#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:05:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180465 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/34/7213450.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_7213450
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            'C36 H42 O2'
_chemical_formula_weight         506.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.053(3)
_cell_length_b                   13.639(4)
_cell_length_c                   15.490(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      14.3
_cell_volume                     2961.7(12)
_computing_cell_refinement
'AFC-CTR (Molecular Structure Corporation, 1985'
_computing_data_collection
'AFC-CTR (Molecular Structure Corporation, 1985'
_computing_data_reduction
'TEXSAN-PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics
'ORTEP-III (Farrugia, 1997; Burnett and Johnson, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Scintillarion counter'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_sigmaI/netI    0.1057
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5035
_diffrn_reflns_theta_full        65.09
_diffrn_reflns_theta_max         65.09
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.8381
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Texsan/Process MSC (1985)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.00187(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0647P)²+0.7512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                2369
_reflns_number_total             4819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008788msup1.cif
_cod_data_source_block           s/gd1063
_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^)+(0.0647P)^2^+0.7512P] 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^)+(0.0647P)^2^+0.7512P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7213450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.71834(12) 0.12975(12) 0.56531(11) 0.0594(5) Uani 1 d
O2 O 0.80263(12) 0.36449(13) 0.80080(9) 0.0598(5) Uani 1 d
C1 C 0.80193(14) 0.61291(15) 0.50954(13) 0.0356(5) Uani 1 d
C2 C 0.84606(16) 0.70304(17) 0.51922(15) 0.0462(7) Uani 1 d
C3 C 0.84069(17) 0.77590(18) 0.45511(17) 0.0534(7) Uani 1 d
C4 C 0.78881(16) 0.75860(17) 0.37952(15) 0.0476(6) Uani 1 d
C4A C 0.74597(15) 0.66639(16) 0.36689(13) 0.0395(6) Uani 1 d
C5 C 0.69439(16) 0.66102(18) 0.28594(15) 0.0503(7) Uani 1 d
C6 C 0.64918(18) 0.5769(2) 0.26336(16) 0.0601(8) Uani 1 d
C7 C 0.65530(18) 0.49677(19) 0.32128(15) 0.0524(7) Uani 1 d
C8 C 0.70514(14) 0.49977(16) 0.40129(13) 0.0368(6) Uani 1 d
C8A C 0.75091(14) 0.58951(15) 0.42834(13) 0.0347(5) Uani 1 d
C9 C 0.7663(2) 0.8216(2) 0.30064(19) 0.0705(9) Uani 1 d
C10 C 0.7021(2) 0.7578(2) 0.23938(18) 0.0689(9) Uani 1 d
C11 C 0.70987(14) 0.40575(15) 0.45037(12) 0.0339(5) Uani 1 d
C12 C 0.62685(15) 0.35614(16) 0.46689(14) 0.0384(6) Uani 1 d
C13 C 0.62538(15) 0.26434(15) 0.50519(13) 0.0364(6) Uani 1 d
C14 C 0.71447(15) 0.22160(15) 0.52684(13) 0.0389(6) Uani 1 d
C15 C 0.80030(14) 0.27074(16) 0.51548(14) 0.0390(6) Uani 1 d
C16 C 0.79634(14) 0.36221(16) 0.47626(13) 0.0374(6) Uani 1 d
C17 C 0.53010(16) 0.21273(17) 0.51820(15) 0.0475(7) Uani 1 d
C18 C 0.5172(2) 0.1284(2) 0.4537(2) 0.0717(9) Uani 1 d
