# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ld_01

_database_code_depnum_ccdc_archive 'CCDC 2211132'
loop_
_audit_author_name
_audit_author_address
'Lukasz Duda'
;University of Wroclaw, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            6O,6O-DFF
_chemical_name_systematic        
3,6-bis(4-(hexyloxy)phenyl)furo[3,4-c]furan-1,4-dione
_chemical_formula_moiety         'C30 H34 O6'
_chemical_formula_sum            'C30 H34 O6'
_chemical_formula_weight         490.57
_chemical_melting_point          242
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.3226(10)
_cell_length_b                   7.1359(12)
_cell_length_c                   16.897(3)
_cell_angle_alpha                95.40(2)
_cell_angle_beta                 90.29(2)
_cell_angle_gamma                96.87(2)
_cell_volume                     634.3(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.4240
_cell_measurement_theta_min      2.5930
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             262
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'recrystallized from dichloromethane'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22149
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         75.646
_diffrn_reflns_theta_min         2.627
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  56.00   0.50    0.11    --   30.00  77.00 -66.92   50
  2  ω     49.00  78.00   0.50    0.11    --   46.00  73.00-133.15   58
  3  ω     46.00  71.00   0.50    0.11    --   42.00  72.00  -4.18   50
  4  ω     36.00  61.00   0.50    0.11    --   34.00  76.00  60.89   50
  5  ω     49.00  74.00   0.50    0.11    --   46.00  73.00 172.94   50
  6  ω     34.00  59.00   0.50    0.11    --   30.00  72.00  62.79   50
  7  ω     31.00  56.00   0.50    0.11    --   26.00  71.00  54.08   50
  8  ω     32.00  57.00   0.50    0.11    --   26.00  68.00  45.89   50
  9  ω     38.00  64.00   0.50    0.11    --   26.00  68.00 149.01   52
 10  ω     55.00  80.00   0.50    0.11    --   50.00  69.00  41.02   50
 11  ω     53.00  78.00   0.50    0.11    --   46.00  64.00  46.66   50
 12  ω     40.00  65.00   0.50    0.11    --   34.00  65.00 -10.33   50
 13  ω     45.00  70.00   0.50    0.11    --   38.00  64.00  49.13   50
 14  ω     49.00  74.00   0.50    0.11    --   42.00  63.00 124.92   50
 15  ω     53.00  78.00   0.50    0.11    --   46.00  63.00 108.33   50
 16  ω     41.00  66.00   0.50    0.11    --   34.00  63.00  46.01   50
 17  ω     49.00  74.00   0.50    0.11    --   42.00  62.00 141.64   50
 18  ω     37.00  62.00   0.50    0.11    --   30.00  63.00 121.20   50
 19  ω     53.00  78.00   0.50    0.11    --   46.00  61.00 156.07   50
 20  ω     49.00  74.00   0.50    0.11    --   42.00  61.00   0.68   50
 21  ω     40.00  66.00   0.50    0.11    --   34.00  65.00 -84.85   52
 22  ω     39.00  71.00   0.50    0.11    --   34.00  70.00-163.49   64
 23  ω     57.00  82.00   0.50    0.11    --   50.00  64.00-172.37   50
 24  ω     58.00  83.00   0.50    0.11    --   50.00  58.00  39.70   50
 25  ω     50.00  75.00   0.50    0.11    --   42.00  59.00  86.97   50
