data_PFC-2
_audit_creation_date               2019-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

Spek A.L.(2015) Acta Cryst. C71, 9-18. 
;
_chemical_name_common              ?
_chemical_name_systematic          PFC-2
_chemical_formula_moiety           'C44 H26 O8'
_chemical_formula_sum              'C44 H26 O8'
_chemical_formula_weight           682.65
_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'
 '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        'trigonal'
_space_group_IT_number             166
_space_group_name_H-M_alt          'R -3 m'
_space_group_name_Hall             '-R 3 2"'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'y, x, -z'
 'x-y, -y, -z'
 '-x, -x+y, -z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'y+2/3, x+1/3, -z+1/3'
 'x-y+2/3, -y+1/3, -z+1/3'
 '-x+2/3, -x+y+1/3, -z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 'y+1/3, x+2/3, -z+2/3'
 'x-y+1/3, -y+2/3, -z+2/3'
 '-x+1/3, -x+y+2/3, -z+2/3'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-y, z'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-y+2/3, -x+1/3, z+1/3'
 '-x+y+2/3, y+1/3, z+1/3'
 'x+2/3, x-y+1/3, z+1/3'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'
 '-y+1/3, -x+2/3, z+2/3'
 '-x+y+1/3, y+2/3, z+2/3'
 'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                     62.4507(19)
_cell_length_b                     62.4507(19)
_cell_length_c                     11.5725(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       39087(4)
_cell_formula_units_Z              18
_cell_measurement_reflns_used      8164
_cell_measurement_temperature      293
_cell_measurement_theta_max        68.243
_cell_measurement_theta_min        3.745
_shelx_estimated_absorpt_T_max     0.971
_shelx_estimated_absorpt_T_min     0.943
_exptl_absorpt_coefficient_mu      0.295
_exptl_absorpt_correction_T_max    0.967
_exptl_absorpt_correction_T_min    0.961
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      0.522
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               6372
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0725
_diffrn_reflns_av_unetI/netI       0.0700
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         67
_diffrn_reflns_limit_h_min         -67
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -75
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_limit_l_min         -10
_diffrn_reflns_number              27415
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.995
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.243
_diffrn_reflns_theta_min           3.745
_diffrn_ambient_temperature        293
_diffrn_detector                   'Image Plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              'Rigaku IP'
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'sealed X-ray tube'
_diffrn_source_target              Mo
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3670
_reflns_number_total               8164
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.286
_refine_diff_density_min           -0.206
_refine_diff_density_rms           0.047
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.983
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       245
_refine_ls_number_reflns           8164
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1368
_refine_ls_R_factor_gt             0.0800
_refine_ls_restrained_S_all        0.983
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1362P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2428
_refine_ls_wR_factor_ref           0.2664
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Everything fixed:
 H3A, H1
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C17(H17), C19(H19), C23(H23), C7(H7), C22(H22), C10(H10),
 C8(H8), C20(H20)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_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
