12) C(13) H(13) -0.59049173633804 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(14) C(9) 0.16892388461142 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(14) C(15) 178.66211885549 1_555 1_555 1_555 1_555 yes
H(13) C(13) C(14) C(9) -179.87361200142 1_555 1_555 1_555 1_555 yes
H(13) C(13) C(14) C(15) -1.3804170305377 1_555 1_555 1_555 1_555 yes
C(9) C(14) C(15) C(16) 1.0145588065136 1_555 1_555 1_555 1_555 yes
C(9) C(14) C(15) C(31) -177.84887217 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(15) C(16) -177.45735968179 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(15) C(31) 3.6792135439085 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(16) C(7) -1.2880530244397 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(16) C(17) 173.64066377243 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(31) C(32) -96.187499459509 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(31) C(36) 75.790410535934 1_555 1_555 1_555 1_555 yes
C(31) C(15) C(16) C(7) 177.42341519499 1_555 1_555 1_555 1_555 yes
C(31) C(15) C(16) C(17) -7.6478722103505 1_555 1_555 1_555 1_555 yes
C(16) C(15) C(31) C(32) 85.048316542 1_555 1_555 1_555 1_555 yes
C(16) C(15) C(31) C(36) -102.97377766477 1_555 1_555 1_555 1_555 yes
C(7) C(16) C(17) O(2) 58.016053674458 1_555 1_555 1_555 1_555 yes
C(7) C(16) C(17) C(18) -55.030126562915 1_555 1_555 1_555 1_555 yes
C(7) C(16) C(17) C(37) 172.19116514985 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) O(2) -117.3024195738 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(18) 129.65140439103 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(37) -3.1273080984099 1_555 1_555 1_555 1_555 yes
O(2) C(17) C(18) C(1) 114.9467941701 1_555 1_555 1_555 1_555 yes
O(2) C(17) C(18) C(5) -58.053053236005 1_555 1_555 1_555 1_555 yes
O(2) C(17) C(37) C(38) 8.4716355320343 1_555 1_555 1_555 1_555 yes
O(2) C(17) C(37) C(42) -168.80182983479 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(18) C(1) -133.29237170247 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(18) C(5) 53.70778509363 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(37) C(38) -106.04759868209 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(37) C(42) 76.678940153294 1_555 1_555 1_555 1_555 yes
C(37) C(17) C(18) C(1) 2.4090958397833 1_555 1_555 1_555 1_555 yes
C(37) C(17) C(18) C(5) -170.59075156632 1_555 1_555 1_555 1_555 yes
C(18) C(17) C(37) C(38) 122.59872344413 1_555 1_555 1_555 1_555 yes
C(18) C(17) C(37) C(42) -54.674741922688 1_555 1_555 1_555 1_555 yes
C(6) C(19) C(20) C(21) -177.23166531877 1_555 1_555 1_555 1_555 yes
C(6) C(19) C(20) H(20) 3.9100971138641 1_555 1_555 1_555 1_555 yes
C(6) C(19) C(24) C(23) 177.19687682716 1_555 1_555 1_555 1_555 yes
C(6) C(19) C(24) H(24) -1.6841376871895 1_555 1_555 1_555 1_555 yes
