# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_km3bm_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2359711'
loop_
_audit_author_name
_audit_author_address
'Elies Molins'
;ICMAB CSIC
Spain
;
_audit_update_record             
;
2024-05-31 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;

_audit_creation_date             2024-05-30T19:44:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C34 H20 F2'
_chemical_formula_sum            'C34 H20 F2'
_chemical_formula_weight         466.5

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8757(14)
_cell_length_b                   14.4236(15)
_cell_length_c                   15.2937(16)
_cell_angle_alpha                115.734(2)
_cell_angle_beta                 106.734(2)
_cell_angle_gamma                90.696(2)
_cell_volume                     2419.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5104
_cell_measurement_theta_min      4.977
_cell_measurement_theta_max      40.61
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.7457
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.983

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.032886
_diffrn_orient_matrix_ub_12      -0.073959
_diffrn_orient_matrix_ub_13      -0.025125
_diffrn_orient_matrix_ub_21      -0.074835
_diffrn_orient_matrix_ub_22      0.016175
_diffrn_orient_matrix_ub_23      -0.026051
_diffrn_orient_matrix_ub_31      0.010493
_diffrn_orient_matrix_ub_32      -0.019245
_diffrn_orient_matrix_ub_33      -0.067932
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_number            74056
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.563
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             11991
_reflns_number_gt                5426
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+0.4696P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_number_reflns         11991
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1806
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.029

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
F1 F 0.66519(13) 0.02732(13) 0.65034(12) 0.1003(5) Uani 1 1 d . . . . .
F2 F 0.85287(14) 0.16315(12) 0.75237(10) 0.0978(5) Uani 1 1 d . . . . .
F3 F 0.52081(13) 0.23668(14) 0.67601(10) 0.1007(5) Uani 1 1 d . . . . .
F4 F 0.67731(15) 0.38619(13) 0.71248(11) 0.1076(6) Uani 1 1 d . . . . .
C1 C 0.9180(2) 0.18673(19) 0.42442(17) 0.0668(6) Uani 1 1 d . . . . .
C2 C 0.9685(2) 0.2378(2) 0.38141(19) 0.0810(8) Uani 1 1 d . . . . .
C3 C 1.0554(3) 0.1960(3) 0.3432(3) 0.1131(11) Uani 1 1 d . . . . .
H3 H 1.086757 0.227549 0.313146 0.136 Uiso 1 1 calc R U . . .
C4 C 1.0924(3) 0.1122(4) 0.3498(3) 0.1339(14) Uani 1 1 d . . . . .
H4 H 1.148929 0.086089 0.32443 0.161 Uiso 1 1 calc R U . . .
C5 C 1.0461(3) 0.0635(3) 0.3951(3) 0.1177(11) Uani 1 1 d . . . . .
H5 H 1.073768 0.006527 0.401065 0.141 Uiso 1 1 calc R U . . .
C6 C 0.9616(2) 0.0986(2) 0.4301(2) 0.0855(8) Uani 1 1 d . . . . .
H6 H 0.931418 0.064184 0.45854 0.103 Uiso 1 1 calc R U . . .
C7 C 0.83116(18) 0.22616(17) 0.46134(15) 0.0576(6) Uani 1 1 d . . . . .
C8 C 0.79916(19) 0.31893(18) 0.46195(15) 0.0600(6) Uani 1 1 d . . . . .
C9 C 0.8522(2) 0.3707(2) 0.42003(18) 0.0753(7) Uani 1 1 d . . . . .
C10 C 0.9332(2) 0.3268(2) 0.3797(2) 0.0884(9) Uani 1 1 d . . . . .
H10 H 0.964952 0.358787 0.350199 0.106 Uiso 1 1 calc R U . . .
C11 C 0.7184(2) 0.36728(19) 0.50531(17) 0.0708(7) Uani 1 1 d . . . . .
H11 H 0.683444 0.335868 0.533257 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6913(3) 0.4589(2) 0.5067(2) 0.0909(8) Uani 1 1 d . . . . .
H12 H 0.639047 0.489875 0.536366 0.109 Uiso 1 1 calc R U . . .
C13 C 0.7426(3) 0.5073(2) 0.4630(3) 0.1055(10) Uani 1 1 d . . . . .
H13 H 0.722487 0.568881 0.462643 0.127 Uiso 1 1 calc R U . . .
C14 C 0.8194(3) 0.4647(2) 0.4224(2) 0.1017(10) Uani 1 1 d . . . . .
H14 H 0.852495 0.497936 0.394789 0.122 Uiso 1 1 calc R U . . .
C15 C 0.78041(17) 0.17218(16) 0.50781(15) 0.0535(5) Uani 1 1 d . . . . .
