#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:51:40 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296713 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249338.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_7249338
loop_
_publ_author_name
'Wang, Guangming'
'Chen, Yuanyuan'
'Chen, Xuefeng'
'Zha, Jinqi'
'Guo, Xiaoya'
'Zhang, Kaka'
_publ_section_title
;
Engineering high-brightness and long-lived organic room-temperature
phosphorescence via systematic molecular design.
;
_journal_issue 38
_journal_name_full 'Physical chemistry chemical physics : PCCP'
_journal_page_first 24774
_journal_page_last 24778
_journal_paper_doi 10.1039/d4cp02927e
_journal_volume 26
_journal_year 2024
_chemical_formula_moiety 'C33 H25 B F2 O3'
_chemical_formula_sum 'C33 H25 B F2 O3'
_chemical_formula_weight 518.34
_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'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_date 2022-12-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-13 deposited with the CCDC. 2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 107.00(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.5670(19)
_cell_length_b 21.600(4)
_cell_length_c 12.483(3)
_cell_measurement_reflns_used 15186
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 26.9
_cell_measurement_theta_min 0.38
_cell_volume 2466.9(10)
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type synchrotron
_diffrn_radiation_wavelength 0.6702
_diffrn_reflns_av_R_equivalents 0.077
_diffrn_reflns_av_unetI/netI 0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_number 15186
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full 23.711
_diffrn_reflns_theta_max 26.850
_diffrn_reflns_theta_min 1.838
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.086
_exptl_absorpt_correction_type none
_exptl_crystal_colour 'yellowish green'
_exptl_crystal_colour_modifier yellowish
_exptl_crystal_colour_primary green
_exptl_crystal_density_diffrn 1.396
_exptl_crystal_description block
_exptl_crystal_F_000 1080
_refine_diff_density_max 0.409
_refine_diff_density_min -0.370
_refine_diff_density_rms 0.066
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.113
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 354
_refine_ls_number_reflns 5768
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.113
_refine_ls_R_factor_all 0.0627
_refine_ls_R_factor_gt 0.0560
_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/[\s^2^(Fo^2^)+(0.0938P)^2^+0.5614P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1540
_refine_ls_wR_factor_ref 0.1593
_reflns_Friedel_coverage 0.000
_reflns_number_gt 4983
_reflns_number_total 5768
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d4cp02927e2.cif
_cod_data_source_block 2omenapsbb-bf2
_cod_depositor_comments 'Adding full bibliography for 7249338.cif.'
_cod_original_cell_volume 2466.8(9)
_cod_database_code 7249338
