#------------------------------------------------------------------------------
#$Date: 2019-11-26 03:11:26 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132503.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_4132503
loop_
_publ_author_name
'Bedi, Anjan'
'Shimon, Linda J. W.'
'Gidron, Ori'
_publ_section_title
;
 Helically Locked Tethered Twistacenes.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8086
_journal_page_last               8090
_journal_paper_doi               10.1021/jacs.8b04447
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C45 H26 F12 O2'
_chemical_formula_sum            'C45 H26 F12 O2'
_chemical_formula_weight         826.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                68.563(2)
_cell_angle_beta                 79.735(2)
_cell_angle_gamma                87.455(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9854(11)
_cell_length_b                   13.2220(16)
_cell_length_c                   16.513(2)
_cell_measurement_reflns_used    8463
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.955
_cell_measurement_theta_min      2.484
_cell_volume                     1796.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19287
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.9366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2.05'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         7628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.8942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                6608
_reflns_number_total             7628
_reflns_threshold_expression     >2sigma(I)
_iucr_refine_instructions_details
;
TITL OriGi14M in P-1 
CELL 0.71073   8.9854  13.2220  16.5134  68.563  79.735  87.455 
ZERR    2.00   0.0011   0.0016   0.0020   0.002   0.002   0.002 
LATT 1 
SFAC C  H  O  F  
UNIT 90 52 4 24 
OMIT 0 0 1 
OMIT 0 1 0 
OMIT 1 0 0 
OMIT   0.00  54.00
L.S. 10
ACTA
BOND $H 
FMAP 2
PLAN 5
SIZE .49 .31 .22 
WGHT  0.050900  0.956100 
FVAR  0.483710
TEMP -150 
MOLE 1
C1     1   0.491175  0.872146  0.329196 11.000000  0.019270  0.017450 = 
           0.018680 -0.004130 -0.006410 -0.001280
C2     1   0.437330  0.956151  0.358540 11.000000  0.018870  0.019660 = 
           0.016280 -0.004920 -0.005220 -0.000210
C3     1   0.292886  0.951504  0.415925 11.000000  0.020310  0.020610 = 
           0.017540 -0.003820 -0.004040  0.000490
C4     1   0.268671  1.022396  0.459459 11.000000  0.022770  0.027490 = 
           0.021150 -0.008720 -0.002540  0.001760
AFIX 43
H4     2   0.177335  1.016602  0.500161 11.000000 -1.200000
AFIX 0
C5     1   0.377234  1.104599  0.445126 11.000000  0.029140  0.026230 = 
           0.025090 -0.014410 -0.006330  0.003020
AFIX 43
H5     2   0.364303  1.146974  0.481460 11.000000 -1.200000
AFIX 0
C6     1   0.499700  1.122958  0.379594 11.000000  0.026290  0.018870 = 
           0.024200 -0.007670 -0.006360 -0.001000
AFIX 43
H6     2   0.565754  1.183221  0.366205 11.000000 -1.200000
AFIX 0
C7     1   0.530173  1.052629  0.330631 11.000000  0.020870  0.018910 = 
           0.020520 -0.006050 -0.007210  0.001050
C8     1   0.645431  1.075119  0.256177 11.000000  0.019260  0.018190 = 
           0.021090 -0.004410 -0.006400 -0.000840
C9     1   0.679573  0.998774  0.214748 11.000000  0.016780  0.020130 = 
           0.020090 -0.005980 -0.004960 -0.000500
C10    1   0.775191  1.022037  0.129193 11.000000  0.017410  0.023280 = 
           0.022660 -0.007730 -0.003430 -0.003710
C11    1   0.829764  0.938019  0.104217 11.000000  0.021340  0.028460 = 
           0.022110 -0.010540  0.001110 -0.003080
AFIX 43
H11    2   0.897352  0.953218  0.049738 11.000000 -1.200000
AFIX 0
C12    1   0.788171  0.828659  0.157487 11.000000  0.022210  0.024270 = 
           0.030780 -0.014060 -0.001980  0.000920
AFIX 43
H12    2   0.836461  0.771086  0.142271 11.000000 -1.200000
AFIX 0
C13    1   0.679062  0.806397  0.230361 11.000000  0.020310  0.018440 = 
           0.026560 -0.006730 -0.004030 -0.001810
AFIX 43
H13    2   0.644299  0.733488  0.262568 11.000000 -1.200000
AFIX 0
C14    1   0.615671  0.890998  0.259378 11.000000  0.018960  0.019060 = 
           0.018770 -0.006160 -0.006050 -0.000020
C15    1   0.160864  0.885245  0.417909 11.000000  0.018260  0.021680 = 
           0.029140 -0.009990 -0.002410  0.001330
C16    1   0.111884  0.897650  0.338554 11.000000  0.019410  0.025620 = 
           0.031190 -0.011680 -0.003860  0.000860
C17    1  -0.022094  0.846851  0.340142 11.000000  0.021120  0.037370 = 
           0.041210 -0.020260 -0.008290  0.000880
AFIX 43
H17    2  -0.057406  0.858478  0.286595 11.000000 -1.200000
AFIX 0
C18    1  -0.103421  0.779558  0.419752 11.000000  0.019310  0.034450 = 
           0.053110 -0.019360 -0.002440 -0.004670
AFIX 43
