#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:39:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180348 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/17/7201775.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_7201775
loop_
_publ_author_name
'Howard, Judith A. K.'
'Sparkes, Hazel A.'
_publ_section_title
;
 Trans-4-(trifluoromethyl) cinnamic acid: Structural characterisation
 and crystallographic investigation into the temperature induced phase
 transition
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              502
_journal_paper_doi               10.1039/b715349j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C10 H7 F3 O2'
_chemical_formula_sum            'C10 H7 F3 O2'
_chemical_formula_weight         216.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.689(14)
_cell_angle_beta                 94.632(19)
_cell_angle_gamma                94.56(2)
_cell_formula_units_Z            16
_cell_length_a                   27.558(11)
_cell_length_b                   7.783(4)
_cell_length_c                   16.868(6)
_cell_measurement_reflns_used    4975
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.491
_cell_measurement_theta_min      2.610
_cell_volume                     3574(3)
_computing_cell_refinement       'SAINT version 6.45A (Bruker, 2003)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1999)'
_computing_data_reduction        'SAINT version 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 6K CCD Detector'
_diffrn_measurement_method       ω
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23244
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         0.74
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (G. Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1378
_refine_ls_number_reflns         13965
_refine_ls_number_restraints     378
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0770P)²+0.7028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                7673
_reflns_number_total             13965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715349j.txt
_cod_data_source_block           07has005
_cod_database_code               7201775
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
F1A F 0.8910(2) 0.6687(6) 0.9919(3) 0.0316(11) Uani 0.57 1 d PU A 1
F1B F 0.9008(6) 0.7017(17) 1.0110(8) 0.0328(11) Uani 0.25 1 d PU A 2
F1C F 0.8838(6) 0.6303(19) 0.9681(9) 0.0327(11) Uani 0.18 1 d PU A 3
F2A F 0.9285(3) 0.4916(13) 0.9144(6) 0.0331(10) Uani 0.57 1 d PU A 1
F2B F 0.9189(7) 0.502(3) 0.9258(14) 0.0333(11) Uani 0.25 1 d PU A 2
F2C F 0.9452(5) 0.513(2) 0.9324(10) 0.0331(11) Uani 0.18 1 d PU A 3
F3A F 0.9695(2) 0.6778(6) 1.0096(3) 0.0310(12) Uani 0.57 1 d PU A 1
F3B F 0.9753(6) 0.6442(18) 0.9917(9) 0.0321(12) Uani 0.25 1 d PU A 2
F3C F 0.9540(5) 0.7189(17) 1.0266(8) 0.0326(12) Uani 0.18 1 d PU A 3
F4A F 0.9753(4) 0.4648(16) 0.1649(11) 0.0335(19) Uani 0.58 1 d PDU B 1
F4B F 0.9664(8) 0.498(2) 0.169(2) 0.033(2) Uani 0.21 1 d PDU B 2
F4C F 0.9712(10) 0.485(4) 0.152(2) 0.033(2) Uani 0.21 1 d PDU B 3
F5A F 0.89466(13) 0.4524(6) 0.1518(2) 0.0325(12) Uani 0.58 1 d PDU B 1
F5B F 0.8900(3) 0.4206(19) 0.1298(8) 0.0319(12) Uani 0.21 1 d PDU B 2
F5C F 0.9033(4) 0.4737(17) 0.1746(7) 0.0317(13) Uani 0.21 1 d PDU B 3
F6A F 0.93405(12) 0.3005(6) 0.06822(15) 0.0295(12) Uani 0.58 1 d PDU B 1
F6B F 0.9499(4) 0.299(2) 0.0762(4) 0.0296(13) Uani 0.21 1 d PDU B 2
F6C F 0.9181(4) 0.311(2) 0.0687(3) 0.0304(12) Uani 0.21 1 d PDU B 3
F7A F 0.7830(8) 0.493(4) 0.6070(13) 0.032(3) Uani 0.55 1 d PDU C 1
F7B F 0.7789(10) 0.503(5) 0.6238(16) 0.031(3) Uani 0.45 1 d PDU C 2
F8A F 0.8605(13) 0.537(7) 0.636(4) 0.048(4) Uani 0.55 1 d PDU C 1
