# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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/access/V1 
# 
# 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_plunkett_2_merged_a
_database_code_depnum_ccdc_archive 'CCDC 1410350'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_audit_creation_date             2015-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
2,7,13,18-tetramethoxytetrabenzo[f,h,r,t]rubicene
_chemical_formula_moiety         '2(C46 H30 O4)'
_chemical_formula_sum            'C92 H60 O8'
_chemical_formula_weight         1293.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.950(8)
_cell_length_b                   3.8000(8)
_cell_length_c                   23.960(5)
_cell_angle_alpha                90
_cell_angle_beta                 122.05(3)
_cell_angle_gamma                90
_cell_volume                     2928.7(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_correction_T_min  0.7791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0716 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.9035.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            40294
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.255
_diffrn_reflns_theta_min         1.103
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'X10SA, Swiss Light Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61933
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4165
_reflns_number_total             4452
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²+2.4670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1582
_refine_special_details          
'Data was collected on a multi-axis goniometer (SmarGon). A total of two 360 degree omega scans at chi 0 and 30 degrees was collected. Oscillation angle was 0.1 degrees, exposure time per frame was 0.1 s.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00C(H00C), C00D(H00D), C00E(H00E), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L)
2.b Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00F), C00P(H00G,H00M,H00N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.38262(3) 0.6920(3) 0.17640(4) 0.0269(2) Uani 1 1 d . . . . .
O002 O 0.27793(3) 0.6393(3) 0.46996(4) 0.0268(2) Uani 1 1 d . . . . .
C003 C 0.46708(3) 0.4281(3) 0.50474(5) 0.0173(2) Uani 1 1 d . . . . .
C004 C 0.45899(3) 0.5770(3) 0.44519(5) 0.0173(2) Uani 1 1 d . . . . .
C005 C 0.41339(3) 0.6157(3) 0.40312(5) 0.0180(2) Uani 1 1 d . . . . .
C006 C 0.49345(3) 0.6677(3) 0.44053(5) 0.0177(2) Uani 1 1 d . . . . .
C007 C 0.35385(3) 0.6197(3) 0.41760(5) 0.0187(2) Uani 1 1 d . . . . .
C008 C 0.39964(3) 0.6549(3) 0.28937(5) 0.0203(2) Uani 1 1 d . . . . .
H008 H 0.4268 0.5698 0.3044 0.024 Uiso 1 1 calc R . . . .
C009 C 0.39619(3) 0.5345(3) 0.44040(5) 0.0180(2) Uani 1 1 d . . . . .
C00A C 0.38681(3) 0.6981(3) 0.33464(5) 0.0186(2) Uani 1 1 d . . . . .
C00B C 0.37319(4) 0.7348(3) 0.22389(5) 0.0217(2) Uani 1 1 d . . . . .
C00C C 0.53079(3) 0.9164(3) 0.39277(5) 0.0199(2) Uani 1 1 d . . . . .
H00C H 0.5303 1.0464 0.3585 0.024 Uiso 1 1 calc R . . . .
C00D C 0.43034(3) 0.2110(3) 0.55444(5) 0.0198(2) Uani 1 1 d . . . . .
H00D H 0.4056 0.1757 0.5546 0.024 Uiso 1 1 calc R . . . .
C00E C 0.49408(3) 0.8586(3) 0.38958(5) 0.0189(2) Uani 1 1 d . . . . .
H00E H 0.4688 0.9460 0.3532 0.023 Uiso 1 1 calc R . . . .
C00F C 0.34505(3) 0.7943(3) 0.31113(5) 0.0192(2) Uani 1 1 d . . . . .
C00G C 0.42923(3) 0.3855(3) 0.50339(5) 0.0178(2) Uani 1 1 d . . . . .
C00H C 0.28873(3) 0.8884(3) 0.33469(6) 0.0211(2) Uani 1 1 d . . . . .
H00H H 0.2721 0.9998 0.2931 0.025 Uiso 1 1 calc R . . . .
C00I C 0.33725(3) 0.5746(3) 0.45791(5) 0.0204(2) Uani 1 1 d . . . . .