H18    2  -0.193107  0.743586  0.420448 11.000000 -1.200000
AFIX 0
C19    1  -0.055314  0.764274  0.498141 11.000000  0.024630  0.028880 = 
           0.041710 -0.008660  0.003790 -0.003200
AFIX 43
H19    2  -0.110724  0.717248  0.552604 11.000000 -1.200000
AFIX 0
C20    1   0.075170  0.818377  0.496737 11.000000  0.022690  0.026210 = 
           0.030290 -0.008440 -0.001060  0.000930
AFIX 43
H20    2   0.106332  0.809355  0.550954 11.000000 -1.200000
AFIX 0
C21    1   0.783528  1.135000  0.062285 11.000000  0.029140  0.022570 = 
           0.017980 -0.007490 -0.000260 -0.002700
C22    1   0.652522  1.171722  0.025603 11.000000  0.032690  0.028540 = 
           0.022320 -0.010960 -0.002430 -0.001340
C23    1   0.645475  1.276517 -0.033679 11.000000  0.048300  0.033620 = 
           0.026640 -0.008660 -0.011580  0.007050
AFIX 43
H23    2   0.555817  1.300707 -0.057380 11.000000 -1.200000
AFIX 0
C24    1   0.770279  1.346466 -0.058512 11.000000  0.062620  0.025370 = 
           0.024400 -0.000800 -0.004550 -0.001160
AFIX 43
H24    2   0.764700  1.419458 -0.097604 11.000000 -1.200000
AFIX 0
C25    1   0.902922  1.309915 -0.026338 11.000000  0.046650  0.028510 = 
           0.026540 -0.005280  0.005130 -0.011690
AFIX 43
H25    2   0.989333  1.357025 -0.045373 11.000000 -1.200000
AFIX 0
C26    1   0.909754  1.205109  0.033363 11.000000  0.030240  0.028450 = 
           0.022910 -0.007910  0.000960 -0.005530
AFIX 43
H26    2   1.001152  1.180557  0.054911 11.000000 -1.200000
AFIX 0
C27    1   0.172579  0.966493  0.179459 11.000000  0.029650  0.042060 = 
           0.029020 -0.012890 -0.011680 -0.000470
AFIX 23
H27A   2   0.098337  1.023696  0.158976 11.000000 -1.200000
H27B   2   0.129618  0.896147  0.184951 11.000000 -1.200000
AFIX 0
C28    1   0.319185  0.992423  0.114257 11.000000  0.033560  0.037580 = 
           0.027190 -0.013530 -0.009930  0.001120
AFIX 23
H28A   2   0.298925  0.991756  0.057455 11.000000 -1.200000
H28B   2   0.390220  0.933274  0.136010 11.000000 -1.200000
AFIX 0
C29    1   0.397641  1.099546  0.096262 11.000000  0.029160  0.035440 = 
           0.026810 -0.011270 -0.007080  0.004150
AFIX 23
H29A   2   0.338334  1.161593  0.064338 11.000000 -1.200000
H29B   2   0.412075  1.106520  0.152060 11.000000 -1.200000
AFIX 0
C30    1   0.417996  0.762188  0.373972 11.000000  0.017220  0.017940 = 
           0.023470 -0.008200 -0.001310  0.000450
C31    1   0.343725  0.714466  0.329408 11.000000  0.024680  0.022550 = 
           0.022670 -0.008570 -0.002430 -0.001960
AFIX 43
H31    2   0.346816  0.749196  0.267576 11.000000 -1.200000
AFIX 0
C32    1   0.265219  0.616410  0.374912 11.000000  0.031080  0.025050 = 
           0.030410 -0.012140 -0.001470 -0.006330
C33    1   0.262408  0.562841  0.464482 11.000000  0.033260  0.019840 = 
           0.031380 -0.007330  0.002170 -0.006910
AFIX 43
H33    2   0.208417  0.495705  0.495346 11.000000 -1.200000
AFIX 0
C34    1   0.339705  0.608851  0.508309 11.000000  0.029480  0.020380 = 
           0.023510 -0.006750 -0.000150  0.002050
C35    1   0.416500  0.707818  0.463663 11.000000  0.021530  0.019450 = 
           0.023820 -0.008390 -0.004370  0.001630
AFIX 43
H35    2   0.468478  0.738608  0.494750 11.000000 -1.200000
AFIX 0
C36    1   0.182083  0.568886  0.325437 11.000000  0.053150  0.035340 = 
           0.042010 -0.015720 -0.010220 -0.014220
C37    1   0.332779  0.556128  0.605805 11.000000  0.041780  0.025310 = 
           0.026820 -0.004540 -0.001230  0.000840
C38    1   0.732578  1.179902  0.225346 11.000000  0.026060  0.018940 = 
           0.018140 -0.007120 -0.001230 -0.003940
C39    1   0.663964  1.278705  0.186131 11.000000  0.028150  0.021940 = 
           0.023540 -0.007020 -0.003820 -0.001270
AFIX 43
H39    2   0.561908  1.279333  0.177888 11.000000 -1.200000
AFIX 0
C40    1   0.744770  1.375484  0.159364 11.000000  0.036990  0.020370 = 
           0.026130 -0.005740 -0.002580 -0.001720
C41    1   0.893806  1.376458  0.171596 11.000000  0.036860  0.020350 = 
           0.026620 -0.007510  0.000150 -0.009740
AFIX 43
H41    2   0.948844  1.443185  0.152596 11.000000 -1.200000
AFIX 0
C42    1   0.960820  1.278939  0.211807 11.000000  0.029440  0.024700 = 
           0.020340 -0.009960 -0.000180 -0.006900
C43    1   0.880805  1.181116  0.238926 11.000000  0.027820  0.019780 = 
           0.018670 -0.006840 -0.002190 -0.002360
AFIX 43
H43    2   0.927697  1.114680  0.266911 11.000000 -1.200000
AFIX 0
C44    1   0.672622  1.482051  0.116740 11.000000  0.049670  0.020420 = 
           0.044200 -0.002660 -0.009680 -0.002240
C45    1   1.121964  1.279735  0.225397 11.000000  0.031830  0.028450 = 
           0.034190 -0.011740 -0.003430 -0.008320
PART 1
F1A    4   0.284285  0.530156  0.269989 10.500000  0.068200  0.074490 = 