F8B F 0.8572(15) 0.523(9) 0.624(4) 0.048(4) Uani 0.45 1 d PDU C 2
F9A F 0.8132(12) 0.683(4) 0.7098(3) 0.037(3) Uani 0.55 1 d PDU C 1
F9B F 0.8222(15) 0.661(5) 0.7142(4) 0.037(3) Uani 0.45 1 d PDU C 2
F10A F 0.8227(4) 0.4829(18) -0.1385(10) 0.0345(17) Uani 0.59 1 d PU D 1
F10B F 0.8096(7) 0.459(3) -0.1476(14) 0.0350(19) Uani 0.41 1 d PU D 2
F11A F 0.7712(5) 0.305(2) -0.2256(10) 0.043(2) Uani 0.59 1 d PU D 1
F11B F 0.7832(7) 0.277(3) -0.2361(16) 0.045(2) Uani 0.41 1 d PU D 2
F12A F 0.8531(13) 0.285(4) -0.2226(14) 0.048(3) Uani 0.59 1 d PU D 1
F12B F 0.853(2) 0.313(5) -0.206(2) 0.048(3) Uani 0.41 1 d PU D 2
F13A F 0.6400(3) 0.5453(7) 0.7170(4) 0.0335(11) Uani 0.47 1 d PU E 1
F13B F 0.6584(3) 0.5162(12) 0.7076(6) 0.0357(10) Uani 0.28 1 d PU E 2
F13C F 0.6341(5) 0.5870(15) 0.7314(8) 0.0350(10) Uani 0.25 1 d PU E 3
F14A F 0.7190(2) 0.5768(6) 0.7466(3) 0.0324(10) Uani 0.47 1 d PU E 1
F14B F 0.7258(4) 0.6327(11) 0.7668(5) 0.0343(10) Uani 0.28 1 d PU E 2
F14C F 0.7058(4) 0.5298(11) 0.7178(5) 0.0347(10) Uani 0.25 1 d PU E 3
F15A F 0.6714(2) 0.7344(13) 0.8166(6) 0.0328(10) Uani 0.47 1 d PU E 1
F15B F 0.6607(5) 0.715(2) 0.8043(9) 0.0348(10) Uani 0.28 1 d PU E 2
F15C F 0.6890(4) 0.7218(17) 0.8125(8) 0.0347(10) Uani 0.25 1 d PU E 3
F16A F 0.6486(8) 0.4933(16) -0.0429(10) 0.0293(18) Uani 0.58 1 d PU F 1
F16B F 0.6459(12) 0.456(2) -0.0573(15) 0.0289(19) Uani 0.42 1 d PU F 2
F17A F 0.6573(7) 0.294(4) -0.1449(19) 0.044(3) Uani 0.58 1 d PU F 1
F17B F 0.6710(11) 0.305(6) -0.144(3) 0.045(3) Uani 0.42 1 d PU F 2
F18A F 0.7233(9) 0.440(4) -0.0771(13) 0.041(3) Uani 0.58 1 d PU F 1
F18B F 0.7177(13) 0.456(5) -0.0595(18) 0.041(3) Uani 0.42 1 d PU F 2
F19A F 0.5189(3) 0.3553(7) 0.5223(4) 0.0333(12) Uani 0.52 1 d PU G 1
F19B F 0.5300(5) 0.3952(13) 0.5400(6) 0.0337(11) Uani 0.31 1 d PU G 2
F19C F 0.5167(10) 0.313(2) 0.5116(15) 0.0336(13) Uani 0.17 1 d PU G 3
F20A F 0.5780(2) 0.2284(14) 0.4685(7) 0.0326(13) Uani 0.52 1 d PU G 1
F20B F 0.5659(5) 0.221(3) 0.4654(12) 0.0327(14) Uani 0.31 1 d PU G 2
F20C F 0.5905(7) 0.260(2) 0.4855(11) 0.0330(12) Uani 0.17 1 d PU G 3
F21A F 0.5942(2) 0.4293(6) 0.5685(3) 0.0319(11) Uani 0.52 1 d PU G 1
F21B F 0.6074(4) 0.3929(13) 0.5584(7) 0.0327(11) Uani 0.31 1 d PU G 2
F21C F 0.5751(5) 0.4577(18) 0.5786(9) 0.0328(11) Uani 0.17 1 d PU G 3
F22 F 0.58783(8) 0.6602(2) 0.42859(10) 0.0438(5) Uani 1 1 d D . .
F23 F 0.53333(6) 0.5068(2) 0.34741(11) 0.0398(5) Uani 1 1 d D . .
F24 F 0.60877(7) 0.4889(2) 0.33238(11) 0.0384(5) Uani 1 1 d D . .
O1 O 0.93997(8) 1.2871(3) 0.53491(12) 0.0326(5) Uani 1 1 d . . .
O2 O 0.95949(8) 1.4602(3) 0.64889(12) 0.0310(5) Uani 1 1 d . . .
H2 H 0.9604 1.5368 0.6172 0.037 Uiso 1 1 calc R . .
O3 O 0.95106(8) -0.2802(3) 0.55835(13) 0.0327(5) Uani 1 1 d . . .
O4 O 0.93533(9) -0.4572(3) 0.44519(13) 0.0371(6) Uani 1 1 d . . .
H4 H 0.9366 -0.5331 0.4772 0.044 Uiso 1 1 calc R . .
O5 O 0.80370(8) 1.2587(3) 0.22382(12) 0.0305(5) Uani 1 1 d . . .
O6 O 0.81830(9) 1.4375(3) 0.33700(13) 0.0356(6) Uani 1 1 d . . .
H6 H 0.8170 1.5131 0.3048 0.043 Uiso 1 1 calc R . .
O7 O 0.81295(8) -0.3086(3) 0.24598(12) 0.0309(5) Uani 1 1 d . . .
O8 O 0.79397(8) -0.4848(3) 0.13231(12) 0.0308(5) Uani 1 1 d . . .
H8 H 0.7942 -0.5606 0.1644 0.037 Uiso 1 1 calc R . .
O9 O 0.70018(8) 1.2934(3) 0.32201(13) 0.0306(5) Uani 1 1 d . . .
O10 O 0.70672(8) 1.4676(3) 0.43684(12) 0.0335(6) Uani 1 1 d . . .
H10 H 0.7084 1.5449 0.4055 0.040 Uiso 1 1 calc R . .
O11 O 0.70616(8) -0.2728(3) 0.34648(12) 0.0302(5) Uani 1 1 d . . .
O12 O 0.69436(8) -0.4495(3) 0.23156(12) 0.0315(5) Uani 1 1 d . . .
H12 H 0.6963 -0.5265 0.2629 0.038 Uiso 1 1 calc R . .
O13 O 0.55469(8) -0.3231(3) 0.96345(12) 0.0291(5) Uani 1 1 d . . .