H00I H 0.3538 0.4719 0.5003 0.024 Uiso 1 1 calc R . . . .
C00J C 0.33316(4) 0.8686(3) 0.20128(6) 0.0235(2) Uani 1 1 d . . . . .
H00J H 0.3157 0.9428 0.1569 0.028 Uiso 1 1 calc R . . . .
C00K C 0.27301(3) 0.8435(3) 0.37410(6) 0.0223(2) Uani 1 1 d . . . . .
H00K H 0.2458 0.9234 0.3597 0.027 Uiso 1 1 calc R . . . .
C00L C 0.31959(3) 0.8904(3) 0.24412(6) 0.0222(2) Uani 1 1 d . . . . .
H00L H 0.2922 0.9728 0.2282 0.027 Uiso 1 1 calc R . . . .
C00M C 0.32923(3) 0.7729(3) 0.35433(5) 0.0191(2) Uani 1 1 d . . . . .
C00N C 0.29714(3) 0.6791(3) 0.43587(6) 0.0213(2) Uani 1 1 d . . . . .
C00O C 0.30159(4) 0.4850(4) 0.53378(6) 0.0284(3) Uani 1 1 d . . . . .
H00A H 0.3113 0.2518 0.5304 0.043 Uiso 1 1 calc GR . . . .
H00B H 0.2841 0.4618 0.5525 0.043 Uiso 1 1 calc GR . . . .
H00F H 0.3255 0.6351 0.5624 0.043 Uiso 1 1 calc GR . . . .
C00P C 0.42097(4) 0.5224(4) 0.19629(6) 0.0285(3) Uani 1 1 d . . . . .
H00G H 0.4229 0.4810 0.1577 0.043 Uiso 1 1 calc GR . . . .
H00M H 0.4223 0.2971 0.2172 0.043 Uiso 1 1 calc GR . . . .
H00N H 0.4441 0.6725 0.2277 0.043 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00B 1.3715(14) . ?
O001 C00P 1.4229(16) . ?
O002 C00N 1.3616(14) . ?
O002 C00O 1.4252(16) . ?
C003 C004 1.4091(15) . ?
C003 C006 1.4180(15) 5_666 ?
C003 C00G 1.4290(14) . ?
C004 C005 1.4767(15) . ?
C004 C006 1.4129(15) . ?
C005 C009 1.3922(15) . ?
C005 C00A 1.4321(15) . ?
C006 C003 1.4181(15) 5_666 ?
C006 C00E 1.4310(15) . ?
C007 C009 1.4330(15) . ?
C007 C00I 1.4160(15) . ?
C007 C00M 1.4165(16) . ?
C008 H008 0.9500 . ?
C008 C00A 1.4147(15) . ?
C008 C00B 1.3748(16) . ?
C009 C00G 1.4703(16) . ?
C00A C00F 1.4197(15) . ?
C00B C00J 1.4093(17) . ?
C00C H00C 0.9500 . ?
C00C C00D 1.4249(16) 5_666 ?
C00C C00E 1.3717(15) . ?
C00D C00C 1.4251(16) 5_666 ?
C00D H00D 0.9500 . ?
C00D C00G 1.3721(15) . ?
C00E H00E 0.9500 . ?
C00F C00L 1.4137(16) . ?
C00F C00M 1.4483(16) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.3693(16) . ?
C00H C00M 1.4172(15) . ?
C00I H00I 0.9500 . ?
C00I C00N 1.3785(15) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.3737(17) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.4073(17) . ?
C00L H00L 0.9500 . ?
C00O H00A 0.9800 . ?
C00O H00B 0.9800 . ?
C00O H00F 0.9800 . ?
C00P H00G 0.9800 . ?
C00P H00M 0.9800 . ?
C00P H00N 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00B O001 C00P 116.53(10) . . ?
C00N O002 C00O 117.15(9) . . ?
C004 C003 C006 126.54(10) . 5_666 ?
C004 C003 C00G 110.25(9) . . ?
C006 C003 C00G 123.21(10) 5_666 . ?
C003 C004 C005 106.14(9) . . ?
C003 C004 C006 117.67(9) . . ?
