#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:02:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180285 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/71/7117107.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117107
loop_
_publ_author_name
'Baddigam Kiran Reddy'
'Santosh C. Gadekar'
'Venkataramanarao G. Anand'
_publ_section_title
;
 Non-covalent composites of antiaromatic isophlorin-fullerene
;
_journal_name_full               Chem.Commun.
_journal_page_first              8276
_journal_paper_doi               10.1039/C5cc00771B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C60, C32 H10 F10 O4, 2(C7 H8)'
_chemical_formula_sum            'C106 H26 F10 O4'
_chemical_formula_weight         1553.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-03-13 deposited with the CCDC.
2015-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.272(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.439(4)
_cell_length_b                   9.7293(13)
_cell_length_c                   23.787(3)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.22
_cell_volume                     6299.2(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            109735
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.080
_diffrn_reflns_theta_min         0.748
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Multi-scan absorbtion correction'
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1123
_refine_ls_number_reflns         15286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0613
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1995
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10142
_reflns_number_total             15286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc00771b2.cif
_cod_data_source_block           5.C60
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        6299.1(14)
_cod_database_code               7117107
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C95 C 0.05464(13) 0.7199(4) 0.06968(15) 0.0468(9) Uani 1 1 d . . . . .
H95A H 0.0840 0.6921 0.0530 0.070 Uiso 1 1 calc R U . . .
H95B H 0.0645 0.7627 0.1067 0.070 Uiso 1 1 calc R U . . .
H95C H 0.0357 0.7859 0.0446 0.070 Uiso 1 1 calc R U . . .
O5 O 0.29807(6) 0.41479(17) 0.23669(7) 0.0130(4) Uani 1 1 d . . . . .
O3 O 0.20367(6) 0.09095(16) 0.25760(7) 0.0129(4) Uani 1 1 d . . . . .
O4 O 0.18882(6) 0.37198(16) 0.22297(7) 0.0128(3) Uani 1 1 d . . . . .
O2 O 0.31346(6) 0.13424(17) 0.27136(7) 0.0131(4) Uani 1 1 d . . . . .
C1 C 0.36202(9) 0.1722(2) 0.27898(10) 0.0137(5) Uani 1 1 d . . . . .
C10 C 0.12519(9) 0.2002(3) 0.23141(10) 0.0144(5) Uani 1 1 d . . . . .
C5 C 0.26772(9) -0.0765(3) 0.28676(10) 0.0147(5) Uani 1 1 d . . . . .
C16 C 0.28263(9) 0.5443(2) 0.21791(10) 0.0142(5) Uani 1 1 d . . . . .
C7 C 0.17756(9) -0.1247(3) 0.27683(11) 0.0172(5) Uani 1 1 d . . . . .
C6 C 0.21940(9) -0.0399(2) 0.27439(10) 0.0136(5) Uani 1 1 d . . . . .
C4 C 0.31190(9) -0.0020(2) 0.28749(10) 0.0142(5) Uani 1 1 d . . . . .
C19 C 0.34889(9) 0.4180(2) 0.24501(10) 0.0139(5) Uani 1 1 d . . . . .
C9 C 0.15288(9) 0.0886(2) 0.24960(10) 0.0136(5) Uani 1 1 d . . . . .
C18 C 0.36501(10) 0.5511(3) 0.23049(11) 0.0182(5) Uani 1 1 d . . . . .
C12 C 0.11112(10) 0.4445(3) 0.19615(12) 0.0193(5) Uani 1 1 d . . . . .
C8 C 0.13693(9) -0.0458(3) 0.26224(11) 0.0175(5) Uani 1 1 d . . . . .
C3 C 0.35914(10) -0.0476(3) 0.30479(11) 0.0189(5) Uani 1 1 d . . . . .
C2 C 0.39092(10) 0.0633(3) 0.29983(11) 0.0180(5) Uani 1 1 d . . . . .
C14 C 0.19000(9) 0.5072(2) 0.20567(10) 0.0144(5) Uani 1 1 d . . . . .
C20 C 0.37677(9) 0.3076(3) 0.26533(10) 0.0149(5) Uani 1 1 d . . . . .
C11 C 0.13993(9) 0.3348(2) 0.21687(10) 0.0138(5) Uani 1 1 d . . . . .
C15 C 0.23423(9) 0.5803(3) 0.20525(10) 0.0148(5) Uani 1 1 d . . . . .
C13 C 0.14293(10) 0.5536(3) 0.18937(11) 0.0185(5) Uani 1 1 d . . . . .
C17 C 0.32445(9) 0.6287(3) 0.21413(11) 0.0175(5) Uani 1 1 d . . . . .