O14 O 0.54616(8) -0.5001(3) 0.84939(12) 0.0300(5) Uani 1 1 d . . .
H14 H 0.5463 -0.5763 0.8813 0.036 Uiso 1 1 calc R . .
O15 O 0.54825(8) 1.2425(3) -0.05910(12) 0.0282(5) Uani 1 1 d . . .
O16 O 0.56204(8) 1.4202(3) 0.05462(12) 0.0288(5) Uani 1 1 d . . .
H16 H 0.5602 1.4959 0.0226 0.035 Uiso 1 1 calc R . .
C1 C 0.94825(11) 1.3081(4) 0.60840(19) 0.0257(7) Uani 1 1 d . . .
C2 C 0.94522(11) 1.1596(4) 0.65603(18) 0.0266(7) Uani 1 1 d . . .
H2A H 0.9406 1.0456 0.6291 0.032 Uiso 1 1 calc R . .
C3 C 0.94871(11) 1.1799(4) 0.73567(19) 0.0270(7) Uani 1 1 d . . .
H3 H 0.9547 1.2953 0.7607 0.032 Uiso 1 1 calc R . .
C4 C 0.94421(11) 1.0420(4) 0.78888(18) 0.0239(7) Uani 1 1 d . . .
C5 C 0.94952(12) 1.0884(4) 0.87083(19) 0.0331(8) Uani 1 1 d . . .
H5 H 0.9562 1.2071 0.8910 0.040 Uiso 1 1 calc R . .
C6 C 0.94519(13) 0.9639(4) 0.9237(2) 0.0349(8) Uani 1 1 d . . .
H6A H 0.9488 0.9969 0.9797 0.042 Uiso 1 1 calc R . .
C7 C 0.93557(11) 0.7915(4) 0.89437(19) 0.0282(7) Uani 1 1 d . A .
C8 C 0.92976(11) 0.7419(4) 0.81287(18) 0.0270(7) Uani 1 1 d . . .
H8A H 0.9226 0.6232 0.7932 0.032 Uiso 1 1 calc R . .
C9 C 0.93447(11) 0.8671(4) 0.76007(19) 0.0288(7) Uani 1 1 d . . .
H9 H 0.9311 0.8335 0.7041 0.035 Uiso 1 1 calc R . .
C10 C 0.93144(12) 0.6592(4) 0.95356(19) 0.0291(7) Uani 1 1 d . . .
C11 C 0.94265(11) -0.3039(4) 0.48497(19) 0.0273(7) Uani 1 1 d . . .
C12 C 0.94140(11) -0.1571(4) 0.43637(19) 0.0288(7) Uani 1 1 d . . .
H12A H 0.9468 -0.0428 0.4629 0.035 Uiso 1 1 calc R . .
C13 C 0.93301(11) -0.1766(4) 0.35701(18) 0.0260(7) Uani 1 1 d . . .
H13 H 0.9264 -0.2920 0.3321 0.031 Uiso 1 1 calc R . .
C14 C 0.93297(11) -0.0374(4) 0.30399(19) 0.0262(7) Uani 1 1 d . . .
C15 C 0.94148(11) 0.1381(4) 0.33366(19) 0.0287(7) Uani 1 1 d . . .
H15 H 0.9469 0.1699 0.3897 0.034 Uiso 1 1 calc R . .
C16 C 0.94207(12) 0.2640(4) 0.28252(19) 0.0303(8) Uani 1 1 d . . .
H16A H 0.9481 0.3825 0.3032 0.036 Uiso 1 1 calc R . .
C17 C 0.93384(11) 0.2190(4) 0.20021(18) 0.0248(7) Uani 1 1 d . B .
C18 C 0.92501(12) 0.0468(4) 0.1701(2) 0.0305(8) Uani 1 1 d . . .
H18 H 0.9192 0.0154 0.1140 0.037 Uiso 1 1 calc R . .
C19 C 0.92472(11) -0.0804(4) 0.22252(18) 0.0274(7) Uani 1 1 d . . .
H19 H 0.9187 -0.1989 0.2018 0.033 Uiso 1 1 calc R . .
C20 C 0.93385(8) 0.3605(3) 0.14590(15) 0.0298(8) Uani 1 1 d D . .
C21 C 0.81179(11) 1.2834(4) 0.29732(19) 0.0266(7) Uani 1 1 d . . .
C22 C 0.81303(11) 1.1370(4) 0.34591(19) 0.0271(7) Uani 1 1 d . . .
H22 H 0.8086 1.0226 0.3194 0.033 Uiso 1 1 calc R . .
C23 C 0.82001(11) 1.1574(4) 0.42518(18) 0.0256(7) Uani 1 1 d . . .
H23 H 0.8256 1.2730 0.4501 0.031 Uiso 1 1 calc R . .
C24 C 0.82000(11) 1.0179(4) 0.47833(18) 0.0248(7) Uani 1 1 d . . .
C25 C 0.82578(11) 1.0597(4) 0.56053(18) 0.0287(7) Uani 1 1 d . . .
H25 H 0.8302 1.1781 0.5818 0.034 Uiso 1 1 calc R . .
C26 C 0.82526(11) 0.9315(4) 0.61238(18) 0.0295(7) Uani 1 1 d . . .
H26 H 0.8290 0.9618 0.6686 0.035 Uiso 1 1 calc R . .
C27 C 0.81923(11) 0.7594(4) 0.58110(18) 0.0260(7) Uani 1 1 d . C .
C28 C 0.81347(11) 0.7155(4) 0.49918(19) 0.0299(8) Uani 1 1 d . . .