_shelxl_version_number 2013-2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
C3(H3), C6(H6), C8(H8), C11(H11), C13(H13), C14(H14), C16(H16), C18(H18),
C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
C30(H30), C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
C1(H1A,H1B,H1C), C33(H33A,H33B,H33C)
;
_shelx_res_file
;
TITL 2omenapsbb-bf2_a.res in P2(1)/c
REM Old TITL 2_a.res in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.125, Rweak 0.005, Alpha 0.030
REM 0.344 for 131 systematic absences, Orientation as input
REM Formula found by SHELXT: C33 B F2 O3
CELL 0.6702 9.567 21.6 12.483 90 107.002 90
ZERR 4 0.0019 0.0043 0.0025 0 0.03 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H B F O
DISP B 0.0003 0.0006 6.0653
DISP C 0.0016 0.0014 10.2593
DISP F 0.0115 0.0091 44.2125
DISP H 0 0 0.6217
DISP O 0.0064 0.0053 28.1036
UNIT 132 100 4 8 12
L.S. 4 0 0
PLAN 5
TEMP -173(2)
CONF
BOND
list 4
fmap 2 53
acta
MORE -1
BOND $H
REM
REM
REM
WGHT 0.093800 0.561400
FVAR 0.98669
F1 4 0.134707 0.968934 0.850981 11.00000 0.02300 0.03116 =
0.04620 -0.01283 0.01520 -0.00405
O1 5 -0.081965 0.934541 0.881426 11.00000 0.02950 0.01876 =
0.03413 -0.00014 0.01963 0.00430
C1 1 -0.169189 0.883542 1.016762 11.00000 0.01835 0.02356 =
0.02607 -0.00238 0.01151 0.00121
AFIX 137
H1A 2 -0.136479 0.920231 1.063567 11.00000 -1.50000
H1B 2 -0.144758 0.846229 1.063154 11.00000 -1.50000
H1C 2 -0.275217 0.885601 0.982419 11.00000 -1.50000
AFIX 0
B1 3 0.002363 0.941090 0.798845 11.00000 0.01900 0.01675 =
0.02790 0.00140 0.01155 0.00314
F2 4 -0.077875 0.975596 0.709769 11.00000 0.03586 0.02758 =
0.03072 0.00536 0.01266 0.01314
O2 5 0.032403 0.879058 0.756155 11.00000 0.02579 0.01634 =
0.02845 0.00130 0.01606 0.00320
C2 1 -0.094931 0.881361 0.927365 11.00000 0.01066 0.02157 =
0.02292 -0.00118 0.00487 -0.00009
O3 5 0.420781 0.571386 0.560044 11.00000 0.01827 0.01542 =
0.02702 0.00184 0.01230 0.00464
C3 1 -0.044709 0.826683 0.893400 11.00000 0.01471 0.02014 =
0.02285 0.00080 0.00858 0.00128
AFIX 43
H3 2 -0.052410 0.788982 0.930460 11.00000 -1.20000
AFIX 0
C4 1 0.017076 0.826819 0.805029 11.00000 0.00811 0.01786 =
0.02064 -0.00030 0.00367 0.00024
C5 1 0.069757 0.770843 0.762319 11.00000 0.00904 0.01738 =
0.02063 -0.00186 0.00471 0.00010
C6 1 0.143428 0.775894 0.681564 11.00000 0.01069 0.01607 =
0.02171 0.00074 0.00602 -0.00001
AFIX 43
H6 2 0.151496 0.815221 0.649816 11.00000 -1.20000
AFIX 0
C7 1 0.206498 0.723343 0.646026 11.00000 0.00878 0.01684 =
0.02096 -0.00066 0.00525 0.00012
C8 1 0.286168 0.727755 0.566200 11.00000 0.01051 0.01560 =
0.02113 0.00161 0.00607 -0.00039
AFIX 43
H8 2 0.293939 0.766882 0.533655 11.00000 -1.20000
AFIX 0
C9 1 0.352552 0.676982 0.534522 11.00000 0.00756 0.01801 =
0.01877 -0.00011 0.00386 -0.00013
C10 1 0.340905 0.618178 0.586315 11.00000 0.01135 0.01492 =
0.02159 -0.00237 0.00654 0.00097
C11 1 0.259428 0.611963 0.660322 11.00000 0.01432 0.01462 =
