# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BNQ-Me_(2a)
_database_code_depnum_ccdc_archive 'CCDC 1031323'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C22 H16 O4'
_chemical_formula_moiety         'C22 H16 O4'
_chemical_formula_weight         344.37
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   4.5570(5)
_cell_length_b                   18.5706(18)
_cell_length_c                   18.986(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1606.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2069
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      66.19
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.012
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720.00
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.990

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18866
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_theta_max         68.17
_diffrn_reflns_theta_full        68.17
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2948
_reflns_number_gt                1705
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0859
_refine_ls_wR_factor_ref         0.1917
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2948
_refine_ls_number_parameters     235
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0627P)²+0.1780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.0292(9) 0.59126(18) 0.53288(17) 0.0712(11) Uani 1.0 4 d . . .
O2 O 0.5620(9) 0.41540(17) 0.33292(19) 0.0799(13) Uani 1.0 4 d . . .
O3 O -0.1133(8) 0.51058(18) 0.18296(17) 0.0730(11) Uani 1.0 4 d . . .
O4 O 0.3503(9) 0.68614(17) 0.38279(19) 0.0781(12) Uani 1.0 4 d . . .
C1 C 0.7012(12) 0.5779(3) 0.4354(3) 0.0545(14) Uani 1.0 4 d . . .
C2 C 0.8953(12) 0.5512(3) 0.4821(3) 0.0561(14) Uani 1.0 4 d . . .
C3 C 0.9831(12) 0.4757(3) 0.4816(3) 0.0560(14) Uani 1.0 4 d . . .
C4 C 1.1842(12) 0.4486(3) 0.5303(3) 0.0669(16) Uani 1.0 4 d . . .
C5 C 1.2627(13) 0.3772(3) 0.5275(3) 0.0744(17) Uani 1.0 4 d . . .
C6 C 1.1496(13) 0.3325(3) 0.4765(3) 0.0698(17) Uani 1.0 4 d . . .
C7 C 0.9535(12) 0.3592(3) 0.4276(3) 0.0617(15) Uani 1.0 4 d . . .
C8 C 0.8655(11) 0.4312(3) 0.4295(3) 0.0515(13) Uani 1.0 4 d . . .
C9 C 0.6494(12) 0.4588(3) 0.3772(3) 0.0557(14) Uani 1.0 4 d . . .
C10 C 0.5602(12) 0.5367(3) 0.3811(3) 0.0520(14) Uani 1.0 4 d . . .
C11 C 0.3512(12) 0.5653(3) 0.3345(3) 0.0525(13) Uani 1.0 4 d . . .
C12 C 0.2141(12) 0.5235(3) 0.2803(3) 0.0548(14) Uani 1.0 4 d . . .
C13 C 0.0176(13) 0.5501(3) 0.2343(3) 0.0552(14) Uani 1.0 4 d . . .
C14 C -0.0766(13) 0.6244(3) 0.2337(3) 0.0569(14) Uani 1.0 4 d . . .
C15 C -0.2773(12) 0.6523(3) 0.1855(3) 0.0677(15) Uani 1.0 4 d . . .
C16 C -0.3580(13) 0.7237(3) 0.1882(3) 0.0737(17) Uani 1.0 4 d . . .
C17 C -0.2380(13) 0.7682(3) 0.2389(3) 0.0768(18) Uani 1.0 4 d . . .
C18 C -0.0391(13) 0.7421(3) 0.2872(3) 0.0702(17) Uani 1.0 4 d . . .
C19 C 0.0432(12) 0.6697(3) 0.2849(3) 0.0562(14) Uani 1.0 4 d . . .
C20 C 0.2596(13) 0.6435(3) 0.3381(3) 0.0620(15) Uani 1.0 4 d . . .
C21 C 0.9657(15) 0.6663(3) 0.5365(3) 0.0828(19) Uani 1.0 4 d . . .
C22 C -0.0489(13) 0.4356(3) 0.1783(3) 0.0810(18) Uani 1.0 4 d . . .
H1 H 0.6553 0.6266 0.4385 0.0654 Uiso 1.0 4 calc R . .
H4 H 1.2646 0.4787 0.5644 0.0802 Uiso 1.0 4 calc R . .
H5 H 1.3940 0.3588 0.5604 0.0893 Uiso 1.0 4 calc R . .
H6 H 1.2051 0.2843 0.4750 0.0837 Uiso 1.0 4 calc R . .
H7 H 0.8790 0.3289 0.3930 0.0740 Uiso 1.0 4 calc R . .
H12 H 0.2638 0.4751 0.2768 0.0657 Uiso 1.0 4 calc R . .
H15 H -0.3574 0.6224 0.1512 0.0813 Uiso 1.0 4 calc R . .
H16 H -0.4928 0.7420 0.1560 0.0884 Uiso 1.0 4 calc R . .
H17 H -0.2922 0.8165 0.2405 0.0921 Uiso 1.0 4 calc R . .
H18 H 0.0402 0.7725 0.3211 0.0843 Uiso 1.0 4 calc R . .
H21A H 1.0577 0.6866 0.5775 0.0994 Uiso 1.0 4 calc R . .
H21B H 0.7573 0.6732 0.5394 0.0994 Uiso 1.0 4 calc R . .
H21C H 1.0395 0.6898 0.4951 0.0994 Uiso 1.0 4 calc R . .
H22A H -0.1592 0.4147 0.1403 0.0971 Uiso 1.0 4 calc R . .
H22B H -0.1011 0.4124 0.2217 0.0971 Uiso 1.0 4 calc R . .
H22C H 0.1570 0.4291 0.1696 0.0971 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.362(7) yes . .
O1 C21 1.425(6) yes . .
O2 C9 1.231(6) yes . .
O3 C13 1.358(6) yes . .
O3 C22 1.426(6) yes . .
O4 C20 1.232(7) yes . .
C1 C2 1.348(8) yes . .
C1 C10 1.435(7) yes . .
C2 C3 1.458(8) yes . .
C3 C4 1.395(8) yes . .
C3 C8 1.396(7) yes . .
C4 C5 1.375(8) yes . .
C5 C6 1.374(8) yes . .
C6 C7 1.381(8) yes . .
C7 C8 1.396(7) yes . .
C8 C9 1.489(7) yes . .
C9 C10 1.506(7) yes . .
C10 C11 1.404(7) yes . .
C11 C12 1.433(7) yes . .
C11 C20 1.512(8) yes . .
C12 C13 1.345(8) yes . .
C13 C14 1.445(7) yes . .
C14 C15 1.393(8) yes . .
C14 C19 1.397(8) yes . .
C15 C16 1.378(8) yes . .
C16 C17 1.382(8) yes . .
C17 C18 1.377(8) yes . .
C18 C19 1.396(8) yes . .
C19 C20 1.492(8) yes . .
C1 H1 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C12 H12 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C21 H21A 0.960 no . .
C21 H21B 0.960 no . .
C21 H21C 0.960 no . .
C22 H22A 0.960 no . .
C22 H22B 0.960 no . .
C22 H22C 0.960 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 O1 C21 118.5(4) yes . . .
C13 O3 C22 118.8(4) yes . . .
C2 C1 C10 124.7(5) yes . . .
O1 C2 C1 124.0(5) yes . . .
O1 C2 C3 114.0(5) yes . . .
C1 C2 C3 122.0(5) yes . . .
C2 C3 C4 121.5(5) yes . . .
C2 C3 C8 117.9(5) yes . . .
C4 C3 C8 120.6(5) yes . . .
C3 C4 C5 119.5(5) yes . . .
C4 C5 C6 120.8(6) yes . . .
C5 C6 C7 119.9(5) yes . . .
C6 C7 C8 120.8(5) yes . . .
C3 C8 C7 118.3(5) yes . . .
C3 C8 C9 121.5(5) yes . . .
C7 C8 C9 120.1(5) yes . . .
O2 C9 C8 116.4(5) yes . . .
O2 C9 C10 125.2(5) yes . . .
C8 C9 C10 118.4(5) yes . . .
C1 C10 C9 115.3(5) yes . . .
C1 C10 C11 123.7(5) yes . . .
C9 C10 C11 121.0(5) yes . . .
C10 C11 C12 122.9(5) yes . . .
C10 C11 C20 121.5(5) yes . . .
C12 C11 C20 115.6(5) yes . . .
C11 C12 C13 123.9(5) yes . . .
O3 C13 C12 124.0(5) yes . . .
O3 C13 C14 112.3(5) yes . . .
C12 C13 C14 123.6(5) yes . . .
C13 C14 C15 123.7(5) yes . . .
C13 C14 C19 116.9(5) yes . . .
C15 C14 C19 119.4(5) yes . . .
C14 C15 C16 120.5(5) yes . . .
C15 C16 C17 119.7(5) yes . . .
C16 C17 C18 120.9(5) yes . . .
C17 C18 C19 119.8(5) yes . . .
C14 C19 C18 119.7(5) yes . . .
C14 C19 C20 122.2(5) yes . . .
C18 C19 C20 118.1(5) yes . . .
O4 C20 C11 123.7(5) yes . . .
O4 C20 C19 118.5(5) yes . . .
C11 C20 C19 117.7(5) yes . . .
C2 C1 H1 117.638 no . . .
C10 C1 H1 117.632 no . . .
C3 C4 H4 120.254 no . . .
C5 C4 H4 120.247 no . . .
C4 C5 H5 119.594 no . . .
C6 C5 H5 119.583 no . . .
C5 C6 H6 120.049 no . . .
C7 C6 H6 120.031 no . . .
C6 C7 H7 119.571 no . . .
C8 C7 H7 119.583 no . . .
C11 C12 H12 118.060 no . . .
C13 C12 H12 118.065 no . . .
C14 C15 H15 119.723 no . . .
C16 C15 H15 119.728 no . . .
C15 C16 H16 120.125 no . . .
C17 C16 H16 120.125 no . . .
C16 C17 H17 119.566 no . . .
C18 C17 H17 119.567 no . . .
C17 C18 H18 120.126 no . . .
C19 C18 H18 120.123 no . . .
O1 C21 H21A 109.472 no . . .
O1 C21 H21B 109.476 no . . .
O1 C21 H21C 109.467 no . . .
H21A C21 H21B 109.466 no . . .
H21A C21 H21C 109.472 no . . .
H21B C21 H21C 109.473 no . . .
O3 C22 H22A 109.477 no . . .
O3 C22 H22B 109.476 no . . .
O3 C22 H22C 109.478 no . . .
H22A C22 H22B 109.463 no . . .
H22A C22 H22C 109.463 no . . .
H22B C22 H22C 109.470 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C21 O1 C2 C1 -1.2(7) no . . . .
C21 O1 C2 C3 178.1(4) no . . . .
C22 O3 C13 C12 2.2(7) no . . . .
C22 O3 C13 C14 -178.1(4) no . . . .
C2 C1 C10 C9 -1.7(8) no . . . .
C2 C1 C10 C11 177.8(5) no . . . .
C10 C1 C2 O1 179.4(5) no . . . .
C10 C1 C2 C3 0.2(8) no . . . .
O1 C2 C3 C4 0.8(7) no . . . .
O1 C2 C3 C8 -177.5(4) no . . . .
C1 C2 C3 C4 -180.0(5) no . . . .
C1 C2 C3 C8 1.7(8) no . . . .
C2 C3 C4 C5 -179.4(5) no . . . .
C2 C3 C8 C7 178.5(4) no . . . .
C2 C3 C8 C9 -2.0(7) no . . . .
C4 C3 C8 C7 0.2(8) no . . . .
C4 C3 C8 C9 179.7(5) no . . . .
C8 C3 C4 C5 -1.1(8) no . . . .
C3 C4 C5 C6 1.2(8) no . . . .
C4 C5 C6 C7 -0.3(9) no . . . .
C5 C6 C7 C8 -0.6(8) no . . . .
C6 C7 C8 C3 0.7(8) no . . . .
C6 C7 C8 C9 -178.8(5) no . . . .
C3 C8 C9 O2 179.1(5) no . . . .
C3 C8 C9 C10 0.5(7) no . . . .
C7 C8 C9 O2 -1.4(7) no . . . .
C7 C8 C9 C10 179.9(4) no . . . .
O2 C9 C10 C1 -177.2(5) no . . . .
O2 C9 C10 C11 3.3(8) no . . . .
C8 C9 C10 C1 1.3(7) no . . . .
C8 C9 C10 C11 -178.2(4) no . . . .
C1 C10 C11 C12 179.5(5) no . . . .
C1 C10 C11 C20 0.4(8) no . . . .
C9 C10 C11 C12 -1.0(8) no . . . .
C9 C10 C11 C20 179.9(4) no . . . .
C10 C11 C12 C13 -178.7(5) no . . . .
C10 C11 C20 O4 -3.0(8) no . . . .
C10 C11 C20 C19 178.1(5) no . . . .
C12 C11 C20 O4 177.8(5) no . . . .
C12 C11 C20 C19 -1.1(7) no . . . .
C20 C11 C12 C13 0.5(7) no . . . .
C11 C12 C13 O3 -179.8(5) no . . . .
C11 C12 C13 C14 0.6(8) no . . . .
O3 C13 C14 C15 -0.5(7) no . . . .
O3 C13 C14 C19 179.4(4) no . . . .
C12 C13 C14 C15 179.2(5) no . . . .
C12 C13 C14 C19 -0.9(8) no . . . .
C13 C14 C15 C16 179.8(5) no . . . .
C13 C14 C19 C18 -180.0(5) no . . . .
C13 C14 C19 C20 0.2(8) no . . . .
C15 C14 C19 C18 -0.1(8) no . . . .
C15 C14 C19 C20 -179.9(5) no . . . .
C19 C14 C15 C16 -0.1(8) no . . . .
C14 C15 C16 C17 0.3(8) no . . . .
C15 C16 C17 C18 -0.3(8) no . . . .
C16 C17 C18 C19 0.1(8) no . . . .
