# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_LZH-GC
_database_code_depnum_ccdc_archive 'CCDC 1518042'
_audit_update_record             
;
2016-11-19 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_audit_creation_date             2015-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_chemical_formula_moiety         'C12 H6 O3 S2'
_chemical_formula_sum            'C12 H6 O3 S2'
_chemical_formula_weight         262.31
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   15.1632(4)
_cell_length_b                   5.75337(13)
_cell_length_c                   12.5157(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.460(2)
_cell_angle_gamma                90
_cell_volume                     1086.91(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3362
_cell_measurement_temperature    284.06(10)
_cell_measurement_theta_max      73.9200
_cell_measurement_theta_min      5.8370
_exptl_absorpt_coefficient_mu    4.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.6029
_exptl_crystal_F_000             540.2109
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6032
_diffrn_reflns_theta_full        74.0832
_diffrn_reflns_theta_max         74.08
_diffrn_reflns_theta_min         5.86
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      284.06(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9607
_diffrn_measured_fraction_theta_max 0.9607
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -13.00   1.0000    5.3050
omega____ theta____ kappa____ phi______ frames
    -      -41.1999  -57.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   33.00   1.0000    5.3050
omega____ theta____ kappa____ phi______ frames
    -      -41.1999   38.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   97.00   1.0000    5.3050
omega____ theta____ kappa____ phi______ frames
    -       41.1999 -125.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   98.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
  5 omega   78.00  178.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615   30.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega   94.00  178.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615  125.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   94.00  178.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615  125.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   91.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00   91.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000  150.0000 61

#__ type_ start__ end____ width___ exp.time_
 10 omega   33.00  121.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 11 omega   33.00   98.00   1.0000   15.2300
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
 12 omega -113.00  -44.00   1.0000    5.3050
omega____ theta____ kappa____ phi______ frames
    -      -41.1999  -57.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
 13 omega -113.00  -13.00   1.0000    5.3050
omega____ theta____ kappa____ phi______ frames
    -      -41.1999  -57.0000   30.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0022825000
_diffrn_orient_matrix_UB_12      0.0488506000
_diffrn_orient_matrix_UB_13      0.1207297000
_diffrn_orient_matrix_UB_21      0.1016354000
_diffrn_orient_matrix_UB_22      0.0249563000
_diffrn_orient_matrix_UB_23      0.0124086000
_diffrn_orient_matrix_UB_31      -0.0091877000
_diffrn_orient_matrix_UB_32      0.2620401000
_diffrn_orient_matrix_UB_33      -0.0237024000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1809
_reflns_number_total             2125
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.7712
_refine_diff_density_min         -0.4453
_refine_diff_density_rms         0.1080
_refine_ls_d_res_high            0.8017
_refine_ls_d_res_low             7.5472
_refine_ls_goodness_of_fit_ref   1.0495
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.0495
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1172P)²+0.1877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1721
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C7(H7), C6(H6)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
S1 S 0.57573(5) 0.09947(14) 0.91259(6) 0.0394(3) Uani 1.000000 .
S2 S 0.83999(5) -0.49926(12) 0.67286(6) 0.0422(3) Uani 1.000000 .
O1 O 0.74000(14) -0.5260(4) 1.01344(16) 0.0382(5) Uani 1.000000 .
O2 O 0.62752(16) -0.2918(5) 1.04661(18) 0.0526(6) Uani 1.000000 .
C8 C 0.67876(18) 0.1135(5) 0.7597(2) 0.0305(6) Uani 1.000000 .
O3 O 0.85536(15) -0.6794(4) 0.93833(17) 0.0443(5) Uani 1.000000 .
C9 C 0.83579(16) -0.2959(5) 0.7731(2) 0.0291(6) Uani 1.000000 .
C2 C 0.71278(17) -0.2123(4) 0.89567(19) 0.0278(5) Uani 1.000000 .
C4 C 0.80021(18) -0.5315(5) 0.9367(2) 0.0328(6) Uani 1.000000 .
C10 C 0.89070(18) -0.1090(5) 0.7577(2) 0.0359(6) Uani 1.000000 .
