#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:05:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180465 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/34/7213452.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7213452
loop_
_publ_author_name
'Cross, Wendy'
'Hawkes, Geoffrey E.'
'Kroemer, Romano T.'
'Liedl, Klaus R.'
'Loerting, Thomas'
'Nasser, Rima'
'Pritchard, Robin G.'
'Steele, Melanie'
'Watkinson, Michael'
'Whiting, Andrew'
_publ_section_title
;
 The structure, modelling and dynamics of hindered 5,6-diarylacenaphthenes
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              459
_journal_paper_doi               10.1039/b008788m
_journal_year                    2001
_chemical_formula_sum            'C17 H19 O'
_chemical_formula_weight         239.32
_chemical_name_systematic
; 
? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.59(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.426(11)
_cell_length_b                   12.426(10)
_cell_length_c                   15.224(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2766(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.471
_diffrn_measured_fraction_theta_max 0.471
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2548
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9795
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0522
_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)+(0.0743P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                1288
_reflns_number_total             2451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008788msup1.cif
_cod_data_source_block           mw97a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2766(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7213452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_calc_flag
_atom_site_refinement_flags
O1 O 0.33474(16) 0.88904(17) 0.10230(15) 0.0626(7) Uani 1 d .
C1 C 0.36485(19) 0.7838(2) 0.11653(19) 0.0438(7) Uani 1 d .
C2 C 0.35129(18) 0.7294(2) 0.19229(18) 0.0394(7) Uani 1 d .
C3 C 0.38336(17) 0.6242(2) 0.20616(19) 0.0371(7) Uani 1 d .
C4 C 0.42677(17) 0.5722(2) 0.15001(17) 0.0380(7) Uani 1 d .
C5 C 0.4373(2) 0.6291(3) 0.0767(2) 0.0458(8) Uani 1 d .
C6 C 0.4071(2) 0.7350(3) 0.0598(2) 0.0490(8) Uani 1 d .
C7 C 0.45088(18) 0.4560(2) 0.16311(18) 0.0396(7) Uani 1 d .
C8 C 0.5000 0.4062(3) 0.2500 0.0360(9) Uani 1 d S
C9 C 0.5000 0.2925(3) 0.2500 0.0409(10) Uani 1 d S
C10 C 0.4631(2) 0.2286(2) 0.1709(2) 0.0490(8) Uani 1 d .
C11 C 0.4229(2) 0.2776(3) 0.0875(2) 0.0522(8) Uani 1 d .
C12 C 0.4164(2) 0.3904(3) 0.0861(2) 0.0483(8) Uani 1 d .
C13 C 0.4777(4) 0.1118(3) 0.1973(3) 0.0716(11) Uani 1 d .
C14 C 0.3021(2) 0.7806(2) 0.2552(2) 0.0493(8) Uani 1 d .
C15 C 0.2053(3) 0.8175(4) 0.1982(3) 0.0766(12) Uani 1 d .
C16 C 0.2931(3) 0.7012(4) 0.3284(3) 0.0676(11) Uani 1 d .
C17 C 0.3580(3) 0.8776(4) 0.3062(3) 0.0733(11) Uani 1 d .
C18 C 0.3257(4) 0.9377(3) 0.0158(3) 0.0731(12) Uani 1 d .
H3 H 0.3721(18) 0.581(2) 0.2590(19) 0.050(8) Uiso 1 d .
H5 H 0.4631(16) 0.5991(19) 0.0325(17) 0.033(7) Uiso 1 d .
H6 H 0.414(2) 0.771(2) 0.004(2) 0.060(9) Uiso 1 d .
H11 H 0.399(2) 0.236(2) 0.032(2) 0.050(8) Uiso 1 d .
H12 H 0.382(2) 0.423(2) 0.027(2) 0.050(8) Uiso 1 d .
H13A H 0.427(3) 0.066(4) 0.180(3) 0.110(16) Uiso 1 d .
H13B H 0.515(3) 0.079(4) 0.161(3) 0.132(18) Uiso 1 d .
H15A H 0.172(3) 0.744(4) 0.173(3) 0.110(16) Uiso 1 d .
H15B H 0.177(3) 0.851(3) 0.237(3) 0.099(14) Uiso 1 d .
H15C H 0.211(3) 0.877(4) 0.151(3) 0.116(16) Uiso 1 d .
H16A H 0.264(3) 0.736(3) 0.371(2) 0.085(12) Uiso 1 d .
H16B H 0.254(3) 0.643(3) 0.296(3) 0.092(14) Uiso 1 d .
H16C H 0.361(3) 0.672(3) 0.373(3) 0.110(14) Uiso 1 d .
H17A H 0.367(3) 0.937(3) 0.262(3) 0.096(14) Uiso 1 d .
H17B H 0.328(3) 0.906(3) 0.355(3) 0.115(15) Uiso 1 d .
H17C H 0.422(3) 0.854(3) 0.345(3) 0.097(14) Uiso 1 d .
H18A H 0.293(3) 0.886(3) -0.036(3) 0.089(12) Uiso 1 d .