C17 C18 C19 C14 0.1(8) no . . . .
C17 C18 C19 C20 179.9(5) no . . . .
C14 C19 C20 O4 -178.2(5) no . . . .
C14 C19 C20 C11 0.7(8) no . . . .
C18 C19 C20 O4 2.0(8) no . . . .
C18 C19 C20 C11 -179.0(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C4 2.742(7) no . .
O2 C3 3.592(7) no . .
O2 C7 2.739(7) no . .
O2 C11 2.945(6) no . .
O2 C12 2.746(6) no . .
O3 C15 2.736(7) no . .
O4 C1 2.755(6) no . .
O4 C10 2.935(6) no . .
O4 C18 2.743(7) no . .
C1 C8 2.828(7) no . .
C1 C20 2.991(8) no . .
C1 C21 2.799(7) no . .
C2 C9 2.858(8) no . .
C3 C6 2.767(8) no . .
C3 C10 2.939(8) no . .
C4 C7 2.768(8) no . .
C5 C8 2.783(8) no . .
C9 C12 2.960(8) no . .
C11 C14 2.945(8) no . .
C12 C19 2.826(7) no . .
C12 C22 2.803(7) no . .
C13 C20 2.847(8) no . .
C14 C17 2.772(8) no . .
C15 C18 2.773(8) no . .
C16 C19 2.780(8) no . .
O1 C1 3.587(7) no . 1_655
O1 C22 3.558(7) no . 4_565
O2 C7 3.466(7) no . 1_455
O2 C17 3.392(7) no . 3_545
O2 C22 3.451(7) no . 1_655
O3 C4 3.578(7) no . 4_664
O3 C12 3.587(7) no . 1_455
O4 C18 3.481(7) no . 1_655
O4 C21 3.424(7) no . 1_455
O4 C21 3.183(6) no . 2_466
C1 O1 3.587(7) no . 1_455
C1 C11 3.535(8) no . 1_655
C1 C20 3.372(8) no . 1_655
C2 C10 3.595(8) no . 1_655
C2 C11 3.498(8) no . 1_655
C3 C10 3.441(8) no . 1_655
C4 O3 3.578(7) no . 4_665
C5 C8 3.466(8) no . 1_655
C7 O2 3.466(7) no . 1_655
C8 C5 3.466(8) no . 1_455
C9 C12 3.384(8) no . 1_655
C10 C2 3.595(8) no . 1_455
C10 C3 3.441(8) no . 1_455
C10 C12 3.550(8) no . 1_655
C10 C13 3.490(8) no . 1_655
C11 C1 3.535(8) no . 1_455
C11 C2 3.498(8) no . 1_455
C11 C13 3.595(8) no . 1_655
C11 C14 3.416(8) no . 1_655
C12 O3 3.587(7) no . 1_655
C12 C9 3.384(8) no . 1_455
C12 C10 3.550(8) no . 1_455
C13 C10 3.490(8) no . 1_455
C13 C11 3.595(8) no . 1_455
C14 C11 3.416(8) no . 1_455
C15 C20 3.588(8) no . 1_455
C16 C19 3.439(8) no . 1_455
C17 O2 3.392(7) no . 3_555
C18 O4 3.481(7) no . 1_455
C19 C16 3.439(8) no . 1_655
C20 C1 3.372(8) no . 1_455
C20 C15 3.588(8) no . 1_655
C21 O4 3.424(7) no . 1_655
C21 O4 3.183(6) no . 2_566
C22 O1 3.558(7) no . 4_564
C22 O2 3.451(7) no . 1_455
O1 H1 2.5582 no . .
O1 H4 2.4251 no . .
O2 H7 2.4435 no . .
O2 H12 2.0522 no . .
O3 H12 2.5612 no . .
O3 H15 2.4320 no . .
O4 H1 2.0669 no . .
O4 H18 2.4373 no . .
O4 H21B 3.5132 no . .
C1 H21B 2.6640 no . .
C1 H21C 2.8240 no . .
C2 H4 2.6625 no . .
C2 H21A 3.1853 no . .
C2 H21B 2.5911 no . .
C2 H21C 2.6677 no . .
C3 H1 3.2803 no . .
C3 H5 3.2330 no . .
C3 H7 3.2385 no . .
C4 H6 3.2280 no . .
C5 H7 3.2215 no . .
C6 H4 3.2288 no . .
C7 H5 3.2228 no . .
C8 H4 3.2624 no . .
C8 H6 3.2531 no . .
C9 H1 3.3276 no . .
C9 H7 2.6467 no . .
C9 H12 2.6110 no . .
C10 H12 2.6581 no . .
C11 H1 2.6675 no . .
C12 H22B 2.7492 no . .
C12 H22C 2.7485 no . .
C13 H15 2.6856 no . .
C13 H22A 3.1869 no . .
C13 H22B 2.6254 no . .
C13 H22C 2.6379 no . .
C14 H12 3.2819 no . .
C14 H16 3.2456 no . .
C14 H18 3.2558 no . .
C15 H17 3.2240 no . .
C16 H18 3.2377 no . .
C17 H15 3.2257 no . .
C18 H16 3.2370 no . .
C19 H15 3.2485 no . .
C19 H17 3.2377 no . .
C20 H1 2.6430 no . .
C20 H12 3.3376 no . .
C20 H18 2.6162 no . .
C21 H1 2.4508 no . .
C22 H12 2.4625 no . .
H1 H21A 3.4003 no . .
H1 H21B 2.1528 no . .
H1 H21C 2.3652 no . .
H4 H5 2.3033 no . .
H5 H6 2.2990 no . .
H6 H7 2.3057 no . .
H12 H22A 3.4175 no . .
H12 H22B 2.2830 no . .
H12 H22C 2.2585 no . .
H15 H16 2.3056 no . .
H16 H17 2.3079 no . .
H17 H18 2.3031 no . .
O1 H1 3.4325 no . 1_655
O1 H22A 2.6490 no . 4_565
O1 H22A 3.5239 no . 4_665
O1 H22C 2.9881 no . 4_665
O2 H12 3.5485 no . 1_655
O2 H16 3.2433 no . 3_545
O2 H17 2.6131 no . 3_545
O2 H22B 2.6115 no . 1_655
O3 H4 2.7628 no . 4_664
O3 H5 3.5061 no . 4_664
O3 H12 3.4151 no . 1_455
O4 H1 3.5173 no . 1_455
O4 H21A 2.6555 no . 2_466
O4 H21B 3.0305 no . 2_466
O4 H21C 2.5605 no . 1_455
O4 H21C 3.3807 no . 2_466
C2 H4 3.5377 no . 1_455
C2 H22A 3.2537 no . 4_565
C4 H15 3.0378 no . 4_565
C4 H22C 3.5600 no . 4_665
C5 H15 2.9884 no . 4_565
C5 H15 3.5867 no . 4_665
C5 H16 3.5160 no . 4_565
C6 H6 3.1072 no . 2_456
C6 H6 3.4580 no . 2_556
C6 H16 3.4068 no . 3_645
C7 H5 3.5856 no . 1_455
C7 H6 3.4356 no . 2_456
C7 H16 3.4163 no . 3_545
C8 H5 3.5497 no . 1_455
C8 H12 3.5171 no . 1_655
C9 H12 3.4015 no . 1_655
C9 H22B 3.2795 no . 1_655
C13 H4 3.4171 no . 4_664
C13 H15 3.5214 no . 1_655
C14 H5 3.4075 no . 4_664
C15 H5 2.9551 no . 4_664
C16 H5 3.5649 no . 4_664
C16 H6 3.3696 no . 3_655
C16 H7 3.4387 no . 3_555
C16 H7 3.3096 no . 3_655
C17 H7 3.1966 no . 3_655
C17 H22B 3.1798 no . 3_555
C17 H22C 3.4755 no . 3_555
C18 H16 3.5214 no . 1_655
C18 H21A 3.4259 no . 2_366
C18 H22B 3.2310 no . 3_555
C19 H1 3.5023 no . 1_455
C19 H16 3.5023 no . 1_655
C20 H1 3.3646 no . 1_455
C20 H21C 3.2608 no . 1_455
C21 H18 3.5153 no . 2_566
C21 H21B 3.5672 no . 2_566
C21 H21C 3.3574 no . 2_466
C21 H22A 2.8464 no . 4_565
C21 H22C 3.5336 no . 4_665
C22 H4 2.9814 no . 4_664
C22 H17 3.1120 no . 3_545
C22 H18 3.0286 no . 3_545
C22 H21B 3.4542 no . 4_564
H1 O1 3.4325 no . 1_455
H1 O4 3.5173 no . 1_655
H1 C19 3.5023 no . 1_655
H1 C20 3.3646 no . 1_655
H1 H21A 3.5105 no . 2_466
H1 H21C 3.2254 no . 1_455
H4 O3 2.7628 no . 4_665
H4 C2 3.5377 no . 1_655
H4 C13 3.4171 no . 4_665
H4 C22 2.9814 no . 4_665
H4 H15 3.1119 no . 4_565
H4 H22A 3.0386 no . 4_665
H4 H22C 2.6551 no . 4_665
H5 O3 3.5061 no . 4_665
H5 C7 3.5856 no . 1_655
H5 C8 3.5497 no . 1_655
H5 C14 3.4075 no . 4_665
H5 C15 2.9551 no . 4_665
H5 C16 3.5649 no . 4_665
H5 H6 3.0871 no . 2_556
H5 H7 3.5969 no . 2_556
H5 H15 3.0116 no . 4_565
H5 H15 2.7482 no . 4_665
H5 H16 3.1842 no . 4_565
H6 C6 3.4580 no . 2_456
H6 C6 3.1072 no . 2_556
H6 C7 3.4356 no . 2_556
H6 C16 3.3696 no . 3_645
H6 H5 3.0871 no . 2_456
H6 H6 2.7778 no . 2_456
H6 H6 2.7778 no . 2_556
H6 H7 3.5414 no . 1_655
H6 H7 3.3653 no . 2_556
H6 H16 2.9200 no . 3_645
H7 C16 3.4387 no . 3_545
H7 C16 3.3096 no . 3_645
H7 C17 3.1966 no . 3_645
H7 H5 3.5969 no . 2_456
H7 H6 3.5414 no . 1_455
H7 H6 3.3653 no . 2_456
H7 H16 2.5631 no . 3_545
H7 H16 3.3607 no . 3_645
H7 H17 3.1662 no . 3_645
H12 O2 3.5485 no . 1_455
H12 O3 3.4151 no . 1_655
H12 C8 3.5171 no . 1_455
H12 C9 3.4015 no . 1_455
H12 H17 2.9656 no . 3_545
H12 H22B 3.2900 no . 1_655
H15 C4 3.0378 no . 4_564
H15 C5 2.9884 no . 4_564
H15 C5 3.5867 no . 4_664
H15 C13 3.5214 no . 1_455
H15 H4 3.1119 no . 4_564
H15 H5 3.0116 no . 4_564
H15 H5 2.7482 no . 4_664
H16 O2 3.2433 no . 3_555
H16 C5 3.5160 no . 4_564
H16 C6 3.4068 no . 3_655
H16 C7 3.4163 no . 3_555
H16 C18 3.5214 no . 1_455
H16 C19 3.5023 no . 1_455
H16 H5 3.1842 no . 4_564
H16 H6 2.9200 no . 3_655
H16 H7 2.5631 no . 3_555
H16 H7 3.3607 no . 3_655
H17 O2 2.6131 no . 3_555
H17 C22 3.1120 no . 3_555
H17 H7 3.1662 no . 3_655
H17 H12 2.9656 no . 3_555
H17 H18 3.5022 no . 1_455
H17 H21A 3.5234 no . 2_366
H17 H22A 3.5602 no . 3_555
H17 H22B 3.3659 no . 3_455
H17 H22B 2.6265 no . 3_555
H17 H22C 2.7690 no . 3_555
H18 C21 3.5153 no . 2_466
H18 C22 3.0286 no . 3_555
H18 H17 3.5022 no . 1_655
H18 H21A 3.0197 no . 2_366
H18 H21A 3.1381 no . 2_466
H18 H21B 3.0009 no . 2_466
H18 H22A 2.7932 no . 3_555
H18 H22B 2.7360 no . 3_555
H18 H22C 3.0496 no . 3_555
H21A O4 2.6555 no . 2_566
H21A C18 3.4259 no . 2_666
H21A H1 3.5105 no . 2_566
H21A H17 3.5234 no . 2_666
H21A H18 3.1381 no . 2_566
H21A H18 3.0197 no . 2_666
H21A H21B 3.2781 no . 1_655
H21A H21B 3.5406 no . 2_566
H21A H21C 3.5704 no . 2_466
H21A H21C 3.4626 no . 2_566
H21A H22A 2.8739 no . 4_565
H21A H22A 3.5318 no . 4_665
H21A H22C 3.0607 no . 4_665
H21B O4 3.0305 no . 2_566
H21B C21 3.5672 no . 2_466
H21B C22 3.4542 no . 4_565
H21B H18 3.0009 no . 2_566
H21B H21A 3.2781 no . 1_455
H21B H21A 3.5406 no . 2_466
H21B H21C 3.3918 no . 1_455
H21B H21C 2.8086 no . 2_466
H21B H22A 2.5564 no . 4_565
H21C O4 2.5605 no . 1_655
H21C O4 3.3807 no . 2_566
H21C C20 3.2608 no . 1_655
H21C C21 3.3574 no . 2_566
H21C H1 3.2254 no . 1_655
H21C H21A 3.4626 no . 2_466
H21C H21A 3.5704 no . 2_566
H21C H21B 3.3918 no . 1_655
H21C H21B 2.8086 no . 2_566
H21C H21C 3.1980 no . 2_466
H21C H21C 3.1980 no . 2_566
H22A O1 2.6490 no . 4_564
H22A O1 3.5239 no . 4_664
H22A C2 3.2537 no . 4_564
H22A C21 2.8464 no . 4_564
H22A H4 3.0386 no . 4_664
H22A H17 3.5602 no . 3_545
H22A H18 2.7932 no . 3_545
H22A H21A 2.8739 no . 4_564
H22A H21A 3.5318 no . 4_664
H22A H21B 2.5564 no . 4_564
H22A H22C 3.1765 no . 1_455
H22B O2 2.6115 no . 1_455
H22B C9 3.2795 no . 1_455
H22B C17 3.1798 no . 3_545
H22B C18 3.2310 no . 3_545
H22B H12 3.2900 no . 1_455
H22B H17 3.3659 no . 3_445
H22B H17 2.6265 no . 3_545
H22B H18 2.7360 no . 3_545
H22B H22C 3.5361 no . 1_455
H22C O1 2.9881 no . 4_664
H22C C4 3.5600 no . 4_664
H22C C17 3.4755 no . 3_545
H22C C21 3.5336 no . 4_664
H22C H4 2.6551 no . 4_664
H22C H17 2.7690 no . 3_545
H22C H18 3.0496 no . 3_545
H22C H21A 3.0607 no . 4_664
H22C H22A 3.1765 no . 1_655
H22C H22B 3.5361 no . 1_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_common            BNQ-Me
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BNQ-Et_(2b)
_database_code_depnum_ccdc_archive 'CCDC 1031324'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H20 O4'
_chemical_formula_moiety         'C24 H20 O4'
_chemical_formula_weight         372.42
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.2447(3)
_cell_length_b                   4.98276(9)
_cell_length_c                   15.1193(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.2547(10)
_cell_angle_gamma                90.0000
_cell_volume                     920.97(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7573
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      68.22
_cell_measurement_temperature    270
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.028
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392.00
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_T_max  0.980

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            9776
_diffrn_reflns_av_R_equivalents  0.1752
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1664
_reflns_number_gt                1065
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1527
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1664
_refine_ls_number_parameters     127
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0001P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.31529(12) 0.5859(3) 0.57198(10) 0.0597(6) Uani 1.0 4 d . . .