C30 C -0.03200(9) 0.1555(3) 0.21022(11) 0.0183(5) Uani 1 1 d . . . . .
C29 C -0.00485(9) 0.0948(3) 0.17223(11) 0.0180(5) Uani 1 1 d . . . . .
C32 C 0.04189(9) 0.2396(3) 0.26245(11) 0.0168(5) Uani 1 1 d . . . . .
C26 C 0.50331(10) 0.4288(3) 0.33033(11) 0.0200(6) Uani 1 1 d . . . . .
C31 C -0.00871(9) 0.2275(3) 0.25587(11) 0.0174(5) Uani 1 1 d . . . . .
C27 C 0.07049(9) 0.1800(2) 0.22479(11) 0.0158(5) Uani 1 1 d . . . . .
C21 C 0.53333(9) 0.3691(3) 0.29477(12) 0.0207(6) Uani 1 1 d . . . . .
C28 C 0.04555(9) 0.1086(3) 0.17967(11) 0.0159(5) Uani 1 1 d . . . . .
C22 C 0.51268(9) 0.2929(3) 0.24886(11) 0.0200(6) Uani 1 1 d . . . . .
C25 C 0.45324(9) 0.4100(3) 0.32001(11) 0.0180(5) Uani 1 1 d . . . . .
C23 C 0.46247(9) 0.2741(3) 0.23986(11) 0.0173(5) Uani 1 1 d . . . . .
C24 C 0.43117(9) 0.3315(3) 0.27505(11) 0.0161(5) Uani 1 1 d . . . . .
F6 F 0.07061(5) 0.05001(16) 0.14107(6) 0.0230(4) Uani 1 1 d . . . . .
F10 F 0.06352(5) 0.31308(16) 0.30646(6) 0.0222(3) Uani 1 1 d . . . . .
F4 F 0.54164(5) 0.23518(17) 0.21386(7) 0.0260(4) Uani 1 1 d . . . . .
F8 F -0.08121(5) 0.14789(17) 0.20277(7) 0.0256(4) Uani 1 1 d . . . . .
F9 F -0.03513(5) 0.28703(17) 0.29300(7) 0.0245(4) Uani 1 1 d . . . . .
F5 F 0.44367(5) 0.19763(16) 0.19536(6) 0.0224(3) Uani 1 1 d . . . . .
F7 F -0.02728(6) 0.02799(16) 0.12699(7) 0.0249(4) Uani 1 1 d . . . . .
F2 F 0.52288(6) 0.49956(17) 0.37586(7) 0.0274(4) Uani 1 1 d . . . . .
F1 F 0.42559(5) 0.46865(16) 0.35603(7) 0.0240(4) Uani 1 1 d . . . . .
F3 F 0.58206(5) 0.38187(18) 0.30525(7) 0.0287(4) Uani 1 1 d . . . . .
C36 C 0.28972(10) -0.2350(2) 0.95381(12) 0.0210(6) Uani 1 1 d . . . . .
C47 C 0.24606(10) 0.2378(3) 0.86072(10) 0.0196(6) Uani 1 1 d . . . . .
C44 C 0.17905(10) -0.1323(3) 1.07244(11) 0.0208(6) Uani 1 1 d . . . . .
C37 C 0.32169(10) -0.2132(3) 1.00294(12) 0.0226(6) Uani 1 1 d . . . . .
C35 C 0.16993(10) 0.2900(3) 0.90093(11) 0.0220(6) Uani 1 1 d . . . . .
C43 C 0.17815(10) 0.3931(3) 0.99095(12) 0.0215(6) Uani 1 1 d . . . . .
C42 C 0.25352(10) -0.0578(3) 1.13332(11) 0.0210(6) Uani 1 1 d . . . . .
C45 C 0.13601(9) 0.2229(3) 0.93406(11) 0.0214(6) Uani 1 1 d . . . . .
C39 C 0.36387(9) -0.0431(3) 1.05999(12) 0.0214(6) Uani 1 1 d . . . . .
C41 C 0.30510(10) -0.0332(3) 1.13003(11) 0.0223(6) Uani 1 1 d . . . . .
C34 C 0.19605(10) 0.3949(3) 0.93632(11) 0.0212(6) Uani 1 1 d . . . . .
C33 C 0.24563(10) 0.4177(3) 0.93290(11) 0.0207(6) Uani 1 1 d . . . . .
C40 C 0.32993(10) -0.1099(3) 1.09293(12) 0.0226(6) Uani 1 1 d . . . . .
C38 C 0.35899(10) -0.1067(3) 1.00427(12) 0.0228(6) Uani 1 1 d . . . . .
C46 C 0.19468(10) 0.2136(3) 0.86424(11) 0.0211(6) Uani 1 1 d . . . . .