0.02408 0.00225 0.00804 -0.00003
AFIX 43
H11 2 0.248655 0.572351 0.690024 11.00000 -1.20000
AFIX 0
C12 1 0.191603 0.664253 0.692425 11.00000 0.00964 0.01797 =
0.02083 -0.00024 0.00541 -0.00022
C13 1 0.111496 0.659679 0.772000 11.00000 0.01373 0.01688 =
0.02507 0.00185 0.00863 -0.00036
AFIX 43
H13 2 0.098637 0.620333 0.801796 11.00000 -1.20000
AFIX 0
C14 1 0.052733 0.711189 0.806186 11.00000 0.01289 0.01935 =
0.02473 0.00055 0.00920 -0.00002
AFIX 43
H14 2 0.000109 0.707182 0.859632 11.00000 -1.20000
AFIX 0
C15 1 0.434640 0.683869 0.450438 11.00000 0.00969 0.01599 =
0.01883 0.00247 0.00551 0.00191
C16 1 0.526527 0.735339 0.456981 11.00000 0.01068 0.01748 =
0.02135 -0.00112 0.00510 -0.00030
AFIX 43
H16 2 0.542596 0.762986 0.518587 11.00000 -1.20000
AFIX 0
C17 1 0.594815 0.746330 0.373445 11.00000 0.00860 0.01649 =
0.02207 0.00129 0.00379 0.00037
C18 1 0.569648 0.705103 0.283473 11.00000 0.00996 0.01784 =
0.02118 0.00001 0.00546 0.00084
AFIX 43
H18 2 0.615366 0.712443 0.226579 11.00000 -1.20000
AFIX 0
C19 1 0.478863 0.653221 0.274768 11.00000 0.01002 0.01556 =
0.01843 -0.00028 0.00421 0.00108
C20 1 0.413328 0.642692 0.360330 11.00000 0.00873 0.01637 =
0.02154 0.00062 0.00437 -0.00036
AFIX 43
H20 2 0.353734 0.607144 0.357002 11.00000 -1.20000
AFIX 0
C21 1 0.686078 0.802687 0.376970 11.00000 0.01064 0.01620 =
0.02101 -0.00141 0.00740 0.00050
C22 1 0.788353 0.822596 0.476095 11.00000 0.01250 0.01870 =
0.02160 0.00079 0.00666 0.00123
AFIX 43
H22 2 0.802918 0.799140 0.542845 11.00000 -1.20000
AFIX 0
C23 1 0.869283 0.876835 0.477491 11.00000 0.01189 0.02180 =
0.02596 -0.00668 0.00535 -0.00173
AFIX 43
H23 2 0.938476 0.889926 0.545025 11.00000 -1.20000
AFIX 0
C24 1 0.848536 0.911497 0.380321 11.00000 0.01515 0.01712 =
0.03267 -0.00425 0.01245 -0.00212
AFIX 43
H24 2 0.903124 0.948365 0.381539 11.00000 -1.20000
AFIX 0
C25 1 0.747785 0.892192 0.281239 11.00000 0.01684 0.01952 =
0.02675 0.00239 0.01061 0.00143
AFIX 43
H25 2 0.733238 0.916034 0.214923 11.00000 -1.20000
AFIX 0
C26 1 0.668139 0.837926 0.279091 11.00000 0.01190 0.01964 =
0.02180 -0.00043 0.00470 0.00042
AFIX 43
H26 2 0.601001 0.824593 0.210770 11.00000 -1.20000
AFIX 0
C27 1 0.443468 0.614199 0.171096 11.00000 0.01316 0.01409 =
0.02140 -0.00076 0.00584 0.00078
C28 1 0.537895 0.612410 0.103575 11.00000 0.01624 0.01848 =
0.02550 -0.00088 0.00904 -0.00161
AFIX 43
H28 2 0.631220 0.631499 0.129223 11.00000 -1.20000
AFIX 0
C29 1 0.496890 0.583065 -0.000516 11.00000 0.02364 0.01912 =
0.02517 -0.00221 0.01235 -0.00072
AFIX 43
H29 2 0.561276 0.583045 -0.045794 11.00000 -1.20000
AFIX 0
C30 1 0.361390 0.553750 -0.038159 11.00000 0.02384 0.01772 =
0.02180 -0.00158 0.00631 0.00018
AFIX 43
H30 2 0.332197 0.534542 -0.109734 11.00000 -1.20000
AFIX 0
C31 1 0.269297 0.552853 0.029918 11.00000 0.01576 0.01971 =
0.02487 -0.00093 0.00345 -0.00195
AFIX 43
H31 2 0.178208 0.531862 0.005541 11.00000 -1.20000
AFIX 0