O2 O 0.48938(11) 1.0978(3) 0.29527(8) 0.0436(5) Uani 1.0 4 d . . .
C1 C 0.46921(15) 0.6039(4) 0.47876(12) 0.0343(6) Uani 1.0 4 d . . .
C2 C 0.35847(17) 0.6828(4) 0.50760(13) 0.0380(6) Uani 1.0 4 d . . .
C3 C 0.29725(16) 0.8942(4) 0.45621(12) 0.0367(6) Uani 1.0 4 d . . .
C4 C 0.19186(16) 0.9613(5) 0.47928(14) 0.0466(6) Uani 1.0 4 d . . .
C5 C 0.13320(18) 1.1599(5) 0.43351(15) 0.0528(7) Uani 1.0 4 d . . .
C6 C 0.17862(18) 1.2940(5) 0.36488(15) 0.0507(7) Uani 1.0 4 d . . .
C7 C 0.28314(18) 1.2314(4) 0.34079(13) 0.0427(6) Uani 1.0 4 d . . .
C8 C 0.34306(15) 1.0289(4) 0.38611(12) 0.0353(6) Uani 1.0 4 d . . .
C9 C 0.45204(16) 0.9521(4) 0.36360(13) 0.0357(6) Uani 1.0 4 d . . .
C10 C 0.50934(16) 0.7539(4) 0.40619(12) 0.0374(6) Uani 1.0 4 d . . .
C11 C 0.59199(17) 1.0218(5) 0.26047(14) 0.0491(7) Uani 1.0 4 d . . .
C12 C 0.6100(2) 1.2033(5) 0.18411(16) 0.0680(8) Uani 1.0 4 d . . .
H4 H 0.1609 0.8720 0.5257 0.0559 Uiso 1.0 4 calc R . .
H5 H 0.0629 1.2028 0.4491 0.0634 Uiso 1.0 4 calc R . .
H6 H 0.1389 1.4275 0.3345 0.0609 Uiso 1.0 4 calc R . .
H7 H 0.3135 1.3235 0.2947 0.0512 Uiso 1.0 4 calc R . .
H10 H 0.5784 0.7125 0.3875 0.0448 Uiso 1.0 4 calc R . .
H11A H 0.5894 0.8363 0.2411 0.0589 Uiso 1.0 4 calc R . .
H11B H 0.6510 1.0412 0.3056 0.0589 Uiso 1.0 4 calc R . .
H12A H 0.6288 1.3794 0.2057 0.0816 Uiso 1.0 4 calc R . .
H12B H 0.5444 1.2128 0.1464 0.0816 Uiso 1.0 4 calc R . .
H12C H 0.6685 1.1343 0.1511 0.0816 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.232(3) yes . .
O2 C9 1.363(3) yes . .
O2 C11 1.440(3) yes . .
C1 C1 1.414(3) yes . 3_666
C1 C2 1.500(3) yes . .
C1 C10 1.437(3) yes . .
C2 C3 1.486(3) yes . .
C3 C4 1.396(3) yes . .
C3 C8 1.399(3) yes . .
C4 C5 1.385(3) yes . .
C5 C6 1.378(4) yes . .
C6 C7 1.386(4) yes . .
C7 C8 1.403(3) yes . .
C8 C9 1.447(3) yes . .
C9 C10 1.353(3) yes . .
C11 C12 1.493(4) yes . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C10 H10 0.930 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.960 no . .
C12 H12B 0.960 no . .
C12 H12C 0.960 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C9 O2 C11 118.32(15) yes . . .
C1 C1 C2 121.83(17) yes 3_666 . .
C1 C1 C10 122.08(17) yes 3_666 . .
C2 C1 C10 116.08(17) yes . . .
O1 C2 C1 124.22(18) yes . . .
O1 C2 C3 117.66(19) yes . . .
C1 C2 C3 118.11(17) yes . . .
C2 C3 C4 119.01(18) yes . . .
C2 C3 C8 121.62(18) yes . . .
C4 C3 C8 119.36(18) yes . . .
C3 C4 C5 120.4(2) yes . . .
C4 C5 C6 120.2(2) yes . . .
C5 C6 C7 120.5(2) yes . . .
C6 C7 C8 119.90(19) yes . . .
C3 C8 C7 119.62(18) yes . . .
C3 C8 C9 117.77(17) yes . . .
C7 C8 C9 122.61(18) yes . . .
O2 C9 C8 113.02(16) yes . . .
O2 C9 C10 124.21(18) yes . . .
C8 C9 C10 122.77(19) yes . . .
C1 C10 C9 123.53(19) yes . . .
O2 C11 C12 107.10(18) yes . . .
C3 C4 H4 119.770 no . . .
C5 C4 H4 119.781 no . . .
C4 C5 H5 119.898 no . . .
C6 C5 H5 119.905 no . . .
C5 C6 H6 119.771 no . . .
C7 C6 H6 119.764 no . . .
C6 C7 H7 120.055 no . . .
C8 C7 H7 120.043 no . . .
C1 C10 H10 118.236 no . . .
C9 C10 H10 118.233 no . . .
O2 C11 H11A 110.296 no . . .
O2 C11 H11B 110.295 no . . .
C12 C11 H11A 110.302 no . . .
C12 C11 H11B 110.303 no . . .
H11A C11 H11B 108.549 no . . .
C11 C12 H12A 109.463 no . . .
C11 C12 H12B 109.470 no . . .
C11 C12 H12C 109.467 no . . .
H12A C12 H12B 109.474 no . . .
H12A C12 H12C 109.471 no . . .
H12B C12 H12C 109.483 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C9 O2 C11 C12 177.08(14) no . . . .
C11 O2 C9 C8 -173.59(14) no . . . .
C11 O2 C9 C10 5.8(3) no . . . .
C1 C1 C2 O1 4.0(3) no 3_666 . . .
C1 C1 C2 C3 -176.97(15) no 3_666 . . .
C2 C1 C1 C2 -180(150082) no . . 3_666 3_666
C2 C1 C1 C10 0.7(3) no . . 3_666 3_666
C1 C1 C10 C9 179.35(16) no 3_666 . . .
C10 C1 C1 C2 -0.7(3) no . . 3_666 3_666
C10 C1 C1 C10 180(150082) no . . 3_666 3_666
C2 C1 C10 C9 -1.3(3) no . . . .
C10 C1 C2 O1 -175.38(17) no . . . .
C10 C1 C2 C3 3.7(3) no . . . .
O1 C2 C3 C4 -4.0(3) no . . . .
O1 C2 C3 C8 175.35(16) no . . . .
C1 C2 C3 C4 176.91(15) no . . . .
C1 C2 C3 C8 -3.8(3) no . . . .
C2 C3 C4 C5 179.12(16) no . . . .
C2 C3 C8 C7 -178.53(15) no . . . .
C2 C3 C8 C9 1.3(3) no . . . .
C4 C3 C8 C7 0.8(3) no . . . .
C4 C3 C8 C9 -179.43(16) no . . . .
C8 C3 C4 C5 -0.2(3) no . . . .
C3 C4 C5 C6 -0.3(3) no . . . .
C4 C5 C6 C7 0.2(4) no . . . .
C5 C6 C7 C8 0.4(3) no . . . .
C6 C7 C8 C3 -0.9(3) no . . . .
C6 C7 C8 C9 179.33(17) no . . . .
C3 C8 C9 O2 -179.23(15) no . . . .
C3 C8 C9 C10 1.3(3) no . . . .
C7 C8 C9 O2 0.6(3) no . . . .
C7 C8 C9 C10 -178.87(17) no . . . .
O2 C9 C10 C1 179.36(15) no . . . .
C8 C9 C10 C1 -1.3(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C1 2.945(3) no . 3_666
O1 C4 2.740(3) no . .
O1 C10 2.740(3) no . 3_666
O2 C7 2.737(3) no . .
C1 C8 2.930(3) no . .
C2 C9 2.853(3) no . .
C2 C10 2.969(3) no . 3_666
C3 C6 2.785(3) no . .
C3 C10 2.833(3) no . .
C4 C7 2.777(3) no . .
C5 C8 2.784(3) no . .
C10 C11 2.813(3) no . .
O1 O2 3.419(2) no . 3_676
O1 C11 3.347(3) no . 3_676
O1 C12 3.428(3) no . 4_465
O2 O1 3.419(2) no . 3_676
O2 C2 3.594(3) no . 3_676
O2 C6 3.438(3) no . 2_545
C1 C7 3.528(3) no . 1_545
C1 C8 3.509(3) no . 1_545
C1 C8 3.503(3) no . 3_676
C1 C9 3.353(3) no . 3_676
C2 O2 3.594(3) no . 3_676
C2 C6 3.566(3) no . 1_545
C2 C7 3.465(3) no . 1_545
C2 C9 3.460(3) no . 3_676
C2 C10 3.458(3) no . 3_676
C3 C6 3.568(3) no . 1_545
C3 C10 3.529(3) no . 3_676
C6 O2 3.438(3) no . 2_555
C6 C2 3.566(3) no . 1_565
C6 C3 3.568(3) no . 1_565
C7 C1 3.528(3) no . 1_565
C7 C2 3.465(3) no . 1_565
C8 C1 3.509(3) no . 1_565
C8 C1 3.503(3) no . 3_676
C9 C1 3.353(3) no . 3_676
C9 C2 3.460(3) no . 3_676
C10 C2 3.458(3) no . 3_676
C10 C3 3.529(3) no . 3_676
C11 O1 3.347(3) no . 3_676
C12 O1 3.428(3) no . 4_564
O1 H4 2.4386 no . .
O1 H10 2.0471 no . 3_666
O2 H7 2.4290 no . .
O2 H10 2.5777 no . .
O2 H12A 2.6416 no . .
O2 H12B 2.4533 no . .
O2 H12C 3.1847 no . .
C1 H10 2.6551 no . 3_666
C2 H4 2.6255 no . .
C2 H10 3.3358 no . .
C2 H10 2.6181 no . 3_666
C3 H5 3.2517 no . .
C3 H7 3.2617 no . .
C4 H6 3.2324 no . .
C5 H7 3.2364 no . .
C6 H4 3.2314 no . .
C7 H5 3.2367 no . .
C8 H4 3.2523 no . .
C8 H6 3.2531 no . .
C8 H10 3.2839 no . .
C9 H7 2.6809 no . .
C9 H11A 2.6361 no . .
C9 H11B 2.6723 no . .
C10 H11A 2.7642 no . .
C10 H11B 2.7692 no . .
C11 H10 2.4753 no . .
H4 H5 2.3103 no . .
H5 H6 2.3033 no . .
H6 H7 2.3134 no . .
H10 H11A 2.3095 no . .
H10 H11B 2.2648 no . .
H11A H12A 2.8055 no . .
H11A H12B 2.4044 no . .
H11A H12C 2.2682 no . .
H11B H12A 2.2686 no . .
H11B H12B 2.8056 no . .
H11B H12C 2.4038 no . .