C16 C 0.68207(17) 0.10197(17) 0.45504(16) 0.0555(5) Uani 1 1 d . . . . .
C17 C 0.64511(19) 0.05237(19) 0.50395(18) 0.0680(6) Uani 1 1 d . . . . .
H17 H 0.580961 0.003824 0.46859 0.082 Uiso 1 1 calc R U . . .
C18 C 0.7017(2) 0.07420(19) 0.60257(19) 0.0676(6) Uani 1 1 d . . . . .
C19 C 0.7967(2) 0.14396(19) 0.65462(16) 0.0667(6) Uani 1 1 d . . . . .
C20 C 0.8368(2) 0.19309(18) 0.60920(16) 0.0664(6) Uani 1 1 d . . . . .
H20 H 0.901707 0.240559 0.645843 0.08 Uiso 1 1 calc R U . . .
C21 C 0.61075(19) 0.07794(19) 0.34879(18) 0.0636(6) Uani 1 1 d . . . . .
C22 C 0.6312(2) 0.0024(2) 0.26267(19) 0.0731(7) Uani 1 1 d . . . . .
C23 C 0.5585(3) -0.0209(3) 0.1608(2) 0.0959(10) Uani 1 1 d . . . . .
C24 C 0.4681(3) 0.0330(3) 0.1539(3) 0.1159(14) Uani 1 1 d . . . . .
H24 H 0.421083 0.018596 0.089103 0.139 Uiso 1 1 calc R U . . .
C25 C 0.4465(3) 0.1056(3) 0.2384(3) 0.1045(11) Uani 1 1 d . . . . .
C26 C 0.5168(2) 0.1280(2) 0.3379(2) 0.0777(8) Uani 1 1 d . . . . .
C27 C 0.7188(3) -0.0558(2) 0.2697(2) 0.0860(8) Uani 1 1 d . . . . .
H27 H 0.765046 -0.04323 0.334204 0.103 Uiso 1 1 calc R U . . .
C28 C 0.7369(3) -0.1295(3) 0.1845(3) 0.1175(12) Uani 1 1 d . . . . .
H28 H 0.795468 -0.165814 0.191238 0.141 Uiso 1 1 calc R U . . .
C29 C 0.6655(4) -0.1506(3) 0.0849(3) 0.1421(19) Uani 1 1 d . . . . .
H29 H 0.677224 -0.201081 0.026534 0.171 Uiso 1 1 calc R U . . .
C30 C 0.5814(4) -0.0977(4) 0.0755(3) 0.1378(18) Uani 1 1 d . . . . .
H30 H 0.536313 -0.112215 0.009982 0.165 Uiso 1 1 calc R U . . .
C31 C 0.3521(3) 0.1582(4) 0.2270(4) 0.145(2) Uani 1 1 d . . . . .
H31 H 0.306879 0.145324 0.16201 0.174 Uiso 1 1 calc R U . . .
C32 C 0.3304(4) 0.2251(5) 0.3101(5) 0.168(3) Uani 1 1 d . . . . .
H32 H 0.269345 0.258262 0.302495 0.201 Uiso 1 1 calc R U . . .
C33 C 0.3975(3) 0.2465(3) 0.4084(4) 0.1353(15) Uani 1 1 d . . . . .
H33 H 0.380473 0.29353 0.46523 0.162 Uiso 1 1 calc R U . . .
C34 C 0.4875(2) 0.1997(3) 0.4223(3) 0.0979(9) Uani 1 1 d . . . . .
H34 H 0.530713 0.21492 0.488602 0.117 Uiso 1 1 calc R U . . .
C35 C 0.9533(2) 0.4002(2) 1.07785(19) 0.0727(7) Uani 1 1 d . . . . .
C36 C 0.9846(2) 0.3245(2) 0.9967(2) 0.0914(8) Uani 1 1 d . . . . .
H36 H 0.936752 0.297981 0.92972 0.11 Uiso 1 1 calc R U . . .
C37 C 1.0825(3) 0.2898(3) 1.0139(3) 0.1161(11) Uani 1 1 d . . . . .
H37 H 1.100809 0.240601 0.95904 0.139 Uiso 1 1 calc R U . . .
C38 C 1.1564(3) 0.3280(3) 1.1146(4) 0.1267(13) Uani 1 1 d . . . . .
H38 H 1.222336 0.302467 1.125844 0.152 Uiso 1 1 calc R U . . .
C39 C 1.1325(3) 0.4007(3) 1.1943(3) 0.1115(12) Uani 1 1 d . . . . .
H39 H 1.182366 0.425396 1.260235 0.134 Uiso 1 1 calc R U . . .
C40 C 1.0311(2) 0.4411(2) 1.1795(2) 0.0842(8) Uani 1 1 d . . . . .
C41 C 1.0058(3) 0.5183(3) 1.2597(2) 0.0950(10) Uani 1 1 d . . . . .