C50 C 0.22850(10) -0.1589(3) 1.09956(11) 0.0209(6) Uani 1 1 d . . . . .
C52 C 0.23781(10) -0.2592(2) 0.95755(12) 0.0207(6) Uani 1 1 d . . . . .
C53 C 0.17421(10) -0.1954(3) 1.01666(12) 0.0211(6) Uani 1 1 d . . . . .
C49 C 0.25412(10) -0.2377(3) 1.06105(12) 0.0212(6) Uani 1 1 d . . . . .
C51 C 0.22045(10) -0.2608(2) 1.00967(12) 0.0202(6) Uani 1 1 d . . . . .
C48 C 0.30365(10) -0.2148(3) 1.05795(12) 0.0220(6) Uani 1 1 d . . . . .
C66 C 0.13707(9) 0.2075(3) 1.03739(11) 0.0199(6) Uani 1 1 d . . . . .
C56 C 0.37132(9) 0.1194(3) 0.96193(12) 0.0206(6) Uani 1 1 d . . . . .
C65 C 0.12856(9) 0.0609(3) 1.03213(12) 0.0206(6) Uani 1 1 d . . . . .
C69 C 0.25572(10) 0.3056(3) 1.11720(11) 0.0202(6) Uani 1 1 d . . . . .
C60 C 0.23236(10) 0.0014(3) 0.85175(10) 0.0199(6) Uani 1 1 d . . . . .
C68 C 0.23022(10) 0.0735(3) 1.14083(10) 0.0198(6) Uani 1 1 d . . . . .
C58 C 0.32920(10) -0.0507(3) 0.90528(11) 0.0201(6) Uani 1 1 d . . . . .
C59 C 0.29342(10) -0.1524(3) 0.90394(11) 0.0199(6) Uani 1 1 d . . . . .
C61 C 0.18581(10) 0.0663(3) 0.85852(11) 0.0216(6) Uani 1 1 d . . . . .
C57 C 0.36250(9) -0.0275(3) 0.95658(12) 0.0208(6) Uani 1 1 d . . . . .
C70 C 0.31366(10) 0.1140(3) 1.13553(11) 0.0222(6) Uani 1 1 d . . . . .
C62 C 0.16511(10) -0.1300(3) 0.91598(11) 0.0201(6) Uani 1 1 d . . . . .
C63 C 0.12752(9) 0.0828(3) 0.92866(11) 0.0218(6) Uani 1 1 d . . . . .
C55 C 0.37587(9) 0.1805(3) 1.01563(12) 0.0220(6) Uani 1 1 d . . . . .
C71 C 0.34667(10) 0.1773(3) 1.10388(11) 0.0218(6) Uani 1 1 d . . . . .
C64 C 0.12387(9) -0.0003(3) 0.97857(12) 0.0197(6) Uani 1 1 d . . . . .
C54 C 0.37228(9) 0.0974(3) 1.06535(12) 0.0223(6) Uani 1 1 d . . . . .
C67 C 0.18283(10) 0.0980(3) 1.11480(11) 0.0197(6) Uani 1 1 d . . . . .
C74 C 0.14712(10) -0.1312(3) 0.97084(11) 0.0204(6) Uani 1 1 d . . . . .
C73 C 0.20962(10) -0.1926(3) 0.90937(11) 0.0199(6) Uani 1 1 d . . . . .
C75 C 0.15686(10) -0.0065(3) 1.07953(11) 0.0201(6) Uani 1 1 d . . . . .
C72 C 0.24379(10) -0.1258(3) 0.87659(11) 0.0201(6) Uani 1 1 d . . . . .
C76 C 0.26740(10) 0.1788(3) 1.14214(10) 0.0209(6) Uani 1 1 d . . . . .
C80 C 0.26206(10) 0.4395(2) 1.03662(12) 0.0203(6) Uani 1 1 d . . . . .
C83 C 0.32046(10) 0.3125(3) 0.92159(12) 0.0205(6) Uani 1 1 d . . . . .
C82 C 0.32549(10) 0.3755(3) 0.97726(12) 0.0208(6) Uani 1 1 d . . . . .
C77 C 0.35260(10) 0.3114(3) 1.02321(12) 0.0213(6) Uani 1 1 d . . . . .
C86 C 0.26952(10) 0.1070(3) 0.85323(10) 0.0197(6) Uani 1 1 d . . . . .
C88 C 0.21031(10) 0.4150(2) 1.04022(11) 0.0202(6) Uani 1 1 d . . . . .
C81 C 0.27921(10) 0.4404(2) 0.98424(12) 0.0207(6) Uani 1 1 d . . . . .