 26  ω     69.00 115.00   0.50    0.11    --   83.00  -2.00  -0.91   92
 27  ω     10.00  35.00   0.50    0.11    --   59.64 -30.00 150.00   50
 28  ω     10.00  36.00   0.50    0.11    --   59.64 -30.00 120.00   52
 29  ω     10.00  35.00   0.50    0.11    --   59.64 -30.00  90.00   50
 30  ω     10.00  35.00   0.50    0.11    --   59.64 -30.00  30.00   50
 31  ω     11.00  37.00   0.50    0.11    --   59.64 -30.00 -30.00   52
 32  ω     10.00  35.00   0.50    0.11    --   59.64 -30.00 -60.00   50
 33  ω     11.00  37.00   0.50    0.11    --   59.64 -30.00-150.00   52
 34  ω     10.00  35.00   0.50    0.11    --   59.64 -30.00-180.00   50
 35  ω      4.00  29.00   0.50    0.11    --   14.00  94.00   6.70   50
 36  ω     14.00  39.00   0.50    0.11    --   22.00  91.00 107.87   50
 37  ω     14.00  39.00   0.50    0.11    --   18.00  85.00  50.24   50
 38  ω      5.00  30.00   0.50    0.11    --   14.00  93.00-101.18   50
 39  ω     11.00  36.00   0.50    0.11    --   18.00  89.00-156.34   50
 40  ω    -66.00 -36.00   0.50    0.11    --  -79.25  59.00-117.85   60
 41  ω   -113.00 -81.00   0.50    0.11    --  -79.25 131.00-103.78   64
 42  ω    -64.00 -39.00   0.50    0.11    --  -79.25 131.00-103.78   50
 43  ω    -68.00 -20.00   0.50    0.11    --  -61.22 126.00-120.00   96
 44  ω    -72.00 -46.00   0.50    0.11    --  -75.17 126.00 -60.00   52
 45  ω    -59.00 -34.00   0.50    0.11    --  -79.25 123.00-124.64   50
 46  ω    -24.00   2.00   0.50    0.11    --   -6.00 105.00  54.81   52
 47  ω    -57.00 -24.00   0.50    0.11    --  -30.00 129.00  53.56   66
 48  ω    -66.00 -29.00   0.50    0.11    --  -75.17 126.00  60.00   74
 49  ω    -63.00 -38.00   0.50    0.11    --  -79.25 104.00 117.64   50
 50  ω   -100.00 -74.00   0.50    0.11    --  -75.17 126.00  60.00   52
 51  ω    -80.00 -54.00   0.50    0.11    --  -79.25 109.00  27.74   52
 52  ω   -109.00 -68.00   0.50    0.11    --  -79.25 123.00-124.64   82
 53  ω   -108.00 -38.00   0.50    0.11    --  -79.25 122.00 -70.33  140
 54  ω     79.00 104.00   0.50    0.11    --   74.25-126.00 -60.00   50
 55  ω     40.00 100.00   0.50    0.11    --   79.20-126.00-150.00  120
 56  ω     35.00  68.00   0.50    0.11    --   74.25-126.00 -60.00   66
 57  ω     44.00  80.00   0.50    0.11    --   79.20-126.00 -60.00   72
 58  ω     36.00  62.00   0.50    0.11    --   79.20-126.00 -90.00   52
 59  ω     41.00  69.00   0.50    0.11    --   83.00-125.00-111.28   56
 60  ω     45.00  77.00   0.50    0.11    --   79.20-126.00-180.00   64
 61  ω     48.00  73.00   0.50    0.11    --   83.00-116.00-140.02   50
 62  ω     76.00 111.00   0.50    0.11    --   83.00-125.00-111.28   70
 63  ω     60.00 101.00   0.50    0.11    --   79.20-126.00  60.00   82
 64  ω     38.00 110.00   0.50    0.11    --   79.20-126.00  90.00  144
 65  ω     41.00  66.00   0.50    0.11    --   83.00-114.00 119.56   50
 66  ω     83.00 108.00   0.50    0.11    --   83.00-114.00 119.56   50
 67  ω     43.00 107.00   0.50    0.11    --   83.00-113.00 151.56  128
 68  ω     41.00  78.00   0.50    0.11    --   79.20 -95.00  90.00   74
 69  ω     32.00  63.00   0.50    0.11    --   59.64 -95.00  30.00   62
