#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/72/1507225.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_1507225
loop_
_publ_author_name
'Overgaard, Jacob'
'Waller, Mark P.'
'Platts, James A.'
'Hibbs, David E.'
_publ_section_title
;
 Influence of Crystal Effects on Molecular Charge Densities in a Study of
 9-Ethynyl-9-fluorenol
;
_journal_issue                   50
_journal_name_full               'The Journal of Physical Chemistry A'
_journal_page_first              11201
_journal_paper_doi               10.1021/jp036269x
_journal_volume                  107
_journal_year                    2003
_chemical_formula_moiety         'C15 H10 O'
_chemical_formula_sum            'C15 H10 O'
_chemical_formula_weight         416.49
_chemical_name_systematic
;
9-ethynylfluoren-9-ol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 124.742(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   28.0503(10)
_cell_length_b                   8.5232(3)
_cell_length_c                   22.6161(8)
_cell_measurement_reflns_used    10271
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.30
_cell_measurement_theta_min      2.19
_cell_volume                     4443.1(3)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            81996
_diffrn_reflns_theta_full        47.7
_diffrn_reflns_theta_max         47.7
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.096(17)
_refine_ls_extinction_method     isotropic
_refine_ls_goodness_of_fit_ref   1.90
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         15049
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.90
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[σ²(Fo²)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.024
_reflns_number_gt                15049
_reflns_number_total             20334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp036269xsi20030803_083841.cif
_cod_data_source_block           flu1
_cod_original_cell_volume        4443.1(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1507225
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2-Y,-Z
7 1/2-X,1/2+Y,1/2-Z
8 1/2+X,1/2-Y,1/2+Z
loop_
_atom_local_axes_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
O(1) H(1) Z O(1) C(3) Y
O(1A) H(1A) Z O(1A) C(3A) Y
C(1) C(2) Z C(1) O(1) Y
C(2) C(1) Z C(2) C(3) Y
C(3) O(1) Z C(3) C(2) Y
C(4) C(5) X C(4) C(9) Y
C(5) C(4) X C(5) C(6) Y
C(6) C(5) X C(6) C(7) Y
C(7) C(6) X C(7) C(8) Y
C(8) C(7) X C(8) C(9) Y
C(9) C(8) X C(9) C(4) Y
C(10) C(11) X C(10) C(15) Y
C(11) C(12) X C(11) C(10) Y
C(12) C(13) X C(12) C(11) Y
C(13) C(14) X C(13) C(12) Y
C(14) C(15) X C(14) C(13) Y
C(15) C(14) X C(15) C(10) Y
C(1A) C(2A) Z C(1A) O(1A) Y
C(2A) C(1A) Z C(2A) C(3A) Y
C(3A) O(1A) Z C(3A) C(2A) Y
C(4A) C(5A) X C(4A) C(9A) Y
C(5A) C(4A) X C(5A) C(6A) Y
C(6A) C(5A) X C(6A) C(7A) Y