H28 H 0.8090 0.5971 0.4780 0.036 Uiso 1 1 calc R . .
C29 C 0.81420(12) 0.8432(4) 0.44844(19) 0.0285(7) Uani 1 1 d . . .
H29 H 0.8107 0.8121 0.3922 0.034 Uiso 1 1 calc R . .
C30 C 0.81885(9) 0.6167(4) 0.63472(16) 0.0300(8) Uani 1 1 d D . .
C31 C 0.80424(11) -0.3306(4) 0.17215(19) 0.0268(7) Uani 1 1 d . . .
C32 C 0.80494(11) -0.1850(4) 0.12358(18) 0.0259(7) Uani 1 1 d . . .
H32 H 0.8100 -0.0707 0.1501 0.031 Uiso 1 1 calc R . .
C33 C 0.79884(11) -0.2047(4) 0.04453(18) 0.0253(7) Uani 1 1 d . . .
H33 H 0.7914 -0.3199 0.0199 0.030 Uiso 1 1 calc R . .
C34 C 0.80222(11) -0.0684(4) -0.00914(19) 0.0262(7) Uani 1 1 d . . .
C35 C 0.81412(11) 0.1060(4) 0.01857(18) 0.0270(7) Uani 1 1 d . . .
H35 H 0.8197 0.1402 0.0744 0.032 Uiso 1 1 calc R . .
C36 C 0.81786(11) 0.2299(4) -0.03504(18) 0.0281(7) Uani 1 1 d . . .
H36 H 0.8262 0.3484 -0.0158 0.034 Uiso 1 1 calc R . .
C37 C 0.80952(11) 0.1812(4) -0.11610(18) 0.0264(7) Uani 1 1 d . D .
C38 C 0.79718(12) 0.0082(4) -0.14452(19) 0.0314(8) Uani 1 1 d . . .
H38 H 0.7912 -0.0252 -0.2004 0.038 Uiso 1 1 calc R . .
C39 C 0.79371(12) -0.1149(4) -0.09125(19) 0.0313(8) Uani 1 1 d . . .
H39 H 0.7854 -0.2331 -0.1109 0.038 Uiso 1 1 calc R . .
C40 C 0.81394(12) 0.3107(4) -0.1754(2) 0.0300(8) Uani 1 1 d . . .
C41 C 0.70216(11) 1.3143(4) 0.39548(18) 0.0251(7) Uani 1 1 d . . .
C42 C 0.69895(11) 1.1659(4) 0.44343(19) 0.0268(7) Uani 1 1 d . . .
H42 H 0.6984 1.0520 0.4171 0.032 Uiso 1 1 calc R . .
C43 C 0.69686(11) 1.1862(4) 0.52187(18) 0.0249(7) Uani 1 1 d . . .
H43 H 0.6987 1.3023 0.5462 0.030 Uiso 1 1 calc R . .
C44 C 0.69204(11) 1.0497(4) 0.57573(18) 0.0260(7) Uani 1 1 d . . .
C45 C 0.68973(12) 1.0971(4) 0.65636(18) 0.0291(7) Uani 1 1 d . . .
H45 H 0.6911 1.2165 0.6755 0.035 Uiso 1 1 calc R . .
C46 C 0.68540(12) 0.9739(4) 0.71000(19) 0.0308(8) Uani 1 1 d . . .
H46 H 0.6838 1.0083 0.7653 0.037 Uiso 1 1 calc R . .
C47 C 0.68351(11) 0.7996(4) 0.68176(18) 0.0258(7) Uani 1 1 d . E .
C48 C 0.68551(11) 0.7494(4) 0.60137(19) 0.0288(7) Uani 1 1 d . . .
H48 H 0.6838 0.6298 0.5823 0.035 Uiso 1 1 calc R . .
C49 C 0.68999(11) 0.8738(4) 0.54866(19) 0.0291(7) Uani 1 1 d . . .
H49 H 0.6917 0.8391 0.4934 0.035 Uiso 1 1 calc R . .
C50 C 0.67946(12) 0.6647(4) 0.73903(19) 0.0301(8) Uani 1 1 d . . .
C51 C 0.69937(11) -0.2957(4) 0.2731(2) 0.0267(7) Uani 1 1 d . . .
C52 C 0.69658(11) -0.1485(4) 0.22467(18) 0.0252(7) Uani 1 1 d . . .
H52 H 0.7028 -0.0341 0.2508 0.030 Uiso 1 1 calc R . .
C53 C 0.68566(11) -0.1696(4) 0.14583(19) 0.0262(7) Uani 1 1 d . . .
H53 H 0.6790 -0.2856 0.1218 0.031 Uiso 1 1 calc R . .
C54 C 0.68281(11) -0.0334(4) 0.09224(18) 0.0246(7) Uani 1 1 d . . .
C55 C 0.69453(11) 0.1425(4) 0.11971(18) 0.0274(7) Uani 1 1 d . . .
H55 H 0.7038 0.1761 0.1749 0.033 Uiso 1 1 calc R . .
C56 C 0.69258(11) 0.2666(4) 0.06680(18) 0.0276(7) Uani 1 1 d . . .
H56 H 0.7008 0.3852 0.0857 0.033 Uiso 1 1 calc R . .
C57 C 0.67870(11) 0.2192(4) -0.01374(18) 0.0249(7) Uani 1 1 d . F .
C58 C 0.66667(12) 0.0475(4) -0.04186(19) 0.0285(7) Uani 1 1 d . . .
H58 H 0.6570 0.0151 -0.0970 0.034 Uiso 1 1 calc R . .