C87 C 0.27127(10) 0.3383(3) 0.89425(11) 0.0197(6) Uani 1 1 d . . . . .
C89 C 0.20643(10) 0.3319(3) 1.09001(11) 0.0205(6) Uani 1 1 d . . . . .
C78 C 0.29022(10) 0.3720(3) 1.08453(11) 0.0214(6) Uani 1 1 d . . . . .
C84 C 0.34307(9) 0.1865(3) 0.91419(11) 0.0195(5) Uani 1 1 d . . . . .
C79 C 0.33471(10) 0.3095(3) 1.07777(12) 0.0215(6) Uani 1 1 d . . . . .
C85 C 0.31709(10) 0.0815(3) 0.87912(11) 0.0191(5) Uani 1 1 d . . . . .
C90 C 0.14067(9) 0.2869(3) 0.98969(12) 0.0214(6) Uani 1 1 d . . . . .
C91 C 0.17042(10) 0.2309(3) 1.08879(11) 0.0192(5) Uani 1 1 d . . . . .
C92 C 0.15305(10) 0.0026(3) 0.89020(11) 0.0211(6) Uani 1 1 d . . . . .
C93 C -0.02175(11) 0.6100(3) 0.09671(13) 0.0284(7) Uani 1 1 d . . . . .
H93 H -0.0326 0.6990 0.1060 0.034 Uiso 1 1 calc R U . . .
C94 C 0.02344(11) 0.5952(3) 0.07713(12) 0.0285(7) Uani 1 1 d . . . . .
C98 C 0.47319(13) 0.9384(4) 0.42182(13) 0.0374(8) Uani 1 1 d . . . . .
C97 C 0.49821(17) 1.1705(4) 0.42783(16) 0.0538(11) Uani 1 1 d . . . . .
H97 H 0.4916 1.2629 0.4373 0.065 Uiso 1 1 calc R U . . .
C99 C 0.46542(14) 1.0725(4) 0.43512(14) 0.0428(9) Uani 1 1 d . . . . .
H99 H 0.4360 1.0968 0.4499 0.051 Uiso 1 1 calc R U . . .
C96 C 0.54198(16) 1.1394(4) 0.40656(17) 0.0586(13) Uani 1 1 d . . . . .
H96 H 0.5655 1.2089 0.4019 0.070 Uiso 1 1 calc R U . . .
C101 C 0.00954(15) 0.3533(4) 0.06966(14) 0.0440(9) Uani 1 1 d . . . . .
H101 H 0.0206 0.2646 0.0604 0.053 Uiso 1 1 calc R U . . .
C100 C 0.03871(12) 0.4657(4) 0.06423(13) 0.0348(8) Uani 1 1 d . . . . .
H100 H 0.0699 0.4540 0.0514 0.042 Uiso 1 1 calc R U . . .
C102 C -0.03583(14) 0.3676(4) 0.08845(15) 0.0457(10) Uani 1 1 d . . . . .
H102 H -0.0562 0.2897 0.0914 0.055 Uiso 1 1 calc R U . . .
C103 C -0.05126(12) 0.4978(4) 0.10295(15) 0.0382(8) Uani 1 1 d . . . . .
H103 H -0.0819 0.5091 0.1170 0.046 Uiso 1 1 calc R U . . .
C104 C 0.55019(13) 1.0022(5) 0.39228(16) 0.0509(11) Uani 1 1 d . . . . .
H104 H 0.5792 0.9771 0.3769 0.061 Uiso 1 1 calc R U . . .
C105 C 0.51569(14) 0.9046(4) 0.40077(13) 0.0388(8) Uani 1 1 d . . . . .
H105 H 0.5215 0.8113 0.3918 0.047 Uiso 1 1 calc R U . . .
H5 H 0.4250(11) 0.063(3) 0.3103(12) 0.020(7) Uiso 1 1 d . . . . .
H10 H 0.0759(11) 0.444(3) 0.1857(12) 0.021(8) Uiso 1 1 d . . . . .
H4 H 0.3662(12) -0.134(3) 0.3179(14) 0.034(9) Uiso 1 1 d . . . . .
H6 H 0.3996(11) 0.580(3) 0.2309(13) 0.023(8) Uiso 1 1 d . . . . .
H1 H 0.1017(11) -0.075(3) 0.2600(13) 0.026(8) Uiso 1 1 d . . . . .
H9 H 0.1345(11) 0.639(3) 0.1765(13) 0.027(8) Uiso 1 1 d . . . . .
H3 H 0.2739(10) -0.171(3) 0.2997(11) 0.014(7) Uiso 1 1 d . . . . .
H7 H 0.3209(11) 0.727(3) 0.1992(13) 0.028(8) Uiso 1 1 d . . . . .