           0.054750 -0.050210 -0.033220  0.024960
F2A    4   0.110639  0.648193  0.263034 10.500000  0.036090  0.028880 = 
           0.041170 -0.013500 -0.022370 -0.000560
F3A    4   0.089500  0.492248  0.374701 10.500000  0.167050  0.063750 = 
           0.062660  0.003200 -0.034120 -0.087470
F4A    4   0.325475  0.450458  0.633658 10.500000  0.148180  0.016190 = 
           0.025660  0.003920 -0.004610  0.022960
F5A    4   0.215248  0.584837  0.651981 10.500000  0.045090  0.084570 = 
           0.026440 -0.014450  0.001220  0.020120
F6A    4   0.449072  0.582658  0.634196 10.500000  0.090150  0.077070 = 
           0.035430  0.012370 -0.025690 -0.048910
F7A    4   0.662238  1.542092  0.164069 10.500000  0.172230  0.031570 = 
           0.042940 -0.018410 -0.033130  0.051080
F8A    4   0.755452  1.541178  0.038231 10.500000  0.064490  0.039230 = 
           0.069480  0.024080 -0.014880 -0.015490
F9A    4   0.539992  1.469647  0.098483 10.500000  0.068940  0.029420 = 
           0.116360 -0.001430 -0.059330  0.008930
F10A   4   1.160790  1.369982  0.227672 10.500000  0.046180  0.048940 = 
           0.170700 -0.065840 -0.044040 -0.003050
F11A   4   1.211995  1.268360  0.159607 10.500000  0.026210  0.152540 = 
           0.076580 -0.082000  0.003140  0.008290
F12A   4   1.143947  1.202386  0.295172 10.500000  0.038720  0.103130 = 
           0.057930  0.029730 -0.030530 -0.024750
PART 2
F1B    4   0.258246  0.502780  0.300915 10.500000  0.077590  0.221620 = 
           0.284400 -0.233960 -0.048300  0.021960
F2B    4   0.126757  0.633734  0.267799 10.500000  0.196170  0.092910 = 
           0.108340 -0.020020 -0.101380 -0.037930
F3B    4   0.061164  0.509386  0.377362 10.500000  0.060400  0.126600 = 
           0.060330 -0.014530 -0.013020 -0.065180
F4B    4   0.296704  0.451739  0.636306 10.500000  0.166650  0.042080 = 
           0.049410  0.008960 -0.026510 -0.043150
F5B    4   0.230384  0.601220  0.648121 10.500000  0.127090  0.057870 = 
           0.023150 -0.008040  0.007130  0.038620
F6B    4   0.462877  0.563819  0.628940 10.500000  0.039210  0.130440 = 
           0.027480 -0.002210 -0.012970  0.019540
F7B    4   0.684800  1.553401  0.156603 10.500000  0.099890  0.026560 = 
           0.094700 -0.020750 -0.030640  0.005970
F8B    4   0.735110  1.533342  0.036029 10.500000  0.120610  0.035310 = 
           0.028340 -0.001190 -0.010860  0.024480
F9B    4   0.526063  1.473546  0.120552 10.500000  0.040050  0.025690 = 
           0.188960  0.006490 -0.014820  0.004130
F10B   4   1.218796  1.328104  0.153636 10.500000  0.036810  0.185930 = 
           0.063340  0.051780 -0.006570 -0.039570
F11B   4   1.182662  1.183902  0.258373 10.500000  0.043080  0.033870 = 
           0.151400 -0.020960 -0.045260 -0.001870
F12B   4   1.140779  1.327446  0.279278 10.500000  0.056630  0.191330 = 
           0.167640 -0.160950 -0.047360  0.028440
PART 0
O1     3   0.203429  0.960964  0.262907 11.000000  0.026790  0.041520 = 
           0.025210 -0.011880 -0.005630 -0.007560
O2     3   0.540245  1.095369  0.042822 11.000000  0.027300  0.037810 = 
           0.038900 -0.018260 -0.005130 -0.001620
Q1     1   0.456900  0.817100  0.349900 11.000000  0.050000      0.34
Q2     1   0.654600  0.944000  0.241900 11.000000  0.050000      0.33
Q3     1   0.704400  1.421900  0.144200 11.000000  0.050000      0.31
Q4     1   0.779500  1.084000  0.097700 11.000000  0.050000      0.30
Q5     1   0.720400  1.332500  0.155700 11.000000  0.050000      0.28
HKLF 4 
END  

;
_cod_data_source_file            ja8b04447_si_006.cif
_cod_data_source_block           origi14m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1796.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4132503
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
C1 C 0.49117(16) 0.87215(11) 0.32920(9) 0.0187(3) Uani 1 1 d . . .
C2 C 0.43733(16) 0.95615(11) 0.35854(9) 0.0184(3) Uani 1 1 d . . .
C3 C 0.29289(16) 0.95150(12) 0.41593(9) 0.0203(3) Uani 1 1 d . . .
C4 C 0.26867(17) 1.02240(13) 0.45946(10) 0.0240(3) Uani 1 1 d . . .
H4 H 0.1773 1.0166 0.5002 0.029 Uiso 1 1 calc R . .
C5 C 0.37723(18) 1.10460(13) 0.44513(10) 0.0252(3) Uani 1 1 d . . .
H5 H 0.3643 1.1470 0.4815 0.030 Uiso 1 1 calc R . .
C6 C 0.49970(17) 1.12296(12) 0.37959(10) 0.0229(3) Uani 1 1 d . . .
H6 H 0.5658 1.1832 0.3662 0.027 Uiso 1 1 calc R . .
C7 C 0.53017(16) 1.05263(12) 0.33063(10) 0.0200(3) Uani 1 1 d . . .
C8 C 0.64543(16) 1.07512(12) 0.25618(10) 0.0199(3) Uani 1 1 d . . .
C9 C 0.67957(15) 0.99877(12) 0.21475(9) 0.0191(3) Uani 1 1 d . . .
C10 C 0.77519(16) 1.02204(12) 0.12919(10) 0.0212(3) Uani 1 1 d . . .
C11 C 0.82976(17) 0.93802(13) 0.10422(10) 0.0241(3) Uani 1 1 d . . .
H11 H 0.8974 0.9532 0.0497 0.029 Uiso 1 1 calc R . .
C12 C 0.78817(17) 0.82866(13) 0.15749(11) 0.0250(3) Uani 1 1 d . . .