H41 H 1.055023 0.542892 1.325874 0.114 Uiso 1 1 calc R U . . .
C42 C 0.9098(3) 0.5608(2) 1.2458(2) 0.0859(9) Uani 1 1 d . . . . .
C43 C 0.8305(2) 0.5192(2) 1.14404(18) 0.0722(7) Uani 1 1 d . . . . .
C44 C 0.8511(2) 0.43593(18) 1.06219(17) 0.0647(6) Uani 1 1 d . . . . .
C45 C 0.8855(4) 0.6427(3) 1.3275(3) 0.1176(13) Uani 1 1 d . . . . .
H45 H 0.935656 0.669405 1.393456 0.141 Uiso 1 1 calc R U . . .
C46 C 0.7924(4) 0.6831(3) 1.3127(3) 0.1326(16) Uani 1 1 d . . . . .
H46 H 0.778453 0.736016 1.368263 0.159 Uiso 1 1 calc R U . . .
C47 C 0.7148(3) 0.6451(3) 1.2121(3) 0.1160(11) Uani 1 1 d . . . . .
H47 H 0.651304 0.674419 1.201693 0.139 Uiso 1 1 calc R U . . .
C48 C 0.7343(3) 0.5655(2) 1.1311(2) 0.0901(9) Uani 1 1 d . . . . .
H48 H 0.683152 0.541107 1.065754 0.108 Uiso 1 1 calc R U . . .
C49 C 0.76277(18) 0.38230(17) 0.95920(15) 0.0591(6) Uani 1 1 d . . . . .
C50 C 0.68093(18) 0.30457(18) 0.94005(15) 0.0599(6) Uani 1 1 d . . . . .
C51 C 0.60015(19) 0.2555(2) 0.84400(16) 0.0705(7) Uani 1 1 d . . . . .
H51 H 0.545904 0.203404 0.830537 0.085 Uiso 1 1 calc R U . . .
C52 C 0.6004(2) 0.2837(2) 0.76937(16) 0.0706(7) Uani 1 1 d . . . . .
C53 C 0.6795(2) 0.3595(2) 0.78774(17) 0.0726(7) Uani 1 1 d . . . . .
C54 C 0.7615(2) 0.40885(19) 0.88132(17) 0.0718(7) Uani 1 1 d . . . . .
H54 H 0.815811 0.45968 0.892608 0.086 Uiso 1 1 calc R U . . .
C55 C 0.67840(18) 0.27157(19) 1.02026(16) 0.0630(6) Uani 1 1 d . . . . .
C56 C 0.6125(2) 0.3153(2) 1.08244(16) 0.0689(7) Uani 1 1 d . . . . .
C57 C 0.6153(2) 0.2872(2) 1.16265(18) 0.0802(8) Uani 1 1 d . . . . .
C58 C 0.6810(2) 0.2156(3) 1.1749(2) 0.0913(10) Uani 1 1 d . . . . .
H58 H 0.6844 0.199342 1.228148 0.11 Uiso 1 1 calc R U . . .
C59 C 0.7416(2) 0.1672(2) 1.1111(2) 0.0849(8) Uani 1 1 d . . . . .
C60 C 0.7403(2) 0.1951(2) 1.03089(19) 0.0731(7) Uani 1 1 d . . . . .
C61 C 0.5398(2) 0.3842(2) 1.0681(2) 0.0828(8) Uani 1 1 d . . . . .
H61 H 0.535377 0.402254 1.015842 0.099 Uiso 1 1 calc R U . . .
C62 C 0.4761(3) 0.4249(3) 1.1289(2) 0.1046(10) Uani 1 1 d . . . . .
H62 H 0.428546 0.469439 1.117402 0.126 Uiso 1 1 calc R U . . .
C63 C 0.4823(3) 0.3994(3) 1.2095(3) 0.1189(13) Uani 1 1 d . . . . .
H63 H 0.440164 0.428784 1.25196 0.143 Uiso 1 1 calc R U . . .
C64 C 0.5486(3) 0.3331(3) 1.2253(2) 0.1073(12) Uani 1 1 d . . . . .
H64 H 0.551068 0.316693 1.278335 0.129 Uiso 1 1 calc R U . . .
C65 C 0.8044(3) 0.0892(3) 1.1205(3) 0.1142(12) Uani 1 1 d . . . . .
H65 H 0.806952 0.071538 1.172714 0.137 Uiso 1 1 calc R U . . .
C66 C 0.8596(3) 0.0411(3) 1.0560(4) 0.1351(15) Uani 1 1 d . . . . .
H66 H 0.900283 -0.009094 1.064206 0.162 Uiso 1 1 calc R U . . .