H8 H 0.2302(10) 0.677(3) 0.1942(12) 0.018(7) Uiso 1 1 d . . . . .
H2 H 0.1792(10) -0.224(3) 0.2892(12) 0.021(8) Uiso 1 1 d . . . . .
C106 C 0.43674(17) 0.8274(6) 0.43129(18) 0.0831(18) Uani 1 1 d . . . . .
H10A H 0.4346 0.7614 0.3999 0.125 Uiso 1 1 calc R U . . .
H10B H 0.4044 0.8688 0.4331 0.125 Uiso 1 1 calc R U . . .
H10C H 0.4476 0.7799 0.4670 0.125 Uiso 1 1 calc R U . . .
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 0.0000 0.0000 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C19 O5 C16 106.69(18) . .
C9 O3 C6 107.20(18) . .
C11 O4 C14 106.13(18) . .
C1 O2 C4 106.56(18) . .
O2 C1 C2 110.2(2) . .
O2 C1 C20 121.1(2) . .
C2 C1 C20 128.7(2) . .
C9 C10 C11 130.1(2) . .
C9 C10 C27 116.0(2) . .
C11 C10 C27 113.9(2) . .
C6 C5 C4 132.6(2) . .
C15 C16 O5 123.5(2) . .
C15 C16 C17 127.3(2) . .
O5 C16 C17 109.2(2) . .
C8 C7 C6 107.6(2) . .
C5 C6 O3 123.9(2) . .
C5 C6 C7 127.3(2) . .
O3 C6 C7 108.7(2) . .
O2 C4 C3 109.2(2) . .
O2 C4 C5 123.1(2) . .
C3 C4 C5 127.6(2) . .
C20 C19 O5 122.7(2) . .
C20 C19 C18 128.4(2) . .
O5 C19 C18 108.9(2) . .
C10 C9 O3 122.8(2) . .
C10 C9 C8 128.7(2) . .
O3 C9 C8 108.5(2) . .
C17 C18 C19 107.8(2) . .
C11 C12 C13 106.9(2) . .
C7 C8 C9 107.9(2) . .
C4 C3 C2 107.3(2) . .
C1 C2 C3 106.7(2) . .
C13 C14 O4 109.9(2) . .
C13 C14 C15 127.7(2) . .
O4 C14 C15 122.4(2) . .
C19 C20 C1 129.9(2) . .
C19 C20 C24 115.6(2) . .
C1 C20 C24 114.4(2) . .
O4 C11 C12 109.9(2) . .
O4 C11 C10 121.1(2) . .
C12 C11 C10 129.0(2) . .
C16 C15 C14 133.0(2) . .
C14 C13 C12 107.2(2) . .
C18 C17 C16 107.4(2) . .
F8 C30 C29 120.7(2) . .
F8 C30 C31 119.3(2) . .
C29 C30 C31 120.0(2) . .
F7 C29 C30 120.3(2) . .
F7 C29 C28 120.2(2) . .
C30 C29 C28 119.5(2) . .
F10 C32 C31 118.2(2) . .
F10 C32 C27 119.7(2) . .
C31 C32 C27 122.2(2) . .
F2 C26 C25 120.1(2) . .
F2 C26 C21 120.2(2) . .
C25 C26 C21 119.6(2) . .
F9 C31 C30 120.1(2) . .
F9 C31 C32 120.5(2) . .
C30 C31 C32 119.4(2) . .
C28 C27 C32 116.4(2) . .
C28 C27 C10 122.4(2) . .
C32 C27 C10 121.1(2) . .
F3 C21 C22 119.9(2) . .
F3 C21 C26 120.5(2) . .
C22 C21 C26 119.6(2) . .
F6 C28 C29 117.6(2) . .
F6 C28 C27 119.9(2) . .
C29 C28 C27 122.5(2) . .
F4 C22 C23 120.3(2) . .
F4 C22 C21 119.9(2) . .
C23 C22 C21 119.7(2) . .
F1 C25 C26 117.5(2) . .
F1 C25 C24 119.9(2) . .
C26 C25 C24 122.5(2) . .
F5 C23 C22 118.2(2) . .
F5 C23 C24 119.5(2) . .
C22 C23 C24 122.3(2) . .
C25 C24 C23 116.3(2) . .
C25 C24 C20 122.2(2) . .
C23 C24 C20 121.6(2) . .
C37 C36 C59 120.3(2) . .
C37 C36 C52 119.5(3) . .
C59 C36 C52 108.1(2) . .
C87 C47 C46 120.1(2) . .
C87 C47 C86 119.5(2) . .
C46 C47 C86 108.5(2) . .
C75 C44 C50 120.2(2) . .