C19 C 0.5244(2) 0.1742(3) 0.61123(18) 0.0773(10) Uani 1 d
C20 C 0.44501(18) 0.2815(2) 0.5003(2) 0.0742(10) Uani 1 d
C21 C 0.7539(2) 0.0519(2) 0.5134(2) 0.0798(10) Uani 1 d
C22 C 0.89598(18) 0.2278(2) 0.54340(18) 0.0596(8) Uani 1 d
C23 C 0.80265(14) 0.54821(15) 0.58712(13) 0.0341(5) Uani 1 d
C24 C 0.88724(15) 0.52323(16) 0.63275(13) 0.0373(6) Uani 1 d
C25 C 0.89147(15) 0.46322(16) 0.70609(14) 0.0394(6) Uani 1 d
C26 C 0.80352(16) 0.42744(16) 0.73026(13) 0.0400(6) Uani 1 d
C27 C 0.71683(15) 0.45768(16) 0.69015(13) 0.0393(6) Uani 1 d
C28 C 0.71794(15) 0.51722(16) 0.61845(13) 0.0366(6) Uani 1 d
C29 C 0.98608(17) 0.44395(19) 0.75847(16) 0.0534(7) Uani 1 d
C30 C 1.0695(2) 0.4972(3) 0.7205(2) 0.0865(11) Uani 1 d
C31 C 0.9781(2) 0.4845(3) 0.85089(19) 0.0788(10) Uani 1 d
C32 C 1.0102(2) 0.3348(3) 0.7634(2) 0.0904(11) Uani 1 d
C33 C 0.7720(3) 0.2660(2) 0.7775(2) 0.0895(11) Uani 1 d
C34 C 0.62220(19) 0.4325(2) 0.72591(18) 0.0680(9) Uani 1 d
H2 H 0.8871(15) 0.7128(16) 0.5773(14) 0.055(7) Uiso 1 d
H3 H 0.8702(15) 0.8354(16) 0.4648(13) 0.047(6) Uiso 1 d
H7 H 0.6237(15) 0.4353(17) 0.3021(14) 0.054(7) Uiso 1 d
H8 H 0.6105(16) 0.5705(18) 0.2151(16) 0.065(7) Uiso 1 d
H9A H 0.827(2) 0.836(2) 0.279(2) 0.107(11) Uiso 1 d
H9B H 0.734(2) 0.884(2) 0.315(2) 0.112(11) Uiso 1 d
H10A H 0.6399(19) 0.789(2) 0.2267(18) 0.087(9) Uiso 1 d
H10B H 0.7324(17) 0.7461(19) 0.1806(17) 0.075(8) Uiso 1 d
H12 H 0.5694(13) 0.3883(14) 0.4465(12) 0.032(5) Uiso 1 d
H16 H 0.8561(13) 0.3960(14) 0.4706(12) 0.036(5) Uiso 1 d
H18A H 0.4561(18) 0.1000(19) 0.4636(17) 0.077(8) Uiso 1 d
H18B H 0.522(2) 0.157(3) 0.391(2) 0.138(13) Uiso 1 d
H18C H 0.568(2) 0.078(3) 0.471(2) 0.125(12) Uiso 1 d
H19A H 0.529(2) 0.234(2) 0.652(2) 0.116(12) Uiso 1 d
H19B H 0.456(2) 0.141(2) 0.6141(18) 0.092(9) Uiso 1 d
H19C H 0.574(3) 0.123(3) 0.630(2) 0.144(14) Uiso 1 d
H20A H 0.3847(18) 0.2421(19) 0.5071(17) 0.082(8) Uiso 1 d
H20B H 0.4459(19) 0.342(2) 0.5356(18) 0.091(10) Uiso 1 d
H20C H 0.445(2) 0.304(2) 0.437(2) 0.112(12) Uiso 1 d
H21A H 0.731(2) -0.003(3) 0.534(2) 0.123(13) Uiso 1 d
H21B H 0.823(3) 0.048(3) 0.536(3) 0.165(16) Uiso 1 d
H21C H 0.723(3) 0.051(4) 0.448(4) 0.22(2) Uiso 1 d
H22A H 0.8906(19) 0.192(2) 0.5932(18) 0.084(9) Uiso 1 d
H22C H 0.9440(19) 0.283(2) 0.5604(18) 0.091(9) Uiso 1 d
H22B H 0.9151(18) 0.183(2) 0.4994(17) 0.080(9) Uiso 1 d
H24 H 0.9457(14) 0.5507(15) 0.6183(13) 0.041(6) Uiso 1 d
H28 H 0.6563(13) 0.5377(14) 0.5869(12) 0.032(5) Uiso 1 d
H30A H 1.1266(19) 0.485(2) 0.7580(18) 0.083(9) Uiso 1 d
H30B H 1.076(2) 0.478(3) 0.665(2) 0.116(12) Uiso 1 d
H30C H 1.048(3) 0.571(3) 0.718(2) 0.143(14) Uiso 1 d
H31A H 1.042(2) 0.474(2) 0.883(2) 0.110(11) Uiso 1 d
H31B H 0.925(3) 0.442(3) 0.872(3) 0.158(16) Uiso 1 d
H31C H 0.969(2) 0.560(3) 0.853(2) 0.137(14) Uiso 1 d
H32A H 1.078(2) 0.328(2) 0.793(2) 0.103(10) Uiso 1 d
H32B H 0.956(3) 0.297(3) 0.803(2) 0.141(14) Uiso 1 d
H32C H 1.017(3) 0.312(3) 0.703(3) 0.140(14) Uiso 1 d
H33A H 0.830(3) 0.227(4) 0.808(3) 0.20(2) Uiso 1 d
H33B H 0.742(3) 0.240(3) 0.815(2) 0.131(14) Uiso 1 d
H33C H 0.737(3) 0.259(3) 0.724(3) 0.161(16) Uiso 1 d
H34A H 0.600(2) 0.375(3) 0.705(2) 0.115(12) Uiso 1 d
H34B H 0.569(3) 0.474(3) 0.698(3) 0.165(16) Uiso 1 d
H34C H 0.631(3) 0.435(3) 0.787(3) 0.161(16) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C14 O1 C21 115.5(2) ?