H12 H 0.8365 0.7711 0.1423 0.030 Uiso 1 1 calc R . .
C13 C 0.67906(16) 0.80640(12) 0.23036(10) 0.0221(3) Uani 1 1 d . . .
H13 H 0.6443 0.7335 0.2626 0.027 Uiso 1 1 calc R . .
C14 C 0.61567(16) 0.89100(12) 0.25938(9) 0.0188(3) Uani 1 1 d . . .
C15 C 0.16086(16) 0.88525(12) 0.41791(10) 0.0231(3) Uani 1 1 d . . .
C16 C 0.11188(17) 0.89765(13) 0.33855(11) 0.0251(3) Uani 1 1 d . . .
C17 C -0.02209(18) 0.84685(14) 0.34014(12) 0.0312(4) Uani 1 1 d . . .
H17 H -0.0574 0.8585 0.2866 0.037 Uiso 1 1 calc R . .
C18 C -0.10342(18) 0.77956(15) 0.41975(13) 0.0350(4) Uani 1 1 d . . .
H18 H -0.1931 0.7436 0.4204 0.042 Uiso 1 1 calc R . .
C19 C -0.05531(19) 0.76427(14) 0.49814(13) 0.0341(4) Uani 1 1 d . . .
H19 H -0.1107 0.7172 0.5526 0.041 Uiso 1 1 calc R . .
C20 C 0.07517(18) 0.81838(13) 0.49674(11) 0.0274(3) Uani 1 1 d . . .
H20 H 0.1063 0.8094 0.5510 0.033 Uiso 1 1 calc R . .
C21 C 0.78353(18) 1.13500(12) 0.06229(10) 0.0236(3) Uani 1 1 d . . .
C22 C 0.65252(19) 1.17172(13) 0.02560(10) 0.0276(3) Uani 1 1 d . . .
C23 C 0.6455(2) 1.27652(15) -0.03368(12) 0.0364(4) Uani 1 1 d . . .
H23 H 0.5558 1.3007 -0.0574 0.044 Uiso 1 1 calc R . .
C24 C 0.7703(2) 1.34647(15) -0.05851(12) 0.0401(4) Uani 1 1 d . . .
H24 H 0.7647 1.4195 -0.0976 0.048 Uiso 1 1 calc R . .
C25 C 0.9029(2) 1.30991(14) -0.02634(12) 0.0364(4) Uani 1 1 d . . .
H25 H 0.9893 1.3570 -0.0454 0.044 Uiso 1 1 calc R . .
C26 C 0.90975(19) 1.20511(13) 0.03336(10) 0.0281(3) Uani 1 1 d . . .
H26 H 1.0012 1.1806 0.0549 0.034 Uiso 1 1 calc R . .
C27 C 0.17258(19) 0.96649(15) 0.17946(11) 0.0327(4) Uani 1 1 d . . .
H27A H 0.0983 1.0237 0.1590 0.039 Uiso 1 1 calc R . .
H27B H 0.1296 0.8961 0.1850 0.039 Uiso 1 1 calc R . .
C28 C 0.3192(2) 0.99242(15) 0.11426(11) 0.0317(4) Uani 1 1 d . . .
H28A H 0.2989 0.9918 0.0575 0.038 Uiso 1 1 calc R . .
H28B H 0.3902 0.9333 0.1360 0.038 Uiso 1 1 calc R . .
C29 C 0.39764(19) 1.09955(14) 0.09626(11) 0.0303(4) Uani 1 1 d . . .
H29A H 0.3383 1.1616 0.0643 0.036 Uiso 1 1 calc R . .
H29B H 0.4121 1.1065 0.1521 0.036 Uiso 1 1 calc R . .
C30 C 0.41800(16) 0.76219(12) 0.37397(10) 0.0197(3) Uani 1 1 d . . .
C31 C 0.34372(17) 0.71447(12) 0.32941(10) 0.0233(3) Uani 1 1 d . . .
H31 H 0.3468 0.7492 0.2676 0.028 Uiso 1 1 calc R . .
C32 C 0.26522(19) 0.61641(13) 0.37491(11) 0.0285(3) Uani 1 1 d . A .
C33 C 0.26241(19) 0.56284(13) 0.46448(11) 0.0295(4) Uani 1 1 d . . .
H33 H 0.2084 0.4957 0.4953 0.035 Uiso 1 1 calc R . .
C34 C 0.33970(18) 0.60885(12) 0.50831(10) 0.0254(3) Uani 1 1 d . B .
C35 C 0.41650(16) 0.70782(12) 0.46366(10) 0.0214(3) Uani 1 1 d . . .
H35 H 0.4685 0.7386 0.4948 0.026 Uiso 1 1 calc R . .
C36 C 0.1821(2) 0.56889(17) 0.32544(14) 0.0423(5) Uani 1 1 d . . .
C37 C 0.3328(2) 0.55613(14) 0.60580(11) 0.0333(4) Uani 1 1 d . . .
C38 C 0.73258(17) 1.17990(12) 0.22535(10) 0.0211(3) Uani 1 1 d . . .
C39 C 0.66396(18) 1.27871(12) 0.18613(10) 0.0249(3) Uani 1 1 d . . .
H39 H 0.5619 1.2793 0.1779 0.030 Uiso 1 1 calc R . .
C40 C 0.7448(2) 1.37548(13) 0.15936(11) 0.0289(4) Uani 1 1 d . C .
C41 C 0.89381(19) 1.37646(13) 0.17160(11) 0.0287(3) Uani 1 1 d . . .
H41 H 0.9488 1.4432 0.1526 0.034 Uiso 1 1 calc R . .
C42 C 0.96082(18) 1.27894(13) 0.21181(10) 0.0246(3) Uani 1 1 d . D .
C43 C 0.88081(17) 1.18112(12) 0.23893(10) 0.0223(3) Uani 1 1 d . . .
H43 H 0.9277 1.1147 0.2669 0.027 Uiso 1 1 calc R . .
C44 C 0.6726(2) 1.48205(14) 0.11674(14) 0.0404(4) Uani 1 1 d . . .