 70  ω     40.00  88.00   0.50    0.11    --   79.20 -95.00 -30.00   96
 71  ω     90.00 121.00   0.50    0.11    --   79.20 126.00   0.00   62
 72  ω     84.00 125.00   0.50    0.11    --   79.20 126.00 -60.00   82
 73  ω     92.00 123.00   0.50    0.11    --   79.20 126.00-150.00   62
 74  ω     83.00 122.00   0.50    0.11    --   79.20 126.00  90.00   78
 75  ω     93.00 119.00   0.50    0.11    --   79.20 126.00 120.00   52
 76  ω     69.00  94.00   0.50    0.11    --   66.00  73.00  80.96   50
 77  ω     66.00  91.00   0.50    0.11    --   62.00  72.00  95.30   50
 78  ω     66.00  91.00   0.50    0.11    --   62.00  72.00  36.62   50
 79  ω     67.00  92.00   0.50    0.11    --   62.00  70.00 118.74   50
 80  ω     67.00  92.00   0.50    0.11    --   62.00  71.00 -60.74   50
 81  ω     62.00  87.00   0.50    0.11    --   58.00  72.00 -75.96   50
 82  ω     69.00  94.00   0.50    0.11    --   66.00  73.00-101.20   50
 83  ω     64.00  89.00   0.50    0.11    --   58.00  65.00-178.03   50
 84  ω    100.00 125.00   0.50    0.11    --   83.00  65.00 -53.76   50
 85  ω     65.00  90.00   0.50    0.11    --   58.00  62.00-132.09   50
 86  ω     65.00  90.00   0.50    0.11    --   58.00  64.00  43.64   50
 87  ω     61.00  86.00   0.50    0.11    --   54.00  62.00  39.03   50
 88  ω     65.00  90.00   0.50    0.11    --   58.00  62.00 100.59   50
 89  ω     61.00  86.00   0.50    0.11    --   54.00  62.00 131.44   50
 90  ω     62.00  87.00   0.50    0.11    --   54.00  59.00 156.00   50
 91  ω     61.00  86.00   0.50    0.11    --   54.00  62.00 116.44   50
 92  ω     65.00  90.00   0.50    0.11    --   58.00  60.00  83.26   50
 93  ω     45.00 113.00   0.50    0.11    --   83.00   2.00 177.90  136
 94  ω     50.00  75.00   0.50    0.11    --   83.00   6.00  60.02   50
 95  ω     88.00 113.00   0.50    0.11    --   83.00   6.00  60.02   50
 96  ω     84.00 121.00   0.50    0.11    --   79.20  30.00-180.00   74
 97  ω     76.00 109.00   0.50    0.11    --   74.25   0.00 -90.00   66
 98  ω     54.00 122.00   0.50    0.11    --   83.00  12.00 -71.98  136
 99  ω   -100.00 -75.00   0.50    0.11    --  -66.00 -52.00 -22.96   50
100  ω   -105.00 -80.00   0.50    0.11    --  -79.25 -79.00 175.91   50
101  ω   -105.00 -80.00   0.50    0.11    --  -79.25 -78.00 103.61   50
102  ω   -106.00 -81.00   0.50    0.11    --  -79.25 -75.00 133.80   50
103  ω   -105.00 -80.00   0.50    0.11    --  -78.00 -75.00  56.86   50
104  ω   -102.00 -76.00   0.50    0.11    --  -74.00 -75.00  69.27   52
105  ω   -106.00 -81.00   0.50    0.11    --  -78.00 -74.00  16.71   50
106  ω   -107.00 -82.00   0.50    0.11    --  -79.25 -74.00 144.79   50
107  ω   -105.00 -80.00   0.50    0.11    --  -79.25 -78.00  -2.90   50
108  ω   -109.00 -84.00   0.50    0.11    --  -79.25 -74.00  -9.94   50
109  ω   -106.00 -81.00   0.50    0.11    --  -79.25 -75.00-119.84   50
110  ω   -107.00 -82.00   0.50    0.11    --  -79.25 -74.00-115.48   50
111  ω   -112.00 -82.00   0.50    0.11    --  -79.25 -77.00-147.09   60
112  ω   -100.00 -75.00   0.50    0.11    --  -70.00 -73.00-111.61   50