C67 C 0.8572(3) 0.0655(3) 0.9745(3) 0.1228(12) Uani 1 1 d . . . . .
H67 H 0.894638 0.030279 0.929086 0.147 Uiso 1 1 calc R U . . .
C68 C 0.7999(2) 0.1407(2) 0.9638(2) 0.0935(9) Uani 1 1 d . . . . .
H68 H 0.799549 0.156913 0.911132 0.112 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
F1 C18 1.353(2) . ?
F2 C19 1.359(2) . ?
F3 C52 1.359(3) . ?
F4 C53 1.357(2) . ?
C1 C7 1.412(3) . ?
C1 C6 1.423(4) . ?
C1 C2 1.433(3) . ?
C2 C10 1.376(4) . ?
C2 C3 1.429(4) . ?
C3 C4 1.338(5) . ?
C4 C5 1.406(5) . ?
C5 C6 1.357(4) . ?
C7 C8 1.402(3) . ?
C7 C15 1.508(3) . ?
C8 C11 1.421(3) . ?
C8 C9 1.445(3) . ?
C9 C10 1.384(4) . ?
C9 C14 1.414(4) . ?
C11 C12 1.364(3) . ?
C12 C13 1.420(4) . ?
C13 C14 1.333(4) . ?
C15 C16 1.397(3) . ?
C15 C20 1.401(3) . ?
C16 C17 1.400(3) . ?
C16 C21 1.499(3) . ?
C17 C18 1.362(3) . ?
C18 C19 1.362(3) . ?
C19 C20 1.369(3) . ?
C21 C22 1.397(3) . ?
C21 C26 1.422(3) . ?
C22 C27 1.421(4) . ?
C22 C23 1.454(4) . ?
C23 C30 1.411(5) . ?
C23 C24 1.411(5) . ?
C24 C25 1.372(5) . ?
C25 C26 1.419(4) . ?
C25 C31 1.449(5) . ?
C26 C34 1.417(4) . ?
C27 C28 1.364(4) . ?
C28 C29 1.430(5) . ?
C29 C30 1.342(6) . ?
C31 C32 1.330(7) . ?
C32 C33 1.394(6) . ?
C33 C34 1.358(4) . ?
C35 C44 1.413(3) . ?
C35 C36 1.421(4) . ?
C35 C40 1.436(3) . ?
C36 C37 1.359(4) . ?
C37 C38 1.410(5) . ?
C38 C39 1.339(5) . ?
C39 C40 1.434(4) . ?
C40 C41 1.380(4) . ?
C41 C42 1.389(4) . ?
C42 C45 1.417(4) . ?
C42 C43 1.443(4) . ?
C43 C44 1.405(3) . ?
C43 C48 1.420(4) . ?
C44 C49 1.504(3) . ?
C45 C46 1.342(5) . ?
C46 C47 1.427(5) . ?
C47 C48 1.366(4) . ?
C49 C54 1.397(3) . ?
C49 C50 1.401(3) . ?
C50 C51 1.393(3) . ?
C50 C55 1.504(3) . ?
C51 C52 1.368(3) . ?
C52 C53 1.361(3) . ?
C53 C54 1.377(3) . ?
C55 C56 1.407(3) . ?
C55 C60 1.407(3) . ?
C56 C61 1.416(4) . ?
C56 C57 1.441(3) . ?
C57 C58 1.384(4) . ?
C57 C64 1.425(4) . ?
C58 C59 1.383(4) . ?
C59 C65 1.427(4) . ?
C59 C60 1.443(3) . ?
C60 C68 1.423(4) . ?
C61 C62 1.363(4) . ?
C62 C63 1.414(4) . ?
C63 C64 1.343(5) . ?
C65 C66 1.335(5) . ?
C66 C67 1.426(5) . ?
C67 C68 1.361(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
C7 C1 C6 123.0(2) . . ?
C7 C1 C2 120.0(2) . . ?
C6 C1 C2 117.0(2) . . ?
C10 C2 C3 121.8(3) . . ?
C10 C2 C1 119.0(3) . . ?
C3 C2 C1 119.2(3) . . ?
C4 C3 C2 121.1(3) . . ?
C3 C4 C5 120.2(3) . . ?
C6 C5 C4 120.9(3) . . ?
C5 C6 C1 121.5(3) . . ?
C8 C7 C1 119.9(2) . . ?
C8 C7 C15 120.8(2) . . ?
C1 C7 C15 119.0(2) . . ?
C7 C8 C11 122.9(2) . . ?
C7 C8 C9 119.4(2) . . ?
C11 C8 C9 117.7(2) . . ?
C10 C9 C14 122.6(3) . . ?
C10 C9 C8 119.0(2) . . ?
C14 C9 C8 118.4(3) . . ?
C2 C10 C9 122.6(2) . . ?