C(7A) C(6A) X C(7A) C(8A) Y
C(8A) C(7A) X C(8A) C(9A) Y
C(9A) C(8A) X C(9A) C(4A) Y
C(10A) C(11A) X C(10A) C(15A) Y
C(11A) C(12A) X C(11A) C(10A) Y
C(12A) C(13A) X C(12A) C(11A) Y
C(13A) C(14A) X C(13A) C(12A) Y
C(14A) C(15A) X C(14A) C(13A) Y
C(15A) C(14A) X C(15A) C(10A) Y
H(1O) O(1) Z H(1) C(3) Y
H(1) C(1) Z H(1) C(2) Y
H(5) C(5) Z H(5) C(4) Y
H(6) C(6) Z H(6) C(7) Y
H(7) C(7) Z H(7) C(6) Y
H(8) C(8) Z H(8) C(9) 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(14) C(14) Z H(14) C(15) Y
H(1OA) O(1A) Z H(1A) C(3A) Y
H(1A) C(1A) Z H(1A) C(2A) Y
H(5A) C(5A) Z H(5A) C(4A) Y
H(6A) C(6A) Z H(6A) C(7A) Y
H(7A) C(7A) Z H(7A) C(8A) Y
H(8A) C(8A) Z H(8A) C(7A) Y
H(11A) C(11A) Z H(11A) C(10A) Y
H(12A) C(12A) Z H(12A) C(13A) Y
H(13A) C(13A) Z H(13A) C(12A) Y
H(14A) C(14A) Z H(14A) C(15A) Y
loop_
_atom_rho_multipole_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_prime
_atom_rho_multipole_kappa_dprime0
_atom_rho_multipole_kappa_dprime1
_atom_rho_multipole_kappa_dprime2
_atom_rho_multipole_kappa_dprime3
_atom_rho_multipole_kappa_dprime4
O(1) 6.90(2) 0.00 -0.036(10) -0.045(9) -0.042(9) 0.012(10) -0.018(10) -0.067(7)
0.035(8) 0.002(10) -0.047(7) 0.037(7) 0.048(6) -0.051(6) 0.061(7) 0.029(6)
-0.059(6) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9753(16) 0.97 0.97
0.97 0.97 0.97
O(1A) 6.86(2) 0.00 -0.085(10) -0.031(10) -0.025(9) -0.006(10) -0.018(9)
-0.065(8) 0.045(9) 0.042(11) -0.057(7) 0.036(6) 0.019(6) -0.068(7) 0.085(7)
0.036(7) -0.017(7) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9753(16) 0.97
0.97 0.97 0.97 0.97
C(1) 4.21(3) 0.00 -0.019(12) -0.042(11) 0.12(2) 0.385(13) 0.036(13) -0.002(12)
0.022(11) -0.033(10) -0.080(15) 0.033(12) -0.042(12) 0.007(11) 0.007(11)
-0.028(10) 0.015(10) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.055(3) 0.97
0.97 0.97 0.97 0.97
C(2) 4.18(3) 0.00 -0.022(11) 0.027(11) 0.070(18) 0.272(12) -0.029(11) 0.008(11)
0.001(9) -0.010(9) -0.084(14) -0.032(12) 0.020(12) -0.003(10) 0.010(10)
0.004(9) 0.014(9) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.055(3) 0.97
0.97 0.97 0.97 0.97
C(3) 3.96(4) 0.00 0.001(10) -0.014(10) -0.109(9) -0.078(8) -0.006(8) 0.017(9)
-0.017(9) 0.011(9) 0.285(11) -0.014(9) 0.012(9) 0.021(9) 0.007(9) -0.016(10)
-0.212(10) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.051(4) 0.97 0.97 0.97
0.97 0.97
C(4) 4.05(3) 0.00 0.029(11) -0.011(11) 0.00 -0.170(9) 0.00 0.00 0.053(9)
-0.027(9) 0.00 -0.001(9) 0.009(9) 0.00 0.00 0.254(11) -0.005(11) 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 1.054(3) 0.97 0.97 0.97 0.97 0.97
C(5) 4.13(2) 0.00 -0.002(12) -0.069(11) 0.00 -0.210(10) 0.00 0.00 -0.011(9)
-0.002(10) 0.00 0.011(10) 0.043(10) 0.00 0.00 0.270(11) -0.019(11) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.041(2) 0.97 0.97 0.97 0.97 0.97
C(6) 4.06(2) 0.00 0.092(13) -0.084(12) 0.00 -0.224(10) 0.00 0.00 0.008(10)