C32 1 0.309784 0.582574 0.133782 11.00000 0.01453 0.01640 =
0.02408 0.00058 0.00724 0.00000
AFIX 43
H32 2 0.246213 0.581385 0.179675 11.00000 -1.20000
AFIX 0
C33 1 0.424410 0.513839 0.619028 11.00000 0.03260 0.01538 =
0.04173 0.00502 0.02194 0.00676
AFIX 137
H33A 2 0.487432 0.484313 0.595474 11.00000 -1.50000
H33B 2 0.325259 0.496928 0.601932 11.00000 -1.50000
H33C 2 0.463010 0.521113 0.699821 11.00000 -1.50000
AFIX 0
HKLF 4
REM 2omenapsbb-bf2_a.res in P2(1)/c
REM R1 = 0.0560 for 4983 Fo > 4sig(Fo) and 0.0627 for all 5768 data
REM 354 parameters refined using 0 restraints
END
WGHT 0.0937 0.5641
REM Highest difference peak 0.409, deepest hole -0.370, 1-sigma level 0.066
Q1 1 0.4592 0.6378 0.2188 11.00000 0.05 0.41
Q2 1 0.0401 0.7998 0.7818 11.00000 0.05 0.39
Q3 1 0.1932 0.6986 0.6698 11.00000 0.05 0.32
Q4 1 0.0583 0.7396 0.7809 11.00000 0.05 0.31
Q5 1 0.3465 0.6460 0.5591 11.00000 0.05 0.30
;
_shelx_res_checksum 69229
_shelx_hkl_file
;
0 0 1 0.17 0.34
0 0 3 0.00 1.02
0 0 4 159.58 10.32
0 0 5 -0.34 1.18
0 0 6 33.85 4.40
0 0 7 0.51 1.52
0 0 8 251.64 23.52
0 0 9 -0.85 1.35
0 0 10 8.80 2.20
0 0 11 -2.37 1.86
0 0 12 1265.63 77.67
0 0 13 -0.68 2.20
0 1 0 0.00 0.34
0 1 1 1004.18 79.37
0 1 2 2418.06 159.92
0 1 4 431.35 20.31
0 1 5 3287.87 158.90
0 1 6 441.00 18.28
0 1 7 52.29 7.28
0 1 8 1669.57 41.46
0 1 9 699.75 29.11
0 1 10 3694.18 102.89
0 1 11 0.34 1.18
0 1 12 133.01 5.92
0 1 13 70.74 4.06
0 1 14 34.18 2.88
0 2 1 1650.45 125.56
0 2 2 1356.34 48.57
0 2 3 209.84 10.49
0 2 4 1356.68 84.10
0 2 5 1744.03 54.49
0 2 6 149.59 8.29
0 2 7 1684.13 61.43
0 2 8 249.27 10.49
0 2 9 2.71 1.18
0 2 10 97.98 5.08
0 2 11 164.49 9.14
0 2 12 14.55 2.54
0 2 13 22.34 2.54
0 2 14 24.54 2.37
0 3 0 0.17 1.52
0 3 1 1896.84 130.98
0 3 2 651.01 18.11
0 3 3 1002.15 28.26
0 3 4 118.46 23.35
0 3 5 617.50 22.51
0 3 6 340.31 20.48
0 3 7 1688.19 49.58
0 3 8 0.34 0.68
0 3 9 92.90 4.91
0 3 10 3.22 1.18
0 3 11 50.09 2.88
0 3 12 47.21 2.54
0 3 13 2.88 1.86
0 3 14 2.37 1.69
0 4 1 1469.72 57.87
0 4 2 63.29 6.09
0 4 3 104.75 4.06
0 4 4 1318.43 44.00
0 4 5 2106.51 125.90
0 4 6 222.02 10.15
0 4 7 7.11 2.71
0 4 8 226.08 8.63
0 4 9 172.44 8.12
0 4 10 70.74 5.42
0 4 11 276.18 11.68
0 4 12 447.94 14.21
0 4 13 1.52 0.85
0 4 14 0.68 1.02
0 4 15 105.26 11.17
0 5 0 7.62 4.40
0 5 1 2299.77 71.92
0 5 2 1.86 4.40
0 5 3 206.12 9.31
0 5 4 40.28 6.26
0 5 5 80.04 6.26
0 5 6 3077.19 177.86
0 5 7 334.73 22.51
0 5 8 508.52 30.12
0 5 9 30.29 6.94
0 5 10 73.61 4.74
0 5 11 261.79 17.26
0 5 12 405.97 11.85
0 5 14 90.70 10.32
0 6 0 1744.03 87.66
0 6 1 1072.04 38.41
0 6 2 4938.32 201.38
0 6 3 1482.07 52.80
0 6 4 1439.94 99.50
0 6 5 88.00 9.98
0 6 6 5.42 3.89
0 6 7 650.33 60.58
0 6 8 107.63 10.49
0 6 9 25.55 4.06
0 6 10 310.53 17.43
0 6 11 589.92 34.86
0 6 12 207.64 19.63
0 6 13 8.12 3.89
0 6 15 83.94 6.09
0 7 0 4.06 5.75
0 7 1 916.18 37.23
0 7 2 5519.61 395.31
0 7 3 367.56 21.49
0 7 4 126.58 11.85
0 7 5 -2.20 3.05