113  ω    -99.00 -73.00   0.50    0.11    --  -70.00 -74.00-115.99   52
114  ω   -105.00 -78.00   0.50    0.11    --  -74.00 -73.00 -56.98   54
115  ω   -109.00 -82.00   0.50    0.11    --  -79.25 -73.00 -56.04   54
116  ω   -108.00 -83.00   0.50    0.11    --  -79.25 -73.00 -18.07   50
117  ω    -88.00 -62.00   0.50    0.11    --  -58.00 -71.00 -27.60   52
118  ω   -117.00 -84.00   0.50    0.11    --  -79.25 -70.00 -65.67   66
119  ω    -81.00 -55.00   0.50    0.11    --  -50.00 -72.00  18.45   52
120  ω   -109.00 -84.00   0.50    0.11    --  -79.25 -69.00 -75.73   50
121  ω   -110.00 -84.00   0.50    0.11    --  -79.25 -71.00  91.25   52
122  ω   -105.00 -76.00   0.50    0.11    --  -70.00 -72.00 122.01   58
123  ω   -103.00 -76.00   0.50    0.11    --  -70.00 -71.00 168.51   54
124  ω   -112.00 -87.00   0.50    0.11    --  -79.25 -69.00 177.24   50
125  ω   -110.00 -85.00   0.50    0.11    --  -79.25 -65.00 167.30   50
126  ω   -117.00 -92.00   0.50    0.11    --  -79.25 -68.00  59.61   50
127  ω   -106.00 -80.00   0.50    0.11    --  -74.00 -64.00  41.80   52
128  ω   -114.00 -89.00   0.50    0.11    --  -79.25 -61.00 146.55   50
129  ω   -110.00 -85.00   0.50    0.11    --  -79.25 -68.00 -31.29   50
130  ω   -115.00 -88.00   0.50    0.11    --  -79.25 -69.00 -82.82   54
131  ω   -107.00 -81.00   0.50    0.11    --  -74.00 -63.00-163.60   52
132  ω   -111.00 -86.00   0.50    0.11    --  -79.25 -61.00-106.25   50
133  ω   -105.00 -80.00   0.50    0.11    --  -62.00 -62.00-105.69   50
134  ω   -113.00 -86.00   0.50    0.11    --  -79.25 -61.00-178.77   54
135  ω   -103.00 -77.00   0.50    0.11    --  -70.00 -58.00-169.81   52
136  ω    -97.00 -72.00   0.50    0.11    --  -62.00 -57.00  21.31   50
137  ω   -116.00 -91.00   0.50    0.11    --  -79.25 -58.00  -7.10   50
138  ω    -93.00 -67.00   0.50    0.11    --  -58.00 -61.00  98.38   52
139  ω    -99.00 -73.00   0.50    0.11    --  -66.00 -61.00 111.94   52
140  ω   -111.00 -86.00   0.50    0.11    --  -79.25 -61.00 170.57   50
141  ω   -108.00 -82.00   0.50    0.11    --  -74.00 -53.00  87.73   52
142  ω   -106.00 -80.00   0.50    0.11    --  -66.00 -57.00 -49.31   52
143  ω   -109.00 -84.00   0.50    0.11    --  -79.25 -81.00 -30.43   50
144  ω   -115.00 -84.00   0.50    0.11    --  -79.25 -89.00 -87.73   62
145  ω   -114.00 -89.00   0.50    0.11    --  -79.25 -86.00-111.49   50
146  ω   -112.00 -86.00   0.50    0.11    --  -79.25-151.00 -57.55   52
147  ω   -108.00 -80.00   0.50    0.11    --  -79.25 -81.00  47.82   56
148  ω   -115.00 -80.00   0.50    0.11    --  -79.25 -88.00  96.96   70
149  ω   -117.00 -92.00   0.50    0.11    --  -74.81-126.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0255799000
_diffrn_orient_matrix_UB_12      -0.1902210000
_diffrn_orient_matrix_UB_13      0.0371962000
_diffrn_orient_matrix_UB_21      -0.1537989000
_diffrn_orient_matrix_UB_22      -0.0958968000
_diffrn_orient_matrix_UB_23      -0.0734209000
_diffrn_orient_matrix_UB_31      0.2463719000
_diffrn_orient_matrix_UB_32      -0.0483882000
_diffrn_orient_matrix_UB_33      -0.0401787000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            ?