C12 C11 C8 121.2(2) . . ?
C11 C12 C13 120.2(3) . . ?
C14 C13 C12 120.2(3) . . ?
C13 C14 C9 122.2(3) . . ?
C16 C15 C20 118.73(18) . . ?
C16 C15 C7 123.73(18) . . ?
C20 C15 C7 117.54(19) . . ?
C15 C16 C17 119.0(2) . . ?
C15 C16 C21 123.86(18) . . ?
C17 C16 C21 117.15(19) . . ?
C18 C17 C16 120.9(2) . . ?
F1 C18 C17 120.9(2) . . ?
F1 C18 C19 119.0(2) . . ?
C17 C18 C19 120.1(2) . . ?
F2 C19 C18 119.0(2) . . ?
F2 C19 C20 120.0(2) . . ?
C18 C19 C20 120.9(2) . . ?
C19 C20 C15 120.3(2) . . ?
C22 C21 C26 120.8(2) . . ?
C22 C21 C16 120.8(2) . . ?
C26 C21 C16 118.2(2) . . ?
C21 C22 C27 122.9(2) . . ?
C21 C22 C23 119.3(3) . . ?
C27 C22 C23 117.8(3) . . ?
C30 C23 C24 124.3(4) . . ?
C30 C23 C22 117.9(4) . . ?
C24 C23 C22 117.8(3) . . ?
C25 C24 C23 123.0(3) . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 C31 120.9(4) . . ?
C26 C25 C31 119.8(4) . . ?
C34 C26 C25 117.0(3) . . ?
C34 C26 C21 123.4(2) . . ?
C25 C26 C21 119.7(3) . . ?
C28 C27 C22 121.9(3) . . ?
C27 C28 C29 119.7(4) . . ?
C30 C29 C28 120.0(4) . . ?
C29 C30 C23 122.8(4) . . ?
C32 C31 C25 119.6(5) . . ?
C31 C32 C33 121.3(5) . . ?
C34 C33 C32 120.9(5) . . ?
C33 C34 C26 121.4(4) . . ?
C44 C35 C36 123.0(2) . . ?
C44 C35 C40 119.9(3) . . ?
C36 C35 C40 117.1(3) . . ?
C37 C36 C35 121.9(3) . . ?
C36 C37 C38 120.3(4) . . ?
C39 C38 C37 120.6(4) . . ?
C38 C39 C40 121.0(3) . . ?
C41 C40 C39 122.2(3) . . ?
C41 C40 C35 118.7(3) . . ?
C39 C40 C35 119.0(3) . . ?
C40 C41 C42 122.7(3) . . ?
C41 C42 C45 122.8(3) . . ?
C41 C42 C43 118.8(3) . . ?
C45 C42 C43 118.3(4) . . ?
C44 C43 C48 122.6(2) . . ?
C44 C43 C42 119.5(3) . . ?
C48 C43 C42 117.9(3) . . ?
C43 C44 C35 119.9(2) . . ?
C43 C44 C49 119.9(2) . . ?
C35 C44 C49 120.1(2) . . ?
C46 C45 C42 122.1(4) . . ?
C45 C46 C47 120.2(4) . . ?
C48 C47 C46 119.7(4) . . ?
C47 C48 C43 121.6(3) . . ?
C54 C49 C50 119.1(2) . . ?
C54 C49 C44 120.6(2) . . ?
C50 C49 C44 120.29(18) . . ?
C51 C50 C49 119.41(19) . . ?
C51 C50 C55 118.8(2) . . ?
C49 C50 C55 121.74(18) . . ?
C52 C51 C50 120.2(2) . . ?
F3 C52 C53 119.1(2) . . ?
F3 C52 C51 120.3(2) . . ?
C53 C52 C51 120.6(2) . . ?
F4 C53 C52 119.3(2) . . ?
F4 C53 C54 119.8(2) . . ?
C52 C53 C54 120.9(2) . . ?
C53 C54 C49 119.8(2) . . ?
C56 C55 C60 120.4(2) . . ?
C56 C55 C50 120.0(2) . . ?
C60 C55 C50 119.5(2) . . ?
C55 C56 C61 122.9(2) . . ?
C55 C56 C57 119.4(3) . . ?
C61 C56 C57 117.6(2) . . ?
C58 C57 C64 122.4(3) . . ?
C58 C57 C56 119.0(3) . . ?
C64 C57 C56 118.6(3) . . ?
C59 C58 C57 122.6(3) . . ?
C58 C59 C65 122.3(3) . . ?
C58 C59 C60 119.1(3) . . ?
C65 C59 C60 118.6(3) . . ?
C55 C60 C68 123.0(2) . . ?
C55 C60 C59 119.3(3) . . ?
C68 C60 C59 117.6(3) . . ?