O1 H11B 2.6382 no . 3_676
O1 H12A 3.3957 no . 3_676
O1 H12C 2.4712 no . 4_465
O2 H6 2.5856 no . 2_545
O2 H10 3.5133 no . 1_565
C1 H7 3.5680 no . 1_545
C2 H10 3.4716 no . 3_676
C2 H11B 3.1490 no . 3_676
C3 H6 3.4856 no . 1_545
C3 H10 3.3667 no . 3_676
C4 H5 3.4578 no . 3_576
C4 H6 3.4821 no . 1_545
C4 H12B 3.5898 no . 2_545
C4 H12B 3.5783 no . 4_475
C4 H12C 3.3126 no . 4_475
C5 H5 3.5588 no . 3_576
C5 H12B 3.2942 no . 2_545
C5 H12B 3.5137 no . 4_475
C5 H12C 3.4493 no . 4_475
C6 H7 3.3689 no . 2_545
C6 H7 3.5799 no . 2_555
C6 H11A 3.5755 no . 2_555
C6 H12B 3.4329 no . 2_555
C7 H6 3.2430 no . 2_545
C7 H7 3.0742 no . 2_545
C8 H6 3.3932 no . 2_545
C8 H7 3.4057 no . 2_545
C9 H6 3.1379 no . 2_545
C10 H7 3.5681 no . 1_545
C11 H6 3.1324 no . 2_545
C11 H12A 3.3431 no . 1_545
C11 H12A 3.5007 no . 2_645
C12 H4 3.2823 no . 4_574
C12 H5 3.5970 no . 4_574
C12 H6 3.3403 no . 2_545
C12 H11A 3.2831 no . 1_565
C12 H11B 3.3724 no . 2_655
H4 C12 3.2823 no . 4_475
H4 H5 2.8127 no . 3_576
H4 H11A 3.5733 no . 4_465
H4 H11B 3.3665 no . 3_676
H4 H12A 3.0367 no . 4_475
H4 H12B 3.1534 no . 4_475
H4 H12C 3.1536 no . 4_465
H4 H12C 3.1041 no . 4_475
H5 C4 3.4578 no . 3_576
H5 C5 3.5588 no . 3_576
H5 C12 3.5970 no . 4_475
H5 H4 2.8127 no . 3_576
H5 H5 3.0157 no . 3_576
H5 H11A 3.4035 no . 2_555
H5 H12B 3.0920 no . 2_545
H5 H12B 3.1710 no . 2_555
H5 H12B 3.0334 no . 4_475
H5 H12C 3.3470 no . 4_475
H6 O2 2.5856 no . 2_555
H6 C3 3.4856 no . 1_565
H6 C4 3.4821 no . 1_565
H6 C7 3.2430 no . 2_555
H6 C8 3.3932 no . 2_555
H6 C9 3.1379 no . 2_555
H6 C11 3.1324 no . 2_555
H6 C12 3.3403 no . 2_555
H6 H7 2.8595 no . 2_555
H6 H11A 2.9936 no . 2_555
H6 H12B 2.6853 no . 2_555
H7 C1 3.5680 no . 1_565
H7 C6 3.5799 no . 2_545
H7 C6 3.3689 no . 2_555
H7 C7 3.0742 no . 2_555
H7 C8 3.4057 no . 2_555
H7 C10 3.5681 no . 1_565
H7 H6 2.8595 no . 2_545
H7 H7 3.1957 no . 2_545
H7 H7 3.1957 no . 2_555
H10 O2 3.5133 no . 1_545
H10 C2 3.4716 no . 3_676
H10 C3 3.3667 no . 3_676
H10 H12A 3.2983 no . 1_545
H10 H12C 3.2090 no . 2_645
H11A C6 3.5755 no . 2_545
H11A C12 3.2831 no . 1_545
H11A H4 3.5733 no . 4_564
H11A H5 3.4035 no . 2_545
H11A H6 2.9936 no . 2_545
H11A H12A 2.3936 no . 1_545
H11A H12A 3.5047 no . 2_645
H11A H12B 3.4517 no . 1_545
H11A H12C 3.4508 no . 2_645
H11B O1 2.6382 no . 3_676
H11B C2 3.1490 no . 3_676
H11B C12 3.3724 no . 2_645
H11B H4 3.3665 no . 3_676
H11B H12A 2.8292 no . 2_645
H11B H12C 3.0431 no . 2_645
H12A O1 3.3957 no . 3_676
H12A C11 3.3431 no . 1_565
H12A C11 3.5007 no . 2_655
H12A H4 3.0367 no . 4_574
H12A H10 3.2983 no . 1_565
H12A H11A 2.3936 no . 1_565
H12A H11A 3.5047 no . 2_655
H12A H11B 2.8292 no . 2_655
H12A H12C 3.4420 no . 2_655
H12B C4 3.5898 no . 2_555
H12B C4 3.5783 no . 4_574
H12B C5 3.2942 no . 2_555
H12B C5 3.5137 no . 4_574
H12B C6 3.4329 no . 2_545
H12B H4 3.1534 no . 4_574
H12B H5 3.1710 no . 2_545
H12B H5 3.0920 no . 2_555
H12B H5 3.0334 no . 4_574
H12B H6 2.6853 no . 2_545
H12B H11A 3.4517 no . 1_565
H12C O1 2.4712 no . 4_564
H12C C4 3.3126 no . 4_574
H12C C5 3.4493 no . 4_574
H12C H4 3.1536 no . 4_564
H12C H4 3.1041 no . 4_574
H12C H5 3.3470 no . 4_574
H12C H10 3.2090 no . 2_655
H12C H11A 3.4508 no . 2_655
H12C H11B 3.0431 no . 2_655
H12C H12A 3.4420 no . 2_645

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_common            BNQ-Et
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BNQ-iPr_(2c)
_database_code_depnum_ccdc_archive 'CCDC 1031325'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H24 O4'
_chemical_formula_moiety         'C26 H24 O4'
_chemical_formula_weight         400.47
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
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,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   29.3578(7)
_cell_length_b                   4.30530(12)
_cell_length_c                   18.6433(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.4371(13)
_cell_angle_gamma                90.0000
_cell_volume                     2072.08(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7026
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      68.20
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848.00
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  0.969

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            10867
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_theta_max         68.20
_diffrn_reflns_theta_full        68.20
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1866
_reflns_number_gt                1126
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0904
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1866
_refine_ls_number_parameters     136
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0100P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.150
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.28026(5) 0.9837(5) 0.40156(10) 0.0983(7) Uani 1.0 8 d . . .
O2 O 0.09230(5) 1.0646(4) 0.39111(8) 0.0658(5) Uani 1.0 8 d . . .
C1 C 0.23922(7) 0.9944(6) 0.40388(12) 0.0592(6) Uani 1.0 8 d . . .
C2 C 0.19584(7) 1.1727(5) 0.33952(11) 0.0528(6) Uani 1.0 8 d . . .
C3 C 0.20302(8) 1.3186(6) 0.27892(12) 0.0625(6) Uani 1.0 8 d . . .
C4 C 0.16374(8) 1.4839(6) 0.21766(13) 0.0684(7) Uani 1.0 8 d . . .
C5 C 0.11622(8) 1.5090(6) 0.21617(13) 0.0697(7) Uani 1.0 8 d . . .
C6 C 0.10801(8) 1.3662(6) 0.27520(12) 0.0623(6) Uani 1.0 8 d . . .
C7 C 0.14761(7) 1.1969(5) 0.33727(11) 0.0516(6) Uani 1.0 8 d . . .
C8 C 0.14122(7) 1.0347(5) 0.40044(12) 0.0533(6) Uani 1.0 8 d . . .
C9 C 0.17978(7) 0.8727(5) 0.46062(12) 0.0559(6) Uani 1.0 8 d . . .
C10 C 0.23043(6) 0.8367(5) 0.46823(11) 0.0514(6) Uani 1.0 8 d . . .
C11 C 0.07749(7) 0.8787(6) 0.44102(13) 0.0656(7) Uani 1.0 8 d . . .
C12 C 0.09387(9) 1.0305(7) 0.52239(14) 0.0868(8) Uani 1.0 8 d . . .
C13 C 0.01929(8) 0.8427(8) 0.39183(16) 0.1018(10) Uani 1.0 8 d . . .
H3 H 0.2349 1.3039 0.2800 0.0750 Uiso 1.0 8 calc R . .
H4 H 0.1690 1.5785 0.1773 0.0820 Uiso 1.0 8 calc R . .
H5 H 0.0897 1.6230 0.1751 0.0836 Uiso 1.0 8 calc R . .
H6 H 0.0760 1.3829 0.2736 0.0747 Uiso 1.0 8 calc R . .
H9 H 0.1731 0.7785 0.4996 0.0670 Uiso 1.0 8 calc R . .
H11 H 0.0938 0.6738 0.4496 0.0787 Uiso 1.0 8 calc R . .
H12A H 0.0751 1.2213 0.5145 0.1041 Uiso 1.0 8 calc R . .
H12B H 0.1303 1.0734 0.5482 0.1041 Uiso 1.0 8 calc R . .
H12C H 0.0866 0.8939 0.5563 0.1041 Uiso 1.0 8 calc R . .
H13A H 0.0072 0.7086 0.4204 0.1222 Uiso 1.0 8 calc R . .
H13B H 0.0106 0.7541 0.3396 0.1222 Uiso 1.0 8 calc R . .
H13C H 0.0031 1.0425 0.3843 0.1222 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.227(3) yes . .
O2 C8 1.368(3) yes . .
O2 C11 1.443(4) yes . .
C1 C2 1.482(3) yes . .
C1 C10 1.504(4) yes . .
C2 C3 1.394(4) yes . .
C2 C7 1.400(4) yes . .
C3 C4 1.373(3) yes . .
C4 C5 1.386(4) yes . .
C5 C6 1.378(4) yes . .
C6 C7 1.393(3) yes . .
C7 C8 1.456(4) yes . .
C8 C9 1.348(3) yes . .
C9 C10 1.433(3) yes . .
C10 C10 1.409(3) yes . 7_566
C11 C12 1.505(4) yes . .
C11 C13 1.514(3) yes . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C9 H9 0.930 no . .
C11 H11 0.980 no . .
C12 H12A 0.960 no . .
C12 H12B 0.960 no . .
C12 H12C 0.960 no . .
C13 H13A 0.960 no . .
C13 H13B 0.960 no . .
C13 H13C 0.960 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C8 O2 C11 119.11(16) yes . . .
O1 C1 C2 118.1(3) yes . . .
O1 C1 C10 123.75(17) yes . . .
C2 C1 C10 118.17(19) yes . . .
C1 C2 C3 119.1(2) yes . . .
C1 C2 C7 122.0(2) yes . . .
C3 C2 C7 118.89(17) yes . . .
C2 C3 C4 121.1(3) yes . . .
C3 C4 C5 119.7(3) yes . . .
C4 C5 C6 120.4(2) yes . . .
C5 C6 C7 120.2(3) yes . . .
C2 C7 C6 119.7(3) yes . . .
C2 C7 C8 117.25(16) yes . . .
C6 C7 C8 123.0(2) yes . . .
O2 C8 C7 112.57(16) yes . . .
O2 C8 C9 124.7(3) yes . . .
C7 C8 C9 122.7(3) yes . . .
C8 C9 C10 124.0(3) yes . . .
C1 C10 C9 115.87(16) yes . . .
C1 C10 C10 121.93(18) yes . . 7_566
C9 C10 C10 122.2(2) yes . . 7_566
O2 C11 C12 111.1(2) yes . . .
O2 C11 C13 105.42(18) yes . . .
C12 C11 C13 112.4(3) yes . . .
C2 C3 H3 119.450 no . . .
C4 C3 H3 119.456 no . . .
C3 C4 H4 120.151 no . . .
C5 C4 H4 120.136 no . . .
C4 C5 H5 119.798 no . . .
C6 C5 H5 119.806 no . . .
C5 C6 H6 119.919 no . . .
C7 C6 H6 119.909 no . . .
C8 C9 H9 118.014 no . . .
C10 C9 H9 118.018 no . . .
O2 C11 H11 109.278 no . . .
C12 C11 H11 109.278 no . . .
C13 C11 H11 109.270 no . . .
C11 C12 H12A 109.467 no . . .
C11 C12 H12B 109.461 no . . .
C11 C12 H12C 109.468 no . . .
H12A C12 H12B 109.476 no . . .
H12A C12 H12C 109.464 no . . .
H12B C12 H12C 109.491 no . . .
C11 C13 H13A 109.468 no . . .
C11 C13 H13B 109.478 no . . .
C11 C13 H13C 109.477 no . . .
H13A C13 H13B 109.466 no . . .
H13A C13 H13C 109.473 no . . .
H13B C13 H13C 109.465 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C8 O2 C11 C12 84.8(3) no . . . .
C8 O2 C11 C13 -153.19(16) no . . . .
C11 O2 C8 C7 170.44(16) no . . . .
C11 O2 C8 C9 -9.1(3) no . . . .
O1 C1 C2 C3 0.4(3) no . . . .
O1 C1 C2 C7 179.86(18) no . . . .
O1 C1 C10 C9 -179.45(19) no . . . .
O1 C1 C10 C10 0.3(4) no . . . 7_566
C2 C1 C10 C9 0.5(3) no . . . .
C2 C1 C10 C10 -179.81(17) no . . . 7_566
C10 C1 C2 C3 -179.50(16) no . . . .
C10 C1 C2 C7 -0.1(3) no . . . .
C1 C2 C3 C4 179.39(17) no . . . .
C1 C2 C7 C6 -179.70(17) no . . . .
C1 C2 C7 C8 -1.0(3) no . . . .
C3 C2 C7 C6 -0.3(3) no . . . .
C3 C2 C7 C8 178.48(17) no . . . .
C7 C2 C3 C4 -0.1(3) no . . . .
C2 C3 C4 C5 0.6(4) no . . . .
C3 C4 C5 C6 -0.8(4) no . . . .
C4 C5 C6 C7 0.5(4) no . . . .
C5 C6 C7 C2 0.1(3) no . . . .
C5 C6 C7 C8 -178.61(18) no . . . .
C2 C7 C8 O2 -177.92(17) no . . . .
C2 C7 C8 C9 1.7(3) no . . . .
C6 C7 C8 O2 0.8(3) no . . . .
C6 C7 C8 C9 -179.63(18) no . . . .
O2 C8 C9 C10 178.23(17) no . . . .
C7 C8 C9 C10 -1.3(4) no . . . .
C8 C9 C10 C1 0.2(3) no . . . .
C8 C9 C10 C10 -179.52(18) no . . . 7_566
C1 C10 C10 C1 -180(268436) no . . 7_566 7_566
C1 C10 C10 C9 0.3(3) no . . 7_566 7_566
C9 C10 C10 C1 -0.3(3) no . . 7_566 7_566
C9 C10 C10 C9 180(263367) no . . 7_566 7_566

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C3 2.741(3) no . .