C(24) C(19) C(20) C(21) -0.53265020098445 1_555 1_555 1_555 1_555 yes
C(20) C(19) C(24) C(23) 0.52933098506249 1_555 1_555 1_555 1_555 yes
C(24) C(19) C(20) H(20) -179.39089197057 1_555 1_555 1_555 1_555 yes
C(20) C(19) C(24) H(24) -178.35168352929 1_555 1_555 1_555 1_555 yes
C(19) C(20) C(21) C(22) 0.27722330333554 1_555 1_555 1_555 1_555 yes
C(19) C(20) C(21) H(21) -178.81519258958 1_555 1_555 1_555 1_555 yes
H(20) C(20) C(21) C(22) 179.15170231837 1_555 1_555 1_555 1_555 yes
H(20) C(20) C(21) H(21) 0 1_555 1_555 1_555 1_555 yes
C(20) C(21) C(22) C(23) 0 1_555 1_555 1_555 1_555 yes
C(20) C(21) C(22) H(22) 178.43881848222 1_555 1_555 1_555 1_555 yes
H(21) C(21) C(22) C(23) 179.0715493489 1_555 1_555 1_555 1_555 yes
H(21) C(21) C(22) H(22) -2.4785369484829 1_555 1_555 1_555 1_555 yes
C(21) C(22) C(23) C(24) 0 1_555 1_555 1_555 1_555 yes
C(21) C(22) C(23) H(23) -179.95625983687 1_555 1_555 1_555 1_555 yes
H(22) C(22) C(23) C(24) -178.41431858741 1_555 1_555 1_555 1_555 yes
H(22) C(22) C(23) H(23) 1.6198817125895 1_555 1_555 1_555 1_555 yes
C(22) C(23) C(24) C(19) -0.27338114766133 1_555 1_555 1_555 1_555 yes
C(22) C(23) C(24) H(24) 178.67035524318 1_555 1_555 1_555 1_555 yes
H(23) C(23) C(24) C(19) 179.69302623515 1_555 1_555 1_555 1_555 yes
H(23) C(23) C(24) H(24) -1.3632415762179 1_555 1_555 1_555 1_555 yes
C(8) C(25) C(26) C(27) 177.29290279968 1_555 1_555 1_555 1_555 yes
C(8) C(25) C(26) H(26) -2.7095295215165 1_555 1_555 1_555 1_555 yes
C(8) C(25) C(30) C(29) -177.60743248678 1_555 1_555 1_555 1_555 yes
C(8) C(25) C(30) H(30) 3.2033277592309 1_555 1_555 1_555 1_555 yes
C(30) C(25) C(26) C(27) 2.5856675378604 1_555 1_555 1_555 1_555 yes
C(26) C(25) C(30) C(29) -3.0459560579663 1_555 1_555 1_555 1_555 yes
C(30) C(25) C(26) H(26) -177.41676478334 1_555 1_555 1_555 1_555 yes
C(26) C(25) C(30) H(30) 177.76480418805 1_555 1_555 1_555 1_555 yes
C(25) C(26) C(27) C(28) -0.70551886273746 1_555 1_555 1_555 1_555 yes
C(25) C(26) C(27) H(27) -178.13246895357 1_555 1_555 1_555 1_555 yes
H(26) C(26) C(27) C(28) 179.2969003427 1_555 1_555 1_555 1_555 yes
H(26) C(26) C(27) H(27) 1.869950251869 1_555 1_555 1_555 1_555 yes
C(26) C(27) C(28) C(29) -0.73029185777083 1_555 1_555 1_555 1_555 yes
C(26) C(27) C(28) H(28) 178.4414318718 1_555 1_555 1_555 1_555 yes
H(27) C(27) C(28) C(29) 176.58753151137 1_555 1_555 1_555 1_555 yes
H(27) C(27) C(28) H(28) -4.2407489612666 1_555 1_555 1_555 1_555 yes
C(27) C(28) C(29) C(30) 0.25516774809283 1_555 1_555 1_555 1_555 yes
C(27) C(28) C(29) H(29) -179.29197480492 1_555 1_555 1_555 1_555 yes
H(28) C(28) C(29) C(30) -178.90661855068 1_555 1_555 1_555 1_555 yes
H(28) C(28) C(29) H(29) 1.5462430985199 1_555 1_555 1_555 1_555 yes
C(28) C(29) C(30) C(25) 1.6577607420464 1_555 1_555 1_555 1_555 yes
C(28) C(29) C(30) H(30) -179.14129194613 1_555 1_555 1_555 1_555 yes