H10 H 0.89742(18) 0.0192(5) 0.8030(2) 0.0431(7) Uiso 1.000000 R
C3 C 0.78132(16) -0.3341(5) 0.86267(19) 0.0277(5) Uani 1.000000 .
C11 C 0.9354(2) -0.1379(6) 0.6641(3) 0.0434(7) Uani 1.000000 .
H11 H 0.9755(2) -0.0301(6) 0.6416(3) 0.0521(9) Uiso 1.000000 R
C5 C 0.66467(16) -0.0127(5) 0.8527(2) 0.0275(5) Uani 1.000000 .
C1 C 0.68543(19) -0.3370(5) 0.9928(2) 0.0338(6) Uani 1.000000 .
C12 C 0.9141(2) -0.3368(6) 0.6109(2) 0.0446(7) Uani 1.000000 .
H12 H 0.9371(2) -0.3804(6) 0.5476(2) 0.0535(9) Uiso 1.000000 R
C7 C 0.6168(2) 0.2953(5) 0.7420(2) 0.0390(6) Uani 1.000000 .
H7 H 0.6161(2) 0.3977(5) 0.6844(2) 0.0468(8) Uiso 1.000000 R
C6 C 0.55829(19) 0.3059(6) 0.8174(3) 0.0413(7) Uani 1.000000 .
H6 H 0.51323(19) 0.4157(6) 0.8167(3) 0.0496(8) Uiso 1.000000 R
H8 H 0.717(2) 0.083(5) 0.725(3) 0.024(7) Uiso 1.000000 .


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
S1 C5 1.729(2) . ?
S1 C6 1.685(3) . ?
S2 C9 1.721(3) . ?
S2 C12 1.704(3) . ?
O1 C4 1.387(3) . ?
O1 C1 1.376(3) . ?
O2 C1 1.185(3) . ?
C8 C5 1.405(4) . ?
C8 C7 1.409(4) . ?
O3 C4 1.192(4) . ?
C9 C10 1.385(4) . ?
C9 C3 1.471(3) . ?
C2 C3 1.351(4) . ?
C2 C5 1.437(4) . ?
C2 C1 1.504(3) . ?
C4 C3 1.477(4) . ?
C10 C11 1.418(4) . ?
C11 C12 1.348(5) . ?
C7 C6 1.358(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 S1 C5 91.90(13) . . ?
C12 S2 C9 91.75(15) . . ?
C1 O1 C4 108.2(2) . . ?
C7 C8 C5 111.3(2) . . ?
C10 C9 S2 111.22(19) . . ?
C3 C9 S2 121.09(19) . . ?
C3 C9 C10 127.7(2) . . ?
C5 C2 C3 132.7(2) . . ?
C1 C2 C3 106.2(2) . . ?
C1 C2 C5 121.0(2) . . ?
O3 C4 O1 120.8(3) . . ?
C3 C4 O1 108.4(2) . . ?
C3 C4 O3 130.8(3) . . ?
C11 C10 C9 111.4(3) . . ?
C2 C3 C9 131.3(2) . . ?
C4 C3 C9 120.3(2) . . ?
C4 C3 C2 108.4(2) . . ?
C12 C11 C10 113.4(3) . . ?
C8 C5 S1 110.6(2) . . ?
C2 C5 S1 121.69(18) . . ?
C2 C5 C8 127.6(2) . . ?
O2 C1 O1 122.1(3) . . ?
C2 C1 O1 108.8(2) . . ?
C2 C1 O2 129.1(3) . . ?
C11 C12 S2 112.2(2) . . ?
C6 C7 C8 113.2(3) . . ?
C7 C6 S1 113.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_BIMA
_database_code_depnum_ccdc_archive 'CCDC 1518043'
_audit_update_record             
;
2016-11-19 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_audit_creation_date             2016-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H12 N2 O3'
_chemical_formula_sum            'C20 H12 N2 O3'
_chemical_formula_weight         328.32
_chemical_absolute_configuration ?