O1 C9 2.732(3) no . 7_566
O1 C10 2.936(3) no . 7_566
O2 C6 2.742(3) no . .
C1 C8 2.852(4) no . .
C1 C9 2.969(3) no . 7_566
C2 C5 2.780(3) no . .
C2 C9 2.829(4) no . .
C3 C6 2.765(4) no . .
C4 C7 2.780(4) no . .
C7 C10 2.937(3) no . .
C8 C12 3.180(4) no . .
C9 C11 2.847(4) no . .
C9 C12 3.304(4) no . .
O1 C4 3.335(4) no . 6_545
O1 C9 3.576(3) no . 7_576
C1 C3 3.559(4) no . 1_545
C1 C10 3.571(3) no . 7_576
C2 C4 3.578(4) no . 1_545
C2 C10 3.555(3) no . 1_565
C3 C1 3.559(4) no . 1_565
C4 O1 3.335(4) no . 6_555
C4 C2 3.578(4) no . 1_565
C5 C7 3.569(4) no . 1_565
C6 C8 3.538(3) no . 1_565
C7 C5 3.569(4) no . 1_545
C7 C9 3.546(3) no . 1_565
C8 C6 3.538(3) no . 1_545
C9 O1 3.576(3) no . 7_576
C9 C7 3.546(3) no . 1_545
C10 C1 3.571(3) no . 7_576
C10 C2 3.555(3) no . 1_545
O1 H3 2.4362 no . .
O1 H9 2.0355 no . 7_566
O1 H11 3.4723 no . 7_566
O1 H12B 3.3429 no . 7_566
O2 H6 2.4303 no . .
O2 H9 2.5817 no . .
O2 H12A 2.6663 no . .
O2 H12B 2.5903 no . .
O2 H12C 3.2479 no . .
O2 H13A 3.1909 no . .
O2 H13B 2.5039 no . .
O2 H13C 2.5615 no . .
C1 H3 2.6172 no . .
C1 H9 3.3332 no . .
C1 H9 2.6140 no . 7_566
C2 H4 3.2474 no . .
C2 H6 3.2554 no . .
C3 H5 3.2243 no . .
C4 H6 3.2370 no . .
C5 H3 3.2243 no . .
C6 H4 3.2372 no . .
C7 H3 3.2457 no . .
C7 H5 3.2406 no . .
C7 H9 3.2867 no . .
C8 H6 2.6824 no . .
C8 H11 2.5307 no . .
C8 H12A 3.5868 no . .
C8 H12B 2.9248 no . .
C9 H11 2.5786 no . .
C9 H12B 2.7882 no . .
C10 H9 2.6470 no . 7_566
C11 H9 2.5178 no . .
C12 H9 2.7773 no . .
C12 H13A 2.7203 no . .
C12 H13B 3.3274 no . .
C12 H13C 2.6825 no . .
C13 H12A 2.6472 no . .
C13 H12B 3.3261 no . .
C13 H12C 2.7540 no . .
H3 H4 2.2979 no . .
H4 H5 2.3155 no . .
H5 H6 2.3046 no . .
H9 H11 2.1034 no . .
H9 H12A 3.5707 no . .
H9 H12B 2.2568 no . .
H9 H12C 3.2222 no . .
H11 H12A 2.8208 no . .
H11 H12B 2.3688 no . .
H11 H12C 2.3035 no . .
H11 H13A 2.3371 no . .
H11 H13B 2.3499 no . .
H11 H13C 2.8291 no . .
H12A H13A 2.9318 no . .
H12A H13B 3.5196 no . .
H12A H13C 2.4637 no . .
H12B H13C 3.5263 no . .
H12C H13A 2.6192 no . .
H12C H13C 3.0353 no . .
O1 H3 3.5499 no . 1_545
O1 H3 3.2887 no . 6_545
O1 H4 2.5763 no . 6_545
O1 H9 3.5998 no . 7_576
O1 H12B 3.0100 no . 7_576
O2 H6 3.5558 no . 1_545
O2 H11 2.8325 no . 1_565
C3 H3 3.3673 no . 6_545
C3 H3 3.2851 no . 6_555
C3 H4 3.5968 no . 1_545
C3 H4 3.5965 no . 6_545
C4 H3 3.2591 no . 6_555
C4 H12B 3.4099 no . 4_584
C4 H12C 3.2149 no . 4_574
C5 H12A 3.5516 no . 4_584
C5 H12C 3.1902 no . 4_574
C5 H13A 3.4012 no . 2_565
C5 H13B 3.5167 no . 2_565
C6 H13B 3.5208 no . 2_565
C6 H13C 3.4913 no . 2_555
C8 H6 3.5812 no . 1_545
C8 H9 3.5913 no . 1_565
C8 H11 3.4000 no . 1_565
C11 H11 3.4499 no . 1_565
C11 H12A 3.1597 no . 1_545
C12 H4 3.1583 no . 4_585
C12 H5 3.2672 no . 4_585
C12 H11 3.0839 no . 1_565
C12 H12A 3.5193 no . 1_545
C13 H5 2.9817 no . 2_545
C13 H12A 3.3922 no . 1_545
C13 H13C 3.4711 no . 1_545
H3 O1 3.5499 no . 1_565
H3 O1 3.2887 no . 6_555
H3 C3 3.2851 no . 6_545
H3 C3 3.3673 no . 6_555
H3 C4 3.2591 no . 6_545
H3 H3 2.7580 no . 6_545
H3 H3 2.7580 no . 6_555
H3 H4 2.7186 no . 6_545
H4 O1 2.5763 no . 6_555
H4 C3 3.5968 no . 1_565
H4 C3 3.5965 no . 6_555
H4 C12 3.1583 no . 4_584
H4 H3 2.7186 no . 6_555
H4 H12A 3.0954 no . 4_584
H4 H12B 3.5154 no . 4_574
H4 H12B 2.5942 no . 4_584
H4 H12C 3.1436 no . 4_574
H4 H12C 3.3028 no . 4_584
H5 C12 3.2672 no . 4_584
H5 C13 2.9817 no . 2_565
H5 H12A 2.8932 no . 4_584
H5 H12B 3.3789 no . 4_584
H5 H12C 3.1093 no . 4_574
H5 H12C 3.0073 no . 4_584
H5 H13A 2.5654 no . 2_565
H5 H13B 2.8805 no . 2_565
H5 H13C 3.4680 no . 2_555
H5 H13C 3.0074 no . 2_565
H6 O2 3.5558 no . 1_565
H6 C8 3.5812 no . 1_565
H6 H11 3.3121 no . 1_565
H6 H13A 3.5493 no . 2_565
H6 H13B 3.1624 no . 1_565
H6 H13B 2.8908 no . 2_565
H6 H13C 3.1132 no . 2_555
H9 O1 3.5998 no . 7_576
H9 C8 3.5913 no . 1_545
H9 H12B 3.5635 no . 1_545
H11 O2 2.8325 no . 1_545
H11 C8 3.4000 no . 1_545
H11 C11 3.4499 no . 1_545
H11 C12 3.0839 no . 1_545
H11 H6 3.3121 no . 1_545
H11 H12A 2.4891 no . 1_545
H11 H12B 3.0553 no . 1_545
H11 H13C 3.5875 no . 1_545
H12A C5 3.5516 no . 4_585
H12A C11 3.1597 no . 1_565
H12A C12 3.5193 no . 1_565
H12A C13 3.3922 no . 1_565
H12A H4 3.0954 no . 4_585
H12A H5 2.8932 no . 4_585
H12A H11 2.4891 no . 1_565
H12A H12C 2.9756 no . 1_565
H12A H13A 2.8501 no . 1_565
H12A H13A 3.1946 no . 3_576
H12B O1 3.0100 no . 7_576
H12B C4 3.4099 no . 4_585
H12B H4 3.5154 no . 4_575
H12B H4 2.5942 no . 4_585
H12B H5 3.3789 no . 4_585
H12B H9 3.5635 no . 1_565
H12B H11 3.0553 no . 1_565
H12C C4 3.2149 no . 4_575
H12C C5 3.1902 no . 4_575
H12C H4 3.1436 no . 4_575
H12C H4 3.3028 no . 4_585
H12C H5 3.1093 no . 4_575
H12C H5 3.0073 no . 4_585
H12C H12A 2.9756 no . 1_545
H12C H13A 3.4411 no . 3_576
H12C H13C 3.3184 no . 3_576
H13A C5 3.4012 no . 2_545
H13A H5 2.5654 no . 2_545
H13A H6 3.5493 no . 2_545
H13A H12A 2.8501 no . 1_545
H13A H12A 3.1946 no . 3_576
H13A H12C 3.4411 no . 3_576
H13A H13C 2.9347 no . 1_545
H13B C5 3.5167 no . 2_545
H13B C6 3.5208 no . 2_545
H13B H5 2.8805 no . 2_545
H13B H6 3.1624 no . 1_545
H13B H6 2.8908 no . 2_545
H13B H13B 3.0939 no . 2_555
H13B H13C 3.2095 no . 1_545
H13C C6 3.4913 no . 2_555
H13C C13 3.4711 no . 1_565
H13C H5 3.0074 no . 2_545
H13C H5 3.4680 no . 2_555
H13C H6 3.1132 no . 2_555
H13C H11 3.5875 no . 1_565
H13C H12C 3.3184 no . 3_576
H13C H13A 2.9347 no . 1_565
H13C H13B 3.2095 no . 1_565

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_common            BNQ-iPr
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BNQ-Cy_(2d)
_database_code_depnum_ccdc_archive 'CCDC 1031326'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H32 O4'
_chemical_formula_moiety         'C32 H32 O4'
_chemical_formula_weight         480.58
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
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,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   23.0134(5)
_cell_length_b                   16.3860(3)
_cell_length_c                   15.4408(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 119.5322(9)
_cell_angle_gamma                90.0000
_cell_volume                     5066.20(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19476
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      68.25
_cell_measurement_temperature    272
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032.00
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.971

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      272
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            29069
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4599
_reflns_number_gt                2870
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1020
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4599
_refine_ls_number_parameters     325
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0001P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.60587(8) 0.65796(9) 0.39379(14) 0.0686(5) Uani 1.0 8 d . . .
O2 O 0.69265(7) 0.35181(9) 0.37693(12) 0.0590(5) Uani 1.0 8 d . . .
O3 O 0.49962(8) 0.37784(9) 0.38955(14) 0.0707(5) Uani 1.0 8 d . . .
O4 O 0.39170(8) 0.68123(9) 0.33704(14) 0.0684(5) Uani 1.0 8 d . . .
C1 C 0.57923(10) 0.51413(12) 0.37851(15) 0.0421(5) Uani 1.0 8 d . . .
C2 C 0.62255(11) 0.58646(13) 0.39254(16) 0.0490(6) Uani 1.0 8 d . . .
C3 C 0.69097(11) 0.57128(13) 0.40885(16) 0.0488(6) Uani 1.0 8 d . . .
C4 C 0.73386(12) 0.63727(15) 0.42906(19) 0.0651(7) Uani 1.0 8 d . . .
C5 C 0.79773(13) 0.62576(18) 0.4452(3) 0.0809(9) Uani 1.0 8 d . . .
C6 C 0.81886(13) 0.54810(18) 0.4389(3) 0.0794(9) Uani 1.0 8 d . . .
C7 C 0.77716(12) 0.48192(16) 0.41807(19) 0.0635(7) Uani 1.0 8 d . . .
C8 C 0.71287(11) 0.49266(14) 0.40425(16) 0.0487(6) Uani 1.0 8 d . . .
C9 C 0.66719(11) 0.42524(13) 0.38385(16) 0.0480(6) Uani 1.0 8 d . . .
C10 C 0.60575(10) 0.43628(13) 0.37332(15) 0.0470(6) Uani 1.0 8 d . . .
C11 C 0.51614(10) 0.52096(12) 0.37196(15) 0.0430(5) Uani 1.0 8 d . . .
C12 C 0.48439(11) 0.59864(13) 0.35926(16) 0.0506(6) Uani 1.0 8 d . . .
C13 C 0.42371(11) 0.60853(13) 0.35274(17) 0.0518(6) Uani 1.0 8 d . . .
C14 C 0.38553(11) 0.54085(14) 0.35878(16) 0.0496(6) Uani 1.0 8 d . . .
C15 C 0.32327(11) 0.55104(16) 0.35302(18) 0.0606(7) Uani 1.0 8 d . . .
C16 C 0.28886(12) 0.48414(17) 0.35791(19) 0.0670(7) Uani 1.0 8 d . . .
C17 C 0.31533(12) 0.40688(17) 0.36918(18) 0.0637(7) Uani 1.0 8 d . . .
C18 C 0.37698(11) 0.39606(15) 0.37596(16) 0.0556(6) Uani 1.0 8 d . . .
C19 C 0.41260(10) 0.46266(13) 0.37069(15) 0.0461(5) Uani 1.0 8 d . . .
C20 C 0.47866(11) 0.44837(13) 0.37767(16) 0.0473(6) Uani 1.0 8 d . . .
C21 C 0.64848(11) 0.28196(13) 0.34183(17) 0.0530(6) Uani 1.0 8 d . . .
C22 C 0.64129(12) 0.24126(14) 0.42382(17) 0.0557(6) Uani 1.0 8 d . . .
C23 C 0.59522(14) 0.16767(15) 0.3828(2) 0.0712(8) Uani 1.0 8 d . . .
C24 C 0.61908(16) 0.10780(16) 0.3318(3) 0.0850(9) Uani 1.0 8 d . . .
C25 C 0.63103(15) 0.14954(16) 0.2542(2) 0.0793(9) Uani 1.0 8 d . . .
C26 C 0.67770(13) 0.22244(14) 0.29794(19) 0.0649(7) Uani 1.0 8 d . . .
C27 C 0.42415(12) 0.75455(14) 0.33210(19) 0.0596(7) Uani 1.0 8 d . . .