C59 C 0.66882(12) -0.0776(4) 0.01119(19) 0.0294(7) Uani 1 1 d . . .
H59 H 0.6606 -0.1960 -0.0082 0.035 Uiso 1 1 calc R . .
C60 C 0.67760(12) 0.3581(4) -0.06944(19) 0.0279(7) Uani 1 1 d . . .
C61 C 0.55088(11) -0.3456(4) 0.89000(18) 0.0231(7) Uani 1 1 d . . .
C62 C 0.55110(11) -0.1998(4) 0.84133(18) 0.0250(7) Uani 1 1 d . . .
H62 H 0.5530 -0.0852 0.8674 0.030 Uiso 1 1 calc R . .
C63 C 0.54867(11) -0.2228(4) 0.76152(18) 0.0250(7) Uani 1 1 d . . .
H63 H 0.5448 -0.3393 0.7374 0.030 Uiso 1 1 calc R . .
C64 C 0.55141(11) -0.0874(4) 0.70728(18) 0.0253(7) Uani 1 1 d . . .
C65 C 0.55445(11) 0.0894(4) 0.73359(18) 0.0274(7) Uani 1 1 d . . .
H65 H 0.5537 0.1258 0.7889 0.033 Uiso 1 1 calc R . .
C66 C 0.55849(11) 0.2116(4) 0.68004(18) 0.0280(7) Uani 1 1 d . . .
H66 H 0.5607 0.3316 0.6984 0.034 Uiso 1 1 calc R . .
C67 C 0.55931(11) 0.1584(4) 0.59888(19) 0.0267(7) Uani 1 1 d . G .
C68 C 0.55583(12) -0.0157(4) 0.5716(2) 0.0334(8) Uani 1 1 d . . .
H68 H 0.5562 -0.0516 0.5162 0.040 Uiso 1 1 calc R . .
C69 C 0.55181(12) -0.1379(4) 0.62606(19) 0.0321(8) Uani 1 1 d . . .
H69 H 0.5493 -0.2578 0.6074 0.039 Uiso 1 1 calc R . .
C70 C 0.56358(12) 0.2927(4) 0.5408(2) 0.0310(8) Uani 1 1 d . . .
C71 C 0.55576(11) 1.2660(4) 0.01470(19) 0.0247(7) Uani 1 1 d . . .
C72 C 0.55791(11) 1.1190(4) 0.06280(18) 0.0255(7) Uani 1 1 d . . .
H72 H 0.5513 1.0049 0.0365 0.031 Uiso 1 1 calc R . .
C73 C 0.56879(11) 1.1390(4) 0.14168(18) 0.0244(7) Uani 1 1 d . . .
H73 H 0.5758 1.2545 0.1662 0.029 Uiso 1 1 calc R . .
C74 C 0.57098(11) 1.0008(4) 0.19441(18) 0.0236(7) Uani 1 1 d . . .
C75 C 0.58380(11) 1.0430(4) 0.27550(18) 0.0267(7) Uani 1 1 d . . .
H75 H 0.5913 1.1612 0.2958 0.032 Uiso 1 1 calc R . .
C76 C 0.58584(11) 0.9158(4) 0.32770(18) 0.0265(7) Uani 1 1 d . . .
H76 H 0.5945 0.9470 0.3832 0.032 Uiso 1 1 calc R . .
C77 C 0.57521(11) 0.7432(4) 0.29822(18) 0.0237(7) Uani 1 1 d . . .
C78 C 0.56282(11) 0.6992(4) 0.21709(18) 0.0270(7) Uani 1 1 d . . .
H78 H 0.5556 0.5809 0.1968 0.032 Uiso 1 1 calc R . .
C79 C 0.56088(11) 0.8255(4) 0.16556(18) 0.0252(7) Uani 1 1 d . . .
H79 H 0.5526 0.7935 0.1100 0.030 Uiso 1 1 calc R . .
C80 C 0.57624(7) 0.6018(3) 0.35164(14) 0.0262(7) Uani 1 1 d D . .
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'
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
C1 O2 H2 109.5 . . ?
C11 O4 H4 109.5 . . ?
C21 O6 H6 109.5 . . ?
C31 O8 H8 109.5 . . ?
C41 O10 H10 109.5 . . ?
C51 O12 H12 109.5 . . ?
C61 O14 H14 109.5 . . ?
C71 O16 H16 109.5 . . ?
O1 C1 O2 123.2(3) . . ?
O1 C1 C2 120.9(3) . . ?
O2 C1 C2 115.9(3) . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
C2 C3 C4 126.7(3) . . ?
C2 C3 H3 116.7 . . ?
C4 C3 H3 116.7 . . ?
C5 C4 C9 119.0(3) . . ?
C5 C4 C3 118.4(3) . . ?
C9 C4 C3 122.6(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 C10 118.2(3) . . ?
C8 C7 C10 121.0(3) . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C8 C9 C4 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
F1A C10 F3A 107.1(3) . . ?
F2B C10 F3B 100.9(12) . . ?
F2C C10 F3C 109.1(8) . . ?
F2C C10 F1C 105.9(10) . . ?
F3C C10 F1C 103.3(9) . . ?
F2B C10 F1B 107.0(9) . . ?
F3B C10 F1B 107.0(8) . . ?
F1A C10 F2A 105.9(4) . . ?
F3A C10 F2A 108.5(4) . . ?
F2C C10 C7 116.1(8) . . ?
F2B C10 C7 117.5(10) . . ?
F1A C10 C7 112.2(3) . . ?
F3A C10 C7 112.3(3) . . ?