-0.007(11) 0.00 0.013(10) 0.023(10) 0.00 0.00 0.240(11) -0.022(12) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0473(19) 0.97 0.97 0.97 0.97 0.97
C(7) 4.06(2) 0.00 0.104(14) -0.038(12) 0.00 -0.235(11) 0.00 0.00 0.025(11)
0.006(11) 0.00 -0.044(11) 0.042(10) 0.00 0.00 0.330(12) -0.018(12) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0473(19) 0.97 0.97 0.97 0.97 0.97
C(8) 4.24(3) 0.00 0.061(12) 0.021(11) 0.00 -0.219(10) 0.00 0.00 -0.016(10)
0.012(10) 0.00 -0.033(10) 0.021(9) 0.00 0.00 0.260(11) 0.021(11) 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 1.041(2) 0.97 0.97 0.97 0.97 0.97
C(9) 4.01(3) 0.00 -0.022(11) 0.062(11) 0.00 -0.193(9) 0.00 0.00 0.042(9)
-0.027(9) 0.00 0.018(9) 0.001(9) 0.00 0.00 0.265(11) -0.055(11) 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 1.054(3) 0.97 0.97 0.97 0.97 0.97
C(10) 3.97(3) 0.00 -0.016(12) 0.032(11) 0.00 -0.186(9) 0.00 0.00 0.004(9)
-0.001(9) 0.00 0.012(10) -0.007(9) 0.00 0.00 0.266(11) -0.048(12) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.054(3) 0.97 0.97 0.97 0.97 0.97
C(11) 4.21(3) 0.00 -0.051(12) 0.015(11) 0.00 -0.180(10) 0.00 0.00 -0.005(10)
-0.011(10) 0.00 0.031(10) 0.015(10) 0.00 0.00 0.277(11) -0.003(11) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.041(2) 0.97 0.97 0.97 0.97 0.97
C(12) 4.10(2) 0.00 -0.029(14) 0.009(12) 0.00 -0.225(11) 0.00 0.00 0.009(11)
-0.010(11) 0.00 0.031(12) 0.002(10) 0.00 0.00 0.302(12) 0.015(12) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0473(19) 0.97 0.97 0.97 0.97 0.97
C(13) 4.10(2) 0.00 -0.061(14) 0.005(13) 0.00 -0.202(12) 0.00 0.00 -0.001(11)
0.005(11) 0.00 0.028(11) -0.022(11) 0.00 0.00 0.257(12) -0.014(12) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0473(19) 0.97 0.97 0.97 0.97 0.97
C(14) 4.21(3) 0.00 -0.029(12) 0.031(12) 0.00 -0.242(10) 0.00 0.00 -0.001(10)
-0.004(11) 0.00 0.020(10) -0.014(10) 0.00 0.00 0.305(11) -0.029(11) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.041(2) 0.97 0.97 0.97 0.97 0.97
C(15) 4.03(3) 0.00 -0.004(11) 0.030(11) 0.00 -0.176(9) 0.00 0.00 0.033(9)
-0.035(9) 0.00 0.017(9) 0.019(9) 0.00 0.00 0.292(11) -0.019(11) 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 1.054(3) 0.97 0.97 0.97 0.97 0.97
C(1A) 4.28(3) 0.00 -0.065(11) 0.016(11) 0.117(18) 0.357(12) 0.020(11)
-0.028(12) -0.011(10) 0.016(10) -0.046(14) -0.021(11) 0.007(11) 0.028(10)
0.004(10) 0.008(9) -0.003(9) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
1.0473(19) 0.97 0.97 0.97 0.97 0.97
C(2A) 4.14(3) 0.00 -0.018(11) 0.015(11) 0.088(17) 0.248(11) 0.005(11)
-0.008(11) -0.021(9) 0.033(9) -0.080(13) 0.015(12) 0.025(12) 0.001(10)
0.022(10) 0.006(8) -0.004(8) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
1.0473(19) 0.97 0.97 0.97 0.97 0.97
C(3A) 3.96(2) 0.00 0.013(10) -0.010(10) -0.107(9) -0.045(8) 0.007(8) 0.038(9)