C45 C 1.1220(2) 1.27973(14) 0.22540(12) 0.0314(4) Uani 1 1 d . . .
F1A F 0.2843(8) 0.5302(5) 0.2700(3) 0.0560(12) Uani 0.50 1 d P A 1
F2A F 0.1106(4) 0.6482(4) 0.2630(3) 0.0331(8) Uani 0.50 1 d P A 1
F3A F 0.0895(12) 0.4922(8) 0.3747(8) 0.101(4) Uani 0.50 1 d P A 1
F4A F 0.3255(13) 0.4505(6) 0.6337(6) 0.069(3) Uani 0.50 1 d P B 1
F5A F 0.2152(9) 0.5848(11) 0.6520(8) 0.055(2) Uani 0.50 1 d P B 1
F6A F 0.4491(9) 0.5827(7) 0.6342(6) 0.073(3) Uani 0.50 1 d P B 1
F7A F 0.6622(14) 1.5421(8) 0.1641(6) 0.081(3) Uani 0.50 1 d P C 1
F8A F 0.7555(11) 1.5412(8) 0.0382(6) 0.069(2) Uani 0.50 1 d P C 1
F9A F 0.5400(15) 1.4696(11) 0.0985(9) 0.073(3) Uani 0.50 1 d P C 1
F10A F 1.1608(6) 1.3700(4) 0.2277(4) 0.078(2) Uani 0.50 1 d P D 1
F11A F 1.2120(5) 1.2684(5) 0.1596(3) 0.0754(19) Uani 0.50 1 d P D 1
F12A F 1.1439(5) 1.2024(5) 0.2952(3) 0.080(2) Uani 0.50 1 d P D 1
F1B F 0.2582(10) 0.5028(8) 0.3009(6) 0.152(4) Uani 0.50 1 d P A 2
F2B F 0.1268(10) 0.6337(7) 0.2678(6) 0.126(3) Uani 0.50 1 d P A 2
F3B F 0.0612(10) 0.5094(9) 0.3774(9) 0.086(3) Uani 0.50 1 d P A 2
F4B F 0.2967(15) 0.4517(7) 0.6363(8) 0.091(3) Uani 0.50 1 d P B 2
F5B F 0.2304(12) 0.6012(12) 0.6481(8) 0.075(3) Uani 0.50 1 d P B 2
F6B F 0.4629(8) 0.5638(8) 0.6289(6) 0.073(2) Uani 0.50 1 d P B 2
F7B F 0.6848(14) 1.5534(9) 0.1566(8) 0.072(3) Uani 0.50 1 d P C 2
F8B F 0.7351(11) 1.5333(7) 0.0360(5) 0.065(2) Uani 0.50 1 d P C 2
F9B F 0.5261(16) 1.4735(11) 0.1206(10) 0.099(4) Uani 0.50 1 d P C 2
F10B F 1.2188(6) 1.3281(6) 0.1536(4) 0.122(3) Uani 0.50 1 d P D 2
F11B F 1.1827(5) 1.1839(4) 0.2584(4) 0.0759(19) Uani 0.50 1 d P D 2
F12B F 1.1408(7) 1.3274(6) 0.2793(5) 0.108(3) Uani 0.50 1 d P D 2
O1 O 0.20343(13) 0.96096(10) 0.26291(7) 0.0308(3) Uani 1 1 d . . .
O2 O 0.54025(13) 1.09537(10) 0.04282(8) 0.0334(3) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0193(7) 0.0174(7) 0.0187(7) -0.0041(6) -0.0064(5) -0.0013(5)
C2 0.0189(7) 0.0197(7) 0.0163(7) -0.0049(6) -0.0052(5) -0.0002(5)
C3 0.0203(7) 0.0206(7) 0.0175(7) -0.0038(6) -0.0040(5) 0.0005(5)
C4 0.0228(7) 0.0275(8) 0.0211(7) -0.0087(6) -0.0025(6) 0.0018(6)
C5 0.0291(8) 0.0262(8) 0.0251(8) -0.0144(6) -0.0063(6) 0.0030(6)
C6 0.0263(8) 0.0189(7) 0.0242(7) -0.0077(6) -0.0064(6) -0.0010(6)
C7 0.0209(7) 0.0189(7) 0.0205(7) -0.0060(6) -0.0072(5) 0.0010(5)
C8 0.0193(7) 0.0182(7) 0.0211(7) -0.0044(6) -0.0064(5) -0.0008(5)
C9 0.0168(7) 0.0201(7) 0.0201(7) -0.0060(6) -0.0050(5) -0.0005(5)
C10 0.0174(7) 0.0233(7) 0.0227(7) -0.0077(6) -0.0034(5) -0.0037(5)
C11 0.0213(7) 0.0285(8) 0.0221(7) -0.0105(6) 0.0011(6) -0.0031(6)
C12 0.0222(7) 0.0243(8) 0.0308(8) -0.0141(7) -0.0020(6) 0.0009(6)
C13 0.0203(7) 0.0184(7) 0.0266(8) -0.0067(6) -0.0040(6) -0.0018(5)
C14 0.0190(7) 0.0191(7) 0.0188(7) -0.0062(6) -0.0060(5) 0.0000(5)
C15 0.0183(7) 0.0217(7) 0.0291(8) -0.0100(6) -0.0024(6) 0.0013(5)
C16 0.0194(7) 0.0256(8) 0.0312(8) -0.0117(7) -0.0039(6) 0.0009(6)
C17 0.0211(8) 0.0374(9) 0.0412(10) -0.0203(8) -0.0083(7) 0.0009(7)
C18 0.0193(8) 0.0344(9) 0.0531(11) -0.0194(9) -0.0024(7) -0.0047(6)
C19 0.0246(8) 0.0289(9) 0.0417(10) -0.0087(8) 0.0038(7) -0.0032(6)
C20 0.0227(8) 0.0262(8) 0.0303(8) -0.0084(7) -0.0011(6) 0.0009(6)
C21 0.0291(8) 0.0226(8) 0.0180(7) -0.0075(6) -0.0003(6) -0.0027(6)
