#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105772.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_7105772
loop_
_publ_author_name
'Ho Yong Lee'
'Andras Olasz'
'Maren Pink'
'Hyunsoo Park'
'Dongwhan Lee'
_publ_section_title
;
 The art of stacking: structural folding and self-assembly of branched
 p-conjugation assisted by O-H***O and C-H***F hydrogen bonds
;
_journal_name_full               Chem.Commun.
_journal_page_first              481
_journal_paper_doi               10.1039/c0cc02177f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C51 H45 F3 O3, 2.27 (C H Cl3)'
_chemical_formula_sum            'C53.27 H47.27 Cl6.82 F3 O3'
_chemical_formula_weight         1034.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.1496(12)
_cell_length_b                   17.1496
_cell_length_c                   33.798(2)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     8608.5(8)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
'0.30 degree frames measured for 60 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            26759
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.9698
_exptl_absorpt_correction_T_min  0.9445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     784
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1733P)²+16.9529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2683
_refine_ls_wR_factor_ref         0.2960
_reflns_number_gt                2596
_reflns_number_total             3403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02177F.TXT
_cod_data_source_block           08112
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8608.5(9)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7105772
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.82817(11) 0.96438(12) 0.11356(5) 0.0545(6) Uani 1 1 d U . .
C1 C 0.91337(19) 0.9824(2) 0.11382(7) 0.0456(7) Uani 1 1 d U . .
C2 C 0.92866(19) 0.90979(19) 0.11374(7) 0.0465(7) Uani 1 1 d U . .
C3 C 0.8564(2) 0.8191(2) 0.11201(8) 0.0499(7) Uani 1 1 d U A .
C4 C 0.7949(2) 0.7433(2) 0.10957(8) 0.0503(7) Uani 1 1 d U . .
C5 C 0.7211(2) 0.6547(2) 0.10382(8) 0.0491(7) Uani 0.718(3) 1 d PDU A 1
C6 C 0.6841(4) 0.6281(4) 0.06570(15) 0.0511(14) Uani 0.718(3) 1 d PDU A 1
C7 C 0.6121(5) 0.5427(4) 0.0598(2) 0.0592(17) Uani 0.718(3) 1 d PDU A 1
H7 H 0.5872 0.5257 0.0340 0.071 Uiso 0.718(3) 1 calc PR A 1
C8 C 0.5749(6) 0.4810(5) 0.0904(3) 0.0654(9) Uani 0.718(3) 1 d PDU A 1
C9 C 0.6119(4) 0.5093(5) 0.1280(2) 0.0618(17) Uani 0.718(3) 1 d PDU A 1
H9 H 0.5867 0.4689 0.1496 0.074 Uiso 0.718(3) 1 calc PR A 1
C10 C 0.6832(4) 0.5935(4) 0.1347(2) 0.0561(15) Uani 0.718(3) 1 d PDU A 1
H10 H 0.7071 0.6103 0.1607 0.067 Uiso 0.718(3) 1 calc PR A 1
C11 C 0.4963(6) 0.3864(5) 0.0844(3) 0.0901(13) Uani 0.523(7) 1 d PDU A 1