H18B H 0.296(2) 1.015(3) 0.018(2) 0.083(11) Uiso 1 d .
H18C H 0.389(3) 0.948(3) 0.009(3) 0.104(15) Uiso 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 O1 C18 118.6(3) . .
C6 C1 O1 121.4(3) . .
C6 C1 C2 121.7(3) . .
O1 C1 C2 116.9(3) . .
C3 C2 C1 115.9(3) . .
C3 C2 C14 121.1(3) . .
C1 C2 C14 122.9(3) . .
C2 C3 C4 123.9(3) . .
C5 C4 C3 117.5(3) . .
C5 C4 C7 121.3(2) . .
C3 C4 C7 120.9(2) . .
C4 C5 C6 121.1(3) . .
C1 C6 C5 119.9(3) . .
C12 C7 C8 118.2(3) . .
C12 C7 C4 116.4(2) . .
C8 C7 C4 125.2(2) . .
C9 C8 C7 115.52(18) . 2_655
C9 C8 C7 115.52(18) . .
C7 C8 C7 129.0(4) 2_655 .
C10 C9 C10 111.0(4) . 2_655
C10 C9 C8 124.51(19) . .
C10 C9 C8 124.51(19) 2_655 .
C11 C10 C9 119.0(3) . .
C11 C10 C13 131.5(3) . .
C9 C10 C13 109.4(3) . .
C10 C11 C12 117.9(3) . .
C7 C12 C11 124.6(3) . .
C10 C13 C13 105.00(19) . 2_655
C16 C14 C2 111.4(3) . .
C16 C14 C15 107.8(3) . .
C2 C14 C15 110.8(3) . .
C16 C14 C17 107.7(3) . .
C2 C14 C17 109.3(3) . .
C15 C14 C17 109.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.381(4) .
O1 C18 1.414(4) .
C1 C6 1.377(4) .
C1 C2 1.409(4) .
C2 C3 1.390(4) .
C2 C14 1.536(4) .
C3 C4 1.401(4) .
C4 C5 1.374(4) .
C4 C7 1.488(4) .
C5 C6 1.393(4) .
C7 C12 1.387(4) .
C7 C8 1.438(3) .
C8 C9 1.412(5) .
C8 C7 1.438(3) 2_655
C9 C10 1.403(4) .
C9 C10 1.403(4) 2_655
C10 C11 1.367(4) .
C10 C13 1.503(5) .
C11 C12 1.406(4) .
C13 C13 1.531(8) 2_655
C14 C16 1.527(5) .
C14 C15 1.538(5) .
C14 C17 1.540(5) .
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_4
C18 O1 C1 C6 16.4(4) . .
C18 O1 C1 C2 -164.4(3) . .
C6 C1 C2 C3 0.2(4) . .
O1 C1 C2 C3 -179.1(2) . .
C6 C1 C2 C14 -178.3(3) . .
O1 C1 C2 C14 2.4(4) . .
C1 C2 C3 C4 -0.1(4) . .
C14 C2 C3 C4 178.5(2) . .
C2 C3 C4 C5 -0.5(4) . .
C2 C3 C4 C7 -173.7(2) . .
C3 C4 C5 C6 0.9(4) . .
C7 C4 C5 C6 174.2(3) . .
O1 C1 C6 C5 179.4(3) . .
C2 C1 C6 C5 0.2(4) . .
C4 C5 C6 C1 -0.8(4) . .
C5 C4 C7 C12 -49.0(4) . .
C3 C4 C7 C12 124.0(3) . .
C5 C4 C7 C8 136.3(3) . .
C3 C4 C7 C8 -50.6(4) . .
C12 C7 C8 C9 -6.4(3) . .
C4 C7 C8 C9 168.2(2) . .
C12 C7 C8 C7 173.6(3) . 2_655
C4 C7 C8 C7 -11.8(2) . 2_655
C7 C8 C9 C10 -174.25(19) 2_655 .
C7 C8 C9 C10 5.75(19) . .
C7 C8 C9 C10 5.75(19) 2_655 2_655
C7 C8 C9 C10 -174.25(19) . 2_655
C10 C9 C10 C11 179.1(3) 2_655 .
C8 C9 C10 C11 -0.9(3) . .
C10 C9 C10 C13 -1.4(2) 2_655 .
C8 C9 C10 C13 178.6(2) . .
C9 C10 C11 C12 -3.2(5) . .
C13 C10 C11 C12 177.5(4) . .
C8 C7 C12 C11 2.7(4) . .
C4 C7 C12 C11 -172.3(3) . .
C10 C11 C12 C7 2.3(5) . .
C11 C10 C13 C13 -177.0(4) . 2_655
C9 C10 C13 C13 3.6(6) . 2_655
C3 C2 C14 C16 -1.4(4) . .
C1 C2 C14 C16 177.1(3) . .
C3 C2 C14 C15 -121.4(3) . .
C1 C2 C14 C15 57.1(4) . .
C3 C2 C14 C17 117.5(3) . .
C1 C2 C14 C17 -64.0(4) . .