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   7.2537(3)
_cell_length_b                   6.7653(3)
_cell_length_c                   15.6473(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.694(4)
_cell_angle_gamma                90
_cell_volume                     760.95(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2250
_cell_measurement_temperature    292.14(10)
_cell_measurement_theta_max      73.6030
_cell_measurement_theta_min      5.7070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             340
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4190
_diffrn_reflns_point_group_measured_fraction_full 0.693
_diffrn_reflns_point_group_measured_fraction_max 0.663
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.746
_diffrn_reflns_theta_min         5.706
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.14(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3249   38.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3249   38.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega -113.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3249  -57.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00  121.00   1.0000    2.3150
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   94.00  178.00   1.0000    2.3150
omega____ theta____ kappa____ phi______ frames
    -      106.3615  125.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   81.00  178.00   1.0000    2.3150
omega____ theta____ kappa____ phi______ frames
    -      106.3615   45.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   91.00   1.0000    2.3150
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   91.00   1.0000    2.3150
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00   91.00   1.0000    2.3150
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000  -30.0000 61

#__ type_ start__ end____ width___ exp.time_
 10 omega   24.00  109.00   1.0000    2.3150
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega   33.00   98.00   1.0000    2.3150
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000  -90.0000 65

#__ type_ start__ end____ width___ exp.time_
 12 omega -113.00  -52.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3249  -57.0000   30.0000 61

#__ type_ start__ end____ width___ exp.time_
 13 omega -113.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3249  -57.0000  150.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0549284000
_diffrn_orient_matrix_UB_12      -0.1855084000
_diffrn_orient_matrix_UB_13      0.0547026000
_diffrn_orient_matrix_UB_21      0.1535920000
_diffrn_orient_matrix_UB_22      0.1188204000
_diffrn_orient_matrix_UB_23      0.0549934000
_diffrn_orient_matrix_UB_31      -0.1389789000
_diffrn_orient_matrix_UB_32      0.0576446000
_diffrn_orient_matrix_UB_33      0.0620664000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.360
_reflns_Friedel_fraction_full    0.385
_reflns_Friedel_fraction_max     0.352
_reflns_number_gt                1905
_reflns_number_total             2038
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.5(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2038
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.060
_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)+(0.1155P)²+0.0898P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1598
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N15(H15), C8(H8), C2(H2), C16(H16), C5(H5), C6(H6), C22(H22),
 C20(H20), C19(H19), C7(H7), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O10 O -0.2384(5) -0.2095(5) -0.5439(2) 0.0482(8) Uani 1 1 d . . . . .
N3 N 0.1292(5) -0.9447(6) -0.5030(3) 0.0442(9) Uani 1 1 d . . . . .
H3 H 0.1892 -1.0216 -0.5332 0.053 Uiso 1 1 calc R . . . .
O25 O 0.0000(6) -0.3614(6) -0.5927(3) 0.0686(12) Uani 1 1 d . . . . .
C4 C 0.1020(6) -0.9779(6) -0.4187(3) 0.0374(8) Uani 1 1 d . . . . .
O24 O -0.4774(5) -0.1425(5) -0.4710(3) 0.0575(9) Uani 1 1 d . . . . .
C9 C -0.0021(5) -0.8178(6) -0.3925(3) 0.0337(8) Uani 1 1 d . . . . .
N15 N -0.5458(5) -0.7383(6) -0.3007(3) 0.0461(9) Uani 1 1 d . . . . .
H15 H -0.6024 -0.8445 -0.2888 0.055 Uiso 1 1 calc R . . . .
C1 C -0.0399(5) -0.6887(6) -0.4662(3) 0.0339(8) Uani 1 1 d . . . . .
C17 C -0.3912(5) -0.5223(6) -0.3717(3) 0.0326(8) Uani 1 1 d . . . . .
C18 C -0.4262(5) -0.4337(6) -0.2918(3) 0.0347(8) Uani 1 1 d . . . . .
C14 C -0.1143(6) -0.3651(7) -0.5441(3) 0.0441(10) Uani 1 1 d . . . . .
C23 C -0.5230(5) -0.5756(7) -0.2492(3) 0.0400(9) Uani 1 1 d . . . . .
C11 C -0.3508(6) -0.2507(6) -0.4808(3) 0.0395(9) Uani 1 1 d . . . . .