C26 O2 C33 113.33(19) ?
C2 C1 C8A 119.00(19) ?
C2 C1 C23 117.53(19) yes
C8A C1 C23 123.24(18) yes
C1 C2 C3 123.5(2) ?
C4 C3 C2 119.1(2) ?
C3 C4 C4A 118.4(2) ?
C3 C4 C9 132.1(2) ?
C4A C4 C9 109.5(2) ?
C4 C4A C5 111.2(2) yes
C4 C4A C8A 124.8(2) ?
C5 C4A C8A 124.0(2) ?
C6 C5 C4A 118.7(2) ?
C6 C5 C10 132.0(2) ?
C4A C5 C10 109.3(2) ?
C5 C6 C7 119.2(2) ?
C8 C7 C6 123.5(2) ?
C7 C8 C8A 118.5(2) ?
C7 C8 C11 115.74(19) yes
C8A C8 C11 125.69(18) yes
C4A C8A C8 115.90(18) ?
C4A C8A C1 114.94(18) ?
C8 C8A C1 129.16(18) yes
C4 C9 C10 105.0(2) ?
C5 C10 C9 105.0(2) ?
C16 C11 C12 117.97(19) ?
C16 C11 C8 121.55(18) ?
C12 C11 C8 120.37(18) ?
C13 C12 C11 123.86(19) ?
C12 C13 C14 116.02(19) ?
C12 C13 C17 120.56(19) ?
C14 C13 C17 123.36(19) ?
O1 C14 C13 119.11(19) ?
O1 C14 C15 118.54(19) ?
C13 C14 C15 122.25(19) ?
C16 C15 C14 118.46(19) ?
C16 C15 C22 119.0(2) ?
C14 C15 C22 122.6(2) ?
C11 C16 C15 121.30(19) ?
C18 C17 C20 106.7(2) ?
C18 C17 C13 108.9(2) ?
C20 C17 C13 111.9(2) ?
C18 C17 C19 110.1(2) ?
C20 C17 C19 106.7(2) ?
C13 C17 C19 112.4(2) ?
C24 C23 C28 118.41(19) ?
C24 C23 C1 121.02(18) ?
C28 C23 C1 120.44(18) ?
C23 C24 C25 123.1(2) ?
C24 C25 C26 115.60(19) ?
C24 C25 C29 121.1(2) ?
C26 C25 C29 123.2(2) ?
O2 C26 C27 118.59(19) ?
O2 C26 C25 118.74(19) ?
C27 C26 C25 122.53(19) ?
C28 C27 C26 118.4(2) ?
C28 C27 C34 119.2(2) ?
C26 C27 C34 122.2(2) ?
C27 C28 C23 121.5(2) ?
C32 C29 C30 108.0(2) ?
C32 C29 C25 112.0(2) ?
C30 C29 C25 112.0(2) ?
C32 C29 C31 109.4(2) ?
C30 C29 C31 107.0(2) ?
C25 C29 C31 108.2(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C14 1.387(3) ?
O1 C21 1.442(3) ?
O2 C26 1.390(3) ?
O2 C33 1.449(3) ?
C1 C2 1.380(3) yes
C1 C8A 1.440(3) yes
C1 C23 1.490(3) yes
C2 C3 1.403(3) ?
C3 C4 1.356(3) ?
C4 C4A 1.402(3) yes
C4 C9 1.509(3) yes
C4A C5 1.406(3) yes
C4A C8A 1.415(3) yes
C5 C6 1.346(4) ?
C5 C10 1.511(4) yes
C6 C7 1.412(4) ?
C7 C8 1.381(3) yes
C8 C8A 1.432(3) yes
C8 C11 1.490(3) yes
C9 C10 1.534(4) yes
C11 C16 1.386(3) ?
C11 C12 1.388(3) ?
C12 C13 1.386(3) ?
C13 C14 1.400(3) ?
C13 C17 1.538(3) ?
C14 C15 1.402(3) ?
C15 C16 1.387(3) ?
C15 C22 1.502(3) ?
C17 C18 1.526(4) ?
C17 C20 1.529(4) ?
C17 C19 1.541(4) ?
C23 C24 1.383(3) ?
C23 C28 1.383(3) ?
C24 C25 1.398(3) ?
C25 C26 1.404(3) ?
C25 C29 1.531(3) ?
C26 C27 1.391(3) ?
C27 C28 1.377(3) ?
C27 C34 1.515(3) ?
C29 C32 1.527(4) ?
C29 C30 1.531(4) ?
C29 C31 1.546(4) ?