C75 C44 C53 119.6(2) . .
C50 C44 C53 107.6(2) . .
C36 C37 C38 119.7(3) . .
C36 C37 C48 120.4(3) . .
C38 C37 C48 107.8(2) . .
C46 C35 C45 120.0(3) . .
C46 C35 C34 119.7(3) . .
C45 C35 C34 107.7(2) . .
C88 C43 C34 120.3(3) . .
C88 C43 C90 119.8(2) . .
C34 C43 C90 108.0(2) . .
C50 C42 C41 120.0(3) . .
C50 C42 C68 120.0(2) . .
C41 C42 C68 108.1(2) . .
C63 C45 C35 120.3(3) . .
C63 C45 C90 120.0(2) . .
C35 C45 C90 108.3(2) . .
C54 C39 C40 120.2(3) . .
C54 C39 C38 119.8(3) . .
C40 C39 C38 108.2(2) . .
C40 C41 C42 120.3(3) . .
C40 C41 C70 119.8(3) . .
C42 C41 C70 107.8(2) . .
C33 C34 C43 120.0(2) . .
C33 C34 C35 119.5(2) . .
C43 C34 C35 108.3(2) . .
C34 C33 C87 120.6(2) . .
C34 C33 C81 119.8(3) . .
C87 C33 C81 107.9(2) . .
C41 C40 C39 120.1(3) . .
C41 C40 C48 119.5(3) . .
C39 C40 C48 108.2(2) . .
C57 C38 C39 120.1(3) . .
C57 C38 C37 120.0(3) . .
C39 C38 C37 107.8(3) . .
C35 C46 C47 120.6(2) . .
C35 C46 C61 119.8(3) . .
C47 C46 C61 107.9(2) . .
C42 C50 C49 119.7(3) . .
C42 C50 C44 119.7(2) . .
C49 C50 C44 108.4(2) . .
C51 C52 C73 120.2(2) . .
C51 C52 C36 120.4(2) . .
C73 C52 C36 107.9(2) . .
C74 C53 C51 119.9(3) . .
C74 C53 C44 120.3(2) . .
C51 C53 C44 108.1(2) . .
C48 C49 C50 120.5(3) . .
C48 C49 C51 120.2(3) . .
C50 C49 C51 107.9(2) . .
C52 C51 C53 120.3(2) . .
C52 C51 C49 119.8(2) . .
C53 C51 C49 108.0(2) . .
C49 C48 C40 120.1(3) . .
C49 C48 C37 119.7(3) . .
C40 C48 C37 107.9(2) . .
C90 C66 C65 120.4(2) . .
C90 C66 C91 120.0(3) . .
C65 C66 C91 107.8(2) . .
C55 C56 C84 120.1(2) . .
C55 C56 C57 119.5(2) . .
C84 C56 C57 107.9(2) . .
C64 C65 C75 119.8(2) . .
C64 C65 C66 119.6(2) . .
C75 C65 C66 108.4(2) . .
C76 C69 C89 120.0(2) . .
C76 C69 C78 119.6(3) . .
C89 C69 C78 108.6(2) . .
C72 C60 C86 120.2(2) . .
C72 C60 C61 119.6(2) . .
C86 C60 C61 108.4(2) . .
C67 C68 C76 120.5(2) . .
C67 C68 C42 119.9(2) . .
C76 C68 C42 107.9(2) . .
C59 C58 C57 119.9(2) . .
C59 C58 C85 119.9(2) . .
C57 C58 C85 108.0(2) . .
C58 C59 C36 119.9(2) . .
C58 C59 C72 120.1(2) . .
C36 C59 C72 107.8(2) . .
C92 C61 C60 120.3(2) . .
C92 C61 C46 120.0(3) . .
C60 C61 C46 107.4(2) . .
C38 C57 C58 120.1(2) . .
C38 C57 C56 120.3(2) . .
C58 C57 C56 107.9(2) . .
C71 C70 C76 120.5(3) . .
C71 C70 C41 119.7(3) . .
C76 C70 C41 107.8(2) . .
C73 C62 C92 119.9(2) . .
C73 C62 C74 120.1(2) . .
C92 C62 C74 107.5(2) . .
C45 C63 C92 119.9(3) . .
C45 C63 C64 120.0(2) . .
C92 C63 C64 107.8(2) . .
C56 C55 C77 119.8(2) . .
C56 C55 C54 120.1(2) . .
C77 C55 C54 108.3(2) . .
C70 C71 C79 119.8(3) . .
C70 C71 C54 120.3(3) . .
C79 C71 C54 107.9(2) . .
C65 C64 C74 120.0(2) . .
C65 C64 C63 120.1(2) . .