F3B C10 C7 110.5(7) . . ?
F3C C10 C7 112.3(6) . . ?
F1C C10 C7 109.1(7) . . ?
F1B C10 C7 112.8(6) . . ?
F2A C10 C7 110.5(4) . . ?
O3 C11 O4 123.3(3) . . ?
O3 C11 C12 121.2(3) . . ?
O4 C11 C12 115.6(3) . . ?
C13 C12 C11 123.2(3) . . ?
C13 C12 H12A 118.4 . . ?
C11 C12 H12A 118.4 . . ?
C12 C13 C14 126.5(3) . . ?
C12 C13 H13 116.7 . . ?
C14 C13 H13 116.7 . . ?
C19 C14 C15 118.8(3) . . ?
C19 C14 C13 119.1(3) . . ?
C15 C14 C13 122.1(3) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 C20 121.2(3) . . ?
C16 C17 C20 118.9(3) . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 121.1(3) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
F4C C20 F6C 110.6(18) . . ?
F4A C20 F5A 110.3(8) . . ?
F4A C20 F6A 106.3(9) . . ?
F5A C20 F6A 106.9(3) . . ?
F4B C20 F5B 107.6(14) . . ?
F4B C20 F6B 101.6(19) . . ?
F5B C20 F6B 108.2(8) . . ?
F4C C20 F5C 92(2) . . ?
F6C C20 F5C 107.3(8) . . ?
F4A C20 C17 108.0(7) . . ?
F4B C20 C17 115.4(17) . . ?
F4C C20 C17 121.1(13) . . ?
F6C C20 C17 115.8(8) . . ?
F5A C20 C17 112.2(3) . . ?
F6A C20 C17 112.9(3) . . ?
F5B C20 C17 114.9(8) . . ?
F6B C20 C17 108.1(8) . . ?
F5C C20 C17 106.2(7) . . ?
O5 C21 O6 123.3(3) . . ?
O5 C21 C22 120.9(3) . . ?
O6 C21 C22 115.8(3) . . ?
C23 C22 C21 122.9(3) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C22 C23 C24 126.3(3) . . ?
C22 C23 H23 116.9 . . ?
C24 C23 H23 116.9 . . ?
C25 C24 C29 118.4(3) . . ?
C25 C24 C23 119.7(3) . . ?
C29 C24 C23 121.9(3) . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 C30 121.1(3) . . ?
C28 C27 C30 118.6(3) . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 120.9(3) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
F7A C30 F9A 111.5(19) . . ?
F7B C30 F9B 102(2) . . ?
F7B C30 F8B 106(4) . . ?
F9B C30 F8B 104(3) . . ?
F7A C30 F8A 106(3) . . ?
F9A C30 F8A 108(2) . . ?
F7A C30 C27 109.6(15) . . ?
F9A C30 C27 109.4(13) . . ?
F7B C30 C27 115.4(19) . . ?
F9B C30 C27 118.1(17) . . ?
F8B C30 C27 110(4) . . ?
F8A C30 C27 112(3) . . ?
O7 C31 O8 122.8(3) . . ?
O7 C31 C32 121.8(3) . . ?
O8 C31 C32 115.5(3) . . ?
C33 C32 C31 123.2(3) . . ?
C33 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
C32 C33 C34 127.2(3) . . ?
C32 C33 H33 116.4 . . ?
C34 C33 H33 116.4 . . ?
C39 C34 C35 118.7(3) . . ?
C39 C34 C33 118.6(3) . . ?
C35 C34 C33 122.7(3) . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.2(3) . . ?
C36 C37 C40 121.4(3) . . ?
C38 C37 C40 118.4(3) . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C34 121.0(3) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
F10B C40 F12B 107(2) . . ?
F10B C40 F11B 106.9(13) . . ?
F12B C40 F11B 102(2) . . ?
F11A C40 F12A 108.6(15) . . ?
F11A C40 F10A 106.3(8) . . ?
F12A C40 F10A 105.5(13) . . ?
F10B C40 C37 113.7(12) . . ?
F12B C40 C37 113(2) . . ?
F11B C40 C37 113.3(12) . . ?
F11A C40 C37 111.2(7) . . ?
F12A C40 C37 112.4(13) . . ?
F10A C40 C37 112.6(7) . . ?
O9 C41 O10 123.2(3) . . ?
O9 C41 C42 121.6(3) . . ?
O10 C41 C42 115.2(3) . . ?
C43 C42 C41 122.2(3) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 C44 127.4(3) . . ?
C42 C43 H43 116.3 . . ?
C44 C43 H43 116.3 . . ?
C45 C44 C49 118.6(3) . . ?
C45 C44 C43 118.8(3) . . ?
C49 C44 C43 122.5(3) . . ?
C44 C45 C46 121.4(3) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C47 119.0(3) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 C50 119.7(3) . . ?
C46 C47 C50 119.8(3) . . ?
C47 C48 C49 119.7(3) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C44 120.7(3) . . ?
C48 C49 H49 119.6 . . ?
C44 C49 H49 119.6 . . ?
F15B C50 F13B 110.6(7) . . ?
F15C C50 F13C 106.8(8) . . ?
F15C C50 F14C 111.9(6) . . ?
F13C C50 F14C 101.4(7) . . ?
F14A C50 F13A 107.3(4) . . ?
F15B C50 F14B 102.3(8) . . ?
F13B C50 F14B 105.6(6) . . ?
F14A C50 F15A 106.5(4) . . ?
F13A C50 F15A 104.0(4) . . ?