C62 C61 C56 121.8(3) . . ?
C61 C62 C63 120.1(3) . . ?
C64 C63 C62 120.5(3) . . ?
C63 C64 C57 121.4(3) . . ?
C66 C65 C59 121.3(3) . . ?
C65 C66 C67 121.1(4) . . ?
C68 C67 C66 119.5(4) . . ?
C67 C68 C60 121.8(3) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2359712'
loop_
_audit_author_name
_audit_author_address
'Elies Molins'
;ICMAB CSIC
Spain
;
_audit_update_record             
;
2024-05-31 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;

_audit_creation_date             2023-12-12T11:00:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C36 H26 O2'
_chemical_formula_moiety         'C36 H26 O2'
_chemical_formula_weight         490.57

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.927(5)
_cell_length_b                   12.154(7)
_cell_length_c                   12.340(7)
_cell_angle_alpha                77.669(13)
_cell_angle_beta                 84.626(14)
_cell_angle_gamma                74.586(13)
_cell_volume                     1259.9(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2481
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      20.51
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_crystal_description       needle
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS - Bruker Nonius area detector scaling and absorption correction -
;
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.993

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.029833
_diffrn_orient_matrix_ub_12      0.079211
_diffrn_orient_matrix_ub_13      0.018874
_diffrn_orient_matrix_ub_21      -0.03191
_diffrn_orient_matrix_ub_22      0.035049
_diffrn_orient_matrix_ub_23      -0.077958
_diffrn_orient_matrix_ub_31      -0.107772
_diffrn_orient_matrix_ub_32      -0.008568
_diffrn_orient_matrix_ub_33      0.021367
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.2397
_diffrn_reflns_av_unetI/netI     0.1937
_diffrn_reflns_number            35811
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         28.135
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.987
_reflns_Friedel_coverage         0
_reflns_number_total             6084
_reflns_number_gt                1860
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V6.45A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.014(2)
_refine_ls_number_reflns         6084
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.2782
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2272
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.049

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.2328(3) 0.1358(3) 0.5588(2) 0.0592(9) Uani 1 1 d . . . . .
O2 O 0.5047(3) 0.0717(3) 0.6414(2) 0.0593(9) Uani 1 1 d . . . . .
C1 C 0.8388(5) 0.2044(4) 0.2512(3) 0.0442(11) Uani 1 1 d . . . . .
C2 C 0.9670(5) 0.2391(4) 0.1887(4) 0.0505(12) Uani 1 1 d . . . . .
C3 C 1.0658(5) 0.1654(5) 0.1229(4) 0.0653(14) Uani 1 1 d . . . . .
H3 H 1.146927 0.189696 0.080279 0.078 Uiso 1 1 calc R U . . .
C4 C 1.0440(6) 0.0603(5) 0.1213(4) 0.0725(15) Uani 1 1 d . . . . .
H4 H 1.108794 0.013062 0.076715 0.087 Uiso 1 1 calc R U . . .
C5 C 0.9233(6) 0.0219(4) 0.1870(4) 0.0700(15) Uani 1 1 d . . . . .
H5 H 0.911625 -0.052127 0.187966 0.084 Uiso 1 1 calc R U . . .
C6 C 0.8239(5) 0.0915(4) 0.2489(4) 0.0559(12) Uani 1 1 d . . . . .
H6 H 0.744012 0.064683 0.290813 0.067 Uiso 1 1 calc R U . . .
C7 C 0.7343(5) 0.2795(4) 0.3116(3) 0.0433(11) Uani 1 1 d . . . . .
C8 C 0.7635(4) 0.3856(4) 0.3171(3) 0.0434(11) Uani 1 1 d . . . . .
C9 C 0.8937(5) 0.4193(4) 0.2572(4) 0.0488(12) Uani 1 1 d . . . . .
C10 C 0.9884(5) 0.3464(4) 0.1924(4) 0.0528(12) Uani 1 1 d . . . . .
H10 H 1.069562 0.370789 0.149823 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6689(5) 0.4627(4) 0.3833(4) 0.0548(12) Uani 1 1 d . . . . .
H11 H 0.585162 0.441591 0.425283 0.066 Uiso 1 1 calc R U . . .
C12 C 0.6977(6) 0.5654(4) 0.3867(4) 0.0661(14) Uani 1 1 d . . . . .
H12 H 0.633596 0.614104 0.430261 0.079 Uiso 1 1 calc R U . . .
C13 C 0.8235(6) 0.5992(5) 0.3249(4) 0.0705(15) Uani 1 1 d . . . . .
H13 H 0.842518 0.670328 0.327163 0.085 Uiso 1 1 calc R U . . .
C14 C 0.9172(5) 0.5282(4) 0.2621(4) 0.0662(14) Uani 1 1 d . . . . .