C22 0.0327(8) 0.0285(8) 0.0223(8) -0.0110(7) -0.0024(6) -0.0013(6)
C23 0.0483(11) 0.0336(10) 0.0266(9) -0.0087(7) -0.0116(8) 0.0070(8)
C24 0.0626(13) 0.0254(9) 0.0244(9) -0.0008(7) -0.0046(8) -0.0012(8)
C25 0.0467(11) 0.0285(9) 0.0265(9) -0.0053(7) 0.0051(7) -0.0117(8)
C26 0.0302(8) 0.0284(8) 0.0229(8) -0.0079(7) 0.0010(6) -0.0055(6)
C27 0.0297(9) 0.0421(10) 0.0290(9) -0.0129(8) -0.0117(7) -0.0005(7)
C28 0.0336(9) 0.0376(9) 0.0272(8) -0.0135(7) -0.0099(7) 0.0011(7)
C29 0.0292(8) 0.0354(9) 0.0268(8) -0.0113(7) -0.0071(7) 0.0041(7)
C30 0.0172(7) 0.0179(7) 0.0235(7) -0.0082(6) -0.0013(5) 0.0005(5)
C31 0.0247(7) 0.0226(7) 0.0227(7) -0.0086(6) -0.0024(6) -0.0020(6)
C32 0.0311(8) 0.0251(8) 0.0304(9) -0.0121(7) -0.0015(7) -0.0063(6)
C33 0.0333(9) 0.0198(8) 0.0314(9) -0.0073(7) 0.0022(7) -0.0069(6)
C34 0.0295(8) 0.0204(8) 0.0235(8) -0.0068(6) -0.0001(6) 0.0021(6)
C35 0.0215(7) 0.0195(7) 0.0238(7) -0.0084(6) -0.0044(6) 0.0016(5)
C36 0.0531(12) 0.0353(10) 0.0420(11) -0.0157(9) -0.0102(9) -0.0142(9)
C37 0.0418(10) 0.0253(9) 0.0268(9) -0.0045(7) -0.0012(7) 0.0008(7)
C38 0.0261(7) 0.0189(7) 0.0181(7) -0.0071(6) -0.0012(5) -0.0039(6)
C39 0.0281(8) 0.0219(8) 0.0235(8) -0.0070(6) -0.0038(6) -0.0013(6)
C40 0.0370(9) 0.0204(8) 0.0261(8) -0.0057(7) -0.0026(7) -0.0017(6)
C41 0.0369(9) 0.0204(8) 0.0266(8) -0.0075(6) 0.0002(7) -0.0097(6)
C42 0.0294(8) 0.0247(8) 0.0203(7) -0.0100(6) -0.0002(6) -0.0069(6)
C43 0.0278(8) 0.0198(7) 0.0187(7) -0.0068(6) -0.0022(6) -0.0024(6)
C44 0.0497(11) 0.0204(9) 0.0442(11) -0.0027(8) -0.0097(9) -0.0022(7)
C45 0.0318(9) 0.0284(9) 0.0342(9) -0.0117(7) -0.0034(7) -0.0083(7)
F1A 0.068(3) 0.074(2) 0.0548(17) -0.0502(16) -0.0332(17) 0.025(2)
F2A 0.0361(14) 0.0289(15) 0.0412(19) -0.0135(14) -0.0224(13) -0.0006(11)
F3A 0.167(9) 0.064(3) 0.063(4) 0.003(3) -0.034(6) -0.087(5)
F4A 0.148(6) 0.016(3) 0.026(3) 0.004(2) -0.005(3) 0.023(3)
F5A 0.045(2) 0.085(6) 0.026(3) -0.014(3) 0.0012(18) 0.020(2)
F6A 0.090(5) 0.077(3) 0.035(3) 0.012(2) -0.026(3) -0.049(3)
F7A 0.172(9) 0.032(3) 0.043(3) -0.018(2) -0.033(4) 0.051(4)
F8A 0.064(3) 0.039(3) 0.069(5) 0.024(2) -0.015(2) -0.015(2)
F9A 0.069(6) 0.029(3) 0.116(4) -0.001(3) -0.059(5) 0.009(3)
F10A 0.046(2) 0.049(2) 0.171(6) -0.066(3) -0.044(4) -0.0031(15)
F11A 0.0262(18) 0.153(5) 0.077(4) -0.082(4) 0.0031(18) 0.008(2)
F12A 0.039(2) 0.103(5) 0.058(2) 0.030(2) -0.0305(18) -0.025(2)
F1B 0.078(4) 0.222(9) 0.284(11) -0.234(9) -0.048(7) 0.022(5)
F2B 0.196(7) 0.093(5) 0.108(5) -0.020(4) -0.101(5) -0.038(4)
F3B 0.060(2) 0.127(7) 0.060(4) -0.015(4) -0.013(2) -0.065(3)
F4B 0.167(7) 0.042(4) 0.049(4) 0.009(3) -0.027(4) -0.043(4)
F5B 0.127(7) 0.058(3) 0.023(3) -0.008(2) 0.007(4) 0.039(4)
F6B 0.039(2) 0.130(6) 0.027(2) -0.002(3) -0.0130(18) 0.020(3)
F7B 0.100(4) 0.027(3) 0.095(6) -0.021(3) -0.031(3) 0.006(2)
F8B 0.121(6) 0.035(3) 0.028(3) -0.001(2) -0.011(3) 0.024(3)
F9B 0.040(3) 0.026(3) 0.189(11) 0.006(5) -0.015(4) 0.004(2)
F10B 0.037(2) 0.186(7) 0.063(3) 0.052(4) -0.0066(19) -0.040(4)
F11B 0.043(2) 0.0339(16) 0.151(6) -0.021(3) -0.045(3) -0.0019(16)
F12B 0.057(3) 0.191(8) 0.168(6) -0.161(6) -0.047(4) 0.028(4)
O1 0.0268(6) 0.0415(7) 0.0252(6) -0.0119(5) -0.0056(5) -0.0076(5)