0 7 6 730.54 82.07
0 7 7 1928.83 95.95
0 7 8 134.36 12.69
0 7 9 5.25 6.43
0 7 10 195.29 19.29
0 7 11 469.94 49.24
0 7 12 2.88 2.54
0 7 14 81.23 6.26
0 7 15 8.80 2.71
0 8 0 -0.85 3.38
0 8 1 685.70 20.98
0 8 2 1520.15 57.03
0 8 3 906.20 29.61
0 8 4 51.44 4.57
0 8 5 1491.89 113.21
0 8 6 259.93 19.97
0 8 7 9.65 4.23
0 8 8 263.31 21.66
0 8 9 54.83 9.14
0 8 10 118.97 12.86
0 8 11 7.45 2.54
0 8 12 1358.20 66.00
0 8 13 207.13 12.86
0 8 14 26.57 3.89
0 8 15 117.78 11.34
0 9 0 -0.51 2.88
0 9 1 47.38 5.42
0 9 2 9.65 2.03
0 9 3 4233.50 161.27
0 9 4 183.10 8.46
0 9 5 287.17 19.80
0 9 6 105.93 9.82
0 9 7 129.63 11.68
0 9 8 930.57 57.54
0 9 9 31.65 5.25
0 9 10 -2.88 3.72
0 9 11 453.18 33.51
0 9 12 646.10 44.34
0 9 13 1091.16 48.91
0 9 14 64.31 7.62
0 9 15 93.41 9.14
0 10 0 93.75 15.06
0 10 1 3220.35 125.56
0 10 2 4.23 1.52
0 10 3 1878.23 87.83
0 10 4 399.71 15.57
0 10 5 2310.94 75.14
0 10 6 11.00 4.23
0 10 7 196.30 14.89
0 10 8 0.17 2.71
0 10 9 124.72 11.00
0 10 10 212.72 12.35
0 10 11 130.30 16.25
0 10 12 197.32 13.71
0 10 13 4.06 2.71
0 10 14 0.85 3.89
0 10 15 26.91 4.23
0 11 0 -1.69 2.54
0 11 1 193.25 12.52
0 11 2 1386.29 49.41
0 11 3 674.87 23.52
0 11 4 448.78 20.81
0 11 5 606.16 19.97
0 11 6 299.87 11.51
0 11 7 538.30 30.29
0 11 8 356.39 34.01
0 11 9 266.36 16.92
0 11 10 355.03 29.61
0 11 11 439.14 21.15
0 11 12 80.21 8.12
0 11 13 888.60 29.95
0 11 14 118.29 10.66
0 12 0 159.24 10.66
0 12 1 31.98 3.38
0 12 2 154.50 8.97
0 12 3 0.17 1.02
0 12 4 37.91 3.22
0 12 5 194.95 7.78
0 12 6 47.21 3.38
0 12 7 149.59 12.35
0 12 8 112.87 11.17
0 12 9 747.64 41.29
0 12 10 80.21 6.43
0 12 11 732.07 49.08
0 12 12 550.66 49.75
0 12 13 128.44 14.38
0 12 14 -0.68 1.86
0 13 0 -0.34 2.88
0 13 1 521.89 27.08
0 13 2 11.51 4.74
0 13 3 83.26 5.75
0 13 4 605.32 23.86
0 13 5 110.00 5.42
0 13 6 52.63 3.89
0 13 7 249.61 14.05
0 13 8 87.49 8.29
0 13 9 0.85 4.40
0 13 10 44.34 8.63
0 13 11 187.67 16.75
0 13 12 25.72 6.77
0 13 13 280.41 17.94
0 13 14 44.00 5.08
0 14 0 1322.83 81.57
0 14 1 170.41 11.00
0 14 2 102.38 5.92
0 14 3 27.25 3.89
0 14 4 76.66 4.91
0 14 5 90.87 5.08
0 14 6 90.54 4.91
0 14 7 274.48 23.35
0 14 8 2.03 6.26
0 14 9 59.91 6.26
0 14 10 7.62 3.38
0 14 11 53.31 7.28
0 14 12 4.74 3.89
0 14 13 42.14 8.12
0 14 14 278.04 19.63
0 15 0 1.02 2.20
0 15 1 70.91 8.29
0 15 2 349.79 16.25
0 15 3 15.23 2.37
0 15 4 173.79 10.66
0 15 5 18.95 2.03
0 15 6 82.58 4.06
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4 1 1 2528.22 99.84
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4 1 5 639.84 24.88
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4 2 3 29.11 3.05
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4 2 6 114.06 7.62
4 2 7 28.09 2.71
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4 2 10 11.68 2.88
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10 4 -2 19.12 4.23
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10 6 -6 7.45 3.22