C12 C 0.5224(8) 0.3195(6) 0.1026(4) 0.110(3) Uani 0.523(7) 1 d PDU A 1
H12A H 0.4728 0.2577 0.0988 0.166 Uiso 0.523(7) 1 calc PR A 1
H12B H 0.5343 0.3317 0.1309 0.166 Uiso 0.523(7) 1 calc PR A 1
H12C H 0.5765 0.3266 0.0894 0.166 Uiso 0.523(7) 1 calc PR A 1
C13 C 0.4683(9) 0.3607(8) 0.0412(3) 0.108(3) Uani 0.523(7) 1 d PDU A 1
H13A H 0.4173 0.2990 0.0399 0.162 Uiso 0.523(7) 1 calc PR A 1
H13B H 0.5190 0.3646 0.0262 0.162 Uiso 0.523(7) 1 calc PR A 1
H13C H 0.4505 0.4021 0.0297 0.162 Uiso 0.523(7) 1 calc PR A 1
C14 C 0.4149(8) 0.3742(7) 0.1088(3) 0.115(3) Uani 0.523(7) 1 d PDU A 1
H14A H 0.3634 0.3139 0.1040 0.172 Uiso 0.523(7) 1 calc PR A 1
H14B H 0.3993 0.4197 0.1008 0.172 Uiso 0.523(7) 1 calc PR A 1
H14C H 0.4302 0.3811 0.1370 0.172 Uiso 0.523(7) 1 calc PR A 1
C15 C 0.7195(4) 0.6902(3) 0.03312(13) 0.0598(12) Uani 0.718(3) 1 d PDU A 1
C16 C 0.7442(4) 0.7409(3) 0.00583(13) 0.0681(12) Uani 0.718(3) 1 d PDU A 1
C17 C 0.7756(4) 0.8030(4) -0.02816(15) 0.0857(16) Uani 0.718(3) 1 d PDU A 1
H17A H 0.7742 0.7696 -0.0523 0.103 Uiso 0.718(3) 1 calc PR A 1
H17B H 0.7342 0.8268 -0.0323 0.103 Uiso 0.718(3) 1 calc PR A 1
O1 O 0.8648(3) 0.8764(2) -0.02230(10) 0.0723(11) Uani 0.718(3) 1 d PDU A 1
H1O H 0.8984 0.8565 -0.0151 0.087 Uiso 0.718(3) 1 calc PR A 1
C11E C 0.4963(6) 0.3864(5) 0.0844(3) 0.0901(13) Uani 0.195(7) 1 d PU B 3
C12E C 0.5072(19) 0.3451(16) 0.0455(6) 0.115(3) Uani 0.195(7) 1 d PDU B 3
H12D H 0.5282 0.3905 0.0245 0.172 Uiso 0.195(7) 1 calc PR B 3
H12E H 0.4490 0.2934 0.0380 0.172 Uiso 0.195(7) 1 calc PR B 3
H12F H 0.5512 0.3252 0.0495 0.172 Uiso 0.195(7) 1 calc PR B 3
C13E C 0.4134(14) 0.3980(15) 0.0792(8) 0.110(3) Uani 0.195(7) 1 d PDU B 3
H13D H 0.4228 0.4374 0.0565 0.166 Uiso 0.195(7) 1 calc PR B 3
H13E H 0.4048 0.4250 0.1032 0.166 Uiso 0.195(7) 1 calc PR B 3
H13F H 0.3599 0.3391 0.0746 0.166 Uiso 0.195(7) 1 calc PR B 3
C14E C 0.475(2) 0.3176(15) 0.1165(6) 0.108(3) Uani 0.195(7) 1 d PDU B 3
H14D H 0.5297 0.3161 0.1235 0.162 Uiso 0.195(7) 1 calc PR B 3
H14E H 0.4291 0.2581 0.1070 0.162 Uiso 0.195(7) 1 calc PR B 3
H14F H 0.4524 0.3338 0.1399 0.162 Uiso 0.195(7) 1 calc PR B 3
C5D C 0.7211(2) 0.6547(2) 0.10382(8) 0.0491(7) Uani 0.282(3) 1 d PDU A 2
C6D C 0.6967(11) 0.6174(11) 0.0657(4) 0.0511(14) Uani 0.282(3) 1 d PDU A 2
C7D C 0.6253(13) 0.5322(12) 0.0600(6) 0.0592(17) Uani 0.282(3) 1 d PDU A 2
H7D H 0.6118 0.5081 0.0339 0.071 Uiso 0.282(3) 1 calc PR A 2
C8D C 0.5725(14) 0.4807(12) 0.0911(7) 0.0654(9) Uani 0.282(3) 1 d PDU A 2
C9D C 0.5944(13) 0.5171(13) 0.1289(7) 0.0618(17) Uani 0.282(3) 1 d PDU A 2
H9D H 0.5591 0.4833 0.1509 0.074 Uiso 0.282(3) 1 calc PR A 2
C10D C 0.6662(12) 0.6011(12) 0.1347(5) 0.0561(15) Uani 0.282(3) 1 d PDU A 2
H10D H 0.6796 0.6242 0.1608 0.067 Uiso 0.282(3) 1 calc PR A 2
C11D C 0.4981(13) 0.3858(13) 0.0825(6) 0.0901(13) Uani 0.282(3) 1 d PDU A 2