O2 0.0273(6) 0.0378(7) 0.0389(7) -0.0183(6) -0.0051(5) -0.0016(5)
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
C2 C1 C14 120.35(13)
C2 C1 C30 119.17(13)
C14 C1 C30 120.47(13)
C1 C2 C7 118.29(13)
C1 C2 C3 123.90(13)
C7 C2 C3 117.81(13)
C4 C3 C2 118.89(13)
C4 C3 C15 117.85(13)
C2 C3 C15 122.47(13)
C3 C4 C5 121.28(14)
C3 C4 H4 119.4
C5 C4 H4 119.4
C6 C5 C4 120.25(14)
C6 C5 H5 119.9
C4 C5 H5 119.9
C5 C6 C7 120.74(14)
C5 C6 H6 119.6
C7 C6 H6 119.6
C8 C7 C6 122.60(13)
C8 C7 C2 119.29(13)
C6 C7 C2 118.11(13)
C7 C8 C9 120.38(13)
C7 C8 C38 117.79(13)
C9 C8 C38 121.79(13)
C8 C9 C14 118.34(13)
C8 C9 C10 124.20(13)
C14 C9 C10 117.46(13)
C11 C10 C9 119.29(13)
C11 C10 C21 119.94(13)
C9 C10 C21 119.28(13)
C10 C11 C12 121.62(14)
C10 C11 H11 119.2
C12 C11 H11 119.2
C13 C12 C11 119.76(14)
C13 C12 H12 120.1
C11 C12 H12 120.1
C12 C13 C14 121.00(14)
C12 C13 H13 119.5
C14 C13 H13 119.5
C1 C14 C13 122.20(13)
C1 C14 C9 119.29(13)
C13 C14 C9 118.50(13)
C20 C15 C16 118.10(14)
C20 C15 C3 121.99(14)
C16 C15 C3 119.64(13)
O1 C16 C17 124.04(15)
O1 C16 C15 115.63(13)
C17 C16 C15 120.33(15)
C18 C17 C16 119.96(16)
C18 C17 H17 120.0
C16 C17 H17 120.0
C19 C18 C17 120.53(16)
C19 C18 H18 119.7
C17 C18 H18 119.7
C18 C19 C20 119.43(16)
C18 C19 H19 120.3
C20 C19 H19 120.3
C15 C20 C19 121.56(16)
C15 C20 H20 119.2
C19 C20 H20 119.2
C26 C21 C22 118.33(15)
C26 C21 C10 125.48(15)
C22 C21 C10 116.19(13)
O2 C22 C23 121.55(16)
O2 C22 C21 117.01(14)
C23 C22 C21 120.96(16)
C22 C23 C24 119.64(18)
C22 C23 H23 120.2
C24 C23 H23 120.2
C25 C24 C23 120.13(17)
C25 C24 H24 119.9
C23 C24 H24 119.9
C26 C25 C24 120.18(17)
C26 C25 H25 119.9
C24 C25 H25 119.9
C25 C26 C21 120.61(17)
C25 C26 H26 119.7
C21 C26 H26 119.7
O1 C27 C28 108.16(13)
O1 C27 H27A 110.1
C28 C27 H27A 110.1
O1 C27 H27B 110.1
C28 C27 H27B 110.1
H27A C27 H27B 108.4
C27 C28 C29 116.71(15)
C27 C28 H28A 108.1
C29 C28 H28A 108.1
C27 C28 H28B 108.1
C29 C28 H28B 108.1
H28A C28 H28B 107.3
O2 C29 C28 104.32(13)
O2 C29 H29A 110.9
C28 C29 H29A 110.9
O2 C29 H29B 110.9
C28 C29 H29B 110.9
H29A C29 H29B 108.9
C35 C30 C31 118.72(14)
C35 C30 C1 119.39(13)
C31 C30 C1 121.80(13)
C32 C31 C30 120.26(15)
C32 C31 H31 119.9
C30 C31 H31 119.9
C33 C32 C31 120.95(15)
C33 C32 C36 120.11(15)
C31 C32 C36 118.94(16)
C32 C33 C34 118.76(14)
C32 C33 H33 120.6
C34 C33 H33 120.6
C33 C34 C35 120.71(15)
C33 C34 C37 120.21(15)
C35 C34 C37 118.95(15)
C30 C35 C34 120.55(14)
C30 C35 H35 119.7
C34 C35 H35 119.7
F2B C36 F1B 112.6(7)
F2B C36 F3A 111.8(7)
F1B C36 F3A 88.6(8)
F2B C36 F3B 101.7(7)
F1B C36 F3B 102.7(7)
F3A C36 F3B 14.8(11)
F2B C36 F1A 95.6(5)
F1B C36 F1A 22.0(7)
F3A C36 F1A 108.3(7)
F3B C36 F1A 121.3(6)
F2B C36 F2A 4.7(6)
F1B C36 F2A 117.3(5)
F3A C36 F2A 110.5(6)
F3B C36 F2A 99.6(6)
F1A C36 F2A 100.3(3)
F2B C36 C32 115.0(4)
F1B C36 C32 111.9(4)
F3A C36 C32 114.1(6)
F3B C36 C32 111.8(6)
F1A C36 C32 110.3(3)
F2A C36 C32 112.4(2)
F4A C37 F5A 105.8(8)
F4A C37 F6B 96.8(7)
F5A C37 F6B 114.7(6)
F4A C37 F5B 115.6(8)
F5A C37 F5B 10.6(12)
F6B C37 F5B 107.9(7)
F4A C37 F4B 11.2(10)
F5A C37 F4B 96.4(8)
F6B C37 F4B 106.5(7)
F5B C37 F4B 106.5(8)
F4A C37 F6A 107.1(7)
F5A C37 F6A 103.1(7)
F6B C37 F6A 13.3(8)
F5B C37 F6A 95.5(7)
F4B C37 F6A 115.8(7)
F4A C37 C34 113.0(4)