C28 C 0.47647(13) 0.78178(15) 0.43458(19) 0.0680(7) Uani 1.0 8 d . . .
C29 C 0.50608(14) 0.86301(17) 0.4304(3) 0.0845(9) Uani 1.0 8 d . . .
C30 C 0.45248(16) 0.92790(17) 0.3801(3) 0.0988(11) Uani 1.0 8 d . . .
C31 C 0.39960(16) 0.89945(18) 0.2784(3) 0.1087(13) Uani 1.0 8 d . . .
C32 C 0.36961(13) 0.81831(16) 0.2832(3) 0.0928(11) Uani 1.0 8 d . . .
H4 H 0.7193 0.6896 0.4317 0.0781 Uiso 1.0 8 calc R . .
H5 H 0.8265 0.6700 0.4601 0.0970 Uiso 1.0 8 calc R . .
H6 H 0.8618 0.5405 0.4490 0.0953 Uiso 1.0 8 calc R . .
H7 H 0.7918 0.4301 0.4132 0.0762 Uiso 1.0 8 calc R . .
H10 H 0.5791 0.3905 0.3620 0.0564 Uiso 1.0 8 calc R . .
H12 H 0.5065 0.6448 0.3553 0.0607 Uiso 1.0 8 calc R . .
H15 H 0.3052 0.6030 0.3459 0.0727 Uiso 1.0 8 calc R . .
H16 H 0.2474 0.4911 0.3536 0.0803 Uiso 1.0 8 calc R . .
H17 H 0.2917 0.3620 0.3722 0.0764 Uiso 1.0 8 calc R . .
H18 H 0.3948 0.3439 0.3841 0.0667 Uiso 1.0 8 calc R . .
H21 H 0.6044 0.2996 0.2894 0.0636 Uiso 1.0 8 calc R . .
H22A H 0.6231 0.2798 0.4519 0.0669 Uiso 1.0 8 calc R . .
H22B H 0.6848 0.2239 0.4764 0.0669 Uiso 1.0 8 calc R . .
H23A H 0.5931 0.1402 0.4368 0.0854 Uiso 1.0 8 calc R . .
H23B H 0.5505 0.1860 0.3355 0.0854 Uiso 1.0 8 calc R . .
H24A H 0.6602 0.0824 0.3813 0.1021 Uiso 1.0 8 calc R . .
H24B H 0.5859 0.0652 0.3001 0.1021 Uiso 1.0 8 calc R . .
H25A H 0.5887 0.1677 0.1994 0.0952 Uiso 1.0 8 calc R . .
H25B H 0.6503 0.1107 0.2281 0.0952 Uiso 1.0 8 calc R . .
H26A H 0.7213 0.2042 0.3494 0.0779 Uiso 1.0 8 calc R . .
H26B H 0.6831 0.2493 0.2464 0.0779 Uiso 1.0 8 calc R . .
H27 H 0.4450 0.7451 0.2909 0.0716 Uiso 1.0 8 calc R . .
H28A H 0.5116 0.7411 0.4634 0.0815 Uiso 1.0 8 calc R . .
H28B H 0.4565 0.7865 0.4769 0.0815 Uiso 1.0 8 calc R . .
H29A H 0.5302 0.8567 0.3940 0.1014 Uiso 1.0 8 calc R . .
H29B H 0.5376 0.8805 0.4974 0.1014 Uiso 1.0 8 calc R . .
H30A H 0.4321 0.9394 0.4208 0.1186 Uiso 1.0 8 calc R . .
H30B H 0.4726 0.9779 0.3736 0.1186 Uiso 1.0 8 calc R . .
H31A H 0.4192 0.8941 0.2356 0.1304 Uiso 1.0 8 calc R . .
H31B H 0.3645 0.9401 0.2494 0.1304 Uiso 1.0 8 calc R . .
H32A H 0.3374 0.8008 0.2165 0.1114 Uiso 1.0 8 calc R . .
H32B H 0.3465 0.8244 0.3211 0.1114 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.236(3) yes . .
O2 C9 1.365(3) yes . .
O2 C21 1.447(3) yes . .
O3 C20 1.231(3) yes . .
O4 C13 1.358(3) yes . .
O4 C27 1.436(4) yes . .
C1 C2 1.494(4) yes . .
C1 C10 1.433(3) yes . .
C1 C11 1.409(4) yes . .
C2 C3 1.488(4) yes . .
C3 C4 1.392(4) yes . .
C3 C8 1.398(4) yes . .
C4 C5 1.378(5) yes . .
C5 C6 1.382(5) yes . .
C6 C7 1.377(4) yes . .
C7 C8 1.398(4) yes . .
C8 C9 1.449(4) yes . .
C9 C10 1.353(4) yes . .
C11 C12 1.432(3) yes . .
C11 C20 1.497(4) yes . .
C12 C13 1.359(4) yes . .
C13 C14 1.446(4) yes . .
C14 C15 1.401(4) yes . .
C14 C19 1.397(4) yes . .
C15 C16 1.376(4) yes . .
C16 C17 1.378(4) yes . .
C17 C18 1.382(4) yes . .
C18 C19 1.391(4) yes . .
C19 C20 1.489(4) yes . .
C21 C22 1.510(4) yes . .
C21 C26 1.521(5) yes . .
C22 C23 1.522(4) yes . .
C23 C24 1.521(5) yes . .
C24 C25 1.518(6) yes . .
C25 C26 1.524(4) yes . .
C27 C28 1.508(4) yes . .
C27 C32 1.517(4) yes . .
C28 C29 1.511(4) yes . .
C29 C30 1.520(4) yes . .
C30 C31 1.510(5) yes . .
C31 C32 1.516(5) yes . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C10 H10 0.930 no . .
C12 H12 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C21 H21 0.980 no . .
C22 H22A 0.970 no . .
C22 H22B 0.970 no . .
C23 H23A 0.970 no . .
C23 H23B 0.970 no . .
C24 H24A 0.970 no . .
C24 H24B 0.970 no . .
C25 H25A 0.970 no . .
C25 H25B 0.970 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27 0.980 no . .
C28 H28A 0.970 no . .
C28 H28B 0.970 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
C30 H30A 0.970 no . .
C30 H30B 0.970 no . .
C31 H31A 0.970 no . .
C31 H31B 0.970 no . .
C32 H32A 0.970 no . .
C32 H32B 0.970 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C9 O2 C21 118.49(18) yes . . .
C13 O4 C27 119.5(3) yes . . .
C2 C1 C10 116.2(3) yes . . .
C2 C1 C11 122.5(2) yes . . .
C10 C1 C11 121.2(2) yes . . .
O1 C2 C1 124.3(3) yes . . .
O1 C2 C3 117.8(2) yes . . .
C1 C2 C3 117.82(19) yes . . .
C2 C3 C4 118.8(2) yes . . .
C2 C3 C8 121.6(2) yes . . .
C4 C3 C8 119.6(3) yes . . .
C3 C4 C5 120.6(3) yes . . .
C4 C5 C6 119.6(3) yes . . .
C5 C6 C7 120.8(3) yes . . .
C6 C7 C8 120.0(3) yes . . .
C3 C8 C7 119.3(3) yes . . .
C3 C8 C9 118.2(3) yes . . .
C7 C8 C9 122.5(3) yes . . .
O2 C9 C8 113.3(3) yes . . .
O2 C9 C10 124.9(2) yes . . .
C8 C9 C10 121.8(3) yes . . .
C1 C10 C9 124.1(2) yes . . .
C1 C11 C12 121.2(2) yes . . .
C1 C11 C20 122.40(19) yes . . .
C12 C11 C20 116.4(3) yes . . .
C11 C12 C13 123.5(3) yes . . .
O4 C13 C12 124.4(3) yes . . .
O4 C13 C14 113.0(3) yes . . .
C12 C13 C14 122.6(2) yes . . .
C13 C14 C15 122.6(3) yes . . .
C13 C14 C19 117.8(3) yes . . .
C15 C14 C19 119.6(3) yes . . .
C14 C15 C16 120.0(3) yes . . .
C15 C16 C17 120.5(3) yes . . .
C16 C17 C18 120.1(3) yes . . .
C17 C18 C19 120.5(3) yes . . .
C14 C19 C18 119.3(3) yes . . .
C14 C19 C20 121.8(3) yes . . .
C18 C19 C20 118.9(2) yes . . .
O3 C20 C11 124.1(3) yes . . .
O3 C20 C19 118.0(3) yes . . .
C11 C20 C19 117.92(19) yes . . .
O2 C21 C22 112.47(19) yes . . .
O2 C21 C26 106.9(3) yes . . .
C22 C21 C26 110.2(2) yes . . .
C21 C22 C23 110.0(2) yes . . .
C22 C23 C24 111.8(3) yes . . .
C23 C24 C25 111.8(3) yes . . .
C24 C25 C26 111.4(3) yes . . .
C21 C26 C25 109.3(3) yes . . .
O4 C27 C28 111.0(3) yes . . .
O4 C27 C32 106.1(2) yes . . .
C28 C27 C32 110.8(3) yes . . .
C27 C28 C29 111.0(3) yes . . .
C28 C29 C30 111.6(3) yes . . .
C29 C30 C31 110.5(3) yes . . .
C30 C31 C32 111.9(3) yes . . .
C27 C32 C31 110.1(3) yes . . .
C3 C4 H4 119.678 no . . .
C5 C4 H4 119.672 no . . .
C4 C5 H5 120.188 no . . .
C6 C5 H5 120.202 no . . .
C5 C6 H6 119.574 no . . .
C7 C6 H6 119.581 no . . .
C6 C7 H7 120.009 no . . .
C8 C7 H7 120.010 no . . .
C1 C10 H10 117.940 no . . .
C9 C10 H10 117.958 no . . .
C11 C12 H12 118.245 no . . .
C13 C12 H12 118.235 no . . .
C14 C15 H15 120.007 no . . .
C16 C15 H15 120.009 no . . .
C15 C16 H16 119.733 no . . .
C17 C16 H16 119.724 no . . .
C16 C17 H17 119.966 no . . .
C18 C17 H17 119.975 no . . .
C17 C18 H18 119.752 no . . .
C19 C18 H18 119.744 no . . .
O2 C21 H21 109.064 no . . .
C22 C21 H21 109.047 no . . .
C26 C21 H21 109.056 no . . .
C21 C22 H22A 109.659 no . . .
C21 C22 H22B 109.658 no . . .
C23 C22 H22A 109.646 no . . .
C23 C22 H22B 109.647 no . . .
H22A C22 H22B 108.162 no . . .
C22 C23 H23A 109.253 no . . .
C22 C23 H23B 109.250 no . . .
C24 C23 H23A 109.266 no . . .
C24 C23 H23B 109.261 no . . .
H23A C23 H23B 107.936 no . . .
C23 C24 H24A 109.269 no . . .
C23 C24 H24B 109.259 no . . .
C25 C24 H24A 109.268 no . . .
C25 C24 H24B 109.268 no . . .
H24A C24 H24B 107.939 no . . .
C24 C25 H25A 109.350 no . . .
C24 C25 H25B 109.341 no . . .
C26 C25 H25A 109.338 no . . .
C26 C25 H25B 109.327 no . . .
H25A C25 H25B 107.968 no . . .
C21 C26 H26A 109.821 no . . .
C21 C26 H26B 109.809 no . . .
C25 C26 H26A 109.821 no . . .
C25 C26 H26B 109.816 no . . .
H26A C26 H26B 108.255 no . . .
O4 C27 H27 109.608 no . . .
C28 C27 H27 109.598 no . . .
C32 C27 H27 109.600 no . . .
C27 C28 H28A 109.438 no . . .
C27 C28 H28B 109.421 no . . .
C29 C28 H28A 109.433 no . . .
C29 C28 H28B 109.431 no . . .
H28A C28 H28B 108.022 no . . .
C28 C29 H29A 109.295 no . . .
C28 C29 H29B 109.306 no . . .
C30 C29 H29A 109.296 no . . .
C30 C29 H29B 109.291 no . . .
H29A C29 H29B 107.966 no . . .
C29 C30 H30A 109.556 no . . .
C29 C30 H30B 109.546 no . . .
C31 C30 H30A 109.557 no . . .
C31 C30 H30B 109.548 no . . .
H30A C30 H30B 108.107 no . . .
C30 C31 H31A 109.239 no . . .
C30 C31 H31B 109.229 no . . .
C32 C31 H31A 109.241 no . . .
C32 C31 H31B 109.236 no . . .
H31A C31 H31B 107.915 no . . .
C27 C32 H32A 109.646 no . . .
C27 C32 H32B 109.638 no . . .
C31 C32 H32A 109.653 no . . .
C31 C32 H32B 109.653 no . . .
H32A C32 H32B 108.152 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C9 O2 C21 C22 -83.8(3) no . . . .
C9 O2 C21 C26 155.06(18) no . . . .
C21 O2 C9 C8 -170.65(18) no . . . .
C21 O2 C9 C10 9.5(4) no . . . .
C13 O4 C27 C28 -76.7(3) no . . . .
C13 O4 C27 C32 162.81(19) no . . . .
C27 O4 C13 C12 -3.7(4) no . . . .
C27 O4 C13 C14 178.27(19) no . . . .
C2 C1 C10 C9 2.5(3) no . . . .
C10 C1 C2 O1 176.4(2) no . . . .
C10 C1 C2 C3 -5.3(3) no . . . .
C2 C1 C11 C12 12.2(3) no . . . .
C2 C1 C11 C20 -167.92(17) no . . . .
C11 C1 C2 O1 -4.4(4) no . . . .
C11 C1 C2 C3 173.85(18) no . . . .
C10 C1 C11 C12 -168.72(17) no . . . .
C10 C1 C11 C20 11.2(3) no . . . .
C11 C1 C10 C9 -176.72(18) no . . . .
O1 C2 C3 C4 2.8(4) no . . . .
O1 C2 C3 C8 -177.1(2) no . . . .