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2269
_reflns_number_total             2579
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0018(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.072
_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)+(0.0596P)²+0.1654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1114
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
O1 O 0.51785(15) 1.36343(11) 0.75816(5) 0.0228(2) Uani 1 1 d . . . . .
O2 O 0.23311(15) 0.69486(11) 0.48310(5) 0.0210(2) Uani 1 1 d . . . . .
O3 O 0.09019(15) 0.47756(11) 0.38087(5) 0.0244(2) Uani 1 1 d . . . . .
C1 C 0.2081(3) 2.27379(19) 0.96542(8) 0.0360(3) Uani 1 1 d . . . . .
H1A H 0.194921 2.220317 1.016789 0.054 Uiso 1 1 calc R U . . .
H1B H 0.095951 2.372968 0.964420 0.054 Uiso 1 1 calc R U . . .
H1C H 0.383115 2.328407 0.957819 0.054 Uiso 1 1 calc R U . . .
C2 C 0.1305(2) 2.11758(17) 0.89884(8) 0.0270(3) Uani 1 1 d . . . . .
H2A H -0.044355 2.059977 0.907896 0.032 Uiso 1 1 calc R U . . .
H2B H 0.131095 2.174227 0.847554 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3055(2) 1.96306(17) 0.89358(7) 0.0244(3) Uani 1 1 d . . . . .
H3A H 0.307186 1.908656 0.945333 0.029 Uiso 1 1 calc R U . . .
H3B H 0.479638 2.020909 0.883793 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2293(2) 1.80352(17) 0.82840(7) 0.0233(3) Uani 1 1 d . . . . .
H4A H 0.218251 1.857968 0.776901 0.028 Uiso 1 1 calc R U . . .
H4B H 0.059689 1.739681 0.839813 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4176(2) 1.65735(17) 0.82171(7) 0.0236(3) Uani 1 1 d . . . . .
H5A H 0.587956 1.721187 0.811076 0.028 Uiso 1 1 calc R U . . .
H5B H 0.426497 1.600834 0.872808 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3419(2) 1.50238(16) 0.75605(7) 0.0218(3) Uani 1 1 d . . . . .
H6A H 0.167255 1.442887 0.764080 0.026 Uiso 1 1 calc R U . . .
H6B H 0.347928 1.555359 0.703909 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4837(2) 1.21146(16) 0.70311(7) 0.0199(3) Uani 1 1 d . . . . .
C8 C 0.6579(2) 1.07894(16) 0.70668(7) 0.0220(3) Uani 1 1 d . . . . .
H8 H 0.789941 1.099988 0.745712 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6376(2) 0.91875(16) 0.65375(7) 0.0219(3) Uani 1 1 d . . . . .
H9 H 0.756327 0.830069 0.656358 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4424(2) 0.88517(16) 0.59577(7) 0.0203(3) Uani 1 1 d . . . . .
C11 C 0.2716(2) 1.01883(16) 0.59272(7) 0.0217(3) Uani 1 1 d . . . . .
H11 H 0.139843 0.998163 0.553598 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2903(2) 1.18073(16) 0.64555(7) 0.0214(3) Uani 1 1 d . . . . .
H12 H 0.172638 1.270080 0.642646 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4224(2) 0.71687(17) 0.54137(7) 0.0195(3) Uani 1 1 d . . . . .
C14 C 0.5527(2) 0.56268(16) 0.53256(7) 0.0202(3) Uani 1 1 d . . . . .
C15 C 0.2407(2) 0.52178(16) 0.43483(7) 0.0203(3) Uani 1 1 d . . . . .