F5A C37 C34 113.3(5)
F6B C37 C34 111.8(4)
F5B C37 C34 110.8(6)
F4B C37 C34 113.0(5)
F6A C37 C34 113.6(4)
C43 C38 C39 118.99(14)
C43 C38 C8 120.50(13)
C39 C38 C8 120.44(14)
C40 C39 C38 120.00(15)
C40 C39 H39 120.0
C38 C39 H39 120.0
C39 C40 C41 120.93(15)
C39 C40 C44 120.50(16)
C41 C40 C44 118.57(15)
C42 C41 C40 119.10(14)
C42 C41 H41 120.5
C40 C41 H41 120.5
C41 C42 C43 120.51(15)
C41 C42 C45 119.23(14)
C43 C42 C45 120.26(15)
C42 C43 C38 120.45(14)
C42 C43 H43 119.8
C38 C43 H43 119.8
F8B C44 F7A 112.3(6)
F8B C44 F9A 95.5(8)
F7A C44 F9A 110.4(9)
F8B C44 F9B 109.0(8)
F7A C44 F9B 95.5(9)
F9A C44 F9B 16.8(13)
F8B C44 F8A 9.6(9)
F7A C44 F8A 105.6(7)
F9A C44 F8A 104.6(8)
F9B C44 F8A 117.4(8)
F8B C44 F7B 103.5(6)
F7A C44 F7B 10.2(10)
F9A C44 F7B 117.7(9)
F9B C44 F7B 103.8(9)
F8A C44 F7B 96.2(7)
F8B C44 C40 113.4(4)
F7A C44 C40 111.8(5)
F9A C44 C40 112.5(6)
F9B C44 C40 113.6(6)
F8A C44 C40 111.6(5)
F7B C44 C40 112.6(6)
F12A C45 F10A 110.0(4)
F12A C45 F11A 108.0(4)
F10A C45 F11A 105.4(4)
F12A C45 F12B 75.6(4)
F10A C45 F12B 37.3(3)
F11A C45 F12B 131.5(4)
F12A C45 F10B 128.6(4)
F10A C45 F10B 72.4(4)
F11A C45 F10B 34.3(4)
F12B C45 F10B 105.0(4)
F12A C45 F11B 34.0(3)
F10A C45 F11B 128.0(3)
F11A C45 F11B 75.1(4)
F12B C45 F11B 103.5(4)
F10B C45 F11B 102.4(4)
F12A C45 C42 111.3(2)
F10A C45 C42 112.2(3)
F11A C45 C42 109.7(3)
F12B C45 C42 113.6(3)
F10B C45 C42 114.7(3)
F11B C45 C42 116.2(2)
C16 O1 C27 119.16(13)
C22 O2 C29 120.46(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.402(2)
C1 C14 1.413(2)
C1 C30 1.4895(19)
C2 C7 1.436(2)
C2 C3 1.453(2)
C3 C4 1.364(2)
C3 C15 1.494(2)
C4 C5 1.419(2)
C4 H4 0.9500
C5 C6 1.359(2)
C5 H5 0.9500
C6 C7 1.429(2)
C6 H6 0.9500
C7 C8 1.407(2)
C8 C9 1.408(2)
C8 C38 1.4935(19)
C9 C14 1.434(2)
C9 C10 1.450(2)
C10 C11 1.363(2)
C10 C21 1.494(2)
C11 C12 1.416(2)
C11 H11 0.9500
C12 C13 1.357(2)
C12 H12 0.9500
C13 C14 1.429(2)
C13 H13 0.9500
C15 C20 1.390(2)
C15 C16 1.407(2)
C16 O1 1.3669(19)
C16 C17 1.396(2)
C17 C18 1.384(3)
C17 H17 0.9500
C18 C19 1.380(3)
C18 H18 0.9500
C19 C20 1.393(2)
C19 H19 0.9500
C20 H20 0.9500
C21 C26 1.397(2)
C21 C22 1.406(2)
C22 O2 1.377(2)
C22 C23 1.380(2)
C23 C24 1.390(3)
C23 H23 0.9500
C24 C25 1.387(3)
C24 H24 0.9500
C25 C26 1.383(2)
C25 H25 0.9500
C26 H26 0.9500
C27 O1 1.429(2)
C27 C28 1.509(2)
C27 H27A 0.9900
C27 H27B 0.9900
C28 C29 1.516(2)
C28 H28A 0.9900
C28 H28B 0.9900
C29 O2 1.432(2)
C29 H29A 0.9900
C29 H29B 0.9900
C30 C35 1.388(2)
C30 C31 1.392(2)
C31 C32 1.387(2)
C31 H31 0.9500
C32 C33 1.383(2)
C32 C36 1.502(2)
C33 C34 1.384(2)
C33 H33 0.9500
C34 C35 1.388(2)
C34 C37 1.493(2)
C35 H35 0.9500
C36 F2B 1.193(8)
C36 F1B 1.226(9)
C36 F3A 1.270(8)
C36 F3B 1.336(9)
C36 F1A 1.395(7)
C36 F2A 1.400(5)
C37 F4A 1.302(7)
C37 F5A 1.315(10)
C37 F6B 1.312(8)
C37 F5B 1.310(12)
C37 F4B 1.318(10)
C37 F6A 1.327(8)
C38 C43 1.391(2)
C38 C39 1.399(2)
C39 C40 1.384(2)
C39 H39 0.9500
C40 C41 1.391(2)
C40 C44 1.503(2)
C41 C42 1.383(2)
C41 H41 0.9500
C42 C43 1.391(2)
C42 C45 1.505(2)
C43 H43 0.9500
C44 F8B 1.288(8)
C44 F7A 1.293(9)
C44 F9A 1.311(11)
C44 F9B 1.315(13)
C44 F8A 1.346(9)
C44 F7B 1.351(11)
C45 F12A 1.271(5)
C45 F10A 1.273(4)
C45 F11A 1.286(4)
C45 F12B 1.301(5)
C45 F10B 1.303(5)
C45 F11B 1.319(5)