C12D C 0.5428(13) 0.3276(11) 0.0795(7) 0.110(3) Uani 0.282(3) 1 d PDU A 2
H12G H 0.4964 0.2643 0.0764 0.166 Uiso 0.282(3) 1 calc PR A 2
H12H H 0.5774 0.3347 0.1037 0.166 Uiso 0.282(3) 1 calc PR A 2
H12I H 0.5833 0.3468 0.0566 0.166 Uiso 0.282(3) 1 calc PR A 2
C13D C 0.4444(16) 0.3835(15) 0.0455(6) 0.108(3) Uani 0.282(3) 1 d PDU A 2
H13G H 0.4007 0.3209 0.0388 0.162 Uiso 0.282(3) 1 calc PR A 2
H13H H 0.4858 0.4118 0.0233 0.162 Uiso 0.282(3) 1 calc PR A 2
H13I H 0.4124 0.4164 0.0509 0.162 Uiso 0.282(3) 1 calc PR A 2
C14D C 0.4275(15) 0.3437(15) 0.1146(6) 0.115(3) Uani 0.282(3) 1 d PDU A 2
H14G H 0.3901 0.2789 0.1098 0.172 Uiso 0.282(3) 1 calc PR A 2
H14H H 0.3896 0.3716 0.1145 0.172 Uiso 0.282(3) 1 calc PR A 2
H14I H 0.4572 0.3535 0.1404 0.172 Uiso 0.282(3) 1 calc PR A 2
C15D C 0.7498(9) 0.6680(9) 0.0324(3) 0.0598(12) Uani 0.282(3) 1 d PDU A 2
C16D C 0.7924(9) 0.7089(8) 0.0048(3) 0.0681(12) Uani 0.282(3) 1 d PDU A 2
C17D C 0.8438(11) 0.7586(9) -0.0305(3) 0.0857(16) Uani 0.282(3) 1 d PDU A 2
H17C H 0.8797 0.7318 -0.0400 0.103 Uiso 0.282(3) 1 calc PR A 2
H17D H 0.8012 0.7521 -0.0517 0.103 Uiso 0.282(3) 1 calc PR A 2
O1D O 0.9024(7) 0.8515(6) -0.0229(3) 0.0723(11) Uani 0.282(3) 1 d PDU A 2
H1DO H 0.9268 0.8579 -0.0007 0.087 Uiso 0.282(3) 1 calc PR A 2
Cl1 Cl 0.5977(6) 0.7941(6) 0.1307(3) 0.1697(16) Uiso 0.369(5) 1 d PDU C 1
Cl2 Cl 0.5752(6) 0.8173(6) 0.0452(2) 0.1697(16) Uiso 0.369(5) 1 d PDU C 1
Cl3 Cl 0.4783(5) 0.6491(5) 0.0794(3) 0.1697(16) Uiso 0.369(5) 1 d PDU C 1
C1S C 0.5687(15) 0.7552(10) 0.0849(4) 0.1697(16) Uiso 0.369(5) 1 d PDU C 1
H1S H 0.6186 0.7430 0.0785 0.204 Uiso 0.369(5) 1 calc PR C 1
Cl1D Cl 0.6266(11) 0.8180(10) 0.1009(5) 0.1697(16) Uiso 0.157(3) 1 d PD D 2
Cl2D Cl 0.5068(13) 0.7774(12) 0.0374(5) 0.1697(16) Uiso 0.157(3) 1 d PD D 2
Cl3D Cl 0.4931(12) 0.6542(11) 0.1037(6) 0.1697(16) Uiso 0.157(3) 1 d PD D 2
C1SD C 0.551(2) 0.7386(16) 0.0712(9) 0.1697(16) Uiso 0.157(3) 1 d PD D 2
H1SD H 0.5865 0.7180 0.0553 0.204 Uiso 0.157(3) 1 calc PR D 2
Cl1E Cl 0.5851(13) 0.8178(12) 0.1286(6) 0.1697(16) Uiso 0.158(3) 1 d PD E 3
Cl2E Cl 0.4298(11) 0.6457(10) 0.1215(5) 0.1697(16) Uiso 0.158(3) 1 d PD E 3
Cl3E Cl 0.5356(12) 0.7318(11) 0.0563(5) 0.1697(16) Uiso 0.158(3) 1 d PD E 3
C1SE C 0.5365(17) 0.7164(16) 0.1061(6) 0.1697(16) Uiso 0.158(3) 1 d PD E 3
H1E H 0.5737 0.6876 0.1116 0.204 Uiso 0.158(3) 1 calc PR E 3
Cl1F Cl 0.538(3) 0.730(3) 0.1276(8) 0.1697(16) Uiso 0.074(4) 1 d PD F 4
Cl2F Cl 0.601(2) 0.825(2) 0.0543(11) 0.1697(16) Uiso 0.074(4) 1 d PD F 4
Cl3F Cl 0.440(2) 0.655(2) 0.0594(10) 0.1697(16) Uiso 0.074(4) 1 d PD F 4
C1F C 0.512(3) 0.753(2) 0.0823(9) 0.1697(16) Uiso 0.074(4) 1 d PD F 4
H1SF H 0.4770 0.7838 0.0872 0.204 Uiso 0.074(4) 1 calc PR F 4
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
F1 C1 C2 118.4(3) . 3_675 ?