 O2 O 0.91819(6) 0.55604(6) 0.5604(2) 0.0972(9) Uani 1 1 d . . . . .
 O3 O 0.89797(5) 0.57709(6) 0.4647(2) 0.1044(9) Uani 1 1 d . . . . .
 C13 C 0.82833(4) 0.65667(7) 0.2074(3) 0.0524(10) Uani 1 2 d S T P . .
 C14 C 0.84330(5) 0.64700(5) 0.2482(2) 0.0543(7) Uani 1 1 d . . . . .
 C2 C 0.98937(5) 0.51753(5) 0.9051(2) 0.0547(7) Uani 1 1 d . . . . .
 C1 C 1.000000 0.51134(6) 1.000000 0.0559(10) Uani 1 2 d S T P . .
 C16 C 0.83336(5) 0.62792(5) 0.3325(2) 0.0566(7) Uani 1 1 d . . . . .
 C3 C 0.98065(5) 0.50125(5) 0.8085(2) 0.0574(8) Uani 1 1 d . . . . .
 H3 H 0.974817 0.505602 0.743918 0.069 Uiso 1 1 calc R . . . .
 C18 C 0.84791(5) 0.61717(6) 0.3823(2) 0.0591(8) Uani 1 1 d . . . . .
 C15 C 0.86801(5) 0.65732(6) 0.2055(2) 0.0586(8) Uani 1 1 d . . . . .
 C6 C 0.97769(6) 0.54728(5) 0.8145(2) 0.0563(8) Uani 1 1 d . . . . .
 O1 O 0.95414(6) 0.58968(6) 0.5140(3) 0.1269(12) Uani 1 1 d . . . . .
 C4 C 0.98910(6) 0.54012(5) 0.9085(2) 0.0578(8) Uani 1 1 d . . . . .
 C5 C 1.000000 0.55639(6) 1.000000 0.0608(11) Uani 1 2 d S T P . .
 C11 C 0.95303(6) 0.53185(6) 0.7849(2) 0.0674(9) Uani 1 1 d . . . . .
 H11 H 0.944164 0.516408 0.819704 0.081 Uiso 1 1 calc R . . . .
 O4 O 0.88242(7) 0.57678(7) 0.6366(2) 0.1454(14) Uani 1 1 d . . . . .
 C17 C 0.80966(4) 0.61932(8) 0.3711(4) 0.0622(11) Uani 1 2 d S T P . .
 H17 H 0.803452 0.606906 0.426671 0.075 Uiso 1 2 calc RS T P . .
 C19 C 0.84939(5) 0.61539(6) 0.5017(2) 0.0636(8) Uani 1 1 d . . . . .
 H19 H 0.842001 0.621824 0.549345 0.076 Uiso 1 1 calc R . . . .
 C23 C 0.85894(5) 0.60689(6) 0.3137(3) 0.0669(8) Uani 1 1 d . . . . .
 H23 H 0.857965 0.607580 0.233752 0.080 Uiso 1 1 calc R . . . .
 C21 C 0.87210(6) 0.59417(7) 0.4814(3) 0.0760(9) Uani 1 1 d . . . . .
 C7 C 0.99062(6) 0.56978(6) 0.7614(3) 0.0685(9) Uani 1 1 d . . . . .
 H7 H 1.007064 0.580303 0.781325 0.082 Uiso 1 1 calc R . . . .
 C9 C 0.95465(7) 0.56179(7) 0.6518(3) 0.0737(10) Uani 1 1 d . . . . .
 C22 C 0.87118(6) 0.59578(6) 0.3611(3) 0.0699(9) Uani 1 1 d . . . . .
 H22 H 0.878733 0.589451 0.313800 0.084 Uiso 1 1 calc R . . . .
 C10 C 0.94142(7) 0.53906(6) 0.7044(3) 0.0720(9) Uani 1 1 d . . . . .
 H10 H 0.924861 0.528643 0.686104 0.086 Uiso 1 1 calc R . . . .
 C8 C 0.97959(7) 0.57721(6) 0.6782(3) 0.0769(10) Uani 1 1 d . . . . .
 H8 H 0.988752 0.592291 0.640534 0.092 Uiso 1 1 calc R . . . .
 C20 C 0.86148(6) 0.60438(6) 0.5508(3) 0.0712(9) Uani 1 1 d . . . . .
 H20 H 0.862532 0.603786 0.630788 0.085 Uiso 1 1 calc R . . . .
 C12 C 0.94131(10) 0.56975(9) 0.5688(3) 0.0915(12) Uani 1 1 d . . . . .
 C24 C 0.88500(8) 0.58184(8) 0.5339(3) 0.0933(12) Uani 1 1 d . . . . .
 H3A H 0.904650 0.568680 0.493270 0.180 Uiso 1 1 d . . . . .
 H15 H 0.8779(5) 0.6511(5) 0.242(2) 0.066(8) Uiso 1 1 d . . . . .
 H5 H 1.000000 0.5738(7) 1.000000 0.071(12) Uiso 1 2 d S T P . .
 H1 H 0.949830 0.594670 0.449210 0.651 Uiso 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
 O2 C12 1.261(5) . ?
 O3 C24 1.274(4) . ?
 O3 H3A 0.8821 . ?
 C13 C13 1.434(7) 25_665 ?
 C13 C14 1.423(3) 23_655 ?
 C13 C14 1.423(3) . ?
 C14 C16 1.421(4) . ?
 C14 C15 1.430(4) . ?
 C2 C1 1.433(3) . ?
 C2 C3 1.423(3) . ?
 C2 C4 1.420(4) . ?
 C1 C1 1.416(7) 19_767 ?
 C16 C18 1.489(4) . ?
 C16 C17 1.372(3) . ?
 C3 C3 1.364(5) 24 ?
 C3 H3 0.9300 . ?
 C18 C19 1.392(4) . ?
 C18 C23 1.399(4) . ?
 C15 C15 1.354(6) 11_565 ?
 C15 H15 0.98(3) . ?
 C6 C4 1.486(4) . ?
 C6 C11 1.391(4) . ?
 C6 C7 1.367(4) . ?
 O1 C12 1.263(5) . ?
 O1 H1 0.9027 . ?
 C4 C5 1.388(3) . ?
 C5 H5 1.09(4) . ?
 C11 H11 0.9300 . ?
 C11 C10 1.387(4) . ?
 O4 C24 1.220(4) . ?
 C17 H17 0.9300 . ?
 C19 H19 0.9300 . ?
 C19 C20 1.373(4) . ?
 C23 H23 0.9300 . ?
 C23 C22 1.377(4) . ?
 C21 C22 1.399(4) . ?
 C21 C20 1.384(4) . ?
 C21 C24 1.494(4) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.392(4) . ?
 C9 C10 1.376(5) . ?
 C9 C8 1.396(5) . ?
 C9 C12 1.509(5) . ?
 C22 H22 0.9300 . ?
 C10 H10 0.9300 . ?
 C8 H8 0.9300 . ?
 C20 H20 0.9300 . ?