-0.012(9) -0.002(8) 0.308(11) -0.026(9) 0.012(10) 0.006(9) -0.035(10) 0.019(9)
-0.226(10) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0473(19) 0.97 0.97
0.97 0.97 0.97
C(4A) 4.03(3) 0.00 -0.047(13) 0.013(11) 0.00 -0.193(10) 0.00 0.00 0.023(11)
-0.049(9) 0.00 0.038(10) 0.022(9) 0.00 0.00 0.244(11) -0.043(12) 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 1.054(3) 0.97 0.97 0.97 0.97 0.97
C(5A) 4.23(3) 0.00 0.115(13) 0.075(13) 0.00 -0.264(12) 0.00 0.00 -0.022(12)
0.034(11) 0.00 -0.008(11) 0.032(11) 0.00 0.00 0.268(12) 0.035(12) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.041(2) 0.97 0.97 0.97 0.97 0.97
C(6A) 4.07(3) 0.00 -0.059(16) 0.146(17) 0.00 -0.228(14) 0.00 0.00 0.007(12)
0.001(14) 0.00 -0.026(13) 0.030(13) 0.00 0.00 0.223(14) -0.128(15) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0473(19) 0.97 0.97 0.97 0.97 0.97
C(7A) 4.08(3) 0.00 -0.09(2) 0.112(16) 0.00 -0.230(15) 0.00 0.00 0.016(16)
-0.057(15) 0.00 0.053(15) -0.063(13) 0.00 0.00 0.337(16) 0.072(17) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0473(19) 0.97 0.97 0.97 0.97 0.97
C(8A) 4.05(3) 0.00 -0.106(18) 0.038(13) 0.00 -0.203(12) 0.00 0.00 -0.005(13)
0.000(13) 0.00 0.111(13) 0.003(11) 0.00 0.00 0.157(14) -0.020(15) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.041(2) 0.97 0.97 0.97 0.97 0.97
C(9A) 4.06(3) 0.00 -0.064(13) -0.077(13) 0.00 -0.209(10) 0.00 0.00 0.018(11)
0.011(10) 0.00 0.060(10) 0.069(10) 0.00 0.00 0.354(12) -0.049(14) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.054(3) 0.97 0.97 0.97 0.97 0.97
C(10A) 3.97(3) 0.00 0.029(13) 0.185(14) 0.00 -0.191(10) 0.00 0.00 0.060(11)
-0.009(11) 0.00 -0.007(10) -0.040(11) 0.00 0.00 0.211(13) -0.069(15) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.054(3) 0.97 0.97 0.97 0.97 0.97
C(11A) 4.30(3) 0.00 0.18(2) -0.020(14) 0.00 -0.238(12) 0.00 0.00 0.005(14)
-0.085(15) 0.00 -0.098(14) 0.042(11) 0.00 0.00 0.332(15) 0.054(16) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.041(2) 0.97 0.97 0.97 0.97 0.97
C(12A) 3.98(3) 0.00 0.11(3) -0.085(17) 0.00 -0.231(14) 0.00 0.00 -0.013(19)
0.031(19) 0.00 -0.072(17) 0.107(12) 0.00 0.00 0.211(19) -0.13(2) 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 1.0473(19) 0.97 0.97 0.97 0.97 0.97
C(13A) 4.08(3) 0.00 -0.002(19) 0.01(2) 0.00 -0.214(13) 0.00 0.00 -0.026(17)
0.012(16) 0.00 0.050(13) 0.065(14) 0.00 0.00 0.319(18) 0.071(19) 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 1.0473(19) 0.97 0.97 0.97 0.97 0.97
C(14A) 4.15(3) 0.00 -0.050(13) 0.026(15) 0.00 -0.216(11) 0.00 0.00 0.030(12)
0.033(14) 0.00 0.025(11) 0.006(12) 0.00 0.00 0.284(14) -0.065(14) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.041(2) 0.97 0.97 0.97 0.97 0.97
C(15A) 4.08(3) 0.00 0.042(13) 0.060(13) 0.00 -0.192(10) 0.00 0.00 0.084(10)