C8 C -0.0355(6) -0.8111(7) -0.3064(3) 0.0387(9) Uani 1 1 d . . . . .
H8 H -0.0973 -0.7042 -0.2860 0.046 Uiso 1 1 calc R . . . .
C12 C -0.2909(5) -0.4382(6) -0.4376(2) 0.0317(8) Uani 1 1 d . . . . .
C2 C 0.0467(6) -0.7714(7) -0.5312(3) 0.0419(9) Uani 1 1 d . . . . .
H2 H 0.0484 -0.7171 -0.5857 0.050 Uiso 1 1 calc R . . . .
C16 C -0.4661(6) -0.7088(6) -0.3739(3) 0.0382(9) Uani 1 1 d . . . . .
H16 H -0.4630 -0.8003 -0.4180 0.046 Uiso 1 1 calc R . . . .
C13 C -0.1491(5) -0.5110(6) -0.4774(2) 0.0327(8) Uani 1 1 d . . . . .
C5 C 0.1612(6) -1.1355(7) -0.3651(3) 0.0439(10) Uani 1 1 d . . . . .
H5 H 0.2262 -1.2413 -0.3845 0.053 Uiso 1 1 calc R . . . .
C6 C 0.1190(7) -1.1278(8) -0.2816(4) 0.0501(11) Uani 1 1 d . . . . .
H6 H 0.1537 -1.2321 -0.2442 0.060 Uiso 1 1 calc R . . . .
C22 C -0.5783(7) -0.5382(9) -0.1686(3) 0.0542(13) Uani 1 1 d . . . . .
H22 H -0.6466 -0.6304 -0.1419 0.065 Uiso 1 1 calc R . . . .
C20 C -0.4271(8) -0.2194(10) -0.1703(4) 0.0625(15) Uani 1 1 d . . . . .
H20 H -0.3928 -0.1014 -0.1421 0.075 Uiso 1 1 calc R . . . .
C19 C -0.3775(6) -0.2535(8) -0.2515(3) 0.0472(11) Uani 1 1 d . . . . .
H19 H -0.3131 -0.1583 -0.2785 0.057 Uiso 1 1 calc R . . . .
C7 C 0.0251(7) -0.9660(8) -0.2525(3) 0.0474(11) Uani 1 1 d . . . . .
H7 H 0.0029 -0.9627 -0.1954 0.057 Uiso 1 1 calc R . . . .
C21 C -0.5279(8) -0.3596(10) -0.1302(3) 0.0642(17) Uani 1 1 d . . . . .
H21 H -0.5618 -0.3316 -0.0763 0.077 Uiso 1 1 calc R . . . .


_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
O10 C14 1.385(5) . ?
O10 C11 1.391(5) . ?
N3 C4 1.378(6) . ?
N3 C2 1.362(6) . ?
O25 C14 1.198(5) . ?
C4 C9 1.412(6) . ?
C4 C5 1.388(6) . ?
O24 C11 1.200(6) . ?
C9 C1 1.444(6) . ?
C9 C8 1.401(6) . ?
N15 C23 1.361(7) . ?
N15 C16 1.365(5) . ?
C1 C2 1.382(5) . ?
C1 C13 1.438(5) . ?
C17 C18 1.439(5) . ?
C17 C12 1.456(5) . ?
C17 C16 1.372(6) . ?
C18 C23 1.409(6) . ?
C18 C19 1.396(6) . ?
C14 C13 1.482(6) . ?
C23 C22 1.396(6) . ?
C11 C12 1.475(6) . ?
C8 C7 1.379(7) . ?
C12 C13 1.363(5) . ?
C5 C6 1.382(7) . ?
C6 C7 1.397(7) . ?
C22 C21 1.377(9) . ?
C20 C19 1.385(7) . ?
C20 C21 1.396(10) . ?

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
C14 O10 C11 107.0(3) . . ?
C2 N3 C4 109.7(3) . . ?
N3 C4 C9 107.7(4) . . ?
N3 C4 C5 129.1(4) . . ?
C5 C4 C9 123.2(4) . . ?
C4 C9 C1 106.5(3) . . ?
C8 C9 C4 118.2(4) . . ?