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
 C24 O3 H3A 116.6 . . ?
 C14 C13 C13 119.68(16) . 25_665 ?
 C14 C13 C13 119.66(17) 23_655 25_665 ?
 C14 C13 C14 120.6(3) . 23_655 ?
 C13 C14 C15 118.9(3) . . ?
 C16 C14 C13 118.7(2) . . ?
 C16 C14 C15 122.4(2) . . ?
 C3 C2 C1 118.2(2) . . ?
 C4 C2 C1 119.0(2) . . ?
 C4 C2 C3 122.8(2) . . ?
 C2 C1 C2 119.8(3) . 6_767 ?
 C1 C1 C2 120.10(16) 19_767 6_767 ?
 C1 C1 C2 120.10(16) 19_767 . ?
 C14 C16 C18 122.3(2) . . ?
 C17 C16 C14 119.0(3) . . ?
 C17 C16 C18 118.7(3) . . ?
 C2 C3 H3 119.2 . . ?
 C3 C3 C2 121.54(15) 24 . ?
 C3 C3 H3 119.2 24 . ?
 C19 C18 C16 120.0(2) . . ?
 C19 C18 C23 117.3(2) . . ?
 C23 C18 C16 122.6(3) . . ?
 C14 C15 H15 115.3(16) . . ?
 C15 C15 C14 121.39(16) 11_565 . ?
 C15 C15 H15 123.0(16) 11_565 . ?
 C11 C6 C4 120.2(3) . . ?
 C7 C6 C4 120.8(3) . . ?
 C7 C6 C11 118.8(3) . . ?
 C12 O1 H1 127.3 . . ?
 C2 C4 C6 121.6(2) . . ?
 C5 C4 C2 120.2(3) . . ?
 C5 C4 C6 118.1(3) . . ?
 C4 C5 C4 121.7(4) . 6_767 ?
 C4 C5 H5 119.15(18) . . ?
 C4 C5 H5 119.15(18) 6_767 . ?
 C6 C11 H11 119.4 . . ?
 C10 C11 C6 121.2(3) . . ?
 C10 C11 H11 119.4 . . ?
 C16 C17 C16 124.0(4) 23_655 . ?
 C16 C17 H17 118.0 23_655 . ?
 C16 C17 H17 118.0 . . ?
 C18 C19 H19 119.1 . . ?
 C20 C19 C18 121.7(3) . . ?
 C20 C19 H19 119.1 . . ?
 C18 C23 H23 119.0 . . ?
 C22 C23 C18 122.0(3) . . ?
 C22 C23 H23 119.0 . . ?
 C22 C21 C24 119.6(3) . . ?
 C20 C21 C22 119.9(3) . . ?
 C20 C21 C24 120.5(3) . . ?
 C6 C7 H7 119.4 . . ?
 C6 C7 C8 121.2(3) . . ?
 C8 C7 H7 119.4 . . ?
 C10 C9 C8 120.2(3) . . ?
 C10 C9 C12 118.4(4) . . ?
 C8 C9 C12 121.4(4) . . ?
 C23 C22 C21 119.0(3) . . ?
 C23 C22 H22 120.5 . . ?
 C21 C22 H22 120.5 . . ?
 C11 C10 H10 120.3 . . ?
 C9 C10 C11 119.4(3) . . ?
 C9 C10 H10 120.3 . . ?
 C7 C8 C9 119.2(3) . . ?
 C7 C8 H8 120.4 . . ?
 C9 C8 H8 120.4 . . ?
 C19 C20 C21 120.0(3) . . ?
 C19 C20 H20 120.0 . . ?
 C21 C20 H20 120.0 . . ?
 O2 C12 O1 125.2(4) . . ?
 O2 C12 C9 117.3(4) . . ?
 O1 C12 C9 117.5(4) . . ?
 O3 C24 C21 115.7(3) . . ?
 O4 C24 O3 124.7(3) . . ?
 O4 C24 C21 119.6(3) . . ?

_platon_squeeze_details            ?
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
 1 -0.008 -0.006 -0.108 26611 3976 ' '

_platon_squeeze_void_probe_radius  1.20

_database_code_depnum_ccdc_archive  1883913
_olex2_submission_original_sample_id  PFC-2
_olex2_submission_special_instructions  'No special instructions were received'