-0.007(10) 0.00 -0.021(10) 0.032(10) 0.00 0.00 0.265(12) -0.023(13) 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.054(3) 0.97 0.97 0.97 0.97 0.97
H(1O) 0.653(12) 0.00 0.00 0.00 0.156(10) 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20
1.20 1.20 1.20 1.20
H(1) 0.692(14) 0.00 0.00 0.00 0.138(11) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20
1.20 1.20 1.20
H(5) 0.778(5) 0.00 0.00 0.00 0.114(4) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20
1.20 1.20 1.20
H(6) 0.78 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20
1.20
H(7) 0.78 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20
1.20
H(8) 0.78 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20
1.20
H(11) 0.78 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20
1.20 1.20
H(12) 0.78 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20
1.20 1.20
H(13) 0.78 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20
1.20 1.20
H(14) 0.78 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20
1.20 1.20
H(1OA) 0.697(13) 0.00 0.00 0.00 0.094(11) 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20
1.20 1.20 1.20 1.20
H(1A) 0.664(13) 0.00 0.00 0.00 0.163(10) 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20
1.20 1.20 1.20 1.20
H(5A) 0.791(6) 0.00 0.00 0.00 0.139(5) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20
1.20 1.20 1.20
H(6A) 0.79 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20
1.20 1.20
H(7A) 0.79 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20
1.20 1.20
H(8A) 0.79 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20
1.20 1.20
H(11A) 0.79 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20
1.20 1.20
H(12A) 0.79 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20
1.20 1.20
H(13A) 0.79 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20
1.20 1.20
H(14A) 0.79 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20
1.20 1.20
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O(1) 0.06485(2) 0.75155(6) 0.35203(2) 1.0000 0.020
O(1A) 0.05228(2) 0.68841(6) 0.22295(2) 1.0000 0.022
C(1) 0.20339(2) 0.90201(6) 0.43077(2) 1.0000 0.029
C(2) 0.16377(2) 0.83457(5) 0.42651(2) 1.0000 0.020
C(3) 0.11757(1) 0.74311(4) 0.42278(2) 1.0000 0.016
C(4) 0.10589(1) 0.79883(4) 0.47755(2) 1.0000 0.017
C(5) 0.08466(1) 0.94286(4) 0.48096(2) 1.0000 0.022
C(6) 0.07612(1) 0.96710(5) 0.53563(2) 1.0000 0.026
C(7) 0.08940(1) 0.84936(6) 0.58587(2) 1.0000 0.026
C(8) 0.11151(1) 0.70516(5) 0.58277(2) 1.0000 0.023
C(9) 0.11911(1) 0.68027(4) 0.52779(2) 1.0000 0.017
C(10) 0.13882(1) 0.54068(4) 0.50931(2) 1.0000 0.018
C(11) 0.15598(1) 0.39257(5) 0.54112(2) 1.0000 0.025
C(12) 0.17172(2) 0.27999(5) 0.51006(2) 1.0000 0.029
C(13) 0.17055(2) 0.31506(5) 0.44889(2) 1.0000 0.031
C(14) 0.15398(1) 0.46413(5) 0.41762(2) 1.0000 0.026
C(15) 0.13791(1) 0.57468(4) 0.44796(2) 1.0000 0.018
C(1A) 0.02881(2) 0.64735(5) 0.05569(2) 1.0000 0.024