H(29) C(29) C(30) C(25) -178.78502028437 1_555 1_555 1_555 1_555 yes
H(29) C(29) C(30) H(30) 0.41593122965922 1_555 1_555 1_555 1_555 yes
C(15) C(31) C(32) C(33) 172.96538116147 1_555 1_555 1_555 1_555 yes
C(15) C(31) C(32) H(32) -8.3265587029346 1_555 1_555 1_555 1_555 yes
C(15) C(31) C(36) C(35) -173.24243082592 1_555 1_555 1_555 1_555 yes
C(15) C(31) C(36) H(36) 7.2607864547792 1_555 1_555 1_555 1_555 yes
C(36) C(31) C(32) C(33) 1.0096260791604 1_555 1_555 1_555 1_555 yes
C(32) C(31) C(36) C(35) -1.015836135761 1_555 1_555 1_555 1_555 yes
C(36) C(31) C(32) H(32) 179.71769041696 1_555 1_555 1_555 1_555 yes
C(32) C(31) C(36) H(36) 179.48738114494 1_555 1_555 1_555 1_555 yes
C(31) C(32) C(33) C(34) -1.107591496955 1_555 1_555 1_555 1_555 yes
C(31) C(32) C(33) H(33) 178.37148871226 1_555 1_555 1_555 1_555 yes
H(32) C(32) C(33) C(34) -179.78263037547 1_555 1_555 1_555 1_555 yes
H(32) C(32) C(33) H(33) -0.30355016625751 1_555 1_555 1_555 1_555 yes
C(32) C(33) C(34) C(35) 1.1880643470413 1_555 1_555 1_555 1_555 yes
C(32) C(33) C(34) H(34) 179.25678687455 1_555 1_555 1_555 1_555 yes
H(33) C(33) C(34) C(35) -178.27128637211 1_555 1_555 1_555 1_555 yes
H(33) C(33) C(34) H(34) -0.20256384460289 1_555 1_555 1_555 1_555 yes
C(33) C(34) C(35) C(36) -1.1928604747507 1_555 1_555 1_555 1_555 yes
C(33) C(34) C(35) H(35) 179.17351002881 1_555 1_555 1_555 1_555 yes
H(34) C(34) C(35) C(36) -179.18301471526 1_555 1_555 1_555 1_555 yes
H(34) C(34) C(35) H(35) 1.1833557883103 1_555 1_555 1_555 1_555 yes
C(34) C(35) C(36) C(31) 1.1176897983624 1_555 1_555 1_555 1_555 yes
C(34) C(35) C(36) H(36) -179.38593637188 1_555 1_555 1_555 1_555 yes
H(35) C(35) C(36) C(31) -179.24850138422 1_555 1_555 1_555 1_555 yes
H(35) C(35) C(36) H(36) 0.2478766477479 1_555 1_555 1_555 1_555 yes
C(17) C(37) C(38) C(39) -177.06272371534 1_555 1_555 1_555 1_555 yes
C(17) C(37) C(38) H(38) 4.8067187357063 1_555 1_555 1_555 1_555 yes
C(17) C(37) C(42) C(41) 176.60901543581 1_555 1_555 1_555 1_555 yes
C(17) C(37) C(42) H(42) -5.0794570995485 1_555 1_555 1_555 1_555 yes
C(42) C(37) C(38) C(39) 0.2471120986075 1_555 1_555 1_555 1_555 yes
C(38) C(37) C(42) C(41) -0.73048568620463 1_555 1_555 1_555 1_555 yes
C(42) C(37) C(38) H(38) -177.88344965255 1_555 1_555 1_555 1_555 yes
C(38) C(37) C(42) H(42) 177.58104598064 1_555 1_555 1_555 1_555 yes
C(37) C(38) C(39) C(40) 0.52044810967468 1_555 1_555 1_555 1_555 yes
C(37) C(38) C(39) H(39) -178.99621833694 1_555 1_555 1_555 1_555 yes
H(38) C(38) C(39) C(40) 178.67345269319 1_555 1_555 1_555 1_555 yes
H(38) C(38) C(39) H(39) -0.84321375342418 1_555 1_555 1_555 1_555 yes
C(38) C(39) C(40) C(41) -0.80707335946697 1_555 1_555 1_555 1_555 yes
C(38) C(39) C(40) H(40) 178.54210348823 1_555 1_555 1_555 1_555 yes
H(39) C(39) C(40) C(41) 178.69740013506 1_555 1_555 1_555 1_555 yes
H(39) C(39) C(40) H(40) -1.9534272194462 1_555 1_555 1_555 1_555 yes