H14 H 0.999717 0.551975 0.220916 0.079 Uiso 1 1 calc R U . . .
C15 C 0.5952(4) 0.2459(3) 0.3718(3) 0.0403(10) Uani 1 1 d . . . . .
C16 C 0.4496(4) 0.2820(3) 0.3286(3) 0.0390(10) Uani 1 1 d . . . . .
C17 C 0.3264(5) 0.2449(3) 0.3912(3) 0.0473(11) Uani 1 1 d . . . . .
H17 H 0.227987 0.268622 0.362029 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3470(5) 0.1750(3) 0.4936(3) 0.0437(11) Uani 1 1 d . . . . .
C19 C 0.4933(5) 0.1401(3) 0.5376(3) 0.0442(11) Uani 1 1 d . . . . .
C20 C 0.6153(5) 0.1746(3) 0.4768(3) 0.0438(11) Uani 1 1 d . . . . .
H20 H 0.71361 0.149923 0.506209 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4094(4) 0.3585(4) 0.2172(3) 0.0431(11) Uani 1 1 d . . . . .
C22 C 0.4270(5) 0.3099(4) 0.1220(4) 0.0473(11) Uani 1 1 d . . . . .
C23 C 0.3776(5) 0.3813(5) 0.0190(4) 0.0551(13) Uani 1 1 d . . . . .
C24 C 0.3122(5) 0.4988(5) 0.0146(4) 0.0629(14) Uani 1 1 d . . . . .
H24 H 0.281334 0.546075 -0.053479 0.076 Uiso 1 1 calc R U . . .
C25 C 0.2909(5) 0.5486(4) 0.1068(4) 0.0553(13) Uani 1 1 d . . . . .
C26 C 0.3388(5) 0.4768(4) 0.2114(4) 0.0457(11) Uani 1 1 d . . . . .
C27 C 0.0813(5) 0.1733(4) 0.5177(4) 0.0763(16) Uani 1 1 d . . . . .
H27A H 0.046523 0.256507 0.507607 0.114 Uiso 1 1 calc R U . . .
H27B H 0.011971 0.138566 0.569601 0.114 Uiso 1 1 calc R U . . .
H27C H 0.082647 0.15028 0.44776 0.114 Uiso 1 1 calc R U . . .
C28 C 0.6491(5) 0.0413(4) 0.6920(3) 0.0675(14) Uani 1 1 d . . . . .
H28A H 0.726254 -0.005335 0.649548 0.101 Uiso 1 1 calc R U . . .
H28B H 0.640107 -0.002095 0.765956 0.101 Uiso 1 1 calc R U . . .
H28C H 0.679382 0.110747 0.694863 0.101 Uiso 1 1 calc R U . . .
C29 C 0.4925(5) 0.1901(4) 0.1252(4) 0.0589(13) Uani 1 1 d . . . . .
H29 H 0.526924 0.141621 0.191969 0.071 Uiso 1 1 calc R U . . .
C30 C 0.5063(5) 0.1444(5) 0.0324(5) 0.0732(16) Uani 1 1 d . . . . .
H30 H 0.549993 0.06514 0.036459 0.088 Uiso 1 1 calc R U . . .
C31 C 0.4555(7) 0.2150(6) -0.0692(5) 0.0854(18) Uani 1 1 d . . . . .
H31 H 0.464764 0.183043 -0.132345 0.102 Uiso 1 1 calc R U . . .
C32 C 0.3928(6) 0.3299(6) -0.0748(4) 0.0744(16) Uani 1 1 d . . . . .
H32 H 0.358746 0.376417 -0.142487 0.089 Uiso 1 1 calc R U . . .
C33 C 0.2211(5) 0.6691(5) 0.1007(5) 0.0706(15) Uani 1 1 d . . . . .
H33 H 0.192322 0.71693 0.032447 0.085 Uiso 1 1 calc R U . . .
C34 C 0.1965(6) 0.7146(5) 0.1931(6) 0.0811(17) Uani 1 1 d . . . . .
H34 H 0.150279 0.793599 0.188028 0.097 Uiso 1 1 calc R U . . .
C35 C 0.2390(5) 0.6452(4) 0.2959(5) 0.0697(15) Uani 1 1 d . . . . .
H35 H 0.220536 0.677877 0.358979 0.084 Uiso 1 1 calc R U . . .
C36 C 0.3065(5) 0.5311(4) 0.3046(4) 0.0552(12) Uani 1 1 d . . . . .
H36 H 0.333097 0.486176 0.374347 0.066 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C18 1.362(4) . ?
O1 C27 1.412(5) . ?
O2 C19 1.366(4) . ?
O2 C28 1.409(5) . ?
C1 C7 1.401(5) . ?
C1 C6 1.420(6) . ?