C(2A) 0.04861(2) 0.62093(4) 0.11800(2) 1.0000 0.019
C(3A) 0.07370(1) 0.58345(4) 0.19381(2) 1.0000 0.017
C(4A) 0.13978(1) 0.59422(5) 0.23878(2) 1.0000 0.019
C(5A) 0.17365(2) 0.72552(6) 0.25123(2) 1.0000 0.027
C(6A) 0.23399(2) 0.70882(9) 0.29530(3) 1.0000 0.038
C(7A) 0.25924(2) 0.56314(11) 0.32514(2) 1.0000 0.041
C(8A) 0.22488(2) 0.43096(8) 0.31159(2) 1.0000 0.034
C(9A) 0.16479(2) 0.44812(5) 0.26844(2) 1.0000 0.023
C(10A) 0.11828(2) 0.33420(5) 0.24688(2) 1.0000 0.027
C(11A) 0.12076(4) 0.17656(6) 0.26402(3) 1.0000 0.044
C(12A) 0.06876(5) 0.09560(7) 0.23575(4) 1.0000 0.058
C(13A) 0.01499(4) 0.17231(8) 0.19076(3) 1.0000 0.053
C(14A) 0.01247(2) 0.33120(7) 0.17366(2) 1.0000 0.035
C(15A) 0.06445(2) 0.41056(5) 0.20261(2) 1.0000 0.023
H(1O) 0.07247 0.72025 0.31632 1.0000 0.027
H(1) 0.23905 0.96246 0.43467 1.0000 0.030
H(5) 0.07490 1.03452 0.44242 1.0000 0.023
H(6) 0.05906 1.07827 0.53894 1.0000 0.027
H(7) 0.08229 0.87050 0.62750 1.0000 0.028
H(8) 0.12259 0.61492 0.62236 1.0000 0.025
H(11) 0.15730 0.36511 0.58879 1.0000 0.026
H(12) 0.18493 0.16412 0.53372 1.0000 0.029
H(13) 0.18261 0.22589 0.42558 1.0000 0.031
H(14) 0.15371 0.49227 0.37074 1.0000 0.027
H(1OA) 0.01018 0.70131 0.18825 1.0000 0.030
H(1A) 0.01085 0.67077 -0.00037 1.0000 0.024
H(5A) 0.15397 0.83797 0.22757 1.0000 0.028
H(6A) 0.26180 0.80895 0.30687 1.0000 0.040
H(7A) 0.30600 0.55124 0.35934 1.0000 0.044
H(8A) 0.24462 0.31789 0.33407 1.0000 0.036
H(11A) 0.16181 0.11641 0.29840 1.0000 0.046
H(12A) 0.06880 -0.02724 0.24802 1.0000 0.061
H(13A) -0.02465 0.10653 0.16953 1.0000 0.058
H(14A) -0.02885 0.38968 0.13865 1.0000 0.039
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C(3) O(1) H(1O) 109.53(4) 1_555 1_555 1_555 yes
C(3A) O(1A) H(1OA) 109.34(3) 1_555 1_555 1_555 yes
C(2) C(1) H(1) 179.89(5) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 176.40(4) 1_555 1_555 1_555 yes
O(1) C(3) C(2) 110.59(3) 1_555 1_555 1_555 yes
O(1) C(3) C(4) 109.16(3) 1_555 1_555 1_555 yes
O(1) C(3) C(15) 113.03(3) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 112.19(3) 1_555 1_555 1_555 yes
C(2) C(3) C(15) 110.24(3) 1_555 1_555 1_555 yes
C(4) C(3) C(15) 101.35(3) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 128.21(3) 1_555 1_555 1_555 yes
C(3) C(4) C(9) 110.68(3) 1_555 1_555 1_555 yes
C(5) C(4) C(9) 121.11(3) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 118.31(4) 1_555 1_555 1_555 yes
C(4) C(5) H(5) 120.93(4) 1_555 1_555 1_555 yes
C(6) C(5) H(5) 120.76(4) 1_555 1_555 1_555 yes
C(5) C(6) C(7) 120.70(4) 1_555 1_555 1_555 yes
C(5) C(6) H(6) 119.60(4) 1_555 1_555 1_555 yes
C(7) C(6) H(6) 119.70(4) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 120.75(4) 1_555 1_555 1_555 yes
C(6) C(7) H(7) 119.43(4) 1_555 1_555 1_555 yes
C(8) C(7) H(7) 119.81(4) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 118.51(4) 1_555 1_555 1_555 yes