C1 C2 C3 C4 -175.53(18) no . . . .
C1 C2 C3 C8 4.5(4) no . . . .
C2 C3 C4 C5 179.6(2) no . . . .
C2 C3 C8 C7 178.66(19) no . . . .
C2 C3 C8 C9 -0.5(4) no . . . .
C4 C3 C8 C7 -1.3(4) no . . . .
C4 C3 C8 C9 179.5(2) no . . . .
C8 C3 C4 C5 -0.4(4) no . . . .
C3 C4 C5 C6 1.5(5) no . . . .
C4 C5 C6 C7 -0.8(5) no . . . .
C5 C6 C7 C8 -0.9(5) no . . . .
C6 C7 C8 C3 1.9(4) no . . . .
C6 C7 C8 C9 -178.9(3) no . . . .
C3 C8 C9 O2 177.43(19) no . . . .
C3 C8 C9 C10 -2.7(4) no . . . .
C7 C8 C9 O2 -1.7(4) no . . . .
C7 C8 C9 C10 178.2(2) no . . . .
O2 C9 C10 C1 -178.47(18) no . . . .
C8 C9 C10 C1 1.6(4) no . . . .
C1 C11 C12 C13 -179.86(18) no . . . .
C1 C11 C20 O3 0.9(4) no . . . .
C1 C11 C20 C19 179.54(18) no . . . .
C12 C11 C20 O3 -179.17(19) no . . . .
C12 C11 C20 C19 -0.5(3) no . . . .
C20 C11 C12 C13 0.2(3) no . . . .
C11 C12 C13 O4 -177.46(19) no . . . .
C11 C12 C13 C14 0.4(4) no . . . .
O4 C13 C14 C15 -2.5(3) no . . . .
O4 C13 C14 C19 177.40(18) no . . . .
C12 C13 C14 C15 179.4(2) no . . . .
C12 C13 C14 C19 -0.7(4) no . . . .
C13 C14 C15 C16 179.1(2) no . . . .
C13 C14 C19 C18 -179.48(18) no . . . .
C13 C14 C19 C20 0.4(3) no . . . .
C15 C14 C19 C18 0.4(3) no . . . .
C15 C14 C19 C20 -179.74(19) no . . . .
C19 C14 C15 C16 -0.8(4) no . . . .
C14 C15 C16 C17 0.5(4) no . . . .
C15 C16 C17 C18 0.2(4) no . . . .
C16 C17 C18 C19 -0.5(4) no . . . .
C17 C18 C19 C14 0.2(4) no . . . .
C17 C18 C19 C20 -179.62(19) no . . . .
C14 C19 C20 O3 178.98(19) no . . . .
C14 C19 C20 C11 0.3(3) no . . . .
C18 C19 C20 O3 -1.2(3) no . . . .
C18 C19 C20 C11 -179.92(18) no . . . .
O2 C21 C22 C23 -179.14(17) no . . . .
O2 C21 C26 C25 -176.75(15) no . . . .
C22 C21 C26 C25 60.7(2) no . . . .
C26 C21 C22 C23 -59.9(3) no . . . .
C21 C22 C23 C24 55.5(3) no . . . .
C22 C23 C24 C25 -52.4(3) no . . . .
C23 C24 C25 C26 53.4(3) no . . . .
C24 C25 C26 C21 -57.2(3) no . . . .
O4 C27 C28 C29 -174.7(2) no . . . .
O4 C27 C32 C31 177.7(3) no . . . .
C28 C27 C32 C31 57.1(4) no . . . .
C32 C27 C28 C29 -57.0(4) no . . . .
C27 C28 C29 C30 55.8(4) no . . . .
C28 C29 C30 C31 -54.5(5) no . . . .
C29 C30 C31 C32 55.3(5) no . . . .
C30 C31 C32 C27 -56.8(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C4 2.740(4) no . .
O1 C11 2.955(3) no . .
O1 C12 2.752(4) no . .
O2 C7 2.741(3) no . .
O3 C1 2.946(3) no . .
O3 C10 2.747(4) no . .
O3 C18 2.741(4) no . .
O4 C15 2.734(4) no . .
C1 C8 2.922(4) no . .
C2 C9 2.861(4) no . .
C2 C12 2.967(4) no . .
C3 C6 2.770(5) no . .
C3 C10 2.825(4) no . .
C4 C7 2.769(4) no . .
C5 C8 2.784(4) no . .
C9 C22 3.192(4) no . .
C10 C20 2.965(4) no . .
C10 C21 2.841(4) no . .
C10 C22 3.295(3) no . .
C11 C14 2.929(4) no . .
C12 C19 2.831(4) no . .
C12 C27 2.837(4) no . .
C12 C28 3.256(4) no . .
C13 C20 2.856(3) no . .
C13 C28 3.101(4) no . .
C14 C17 2.777(4) no . .
C15 C18 2.770(4) no . .
C16 C19 2.778(4) no . .
C21 C24 2.919(4) no . .
C22 C25 2.927(5) no . .
C23 C26 2.929(6) no . .
C27 C30 2.927(4) no . .
C28 C31 2.908(4) no . .
C29 C32 2.920(4) no . .
O1 C12 3.539(3) no . 2_655
O1 C17 3.357(3) no . 3_666
O1 C18 3.492(4) no . 3_666
O1 C27 3.574(4) no . 2_655
O2 C18 3.489(3) no . 2_655
O3 C13 3.475(3) no . 3_666
C1 C11 3.379(3) no . 2_655
C1 C12 3.499(3) no . 2_655
C2 C12 3.432(3) no . 2_655
C2 C13 3.411(4) no . 2_655
C2 C16 3.549(4) no . 3_666
C2 C17 3.226(4) no . 3_666
C2 C18 3.581(4) no . 3_666
C3 C16 3.516(4) no . 3_666
C3 C17 3.519(5) no . 3_666
C9 C19 3.476(3) no . 2_655
C10 C20 3.378(3) no . 2_655
C11 C1 3.379(3) no . 2_655
C11 C11 3.461(4) no . 2_655
C11 C19 3.482(3) no . 3_666
C12 O1 3.539(3) no . 2_655
C12 C1 3.499(3) no . 2_655
C12 C2 3.432(3) no . 2_655
C13 O3 3.475(3) no . 3_666
C13 C2 3.411(4) no . 2_655
C16 C2 3.549(4) no . 3_666
C16 C3 3.516(4) no . 3_666
C17 O1 3.357(3) no . 3_666
C17 C2 3.226(4) no . 3_666
C17 C3 3.519(5) no . 3_666
C18 O1 3.492(4) no . 3_666
C18 O2 3.489(3) no . 2_655
C18 C2 3.581(4) no . 3_666
C19 C9 3.476(3) no . 2_655
C19 C11 3.482(3) no . 3_666
C20 C10 3.378(3) no . 2_655
C27 O1 3.574(4) no . 2_655
O1 H4 2.4321 no . .
O1 H12 2.0716 no . .
O1 H27 3.5315 no . .
O1 H28A 3.1654 no . .
O2 H7 2.4295 no . .
O2 H10 2.5873 no . .
O2 H22A 2.6682 no . .
O2 H22B 2.6563 no . .
O2 H26A 2.5972 no . .
O2 H26B 2.5493 no . .
O3 H10 2.0816 no . .
O3 H18 2.4364 no . .
O3 H22A 2.9806 no . .
O3 H23B 3.5929 no . .
O4 H12 2.5845 no . .
O4 H15 2.4274 no . .
O4 H28A 2.6608 no . .
O4 H28B 2.5864 no . .
O4 H32A 2.5632 no . .
O4 H32B 2.5291 no . .
C1 H12 2.6314 no . .
C2 H4 2.6174 no . .
C2 H10 3.3272 no . .
C2 H12 2.6202 no . .
C3 H5 3.2452 no . .
C3 H7 3.2534 no . .
C4 H6 3.2228 no . .
C5 H7 3.2367 no . .
C6 H4 3.2239 no . .
C7 H5 3.2370 no . .
C8 H4 3.2493 no . .
C8 H6 3.2408 no . .
C8 H10 3.2758 no . .
C9 H7 2.6740 no . .
C9 H21 2.5255 no . .
C9 H22A 2.9769 no . .
C9 H22B 3.5379 no . .
C10 H21 2.5800 no . .
C10 H22A 2.7796 no . .
C11 H10 2.6288 no . .
C12 H27 2.5982 no . .
C12 H28A 2.7276 no . .
C13 H15 2.6781 no . .
C13 H27 2.5728 no . .
C13 H28A 2.8859 no . .
C13 H28B 3.3650 no . .
C14 H12 3.2864 no . .
C14 H16 3.2440 no . .
C14 H18 3.2458 no . .
C15 H17 3.2289 no . .
C16 H18 3.2279 no . .
C17 H15 3.2293 no . .
C18 H16 3.2283 no . .
C19 H15 3.2573 no . .
C19 H17 3.2453 no . .
C20 H10 2.6168 no . .
C20 H12 3.3328 no . .
C20 H18 2.6184 no . .
C21 H10 2.5105 no . .
C21 H23A 3.3188 no . .
C21 H23B 2.7099 no . .
C21 H24A 3.3136 no . .
C21 H25A 2.6922 no . .
C21 H25B 3.3217 no . .
C22 H10 2.7557 no . .
C22 H24A 2.7718 no . .
C22 H24B 3.3459 no . .
C22 H25A 3.2842 no . .
C22 H26A 2.6768 no . .
C22 H26B 3.3244 no . .
C23 H21 2.6645 no . .
C23 H25A 2.7604 no . .
C23 H25B 3.3432 no . .
C23 H26A 3.2427 no . .
C24 H21 3.1943 no . .
C24 H22A 3.3503 no . .
C24 H22B 2.7507 no . .
C24 H26A 2.7325 no . .
C24 H26B 3.3467 no . .
C25 H21 2.6547 no . .
C25 H22B 3.2565 no . .
C25 H23A 3.3413 no . .
C25 H23B 2.7678 no . .
C26 H22A 3.3253 no . .
C26 H22B 2.6789 no . .
C26 H23B 3.3062 no . .
C26 H24A 2.7565 no . .
C26 H24B 3.3421 no . .
C27 H12 2.5066 no . .
C27 H29A 2.7153 no . .
C27 H29B 3.3205 no . .
C27 H30A 3.2918 no . .
C27 H31A 2.7008 no . .
C27 H31B 3.3217 no . .
C28 H12 2.8016 no . .
C28 H30A 2.7463 no . .
C28 H30B 3.3372 no . .
C28 H31A 3.2514 no . .
C28 H32A 3.3251 no . .
C28 H32B 2.7088 no . .
C29 H27 2.7139 no . .
C29 H31A 2.7152 no . .
C29 H31B 3.3235 no . .
C29 H32B 3.2594 no . .
C30 H27 3.2665 no . .
C30 H28A 3.3385 no . .
C30 H28B 2.7345 no . .
C30 H32A 3.3380 no . .
C30 H32B 2.7314 no . .
C31 H27 2.7072 no . .
C31 H28B 3.2528 no . .
C31 H29A 2.7236 no . .
C31 H29B 3.3216 no . .
C32 H28A 3.3254 no . .
C32 H28B 2.7061 no . .
C32 H29A 3.2781 no . .
C32 H30A 2.7400 no . .
C32 H30B 3.3381 no . .
H4 H5 2.3056 no . .
H5 H6 2.3093 no . .
H6 H7 2.3012 no . .
H10 H21 2.1115 no . .
H10 H22A 2.2033 no . .
H10 H22B 3.5004 no . .
H10 H23B 3.3993 no . .
H12 H27 2.0745 no . .
H12 H28A 2.2589 no . .
H12 H28B 3.5175 no . .
H12 H29A 3.5205 no . .
H15 H16 2.3023 no . .
H16 H17 2.3039 no . .
H17 H18 2.3078 no . .
H21 H22A 2.3498 no . .
H21 H22B 2.8348 no . .
H21 H23A 3.5577 no . .
H21 H23B 2.5249 no . .
H21 H25A 2.4966 no . .
H21 H25B 3.5470 no . .
H21 H26A 2.8438 no . .
H21 H26B 2.3646 no . .
H22A H23A 2.3679 no . .
H22A H23B 2.3278 no . .
H22A H26A 3.5599 no . .
H22B H23A 2.3316 no . .
H22B H23B 2.8351 no . .
H22B H24A 2.6532 no . .
H22B H26A 2.5059 no . .
H22B H26B 3.5574 no . .
H23A H24A 2.3070 no . .
H23A H24B 2.3768 no . .
H23B H24A 2.8282 no . .
H23B H24B 2.3067 no . .
H23B H25A 2.6637 no . .
H24A H25A 2.8276 no . .
H24A H25B 2.3100 no . .
H24A H26A 2.6236 no . .
H24B H25A 2.3107 no . .
H24B H25B 2.3702 no . .
H25A H26A 2.8392 no . .
H25A H26B 2.3408 no . .
H25B H26A 2.3456 no . .
H25B H26B 2.3648 no . .
H27 H28A 2.3300 no . .
H27 H28B 2.8347 no . .
H27 H29A 2.5788 no . .
H27 H29B 3.5973 no . .
H27 H31A 2.5585 no . .
H27 H31B 3.5898 no . .
H27 H32A 2.3409 no . .
H27 H32B 2.8438 no . .
H28A H29A 2.3179 no . .
H28A H29B 2.3535 no . .
H28A H32B 3.5915 no . .
H28B H29A 2.8254 no . .
H28B H29B 2.3192 no . .
H28B H30A 2.6198 no . .
H28B H32A 3.5883 no . .
H28B H32B 2.5654 no . .
H29A H30A 2.8322 no . .
H29A H30B 2.3205 no . .
H29A H31A 2.5927 no . .
H29B H30A 2.3229 no . .
H29B H30B 2.3704 no . .
H29B H31A 3.5999 no . .
H30A H31A 2.8245 no . .
H30A H31B 2.3171 no . .