_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
O1 C6 1.4458(13) . ?
O1 C7 1.3548(14) . ?
O2 C13 1.3902(14) . ?
O2 C15 1.4194(14) . ?
O3 C15 1.2044(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.5256(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5229(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5240(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5277(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5081(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.4063(16) . ?
C7 C12 1.3962(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3767(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.4079(17) . ?
C10 C11 1.3985(16) . ?
C10 C13 1.4350(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.3853(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.3660(16) . ?
C14 C14 1.419(2) 2_666 ?
C14 C15 1.4462(16) 2_666 ?

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
C7 O1 C6 117.13(9) . . ?
C13 O2 C15 110.09(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.61(11) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.64(10) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C3 C4 C5 112.13(10) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 111.43(10) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
O1 C6 C5 107.64(10) . . ?
O1 C6 H6A 110.2 . . ?
O1 C6 H6B 110.2 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
O1 C7 C8 115.78(10) . . ?
O1 C7 C12 124.33(10) . . ?
C12 C7 C8 119.89(11) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.14(11) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.60(11) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C13 119.98(10) . . ?
C11 C10 C9 118.55(11) . . ?
C11 C10 C13 121.46(11) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.39(11) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.42(11) . . ?
C11 C12 H12 120.3 . . ?
O2 C13 C10 117.59(10) . . ?
C14 C13 O2 108.42(10) . . ?
C14 C13 C10 133.98(11) . . ?
C13 C14 C14 109.18(13) . 2_666 ?
C13 C14 C15 143.39(11) . 2_666 ?
C14 C14 C15 107.43(13) 2_666 2_666 ?
O2 C15 C14 104.88(9) . 2_666 ?
O3 C15 O2 119.85(10) . . ?
O3 C15 C14 135.27(11) . 2_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9 O3 0.95 2.46 3.3342(15) 152.8 2_666 yes
C12 H12 O3 0.95 2.47 3.4095(15) 171.1 2_576 yes

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
O1 C7 C8 C9 179.37(10) . . . . ?
O1 C7 C12 C11 -179.21(10) . . . . ?
O2 C13 C14 C14 0.02(15) . . . 2_666 ?
O2 C13 C14 C15 -179.76(14) . . . 2_666 ?
C1 C2 C3 C4 179.02(10) . . . . ?
C2 C3 C4 C5 176.64(10) . . . . ?
C3 C4 C5 C6 -179.03(10) . . . . ?
C4 C5 C6 O1 -175.49(9) . . . . ?
C6 O1 C7 C8 179.98(9) . . . . ?
C6 O1 C7 C12 -0.45(16) . . . . ?
C7 O1 C6 C5 -179.62(9) . . . . ?
C7 C8 C9 C10 -0.26(17) . . . . ?
C8 C7 C12 C11 0.35(17) . . . . ?
C8 C9 C10 C11 0.60(17) . . . . ?
C8 C9 C10 C13 -179.53(10) . . . . ?
C9 C10 C11 C12 -0.47(17) . . . . ?
C9 C10 C13 O2 -177.21(9) . . . . ?
C9 C10 C13 C14 3.0(2) . . . . ?
C10 C11 C12 C7 0.00(17) . . . . ?
C10 C13 C14 C14 179.81(12) . . . 2_666 ?
C10 C13 C14 C15 0.0(3) . . . 2_666 ?
C11 C10 C13 O2 2.65(16) . . . . ?
C11 C10 C13 C14 -177.12(12) . . . . ?
C12 C7 C8 C9 -0.22(17) . . . . ?
C13 O2 C15 O3 179.92(10) . . . . ?
C13 O2 C15 C14 0.25(11) . . . 2_666 ?
C13 C10 C11 C12 179.66(10) . . . . ?
C15 O2 C13 C10 179.99(9) . . . . ?
C15 O2 C13 C14 -0.18(12) . . . . ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.165
_oxdiff_exptl_absorpt_empirical_full_min 0.446