C74 C64 C63 108.0(2) . .
C39 C54 C55 120.2(3) . .
C39 C54 C71 119.8(3) . .
C55 C54 C71 107.8(2) . .
C68 C67 C75 120.1(2) . .
C68 C67 C91 119.9(2) . .
C75 C67 C91 107.8(2) . .
C53 C74 C64 119.9(2) . .
C53 C74 C62 120.0(3) . .
C64 C74 C62 108.2(2) . .
C62 C73 C72 120.2(2) . .
C62 C73 C52 119.6(2) . .
C72 C73 C52 108.0(2) . .
C44 C75 C65 120.5(2) . .
C44 C75 C67 120.0(2) . .
C65 C75 C67 108.1(2) . .
C60 C72 C73 120.1(2) . .
C60 C72 C59 119.7(2) . .
C73 C72 C59 108.2(2) . .
C69 C76 C70 120.0(3) . .
C69 C76 C68 119.8(2) . .
C70 C76 C68 108.4(2) . .
C81 C80 C78 120.1(3) . .
C81 C80 C88 119.9(2) . .
C78 C80 C88 107.8(2) . .
C84 C83 C87 120.1(2) . .
C84 C83 C82 119.6(2) . .
C87 C83 C82 108.2(2) . .
C77 C82 C81 119.7(3) . .
C77 C82 C83 120.5(2) . .
C81 C82 C83 107.8(2) . .
C82 C77 C79 120.2(3) . .
C82 C77 C55 119.9(2) . .
C79 C77 C55 107.8(2) . .
C85 C86 C60 120.2(2) . .
C85 C86 C47 120.6(2) . .
C60 C86 C47 107.8(2) . .
C43 C88 C89 119.9(2) . .
C43 C88 C80 119.7(3) . .
C89 C88 C80 108.3(2) . .
C80 C81 C82 120.2(2) . .
C80 C81 C33 120.3(3) . .
C82 C81 C33 108.1(2) . .
C47 C87 C83 120.3(2) . .
C47 C87 C33 119.5(2) . .
C83 C87 C33 107.9(2) . .
C91 C89 C69 120.4(2) . .
C91 C89 C88 120.2(2) . .
C69 C89 C88 107.6(2) . .
C79 C78 C69 120.6(3) . .
C79 C78 C80 119.7(3) . .
C69 C78 C80 107.7(2) . .
C83 C84 C56 120.0(2) . .
C83 C84 C85 119.9(2) . .
C56 C84 C85 108.1(2) . .
C78 C79 C77 120.1(3) . .
C78 C79 C71 119.6(3) . .
C77 C79 C71 108.2(2) . .
C86 C85 C84 119.6(2) . .
C86 C85 C58 120.0(2) . .
C84 C85 C58 108.0(2) . .
C66 C90 C45 120.0(2) . .
C66 C90 C43 120.1(2) . .
C45 C90 C43 107.7(2) . .
C89 C91 C66 119.9(2) . .
C89 C91 C67 119.4(2) . .
C66 C91 C67 107.9(2) . .
C61 C92 C63 120.0(3) . .
C61 C92 C62 119.8(3) . .
C63 C92 C62 108.4(2) . .
C103 C93 C94 121.1(3) . .
C100 C94 C93 118.8(3) . .
C100 C94 C95 121.2(3) . .
C93 C94 C95 120.1(3) . .
C105 C98 C99 118.7(3) . .
C105 C98 C106 119.7(4) . .
C99 C98 C106 121.6(4) . .
C99 C97 C96 121.2(4) . .
C97 C99 C98 121.6(4) . .
C97 C96 C104 117.8(3) . .
C100 C101 C102 120.7(3) . .
C101 C100 C94 120.8(3) . .
C101 C102 C103 119.1(3) . .
C93 C103 C102 119.5(3) . .
C105 C104 C96 119.2(4) . .
C98 C105 C104 121.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C95 C94 1.508(5) .
O5 C19 1.384(3) .
O5 C16 1.385(3) .
O3 C9 1.383(3) .
O3 C6 1.387(3) .
O4 C11 1.379(3) .
O4 C14 1.380(3) .
O2 C1 1.372(3) .
O2 C4 1.382(3) .
C1 C2 1.377(3) .
C1 C20 1.427(3) .
C10 C9 1.364(3) .
C10 C11 1.426(3) .
C10 C27 1.502(3) .
C5 C6 1.368(3) .
C5 C4 1.411(3) .
C16 C15 1.370(3) .
C16 C17 1.423(3) .
C7 C8 1.361(4) .
C7 C6 1.420(3) .
C4 C3 1.382(4) .
C19 C20 1.371(3) .
C19 C18 1.425(3) .