C1 C2 1.426(5) . ?
C2 C10 1.378(6) . ?
C2 C3 1.413(6) . ?
C3 C4 1.347(6) . ?
C4 C5 1.406(6) . ?
C5 C6 1.355(6) . ?
C7 C8 1.398(5) . ?
C7 C15 1.493(5) . ?
C8 C9 1.424(5) . ?
C8 C11 1.427(5) . ?
C9 C10 1.384(6) . ?
C9 C14 1.409(6) . ?
C11 C12 1.350(5) . ?
C12 C13 1.401(6) . ?
C13 C14 1.351(6) . ?
C15 C16 1.376(5) . ?
C15 C20 1.393(5) . ?
C16 C17 1.403(5) . ?
C16 C21 1.502(5) . ?
C17 C18 1.362(5) . ?
C18 C19 1.386(5) . ?
C19 C20 1.371(5) . ?
C21 C26 1.397(5) . ?
C21 C22 1.403(5) . ?
C22 C29 1.411(6) . ?
C22 C23 1.412(6) . ?
C23 C24 1.383(6) . ?
C23 C32 1.408(6) . ?
C24 C25 1.374(6) . ?
C25 C33 1.419(6) . ?
C25 C26 1.427(6) . ?
C26 C36 1.414(6) . ?
C29 C30 1.358(6) . ?
C30 C31 1.398(7) . ?
C31 C32 1.348(7) . ?
C33 C34 1.346(7) . ?
C34 C35 1.388(7) . ?
C35 C36 1.342(6) . ?

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
C18 O1 C27 117.1(3) . . ?
C19 O2 C28 117.6(3) . . ?
C7 C1 C6 122.6(4) . . ?
C7 C1 C2 120.7(4) . . ?
C6 C1 C2 116.7(4) . . ?
C10 C2 C3 121.7(4) . . ?
C10 C2 C1 118.3(4) . . ?
C3 C2 C1 120.0(5) . . ?
C4 C3 C2 120.8(5) . . ?
C3 C4 C5 120.0(5) . . ?
C6 C5 C4 120.7(5) . . ?
C5 C6 C1 121.6(4) . . ?
C8 C7 C1 119.3(4) . . ?
C8 C7 C15 120.0(4) . . ?
C1 C7 C15 120.7(4) . . ?
C7 C8 C9 120.1(4) . . ?
C7 C8 C11 122.6(4) . . ?
C9 C8 C11 117.3(4) . . ?
C10 C9 C14 122.3(4) . . ?
C10 C9 C8 118.9(4) . . ?
C14 C9 C8 118.6(4) . . ?
C2 C10 C9 122.4(4) . . ?
C12 C11 C8 121.7(4) . . ?
C11 C12 C13 120.4(5) . . ?
C14 C13 C12 119.8(5) . . ?
C13 C14 C9 122.0(5) . . ?
C16 C15 C20 119.0(4) . . ?
C16 C15 C7 123.1(4) . . ?
C20 C15 C7 117.9(4) . . ?
C15 C16 C17 118.9(4) . . ?
C15 C16 C21 125.4(3) . . ?
C17 C16 C21 115.7(4) . . ?
C18 C17 C16 121.7(4) . . ?
C17 C18 O1 124.8(4) . . ?
C17 C18 C19 119.2(4) . . ?
O1 C18 C19 115.9(4) . . ?
O2 C19 C20 124.4(4) . . ?
O2 C19 C18 116.0(4) . . ?
C20 C19 C18 119.6(4) . . ?
C19 C20 C15 121.4(4) . . ?
C26 C21 C22 120.4(4) . . ?
C26 C21 C16 118.9(4) . . ?
C22 C21 C16 120.4(4) . . ?
C21 C22 C29 122.1(4) . . ?
C21 C22 C23 119.9(4) . . ?
C29 C22 C23 118.0(5) . . ?
C24 C23 C32 122.5(5) . . ?
C24 C23 C22 118.7(5) . . ?
C32 C23 C22 118.8(5) . . ?
C25 C24 C23 122.7(5) . . ?
C24 C25 C33 121.7(5) . . ?
C24 C25 C26 119.0(5) . . ?
C33 C25 C26 119.3(5) . . ?
C21 C26 C36 124.0(4) . . ?
C21 C26 C25 119.3(4) . . ?
C36 C26 C25 116.7(4) . . ?
C30 C29 C22 121.1(5) . . ?
C29 C30 C31 120.7(5) . . ?
C32 C31 C30 119.4(5) . . ?
C31 C32 C23 121.9(5) . . ?
C34 C33 C25 120.4(5) . . ?
C33 C34 C35 120.9(5) . . ?
C36 C35 C34 120.3(5) . . ?
C35 C36 C26 122.4(5) . . ?


# END of CIF