F14B C50 F15A 89.5(5) . . ?
F15C C50 C47 114.9(6) . . ?
F15B C50 C47 114.3(7) . . ?
F13B C50 C47 114.5(5) . . ?
F13C C50 C47 109.9(6) . . ?
F14A C50 C47 113.6(3) . . ?
F14C C50 C47 111.0(4) . . ?
F13A C50 C47 112.0(4) . . ?
F14B C50 C47 108.4(5) . . ?
F15A C50 C47 112.8(5) . . ?
O11 C51 O12 123.8(3) . . ?
O11 C51 C52 121.3(3) . . ?
O12 C51 C52 114.8(3) . . ?
C53 C52 C51 122.6(3) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C52 C53 C54 127.0(3) . . ?
C52 C53 H53 116.5 . . ?
C54 C53 H53 116.5 . . ?
C59 C54 C55 118.3(3) . . ?
C59 C54 C53 119.7(3) . . ?
C55 C54 C53 122.0(3) . . ?
C56 C55 C54 120.2(3) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 120.3(3) . . ?
C58 C57 C60 120.9(3) . . ?
C56 C57 C60 118.7(3) . . ?
C57 C58 C59 119.3(3) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C58 C59 C54 121.4(3) . . ?
C58 C59 H59 119.3 . . ?
C54 C59 H59 119.3 . . ?
F16B C60 F18B 105(2) . . ?
F16B C60 F17B 105(2) . . ?
F18B C60 F17B 106.4(18) . . ?
F17A C60 F18A 107.7(13) . . ?
F17A C60 F16A 106.0(14) . . ?
F18A C60 F16A 105.4(14) . . ?
F16B C60 C57 113.0(14) . . ?
F18B C60 C57 110.5(18) . . ?
F17B C60 C57 116.0(19) . . ?
F17A C60 C57 111.6(12) . . ?
F18A C60 C57 113.7(12) . . ?
F16A C60 C57 112.0(9) . . ?
O13 C61 O14 123.1(3) . . ?
O13 C61 C62 121.7(3) . . ?
O14 C61 C62 115.2(3) . . ?
C63 C62 C61 122.1(3) . . ?
C63 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C62 C63 C64 126.8(3) . . ?
C62 C63 H63 116.6 . . ?
C64 C63 H63 116.6 . . ?
C69 C64 C65 118.8(3) . . ?
C69 C64 C63 118.1(3) . . ?
C65 C64 C63 123.1(3) . . ?
C66 C65 C64 120.6(3) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 119.7(3) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C68 C67 C66 120.5(3) . . ?
C68 C67 C70 120.1(3) . . ?
C66 C67 C70 119.4(3) . . ?
C67 C68 C69 119.3(3) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C64 C69 C68 121.0(3) . . ?
C64 C69 H69 119.5 . . ?
C68 C69 H69 119.5 . . ?
F19B C70 F20B 108.1(10) . . ?
F20C C70 F19C 111.7(14) . . ?
F21A C70 F20A 107.5(4) . . ?
F20C C70 F21C 111.4(9) . . ?
F19C C70 F21C 98.0(10) . . ?
F19B C70 F21B 107.2(6) . . ?
F20B C70 F21B 103.9(8) . . ?
F21A C70 F19A 106.4(4) . . ?
F20A C70 F19A 104.8(5) . . ?
F20C C70 C67 115.6(9) . . ?
F19B C70 C67 115.2(6) . . ?
F21A C70 C67 113.3(3) . . ?
F20B C70 C67 112.1(9) . . ?
F19C C70 C67 106.0(10) . . ?
F20A C70 C67 113.1(5) . . ?
F21C C70 C67 112.6(6) . . ?
F21B C70 C67 109.6(5) . . ?
F19A C70 C67 111.2(4) . . ?
O15 C71 O16 123.0(3) . . ?
O15 C71 C72 121.1(3) . . ?
O16 C71 C72 116.0(3) . . ?
C73 C72 C71 122.8(3) . . ?
C73 C72 H72 118.6 . . ?
C71 C72 H72 118.6 . . ?
C72 C73 C74 126.5(3) . . ?
C72 C73 H73 116.8 . . ?
C74 C73 H73 116.8 . . ?
C75 C74 C79 118.4(3) . . ?
C75 C74 C73 119.5(3) . . ?
C79 C74 C73 122.2(3) . . ?
C74 C75 C76 121.2(3) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C77 C76 C75 119.6(3) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C76 C77 C78 119.7(3) . . ?
C76 C77 C80 121.8(3) . . ?
C78 C77 C80 118.5(3) . . ?
C79 C78 C77 120.6(3) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C78 C79 C74 120.5(3) . . ?
C78 C79 H79 119.7 . . ?
C74 C79 H79 119.7 . . ?
F22 C80 F23 106.9(2) . . ?
F22 C80 F24 106.3(2) . . ?
F23 C80 F24 105.3(2) . . ?
F22 C80 C77 113.1(2) . . ?
F23 C80 C77 112.4(2) . . ?
F24 C80 C77 112.3(2) . . ?
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
F1A C10 1.337(7) . ?
F1B C10 1.369(19) . ?
F1C C10 1.359(19) . ?
F2A C10 1.395(12) . ?
F2B C10 1.28(3) . ?
F2C C10 1.252(18) . ?
F3A C10 1.342(7) . ?
F3B C10 1.343(18) . ?
F3C C10 1.356(16) . ?
F4A C20 1.345(3) . ?
F4B C20 1.346(3) . ?
F4C C20 1.347(3) . ?
F5A C20 1.347(2) . ?