C(39) C(40) C(41) C(42) 0.32643374108762 1_555 1_555 1_555 1_555 yes
C(39) C(40) C(41) H(41) -179.26913878669 1_555 1_555 1_555 1_555 yes
H(40) C(40) C(41) C(42) -179.02466859057 1_555 1_555 1_555 1_555 yes
H(40) C(40) C(41) H(41) 1.3797630838621 1_555 1_555 1_555 1_555 yes
C(40) C(41) C(42) C(37) 0.44790381216203 1_555 1_555 1_555 1_555 yes
C(40) C(41) C(42) H(42) -177.91102952061 1_555 1_555 1_555 1_555 yes
H(41) C(41) C(42) C(37) -179.94359120827 1_555 1_555 1_555 1_555 yes
H(41) C(41) C(42) H(42) 1.6974796611581 1_555 1_555 1_555 1_555 yes
C(45) C(43) C(44) C(45) 0.47892427115219 3_656 1_555 1_555 1_555 yes
C(45) C(43) C(44) C(46) -179.12373407857 3_656 1_555 1_555 1_555 yes
H(43) C(43) C(44) C(45) -177.34107831897 1_555 1_555 1_555 1_555 yes
H(43) C(43) C(44) C(46) 3.0562675335115 1_555 1_555 1_555 1_555 yes
C(43) C(44) C(45) H(45) -179.13931784535 1_555 1_555 1_555 1_555 yes
C(43) C(44) C(46) H(46A) -60.389095160672 1_555 1_555 1_555 1_555 yes
C(43) C(44) C(46) H(46B) -179.63728473638 1_555 1_555 1_555 1_555 yes
C(43) C(44) C(46) H(46C) 59.860139157753 1_555 1_555 1_555 1_555 yes
C(46) C(44) C(45) H(45) 0.46288168613427 1_555 1_555 1_555 1_555 yes
C(45) C(44) C(46) H(46A) 120.02101199976 1_555 1_555 1_555 1_555 yes
C(45) C(44) C(46) H(46B) 0.77282242404472 1_555 1_555 1_555 1_555 yes
C(45) C(44) C(46) H(46C) -119.72975788403 1_555 1_555 1_555 1_555 yes
C(43) C(45) C(44) C(43) -0.4792909854412 3_656 1_555 1_555 1_555 yes
C(43) C(45) C(44) C(46) 179.12290854604 3_656 1_555 1_555 1_555 yes
C(44) C(46) H(46A) H(46B) -119.57454461512 1_555 1_555 1_555 1_555 yes
C(44) C(46) H(46A) H(46C) 120.51479291263 1_555 1_555 1_555 1_555 yes
C(44) C(46) H(46B) H(46A) 119.5416935292 1_555 1_555 1_555 1_555 yes
C(44) C(46) H(46B) H(46C) -120.65843265384 1_555 1_555 1_555 1_555 yes
C(44) C(46) H(46C) H(46A) -120.18809858145 1_555 1_555 1_555 1_555 yes
C(44) C(46) H(46C) H(46B) 120.36543949357 1_555 1_555 1_555 1_555 yes
H(46B) C(46) H(46A) H(46C) -119.91066667446 1_555 1_555 1_555 1_555 yes
H(46A) C(46) H(46B) H(46C) 119.79987801917 1_555 1_555 1_555 1_555 yes
H(46C) C(46) H(46A) H(46B) 119.91066667446 1_555 1_555 1_555 1_555 yes
H(46A) C(46) H(46C) H(46B) -119.4464661272 1_555 1_555 1_555 1_555 yes
H(46C) C(46) H(46B) H(46A) -119.79987801917 1_555 1_555 1_555 1_555 yes
H(46B) C(46) H(46C) H(46A) 119.4464661272 1_555 1_555 1_555 1_555 yes
C(46) H(46A) H(46B) H(46C) -35.101714389262 1_555 1_555 1_555 1_555 yes
C(46) H(46A) H(46C) H(46B) 35.535736282456 1_555 1_555 1_555 1_555 yes
H(46C) H(46A) H(46B) C(46) 35.101714389262 1_555 1_555 1_555 1_555 yes
H(46B) H(46A) H(46C) C(46) -35.535736282456 1_555 1_555 1_555 1_555 yes
C(46) H(46B) H(46C) H(46A) -35.671402272751 1_555 1_555 1_555 1_555 yes
H(46A) H(46B) H(46C) C(46) 35.671402272751 1_555 1_555 1_555 1_555 yes