C(7) C(8) H(8) 120.66(4) 1_555 1_555 1_555 yes
C(9) C(8) H(8) 120.82(4) 1_555 1_555 1_555 yes
C(4) C(9) C(8) 120.60(3) 1_555 1_555 1_555 yes
C(4) C(9) C(10) 108.76(3) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 130.63(3) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 131.38(3) 1_555 1_555 1_555 yes
C(9) C(10) C(15) 108.43(3) 1_555 1_555 1_555 yes
C(11) C(10) C(15) 120.19(3) 1_555 1_555 1_555 yes
C(10) C(11) C(12) 118.42(4) 1_555 1_555 1_555 yes
C(10) C(11) H(11) 120.96(4) 1_555 1_555 1_555 yes
C(12) C(11) H(11) 120.62(4) 1_555 1_555 1_555 yes
C(11) C(12) C(13) 120.90(4) 1_555 1_555 1_555 yes
C(11) C(12) H(12) 119.59(5) 1_555 1_555 1_555 yes
C(13) C(12) H(12) 119.51(5) 1_555 1_555 1_555 yes
C(12) C(13) C(14) 120.56(4) 1_555 1_555 1_555 yes
C(12) C(13) H(13) 119.61(4) 1_555 1_555 1_555 yes
C(14) C(13) H(13) 119.83(5) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 118.45(4) 1_555 1_555 1_555 yes
C(13) C(14) H(14) 120.74(4) 1_555 1_555 1_555 yes
C(15) C(14) H(14) 120.82(4) 1_555 1_555 1_555 yes
C(3) C(15) C(10) 110.77(3) 1_555 1_555 1_555 yes
C(3) C(15) C(14) 127.75(3) 1_555 1_555 1_555 yes
C(10) C(15) C(14) 121.48(3) 1_555 1_555 1_555 yes
C(2A) C(1A) H(1A) 179.73(5) 1_555 1_555 1_555 yes
C(1A) C(2A) C(3A) 177.92(4) 1_555 1_555 1_555 yes
O(1A) C(3A) C(2A) 110.72(3) 1_555 1_555 1_555 yes
O(1A) C(3A) C(4A) 108.95(3) 1_555 1_555 1_555 yes
O(1A) C(3A) C(15A) 113.30(3) 1_555 1_555 1_555 yes
C(2A) C(3A) C(4A) 110.90(3) 1_555 1_555 1_555 yes
C(2A) C(3A) C(15A) 110.93(3) 1_555 1_555 1_555 yes
C(4A) C(3A) C(15A) 101.71(3) 1_555 1_555 1_555 yes
C(3A) C(4A) C(5A) 127.89(4) 1_555 1_555 1_555 yes
C(3A) C(4A) C(9A) 110.66(3) 1_555 1_555 1_555 yes
C(5A) C(4A) C(9A) 121.45(4) 1_555 1_555 1_555 yes
C(4A) C(5A) C(6A) 118.21(5) 1_555 1_555 1_555 yes
C(4A) C(5A) H(5A) 121.05(4) 1_555 1_555 1_555 yes
C(6A) C(5A) H(5A) 120.75(5) 1_555 1_555 1_555 yes
C(5A) C(6A) C(7A) 120.59(5) 1_555 1_555 1_555 yes
C(5A) C(6A) H(6A) 120.30(7) 1_555 1_555 1_555 yes
C(7A) C(6A) H(6A) 119.11(6) 1_555 1_555 1_555 yes
C(6A) C(7A) C(8A) 120.91(5) 1_555 1_555 1_555 yes
C(6A) C(7A) H(7A) 120.14(8) 1_555 1_555 1_555 yes
C(8A) C(7A) H(7A) 118.95(8) 1_555 1_555 1_555 yes
C(7A) C(8A) C(9A) 118.46(5) 1_555 1_555 1_555 yes
C(7A) C(8A) H(8A) 120.67(5) 1_555 1_555 1_555 yes
C(9A) C(8A) H(8A) 120.87(6) 1_555 1_555 1_555 yes
C(4A) C(9A) C(8A) 120.37(5) 1_555 1_555 1_555 yes
C(4A) C(9A) C(10A) 108.74(4) 1_555 1_555 1_555 yes
C(8A) C(9A) C(10A) 130.88(5) 1_555 1_555 1_555 yes
C(9A) C(10A) C(11A) 130.76(5) 1_555 1_555 1_555 yes
C(9A) C(10A) C(15A) 108.67(4) 1_555 1_555 1_555 yes
C(11A) C(10A) C(15A) 120.56(5) 1_555 1_555 1_555 yes
C(10A) C(11A) C(12A) 118.49(7) 1_555 1_555 1_555 yes
C(10A) C(11A) H(11A) 121.46(7) 1_555 1_555 1_555 yes