F5B C20 1.348(3) . ?
F5C C20 1.349(3) . ?
F6A C20 1.347(2) . ?
F6B C20 1.348(3) . ?
F6C C20 1.347(3) . ?
F7A C30 1.344(3) . ?
F7B C30 1.344(3) . ?
F8A C30 1.345(3) . ?
F8B C30 1.345(3) . ?
F9A C30 1.344(3) . ?
F9B C30 1.344(3) . ?
F10A C40 1.414(14) . ?
F10B C40 1.22(2) . ?
F11A C40 1.390(16) . ?
F11B C40 1.27(3) . ?
F12A C40 1.41(3) . ?
F12B C40 1.23(5) . ?
F13A C50 1.375(8) . ?
F13B C50 1.294(11) . ?
F13C C50 1.334(15) . ?
F14A C50 1.335(6) . ?
F14B C50 1.375(11) . ?
F14C C50 1.357(10) . ?
F15A C50 1.407(11) . ?
F15B C50 1.293(18) . ?
F15C C50 1.274(14) . ?
F16A C60 1.429(18) . ?
F16B C60 1.22(3) . ?
F17A C60 1.38(3) . ?
F17B C60 1.28(5) . ?
F18A C60 1.39(3) . ?
F18B C60 1.28(4) . ?
F19A C70 1.383(9) . ?
F19B C70 1.268(14) . ?
F19C C70 1.37(3) . ?
F20A C70 1.373(12) . ?
F20B C70 1.35(2) . ?
F20C C70 1.26(2) . ?
F21A C70 1.325(7) . ?
F21B C70 1.378(12) . ?
F21C C70 1.377(16) . ?
F22 C80 1.337(2) . ?
F23 C80 1.337(2) . ?
F24 C80 1.341(2) . ?
O1 C1 1.234(4) . ?
O2 C1 1.308(4) . ?
O2 H2 0.8400 . ?
O3 C11 1.233(4) . ?
O4 C11 1.303(4) . ?
O4 H4 0.8400 . ?
O5 C21 1.235(4) . ?
O6 C21 1.307(4) . ?
O6 H6 0.8400 . ?
O7 C31 1.241(4) . ?
O8 C31 1.314(4) . ?
O8 H8 0.8400 . ?
O9 C41 1.230(4) . ?
O10 C41 1.313(4) . ?
O10 H10 0.8400 . ?
O11 C51 1.230(4) . ?
O12 C51 1.317(4) . ?
O12 H12 0.8400 . ?
O13 C61 1.229(3) . ?
O14 C61 1.315(4) . ?
O14 H14 0.8400 . ?
O15 C71 1.238(4) . ?
O16 C71 1.309(4) . ?
O16 H16 0.8400 . ?
C1 C2 1.472(4) . ?
C2 C3 1.332(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.470(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C9 1.397(4) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(4) . ?
C7 C10 1.508(4) . ?
C8 C9 1.389(4) . ?
C8 H8A 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.472(4) . ?
C12 C13 1.331(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.472(4) . ?
C13 H13 0.9500 . ?
C14 C19 1.378(4) . ?
C14 C15 1.403(4) . ?
C15 C16 1.368(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.381(4) . ?
C17 C20 1.501(4) . ?
C18 C19 1.392(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.469(4) . ?
C22 C23 1.327(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.475(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 C29 1.394(4) . ?
C25 C26 1.391(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(4) . ?
C27 C30 1.500(4) . ?
C28 C29 1.374(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C32 1.462(4) . ?
C32 C33 1.323(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.463(4) . ?
C33 H33 0.9500 . ?
C34 C39 1.392(4) . ?
C34 C35 1.395(4) . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(4) . ?
C37 C40 1.493(4) . ?
C38 C39 1.380(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.475(4) . ?
C42 C43 1.323(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.470(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(4) . ?
C44 C49 1.394(4) . ?
C45 C46 1.387(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(4) . ?
C47 C50 1.500(4) . ?
C48 C49 1.383(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C51 C52 1.474(4) . ?
C52 C53 1.331(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.462(4) . ?
C53 H53 0.9500 . ?
C54 C59 1.392(4) . ?
C54 C55 1.405(4) . ?
C55 C56 1.380(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(4) . ?
C57 C60 1.501(4) . ?
C58 C59 1.388(4) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 C62 1.465(4) . ?
C62 C63 1.336(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.464(4) . ?
C63 H63 0.9500 . ?
C64 C69 1.388(4) . ?
C64 C65 1.398(4) . ?
C65 C66 1.379(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.393(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.380(4) . ?
C67 C70 1.506(4) . ?
C68 C69 1.391(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C71 C72 1.469(4) . ?
C72 C73 1.331(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.464(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.385(4) . ?
C74 C79 1.401(4) . ?
C75 C76 1.391(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.385(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.385(4) . ?
C77 C80 1.490(4) . ?
C78 C79 1.376(4) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
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
O2 H2 O3 0.84 1.84 2.665(3) 167.7 1_575
O4 H4 O1 0.84 1.79 2.622(3) 173.0 1_535
O6 H6 O7 0.84 1.79 2.626(3) 173.2 1_575
O8 H8 O5 0.84 1.83 2.659(3) 169.5 1_535
O10 H10 O11 0.84 1.81 2.649(3) 171.9 1_575
O12 H12 O9 0.84 1.80 2.640(3) 174.6 1_535
O14 H14 O15 0.84 1.81 2.649(3) 173.6 1_536
O16 H16 O13 0.84 1.81 2.649(3) 173.1 1_574