C9 C8 1.423(3) .
C18 C17 1.360(4) .
C12 C11 1.381(3) .
C12 C13 1.397(4) .
C3 C2 1.402(4) .
C14 C13 1.377(3) .
C14 C15 1.408(3) .
C20 C24 1.500(3) .
C30 F8 1.341(3) .
C30 C29 1.375(4) .
C30 C31 1.380(4) .
C29 F7 1.338(3) .
C29 C28 1.378(4) .
C32 F10 1.342(3) .
C32 C31 1.382(4) .
C32 C27 1.390(4) .
C26 F2 1.337(3) .
C26 C25 1.377(4) .
C26 C21 1.381(4) .
C31 F9 1.343(3) .
C27 C28 1.385(3) .
C21 F3 1.335(3) .
C21 C22 1.380(4) .
C28 F6 1.342(3) .
C22 F4 1.345(3) .
C22 C23 1.380(4) .
C25 F1 1.341(3) .
C25 C24 1.389(3) .
C23 F5 1.342(3) .
C23 C24 1.390(4) .
C36 C37 1.386(4) .
C36 C59 1.447(4) .
C36 C52 1.457(4) .
C47 C87 1.389(4) .
C47 C46 1.442(4) .
C47 C86 1.447(4) .
C44 C75 1.387(4) .
C44 C50 1.450(4) .
C44 C53 1.453(4) .
C37 C38 1.454(4) .
C37 C48 1.456(4) .
C35 C46 1.387(4) .
C35 C45 1.449(4) .
C35 C34 1.453(4) .
C43 C88 1.391(4) .
C43 C34 1.446(4) .
C43 C90 1.456(4) .
C42 C50 1.394(4) .
C42 C41 1.447(4) .
C42 C68 1.450(4) .
C45 C63 1.386(4) .
C45 C90 1.453(4) .
C39 C54 1.390(4) .
C39 C40 1.445(4) .
C39 C38 1.453(4) .
C41 C40 1.397(4) .
C41 C70 1.455(4) .
C34 C33 1.391(4) .
C33 C87 1.450(4) .
C33 C81 1.450(4) .
C40 C48 1.450(4) .
C38 C57 1.385(4) .
C46 C61 1.457(4) .
C50 C49 1.443(4) .
C52 C51 1.383(4) .
C52 C73 1.452(4) .
C53 C74 1.388(4) .
C53 C51 1.448(4) .
C49 C48 1.388(4) .
C49 C51 1.453(4) .
C66 C90 1.386(4) .
C66 C65 1.449(4) .
C66 C91 1.449(4) .
C56 C55 1.400(4) .
C56 C84 1.447(4) .
C56 C57 1.452(4) .
C65 C64 1.397(4) .
C65 C75 1.443(4) .
C69 C76 1.389(4) .
C69 C89 1.446(4) .
C69 C78 1.450(4) .
C60 C72 1.390(4) .
C60 C86 1.445(4) .
C60 C61 1.452(4) .
C68 C67 1.388(4) .
C68 C76 1.444(4) .
C58 C59 1.392(4) .
C58 C57 1.447(4) .
C58 C85 1.449(4) .
C59 C72 1.456(4) .
C61 C92 1.390(4) .
C70 C71 1.393(4) .
C70 C76 1.443(4) .
C62 C73 1.391(4) .
C62 C92 1.449(4) .
C62 C74 1.453(4) .
C63 C92 1.448(4) .
C63 C64 1.450(4) .
C55 C77 1.446(4) .
C55 C54 1.446(4) .
C71 C79 1.448(4) .
C71 C54 1.450(4) .
C64 C74 1.446(4) .
C67 C75 1.447(4) .
C67 C91 1.455(4) .
C73 C72 1.447(4) .
C80 C81 1.387(4) .
C80 C78 1.451(4) .
C80 C88 1.453(4) .
C83 C84 1.395(4) .
C83 C87 1.444(4) .
C83 C82 1.450(4) .
C82 C77 1.390(4) .
C82 C81 1.446(4) .
C77 C79 1.445(4) .
C86 C85 1.393(4) .
C88 C89 1.449(4) .
C89 C91 1.391(4) .
C78 C79 1.391(4) .
C84 C85 1.448(4) .
C93 C103 1.379(4) .
C93 C94 1.386(4) .
C94 C100 1.374(4) .
C98 C105 1.366(5) .
C98 C99 1.366(5) .
C98 C106 1.508(5) .
C97 C99 1.337(6) .
C97 C96 1.394(6) .
C96 C104 1.403(6) .
C101 C100 1.371(5) .
C101 C102 1.382(6) .
C102 C103 1.392(5) .
C104 C105 1.374(5) .