C(12A) C(11A) H(11A) 120.05(6) 1_555 1_555 1_555 yes
C(11A) C(12A) C(13A) 120.66(5) 1_555 1_555 1_555 yes
C(11A) C(12A) H(12A) 120.80(10) 1_555 1_555 1_555 yes
C(13A) C(12A) H(12A) 118.54(9) 1_555 1_555 1_555 yes
C(12A) C(13A) C(14A) 120.86(6) 1_555 1_555 1_555 yes
C(12A) C(13A) H(13A) 119.05(7) 1_555 1_555 1_555 yes
C(14A) C(13A) H(13A) 120.08(9) 1_555 1_555 1_555 yes
C(13A) C(14A) C(15A) 117.88(6) 1_555 1_555 1_555 yes
C(13A) C(14A) H(14A) 120.80(5) 1_555 1_555 1_555 yes
C(15A) C(14A) H(14A) 121.32(5) 1_555 1_555 1_555 yes
C(3A) C(15A) C(10A) 110.20(3) 1_555 1_555 1_555 yes
C(3A) C(15A) C(14A) 128.27(4) 1_555 1_555 1_555 yes
C(10A) C(15A) C(14A) 121.53(4) 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) C(3) 1.4337(5) 1_555 1_555 yes
O(1) H(1O) 0.9830(4) 1_555 1_555 yes
O(1A) C(3A) 1.4309(5) 1_555 1_555 yes
O(1A) H(1OA) 0.9830(4) 1_555 1_555 yes
C(1) C(2) 1.2054(5) 1_555 1_555 yes
C(1) H(1) 1.0830(5) 1_555 1_555 yes
C(2) C(3) 1.4730(5) 1_555 1_555 yes
C(3) C(4) 1.5265(4) 1_555 1_555 yes
C(3) C(15) 1.5298(5) 1_555 1_555 yes
C(4) C(5) 1.3856(5) 1_555 1_555 yes
C(4) C(9) 1.4033(5) 1_555 1_555 yes
C(5) C(6) 1.4024(5) 1_555 1_555 yes
C(5) H(5) 1.0830(4) 1_555 1_555 yes
C(6) C(7) 1.3979(6) 1_555 1_555 yes
C(6) H(6) 1.0830(4) 1_555 1_555 yes
C(7) C(8) 1.3963(6) 1_555 1_555 yes
C(7) H(7) 1.0830(4) 1_555 1_555 yes
C(8) C(9) 1.3924(5) 1_555 1_555 yes
C(8) H(8) 1.0830(4) 1_555 1_555 yes
C(9) C(10) 1.4694(5) 1_555 1_555 yes
C(10) C(11) 1.3957(5) 1_555 1_555 yes
C(10) C(15) 1.4035(4) 1_555 1_555 yes
C(11) C(12) 1.4009(6) 1_555 1_555 yes
C(11) H(11) 1.0830(4) 1_555 1_555 yes
C(12) C(13) 1.3974(7) 1_555 1_555 yes
C(12) H(12) 1.0830(4) 1_555 1_555 yes
C(13) C(14) 1.3985(6) 1_555 1_555 yes
C(13) H(13) 1.0830(4) 1_555 1_555 yes
C(14) C(15) 1.3836(5) 1_555 1_555 yes
C(14) H(14) 1.0830(4) 1_555 1_555 yes
C(1A) C(2A) 1.2054(5) 1_555 1_555 yes
C(1A) H(1A) 1.0830(4) 1_555 1_555 yes
C(2A) C(3A) 1.4702(5) 1_555 1_555 yes
C(3A) C(4A) 1.5262(5) 1_555 1_555 yes
C(3A) C(15A) 1.5289(5) 1_555 1_555 yes
C(4A) C(5A) 1.3890(5) 1_555 1_555 yes
C(4A) C(9A) 1.3987(5) 1_555 1_555 yes
C(5A) C(6A) 1.3986(7) 1_555 1_555 yes
C(5A) H(5A) 1.0830(5) 1_555 1_555 yes
C(6A) C(7A) 1.3978(10) 1_555 1_555 yes
C(6A) H(6A) 1.0830(6) 1_555 1_555 yes
C(7A) C(8A) 1.3982(10) 1_555 1_555 yes
C(7A) H(7A) 1.0830(5) 1_555 1_555 yes
C(8A) C(9A) 1.3929(6) 1_555 1_555 yes
C(8A) H(8A) 1.0830(6) 1_555 1_555 yes
C(9A) C(10A) 1.4689(6) 1_555 1_555 yes
C(10A) C(11A) 1.3891(6) 1_555 1_555 yes
C(10A) C(15A) 1.4081(6) 1_555 1_555 yes
C(11A) C(12A) 1.3963(12) 1_555 1_555 yes
C(11A) H(11A) 1.0830(7) 1_555 1_555 yes
C(12A) C(13A) 1.4101(15) 1_555 1_555 yes
C(12A) H(12A) 1.0830(6) 1_555 1_555 yes
C(13A) C(14A) 1.3991(9) 1_555 1_555 yes
C(13A) H(13A) 1.0830(7) 1_555 1_555 yes
C(14A) C(15A) 1.3871(6) 1_555 1_555 yes
C(14A) H(14A) 1.0830(6) 1_555 1_555 yes