F1 C1 C2 117.8(3) . . ?
C2 C1 C2 123.8(3) 3_675 . ?
C1 C2 C1 116.2(3) 2_765 . ?
C1 C2 C3 122.1(3) 2_765 . ?
C1 C2 C3 121.7(3) . . ?
C4 C3 C2 178.2(3) . . ?
C3 C4 C5 175.9(3) . . ?
C10 C5 C6 118.5(4) . . ?
C10 C5 C4 122.3(4) . . ?
C6 C5 C4 119.2(3) . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 C15 119.9(5) . . ?
C5 C6 C15 120.3(5) . . ?
C6 C7 C8 122.0(6) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 117.2(6) . . ?
C7 C8 C11 122.8(6) . . ?
C9 C8 C11 120.0(6) . . ?
C10 C9 C8 122.0(6) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C5 120.5(6) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
C8 C11 C13 114.7(7) . . ?
C8 C11 C14 109.6(7) . . ?
C13 C11 C14 109.7(8) . . ?
C8 C11 C12 107.9(7) . . ?
C13 C11 C12 109.2(8) . . ?
C14 C11 C12 105.3(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 176.4(6) . . ?
C15 C16 C17 179.0(7) . . ?
O1 C17 C16 111.9(4) . . ?
O1 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
O1 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 O1 H1O 109.5 . . ?
H12D C12E H12E 109.5 . . ?
H12D C12E H12F 109.5 . . ?
H12E C12E H12F 109.5 . . ?
H13D C13E H13E 109.5 . . ?
H13D C13E H13F 109.5 . . ?
H13E C13E H13F 109.5 . . ?
H14D C14E H14E 109.5 . . ?
H14D C14E H14F 109.5 . . ?
H14E C14E H14F 109.5 . . ?
C7D C6D C15D 119.4(13) . . ?
C6D C7D C8D 121.5(16) . . ?
C6D C7D H7D 119.2 . . ?
C8D C7D H7D 119.2 . . ?
C7D C8D C9D 118.0(14) . . ?
C7D C8D C11D 118.1(15) . . ?
C9D C8D C11D 123.7(15) . . ?
C10D C9D C8D 120.3(16) . . ?
C10D C9D H9D 119.8 . . ?
C8D C9D H9D 119.8 . . ?
C9D C10D H10D 118.5 . . ?
C8D C11D C14D 114.6(15) . . ?
C8D C11D C12D 106.6(15) . . ?
C14D C11D C12D 106.2(16) . . ?
C8D C11D C13D 110.8(15) . . ?
C14D C11D C13D 104.1(16) . . ?
C12D C11D C13D 114.7(17) . . ?
C11D C12D H12G 109.5 . . ?
C11D C12D H12H 109.5 . . ?
H12G C12D H12H 109.5 . . ?
C11D C12D H12I 109.5 . . ?
H12G C12D H12I 109.5 . . ?
H12H C12D H12I 109.5 . . ?
C11D C13D H13G 109.5 . . ?
C11D C13D H13H 109.5 . . ?