C8 C9 C1 135.2(4) . . ?
C23 N15 C16 110.3(4) . . ?
C2 C1 C9 106.6(4) . . ?
C2 C1 C13 123.1(4) . . ?
C13 C1 C9 130.2(3) . . ?
C18 C17 C12 128.0(4) . . ?
C16 C17 C18 106.8(3) . . ?
C16 C17 C12 125.1(4) . . ?
C23 C18 C17 106.5(4) . . ?
C19 C18 C17 133.9(4) . . ?
C19 C18 C23 119.5(4) . . ?
O10 C14 C13 109.4(3) . . ?
O25 C14 O10 119.4(4) . . ?
O25 C14 C13 131.2(4) . . ?
N15 C23 C18 107.4(3) . . ?
N15 C23 C22 130.9(5) . . ?
C22 C23 C18 121.7(5) . . ?
O10 C11 C12 109.4(3) . . ?
O24 C11 O10 120.0(4) . . ?
O24 C11 C12 130.6(4) . . ?
C7 C8 C9 118.7(4) . . ?
C17 C12 C11 121.1(3) . . ?
C13 C12 C17 131.4(4) . . ?
C13 C12 C11 107.2(3) . . ?
N3 C2 C1 109.5(4) . . ?
N15 C16 C17 108.9(4) . . ?
C1 C13 C14 120.0(3) . . ?
C12 C13 C1 133.1(4) . . ?
C12 C13 C14 106.9(4) . . ?
C6 C5 C4 116.9(4) . . ?
C5 C6 C7 121.1(4) . . ?
C21 C22 C23 117.5(5) . . ?
C19 C20 C21 121.0(5) . . ?
C20 C19 C18 118.6(5) . . ?
C8 C7 C6 121.7(4) . . ?
C22 C21 C20 121.6(5) . . ?

_olex2_date_sample_data_collection 2016-10-13
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bpma
_database_code_depnum_ccdc_archive 'CCDC 1518041'
_audit_update_record             
;
2016-11-19 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H10 O3'
_chemical_formula_sum            'C16 H10 O3'
_chemical_formula_weight         250.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2208(4)
_cell_length_b                   5.94826(19)
_cell_length_c                   13.8485(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.601(3)
_cell_angle_gamma                90.00
_cell_volume                     1228.19(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2353
_cell_measurement_theta_min      3.9170
_cell_measurement_theta_max      74.0750
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4627
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.94
_diffrn_reflns_theta_max         73.98
_reflns_number_total             2412
_reflns_number_gt                1943
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0717P)²+0.0519P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2412
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O7 O 0.74464(7) 0.0719(2) 0.46687(7) 0.0617(3) Uani 1 1 d . . .
C10 C 0.71629(9) 0.3355(2) 0.33896(9) 0.0445(3) Uani 1 1 d . . .
C12 C 0.83355(9) 0.1997(2) 0.24184(10) 0.0452(3) Uani 1 1 d . . .
C9 C 0.78159(9) 0.1995(2) 0.32106(10) 0.0453(3) Uani 1 1 d . . .
O18 O 0.85029(9) -0.1261(2) 0.41210(10) 0.0765(4) Uani 1 1 d . . .
O19 O 0.63819(9) 0.3271(2) 0.47654(8) 0.0743(4) Uani 1 1 d . . .
C8 C 0.79953(11) 0.0286(3) 0.40064(11) 0.0563(4) Uani 1 1 d . . .
C1 C 0.66719(9) 0.5158(2) 0.27983(10) 0.0436(3) Uani 1 1 d . . .
C2 C 0.62872(10) 0.6930(3) 0.32243(11) 0.0533(4) Uani 1 1 d . . .
H2 H 0.6352 0.6999 0.3906 0.064 Uiso 1 1 calc R . .
C6 C 0.65453(10) 0.5075(3) 0.17696(10) 0.0518(4) Uani 1 1 d . . .
H6 H 0.6785 0.3890 0.1468 0.062 Uiso 1 1 calc R . .
C5 C 0.60676(11) 0.6741(3) 0.12007(12) 0.0637(5) Uani 1 1 d . . .