C006 C004 C005 136.08(10) . . ?
C009 C005 C004 108.57(9) . . ?
C009 C005 C00A 119.90(10) . . ?
C00A C005 C004 131.43(10) . . ?
C003 C006 C00E 115.55(10) 5_666 . ?
C004 C006 C003 115.60(10) . 5_666 ?
C004 C006 C00E 128.77(10) . . ?
C00I C007 C009 121.82(10) . . ?
C00I C007 C00M 120.01(10) . . ?
C00M C007 C009 118.06(10) . . ?
C00A C008 H008 119.7 . . ?
C00B C008 H008 119.7 . . ?
C00B C008 C00A 120.62(10) . . ?
C005 C009 C007 121.19(10) . . ?
C005 C009 C00G 108.01(9) . . ?
C007 C009 C00G 130.64(10) . . ?
C008 C00A C005 122.23(10) . . ?
C008 C00A C00F 119.45(10) . . ?
C00F C00A C005 118.05(10) . . ?
O001 C00B C008 124.50(11) . . ?
O001 C00B C00J 115.24(10) . . ?
C008 C00B C00J 120.26(11) . . ?
C00D C00C H00C 118.8 5_666 . ?
C00E C00C H00C 118.8 . . ?
C00E C00C C00D 122.50(10) . 5_666 ?
C00C C00D H00D 120.6 5_666 . ?
C00G C00D C00C 118.89(10) . 5_666 ?
C00G C00D H00D 120.6 . . ?
C006 C00E H00E 119.7 . . ?
C00C C00E C006 120.67(10) . . ?
C00C C00E H00E 119.7 . . ?
C00A C00F C00M 120.05(10) . . ?
C00L C00F C00A 117.61(11) . . ?
C00L C00F C00M 122.24(10) . . ?
C003 C00G C009 106.21(9) . . ?
C00D C00G C003 118.65(10) . . ?
C00D C00G C009 135.01(10) . . ?
C00K C00H H00H 119.2 . . ?
C00K C00H C00M 121.67(11) . . ?
C00M C00H H00H 119.2 . . ?
C007 C00I H00I 119.9 . . ?
C00N C00I C007 120.28(11) . . ?
C00N C00I H00I 119.9 . . ?
C00B C00J H00J 120.3 . . ?
C00L C00J C00B 119.32(11) . . ?
C00L C00J H00J 120.3 . . ?
C00H C00K H00K 119.9 . . ?
C00H C00K C00N 120.13(10) . . ?
C00N C00K H00K 119.9 . . ?
C00F C00L H00L 118.9 . . ?
C00J C00L C00F 122.13(11) . . ?
C00J C00L H00L 118.9 . . ?
C007 C00M C00F 119.98(10) . . ?
C007 C00M C00H 117.77(10) . . ?
C00H C00M C00F 122.20(10) . . ?
O002 C00N C00I 124.90(11) . . ?
O002 C00N C00K 115.04(10) . . ?
C00I C00N C00K 120.06(11) . . ?
O002 C00O H00A 109.5 . . ?
O002 C00O H00B 109.5 . . ?
O002 C00O H00F 109.5 . . ?
H00A C00O H00B 109.5 . . ?
H00A C00O H00F 109.5 . . ?
H00B C00O H00F 109.5 . . ?
O001 C00P H00G 109.5 . . ?
O001 C00P H00M 109.5 . . ?
O001 C00P H00N 109.5 . . ?
H00G C00P H00M 109.5 . . ?
H00G C00P H00N 109.5 . . ?
H00M C00P H00N 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00B C00J C00L 174.18(11) . . . . ?
C003 C004 C005 C009 7.47(13) . . . . ?
C003 C004 C005 C00A -168.79(12) . . . . ?
C003 C004 C006 C003 4.85(17) . . . 5_666 ?
C003 C004 C006 C00E -171.71(11) . . . . ?
C003 C006 C00E C00C 4.79(16) 5_666 . . . ?
C004 C003 C00G C009 -3.01(13) . . . . ?
C004 C003 C00G C00D 173.41(10) . . . . ?
C004 C005 C009 C007 166.49(10) . . . . ?