H13G C13D H13H 109.5 . . ?
C11D C13D H13I 109.5 . . ?
H13G C13D H13I 109.5 . . ?
H13H C13D H13I 109.5 . . ?
C11D C14D H14G 109.5 . . ?
C11D C14D H14H 109.5 . . ?
H14G C14D H14H 109.5 . . ?
C11D C14D H14I 109.5 . . ?
H14G C14D H14I 109.5 . . ?
H14H C14D H14I 109.5 . . ?
C16D C15D C6D 179.2(17) . . ?
C15D C16D C17D 178.6(15) . . ?
O1D C17D C16D 112.8(11) . . ?
O1D C17D H17C 109.0 . . ?
C16D C17D H17C 109.0 . . ?
O1D C17D H17D 109.0 . . ?
C16D C17D H17D 109.0 . . ?
H17C C17D H17D 107.8 . . ?
C17D O1D H1DO 109.5 . . ?
Cl1 C1S Cl2 125.3(11) . . ?
Cl1 C1S Cl3 117.4(10) . . ?
Cl2 C1S Cl3 108.9(9) . . ?
Cl1 C1S H1S 99.7 . . ?
Cl2 C1S H1S 99.7 . . ?
Cl3 C1S H1S 99.7 . . ?
Cl1D C1SD Cl2D 114.0(17) . . ?
Cl1D C1SD Cl3D 101.0(14) . . ?
Cl2D C1SD Cl3D 126(2) . . ?
Cl1D C1SD H1SD 104.4 . . ?
Cl2D C1SD H1SD 104.4 . . ?
Cl3D C1SD H1SD 104.4 . . ?
Cl1E C1SE Cl2E 113.5(17) . . ?
Cl1E C1SE Cl3E 108.9(17) . . ?
Cl2E C1SE Cl3E 108.9(16) . . ?
Cl1E C1SE H1E 108.5 . . ?
Cl2E C1SE H1E 108.5 . . ?
Cl3E C1SE H1E 108.5 . . ?
Cl1F C1F Cl2F 116(2) . . ?
Cl1F C1F Cl3F 109(2) . . ?
Cl2F C1F Cl3F 115(2) . . ?
Cl1F C1F H1SF 105.4 . . ?
Cl2F C1F H1SF 105.4 . . ?
Cl3F C1F H1SF 105.4 . . ?
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 C1 1.334(3) . ?
C1 C2 1.380(4) 3_675 ?
C1 C2 1.395(4) . ?
C2 C1 1.380(4) 2_765 ?
C2 C3 1.425(4) . ?
C3 C4 1.199(4) . ?
C4 C5 1.423(4) . ?
C5 C10 1.391(6) . ?
C5 C6 1.408(6) . ?
C6 C7 1.378(7) . ?
C6 C15 1.439(6) . ?
C7 C8 1.386(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(7) . ?
C8 C11 1.517(7) . ?
C9 C10 1.365(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C13 1.533(10) . ?
C11 C14 1.542(12) . ?
C11 C12 1.552(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.191(6) . ?
C16 C17 1.473(6) . ?
C17 O1 1.427(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O1 H1O 0.8400 . ?
C12E H12D 0.9800 . ?
C12E H12E 0.9800 . ?
C12E H12F 0.9800 . ?
C13E H13D 0.9800 . ?
C13E H13E 0.9800 . ?
C13E H13F 0.9800 . ?
C14E H14D 0.9800 . ?
C14E H14E 0.9800 . ?
C14E H14F 0.9800 . ?
C6D C7D 1.372(14) . ?
C6D C15D 1.435(13) . ?
C7D C8D 1.383(15) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.388(15) . ?
C8D C11D 1.512(14) . ?
C9D C10D 1.362(15) . ?
C9D H9D 0.9500 . ?
C10D H10D 0.9500 . ?
C11D C14D 1.515(17) . ?
C11D C12D 1.534(18) . ?
C11D C13D 1.542(16) . ?
C12D H12G 0.9800 . ?
C12D H12H 0.9800 . ?
C12D H12I 0.9800 . ?
C13D H13G 0.9800 . ?
C13D H13H 0.9800 . ?
C13D H13I 0.9800 . ?