H5 H 0.5988 0.6674 0.0518 0.076 Uiso 1 1 calc R . .
C11 C 0.69259(10) 0.2579(3) 0.43297(10) 0.0537(4) Uani 1 1 d . . .
C13 C 0.88639(10) 0.3834(3) 0.22973(11) 0.0542(4) Uani 1 1 d . . .
H13 H 0.8872 0.5088 0.2700 0.065 Uiso 1 1 calc R . .
C15 C 0.93525(12) 0.1993(4) 0.09705(13) 0.0681(5) Uani 1 1 d . . .
H15 H 0.9694 0.1991 0.0484 0.082 Uiso 1 1 calc R . .
C16 C 0.88219(13) 0.0169(3) 0.10743(13) 0.0699(5) Uani 1 1 d . . .
H16 H 0.8801 -0.1055 0.0652 0.084 Uiso 1 1 calc R . .
C17 C 0.83193(11) 0.0150(3) 0.18041(12) 0.0576(4) Uani 1 1 d . . .
H17 H 0.7972 -0.1098 0.1882 0.069 Uiso 1 1 calc R . .
C3 C 0.58101(11) 0.8587(3) 0.26445(14) 0.0611(4) Uani 1 1 d . . .
H3 H 0.5557 0.9762 0.2938 0.073 Uiso 1 1 calc R . .
C14 C 0.93769(11) 0.3815(3) 0.15849(13) 0.0648(5) Uani 1 1 d . . .
H14 H 0.9741 0.5038 0.1519 0.078 Uiso 1 1 calc R . .
C4 C 0.57071(11) 0.8506(3) 0.16362(14) 0.0639(4) Uani 1 1 d . . .
H4 H 0.5395 0.9639 0.1249 0.077 Uiso 1 1 calc R . .


_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
O7 C8 1.384(2) . ?
O7 C11 1.386(2) . ?
C10 C9 1.342(2) . ?
C10 C1 1.4606(19) . ?
C10 C11 1.4922(19) . ?
C12 C13 1.387(2) . ?
C12 C17 1.387(2) . ?
C12 C9 1.4758(19) . ?
C9 C8 1.484(2) . ?
O18 C8 1.191(2) . ?
O19 C11 1.1916(19) . ?
C1 C2 1.3934(19) . ?
C1 C6 1.3995(19) . ?
C2 C3 1.381(2) . ?
C6 C5 1.379(2) . ?
C5 C4 1.378(2) . ?
C13 C14 1.376(2) . ?
C15 C14 1.374(3) . ?
C15 C16 1.377(3) . ?
C16 C17 1.385(2) . ?
C3 C4 1.374(3) . ?

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
C8 O7 C11 107.72(11) . . ?
C9 C10 C1 130.78(12) . . ?
C9 C10 C11 107.02(13) . . ?
C1 C10 C11 122.00(13) . . ?
C13 C12 C17 119.29(14) . . ?
C13 C12 C9 120.07(13) . . ?
C17 C12 C9 120.62(13) . . ?
C10 C9 C12 131.62(13) . . ?
C10 C9 C8 107.95(13) . . ?
C12 C9 C8 120.43(13) . . ?
O18 C8 O7 121.17(14) . . ?
O18 C8 C9 130.22(16) . . ?
O7 C8 C9 108.61(13) . . ?
C2 C1 C6 118.29(14) . . ?
C2 C1 C10 121.98(12) . . ?
C6 C1 C10 119.67(12) . . ?
C3 C2 C1 120.68(14) . . ?
C5 C6 C1 120.34(14) . . ?
C4 C5 C6 120.53(15) . . ?
O19 C11 O7 120.79(14) . . ?
O19 C11 C10 130.51(16) . . ?
O7 C11 C10 108.68(13) . . ?
C14 C13 C12 120.45(15) . . ?
C14 C15 C16 120.01(16) . . ?
C15 C16 C17 120.29(16) . . ?
C16 C17 C12 119.80(16) . . ?
C4 C3 C2 120.32(15) . . ?
C15 C14 C13 120.14(17) . . ?
C3 C4 C5 119.81(16) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        73.98
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.085