C004 C005 C009 C00G -9.37(13) . . . . ?
C004 C005 C00A C008 19.92(19) . . . . ?
C004 C005 C00A C00F -166.10(11) . . . . ?
C004 C006 C00E C00C -178.66(11) . . . . ?
C005 C004 C006 C003 -179.67(12) . . . 5_666 ?
C005 C004 C006 C00E 3.8(2) . . . . ?
C005 C009 C00G C003 7.71(12) . . . . ?
C005 C009 C00G C00D -167.84(13) . . . . ?
C005 C00A C00F C00L 177.23(10) . . . . ?
C005 C00A C00F C00M -6.21(16) . . . . ?
C006 C003 C004 C005 177.82(11) 5_666 . . . ?
C006 C003 C004 C006 -5.44(19) 5_666 . . . ?
C006 C003 C00G C009 176.66(10) 5_666 . . . ?
C006 C003 C00G C00D -6.92(17) 5_666 . . . ?
C006 C004 C005 C009 -168.37(12) . . . . ?
C006 C004 C005 C00A 15.4(2) . . . . ?
C007 C009 C00G C003 -167.61(12) . . . . ?
C007 C009 C00G C00D 16.8(2) . . . . ?
C007 C00I C00N O002 178.23(11) . . . . ?
C007 C00I C00N C00K -2.39(18) . . . . ?
C008 C00A C00F C00L -8.62(17) . . . . ?
C008 C00A C00F C00M 167.93(11) . . . . ?
C008 C00B C00J C00L -5.41(18) . . . . ?
C009 C005 C00A C008 -155.99(11) . . . . ?
C009 C005 C00A C00F 17.99(16) . . . . ?
C009 C007 C00I C00N 176.06(11) . . . . ?
C009 C007 C00M C00F 8.56(16) . . . . ?
C009 C007 C00M C00H -173.90(10) . . . . ?
C00A C005 C009 C007 -16.75(17) . . . . ?
C00A C005 C009 C00G 167.40(10) . . . . ?
C00A C008 C00B O001 -178.15(11) . . . . ?
C00A C008 C00B C00J 1.40(18) . . . . ?
C00A C00F C00L C00J 4.73(18) . . . . ?
C00A C00F C00M C007 -6.97(17) . . . . ?
C00A C00F C00M C00H 175.60(11) . . . . ?
C00B C008 C00A C005 179.62(11) . . . . ?
C00B C008 C00A C00F 5.73(17) . . . . ?
C00B C00J C00L C00F 2.25(18) . . . . ?
C00C C00D C00G C003 0.90(16) 5_666 . . . ?
C00C C00D C00G C009 176.03(12) 5_666 . . . ?
C00D C00C C00E C006 0.74(18) 5_666 . . . ?
C00G C003 C004 C005 -2.53(13) . . . . ?
C00G C003 C004 C006 174.21(10) . . . . ?
C00H C00K C00N O002 -178.16(11) . . . . ?
C00H C00K C00N C00I 2.40(18) . . . . ?
C00I C007 C009 C005 -172.90(11) . . . . ?
C00I C007 C009 C00G 1.90(19) . . . . ?
C00I C007 C00M C00F -175.25(11) . . . . ?
C00I C007 C00M C00H 2.29(16) . . . . ?
C00K C00H C00M C007 -2.32(17) . . . . ?
C00K C00H C00M C00F 175.16(11) . . . . ?
C00L C00F C00M C007 169.42(11) . . . . ?
C00L C00F C00M C00H -8.01(18) . . . . ?
C00M C007 C009 C005 3.22(17) . . . . ?
C00M C007 C009 C00G 178.02(11) . . . . ?
C00M C007 C00I C00N 0.02(17) . . . . ?
C00M C00F C00L C00J -171.74(11) . . . . ?
C00M C00H C00K C00N 0.01(18) . . . . ?
C00O O002 C00N C00I 1.46(18) . . . . ?
C00O O002 C00N C00K -177.94(11) . . . . ?
C00P O001 C00B C008 6.13(18) . . . . ?
C00P O001 C00B C00J -173.44(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform'