C14D H14G 0.9800 . ?
C14D H14H 0.9800 . ?
C14D H14I 0.9800 . ?
C15D C16D 1.178(12) . ?
C16D C17D 1.473(13) . ?
C17D O1D 1.419(13) . ?
C17D H17C 0.9900 . ?
C17D H17D 0.9900 . ?
O1D H1DO 0.8400 . ?
Cl1 C1S 1.659(13) . ?
Cl2 C1S 1.682(13) . ?
Cl3 C1S 1.712(13) . ?
C1S H1S 1.0000 . ?
Cl1D C1SD 1.667(17) . ?
Cl2D C1SD 1.681(16) . ?
Cl3D C1SD 1.688(17) . ?
C1SD H1SD 1.0000 . ?
Cl1E C1SE 1.688(17) . ?
Cl2E C1SE 1.695(17) . ?
Cl3E C1SE 1.704(16) . ?
C1SE H1E 1.0000 . ?
Cl1F C1F 1.688(17) . ?
Cl2F C1F 1.692(17) . ?
Cl3F C1F 1.699(17) . ?
C1F H1SF 1.0000 . ?
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
O1 H1O O1 0.84 1.94 2.689(5) 147.1 12_655
O1D H1DO O1D 0.84 2.03 2.723(14) 139.6 12_655
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
F1 C1 C2 C1 179.70(14) . . . 2_765 ?
C2 C1 C2 C1 0.4(5) 3_675 . . 2_765 ?
F1 C1 C2 C3 2.2(4) . . . . ?
C2 C1 C2 C3 -177.09(18) 3_675 . . . ?
C1 C2 C3 C4 -118(11) 2_765 . . . ?
C1 C2 C3 C4 60(11) . . . . ?
C2 C3 C4 C5 13(15) . . . . ?
C3 C4 C5 C10 -174(4) . . . . ?
C3 C4 C5 C6 6(5) . . . . ?
C10 C5 C6 C7 -0.1(7) . . . . ?
C4 C5 C6 C7 -179.3(4) . . . . ?
C10 C5 C6 C15 178.1(5) . . . . ?
C4 C5 C6 C15 -1.1(7) . . . . ?
C5 C6 C7 C8 -0.8(9) . . . . ?
C15 C6 C7 C8 -179.1(7) . . . . ?
C6 C7 C8 C9 1.6(10) . . . . ?
C6 C7 C8 C11 -179.3(8) . . . . ?
C7 C8 C9 C10 -1.6(10) . . . . ?
C11 C8 C9 C10 179.4(8) . . . . ?
C8 C9 C10 C5 0.7(9) . . . . ?
C6 C5 C10 C9 0.2(7) . . . . ?
C4 C5 C10 C9 179.4(4) . . . . ?
C7 C8 C11 C13 6.8(13) . . . . ?
C9 C8 C11 C13 -174.1(9) . . . . ?
C7 C8 C11 C14 -117.1(9) . . . . ?
C9 C8 C11 C14 61.9(11) . . . . ?
C7 C8 C11 C12 128.8(10) . . . . ?
C9 C8 C11 C12 -52.2(11) . . . . ?
C7 C6 C15 C16 56(9) . . . . ?
C5 C6 C15 C16 -123(9) . . . . ?
C6 C15 C16 C17 -138(35) . . . . ?
C15 C16 C17 O1 -78(38) . . . . ?
C15D C6D C7D C8D 179.6(19) . . . . ?
C6D C7D C8D C9D -1(2) . . . . ?
C6D C7D C8D C11D -177(2) . . . . ?
C7D C8D C9D C10D 0(2) . . . . ?
C11D C8D C9D C10D 176(2) . . . . ?
C7D C8D C11D C14D -163.0(19) . . . . ?
C9D C8D C11D C14D 21(3) . . . . ?
C7D C8D C11D C12D 80(2) . . . . ?
C9D C8D C11D C12D -96(2) . . . . ?
C7D C8D C11D C13D -46(2) . . . . ?
C9D C8D C11D C13D 139(2) . . . . ?
C7D C6D C15D C16D 26(100) . . . . ?
C6D C15D C16D C17D -3(100) . . . . ?
C15D C16D C17D O1D 144(73) . . . . ?