H30A H32B 2.6096 no . .
H30B H31A 2.3141 no . .
H30B H31B 2.3557 no . .
H31A H32A 2.3286 no . .
H31A H32B 2.8313 no . .
H31B H32A 2.3557 no . .
H31B H32B 2.3326 no . .
O1 H5 3.4640 no . 7_666
O1 H12 3.4230 no . 2_655
O1 H17 3.2127 no . 3_666
O1 H18 3.4373 no . 3_666
O1 H27 2.8717 no . 2_655
O1 H32A 3.5033 no . 2_655
O2 H18 3.5094 no . 2_655
O2 H22B 2.8856 no . 7_656
O3 H10 3.3875 no . 2_655
O3 H21 2.9126 no . 2_655
O3 H28A 3.0983 no . 3_666
O3 H28B 3.2352 no . 3_666
O4 H22A 3.4987 no . 3_666
C2 H17 3.2764 no . 3_666
C2 H27 3.5848 no . 2_655
C3 H16 3.3742 no . 3_666
C3 H17 3.3838 no . 3_666
C4 H4 3.3975 no . 7_666
C4 H17 3.3966 no . 3_666
C4 H32A 3.3590 no . 2_655
C5 H25B 3.4342 no . 6_655
C5 H29A 3.4984 no . 7_666
C5 H29B 3.4406 no . 7_666
C6 H24A 3.3450 no . 7_656
C6 H25B 3.1633 no . 6_655
C6 H29A 3.5102 no . 7_666
C6 H29B 3.1685 no . 7_666
C6 H30A 3.2807 no . 5_545
C7 H23A 3.3675 no . 7_656
C7 H24A 2.8952 no . 7_656
C8 H16 3.3941 no . 3_666
C8 H24A 3.3871 no . 7_656
C12 H12 3.5034 no . 2_655
C15 H25B 3.5983 no . 5_455
C15 H26A 3.4172 no . 5_455
C16 H24A 3.5411 no . 5_455
C16 H25B 3.4906 no . 5_455
C16 H31B 3.1553 no . 6_545
C17 H26B 3.1488 no . 2_655
C17 H32A 3.5414 no . 6_545
C18 H21 3.2061 no . 2_655
C18 H26B 2.9476 no . 2_655
C18 H28A 3.3925 no . 3_666
C19 H21 3.5280 no . 2_655
C20 H10 3.3931 no . 2_655
C20 H21 3.3742 no . 2_655
C21 H18 3.2811 no . 2_655
C21 H22B 3.4629 no . 7_656
C22 H7 3.5734 no . 7_656
C22 H22B 3.5550 no . 7_656
C22 H26A 3.4856 no . 7_656
C22 H28B 3.3196 no . 3_666
C23 H7 3.3433 no . 7_656
C23 H23B 3.4000 no . 2_655
C23 H28B 3.0351 no . 3_666
C24 H7 3.4843 no . 7_656
C24 H16 3.3926 no . 5_545
C24 H30B 3.5279 no . 2_645
C24 H31B 3.1192 no . 2_645
C25 H16 3.4950 no . 5_545
C25 H29B 3.4899 no . 4_564
C25 H30B 3.5853 no . 2_645
C25 H31B 3.4344 no . 2_645
C26 H15 3.2935 no . 5_545
C26 H18 3.1654 no . 2_655
C26 H22B 3.4723 no . 7_656
C28 H18 3.5604 no . 3_666
C28 H23A 3.3582 no . 3_666
C29 H5 3.4028 no . 7_666
C29 H6 3.1040 no . 7_666
C30 H6 3.3280 no . 5_455
C30 H24B 3.3410 no . 2_665
C31 H16 3.3252 no . 6_555
C31 H24B 3.0591 no . 2_665
C32 H4 3.5987 no . 2_655
C32 H17 3.3566 no . 6_555
H4 C4 3.3975 no . 7_666
H4 C32 3.5987 no . 2_655
H4 H4 2.7239 no . 7_666
H4 H5 3.3045 no . 7_666
H4 H17 3.2701 no . 3_666
H4 H32A 2.7039 no . 2_655
H5 O1 3.4640 no . 7_666
H5 C29 3.4028 no . 7_666
H5 H4 3.3045 no . 7_666
H5 H17 3.3631 no . 5_555
H5 H25B 3.3466 no . 6_655
H5 H26B 3.3481 no . 6_655
H5 H29A 2.9706 no . 7_666
H5 H29B 2.9788 no . 7_666
H6 C29 3.1040 no . 7_666
H6 C30 3.3280 no . 5_545
H6 H23A 3.3381 no . 7_656
H6 H24A 3.5332 no . 7_656
H6 H25B 2.8502 no . 6_655
H6 H29A 2.9926 no . 7_666
H6 H29B 2.4144 no . 7_666
H6 H30A 2.4989 no . 5_545
H6 H30B 3.4398 no . 5_545
H6 H30B 3.4389 no . 7_666
H6 H31B 3.5203 no . 5_545
H7 C22 3.5734 no . 7_656
H7 C23 3.3433 no . 7_656
H7 C24 3.4843 no . 7_656
H7 H22B 2.9430 no . 7_656
H7 H23A 2.7675 no . 7_656
H7 H24A 2.8067 no . 7_656
H7 H30A 3.1771 no . 5_545
H7 H32B 2.8936 no . 5_545
H10 O3 3.3875 no . 2_655
H10 C20 3.3931 no . 2_655
H10 H10 3.5773 no . 2_655
H12 O1 3.4230 no . 2_655
H12 C12 3.5034 no . 2_655
H12 H12 3.1143 no . 2_655
H12 H18 3.5185 no . 3_666
H12 H27 3.3945 no . 2_655
H15 C26 3.2935 no . 5_455
H15 H22A 3.3288 no . 3_666
H15 H25B 3.1043 no . 5_455
H15 H26A 2.5659 no . 5_455
H15 H26B 3.4275 no . 5_455
H16 C3 3.3742 no . 3_666
H16 C8 3.3941 no . 3_666
H16 C24 3.3926 no . 5_455
H16 C25 3.4950 no . 5_455
H16 C31 3.3252 no . 6_545
H16 H24A 2.7002 no . 5_455
H16 H24B 3.5978 no . 5_455
H16 H25B 2.8845 no . 5_455
H16 H26A 3.5374 no . 5_455
H16 H31B 2.4125 no . 6_545
H16 H32A 3.5531 no . 6_545
H17 O1 3.2127 no . 3_666
H17 C2 3.2764 no . 3_666
H17 C3 3.3838 no . 3_666
H17 C4 3.3966 no . 3_666
H17 C32 3.3566 no . 6_545
H17 H4 3.2701 no . 3_666
H17 H5 3.3631 no . 5_445
H17 H26B 2.8545 no . 2_655
H17 H31B 3.3805 no . 6_545
H17 H32A 2.7736 no . 6_545
H17 H32B 3.1691 no . 6_545
H18 O1 3.4373 no . 3_666
H18 O2 3.5094 no . 2_655
H18 C21 3.2811 no . 2_655
H18 C26 3.1654 no . 2_655
H18 C28 3.5604 no . 3_666
H18 H12 3.5185 no . 3_666
H18 H21 2.7840 no . 2_655
H18 H25A 3.2588 no . 2_655
H18 H26B 2.4724 no . 2_655
H18 H28A 2.6687 no . 3_666
H21 O3 2.9126 no . 2_655
H21 C18 3.2061 no . 2_655
H21 C19 3.5280 no . 2_655
H21 C20 3.3742 no . 2_655
H21 H18 2.7840 no . 2_655
H22A O4 3.4987 no . 3_666
H22A H15 3.3288 no . 3_666
H22A H26A 3.3883 no . 7_656
H22A H28B 2.7801 no . 3_666
H22B O2 2.8856 no . 7_656
H22B C21 3.4629 no . 7_656
H22B C22 3.5550 no . 7_656
H22B C26 3.4723 no . 7_656
H22B H7 2.9430 no . 7_656
H22B H22B 2.8479 no . 7_656
H22B H26A 2.7506 no . 7_656
H23A C7 3.3675 no . 7_656
H23A C28 3.3582 no . 3_666
H23A H6 3.3381 no . 7_656
H23A H7 2.7675 no . 7_656
H23A H28B 2.4536 no . 3_666
H23A H30A 2.8505 no . 3_666
H23A H32B 3.3345 no . 3_666
H23B C23 3.4000 no . 2_655
H23B H23B 2.5161 no . 2_655
H23B H24B 3.4179 no . 2_655
H23B H25A 2.9904 no . 2_655
H23B H28B 3.0126 no . 3_666
H24A C6 3.3450 no . 7_656
H24A C7 2.8952 no . 7_656
H24A C8 3.3871 no . 7_656
H24A C16 3.5411 no . 5_545
H24A H6 3.5332 no . 7_656
H24A H7 2.8067 no . 7_656
H24A H16 2.7002 no . 5_545
H24A H31A 3.5858 no . 2_645
H24A H31B 2.9488 no . 2_645
H24B C30 3.3410 no . 2_645
H24B C31 3.0591 no . 2_645
H24B H16 3.5978 no . 5_545
H24B H23B 3.4179 no . 2_655
H24B H24B 3.4635 no . 2_655
H24B H30B 2.7379 no . 2_645
H24B H31A 2.8486 no . 2_645
H24B H31B 2.6360 no . 2_645
H25A H18 3.2588 no . 2_655
H25A H23B 2.9904 no . 2_655
H25A H28A 3.5045 no . 4_564
H25A H28B 3.3639 no . 4_564
H25A H29B 2.8501 no . 4_564
H25A H30B 3.3722 no . 2_645
H25B C5 3.4342 no . 6_645
H25B C6 3.1633 no . 6_645
H25B C15 3.5983 no . 5_545
H25B C16 3.4906 no . 5_545
H25B H5 3.3466 no . 6_645
H25B H6 2.8502 no . 6_645
H25B H15 3.1043 no . 5_545
H25B H16 2.8845 no . 5_545
H25B H29B 3.2131 no . 4_564
H25B H30A 3.5313 no . 2_645
H25B H30B 3.2910 no . 2_645
H25B H31B 2.8585 no . 2_645
H26A C15 3.4172 no . 5_545
H26A C22 3.4856 no . 7_656
H26A H15 2.5659 no . 5_545
H26A H16 3.5374 no . 5_545
H26A H22A 3.3883 no . 7_656
H26A H22B 2.7506 no . 7_656
H26B C17 3.1488 no . 2_655
H26B C18 2.9476 no . 2_655
H26B H5 3.3481 no . 6_645
H26B H15 3.4275 no . 5_545
H26B H17 2.8545 no . 2_655
H26B H18 2.4724 no . 2_655
H26B H32B 3.5654 no . 5_545
H27 O1 2.8717 no . 2_655
H27 C2 3.5848 no . 2_655
H27 H12 3.3945 no . 2_655
H27 H27 3.3400 no . 2_655
H28A O3 3.0983 no . 3_666
H28A C18 3.3925 no . 3_666
H28A H18 2.6687 no . 3_666
H28A H25A 3.5045 no . 4_565
H28B O3 3.2352 no . 3_666
H28B C22 3.3196 no . 3_666
H28B C23 3.0351 no . 3_666
H28B H22A 2.7801 no . 3_666
H28B H23A 2.4536 no . 3_666
H28B H23B 3.0126 no . 3_666
H28B H25A 3.3639 no . 4_565
H29A C5 3.4984 no . 7_666
H29A C6 3.5102 no . 7_666
H29A H5 2.9706 no . 7_666
H29A H6 2.9926 no . 7_666
H29A H31A 2.8350 no . 2_655
H29B C5 3.4406 no . 7_666
H29B C6 3.1685 no . 7_666
H29B C25 3.4899 no . 4_565
H29B H5 2.9788 no . 7_666
H29B H6 2.4144 no . 7_666
H29B H25A 2.8501 no . 4_565
H29B H25B 3.2131 no . 4_565
H29B H30A 3.1498 no . 3_676
H29B H30B 3.1410 no . 3_676
H30A C6 3.2807 no . 5_455
H30A H6 2.4989 no . 5_455
H30A H7 3.1771 no . 5_455
H30A H23A 2.8505 no . 3_666
H30A H25B 3.5313 no . 2_665
H30A H29B 3.1498 no . 3_676
H30A H30A 3.4863 no . 3_676
H30A H30B 3.1393 no . 3_676
H30B C24 3.5279 no . 2_665
H30B C25 3.5853 no . 2_665
H30B H6 3.4398 no . 5_455
H30B H6 3.4389 no . 7_666
H30B H24B 2.7379 no . 2_665
H30B H25A 3.3722 no . 2_665
H30B H25B 3.2910 no . 2_665
H30B H29B 3.1410 no . 3_676
H30B H30A 3.1393 no . 3_676
H30B H30B 3.5341 no . 3_676
H31A H24A 3.5858 no . 2_665
H31A H24B 2.8486 no . 2_665
H31A H29A 2.8350 no . 2_655
H31A H31A 3.5227 no . 2_655
H31B C16 3.1553 no . 6_555
H31B C24 3.1192 no . 2_665
H31B C25 3.4344 no . 2_665
H31B H6 3.5203 no . 5_455
H31B H16 2.4125 no . 6_555
H31B H17 3.3805 no . 6_555
H31B H24A 2.9488 no . 2_665
H31B H24B 2.6360 no . 2_665
H31B H25B 2.8585 no . 2_665
H32A O1 3.5033 no . 2_655
H32A C4 3.3590 no . 2_655
H32A C17 3.5414 no . 6_555
H32A H4 2.7039 no . 2_655
H32A H16 3.5531 no . 6_555
H32A H17 2.7736 no . 6_555
H32B H7 2.8936 no . 5_455
H32B H17 3.1691 no . 6_555
H32B H23A 3.3345 no . 3_666
H32B H26B 3.5654 no . 5_455

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_common            BNQ-Cy