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10 6 -3 767.27 31.48
10 6 -2 565.04 25.38
10 6 -1 9.14 4.74
10 6 0 3.22 4.74
10 6 1 362.14 25.38
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10 7 -2 772.68 46.54
10 7 -1 164.32 11.00
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11 3 -2 18.78 5.92
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11 13 -2 682.32 22.34
11 13 -1 225.92 13.03
11 14 -7 78.69 9.14
11 14 -6 281.59 14.21
11 14 -5 -1.35 2.88
11 14 -4 278.21 17.60
11 14 -3 140.12 8.63
11 14 -1 369.93 40.28
11 15 -5 479.08 21.66
11 15 -4 -2.20 3.38
12 0 -10 8.12 6.77
12 0 -8 15.23 8.12
12 0 -7 -2.20 2.88
12 0 -6 79.03 9.82
12 0 -5 3.22 4.74
12 0 -4 32.49 8.97
12 0 -3 6.77 5.58
12 0 -2 58.21 8.63
12 0 -1 -2.88 7.95
12 0 0 145.53 18.61
12 1 -10 29.61 10.32
12 1 -8 172.10 10.66
12 1 -7 41.80 4.23
12 1 -6 47.72 5.75
12 1 -5 145.53 11.00
12 1 -4 357.74 16.58
12 1 -3 163.30 9.65
12 1 -2 919.74 39.43
12 1 -1 788.76 35.71
12 1 0 554.04 29.78
12 2 -10 58.55 5.58
12 2 -9 127.43 10.49
12 2 -8 14.38 5.92
12 2 -7 101.37 6.94
12 2 -5 4.91 4.74
12 2 -4 2.71 4.74
12 2 -3 7.95 5.25
12 2 -2 341.67 19.46
12 2 -1 17.77 5.58
12 2 0 278.04 27.92
12 2 1 27.75 8.97
12 3 -10 80.38 7.28
12 3 -9 2.54 3.38
12 3 -8 398.36 19.12
12 3 -7 0.68 7.45
12 3 -6 23.18 4.57
12 3 -5 403.77 22.17
12 3 -4 3.38 3.55
12 3 -3 6.26 7.11
12 3 -2 294.96 16.58
12 3 -1 597.36 38.75
12 3 0 77.00 17.09
12 4 -10 467.23 38.41
12 4 -9 255.53 15.57
12 4 -8 40.28 7.28
12 4 -7 34.01 9.14
12 4 -6 92.40 8.80
12 4 -5 111.35 9.14
12 4 -4 9.82 3.89
12 4 -3 127.09 10.83
12 4 -2 342.17 29.28
12 4 -1 573.33 21.49
12 4 0 155.01 16.75
12 5 -9 285.14 16.08
12 5 -8 1.86 9.14
12 5 -7 45.86 6.26
12 5 -6 184.29 9.98
12 5 -5 236.24 16.08
12 5 -4 1.18 2.88
12 5 -3 67.35 16.92
12 5 -2 403.77 22.00
12 5 -1 120.66 14.38
12 5 0 104.41 16.25
12 6 -9 164.49 11.85
12 6 -8 0.34 7.11
12 6 -7 49.58 5.08
12 6 -6 57.87 15.23
12 6 -5 99.17 9.98
12 6 -4 44.34 6.60
12 6 -3 87.15 7.62
12 6 -2 11.51 5.42
12 6 -1 669.96 33.51
12 6 0 70.40 12.18
12 7 -9 26.74 5.58
12 7 -8 7.11 6.26
12 7 -7 601.60 24.37
12 7 -6 63.12 9.98
12 7 -5 6.43 4.23
12 7 -4 108.98 8.63
12 7 -3 42.81 9.48
12 7 -2 67.01 8.97
12 8 -8 1.18 2.37
12 8 -7 18.28 4.40
12 8 -6 22.68 6.77
12 8 -5 9.14 4.57
12 8 -4 69.38 8.97
12 8 -3 -2.54 4.23
12 8 -2 181.92 19.29
12 9 -7 -0.68 2.54
12 9 -5 51.61 9.14
12 9 -4 69.55 9.82
12 9 -3 16.92 6.09
12 10 -4 20.65 6.60
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 3073
_olex2_submission_special_instructions 'No special instructions were received'
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
F1 F 0.13471(11) 0.96893(5) 0.85098(10) 0.0324(3) Uani 1 1 d . . . . .
O1 O -0.08196(13) 0.93454(5) 0.88143(10) 0.0253(3) Uani 1 1 d . . . . .
C1 C -0.16919(16) 0.88354(7) 1.01676(14) 0.0216(3) Uani 1 1 d . . . . .
H1A H -0.1365 0.9202 1.0636 0.032 Uiso 1 1 calc R U . . .
H1B H -0.1448 0.8462 1.0632 0.032 Uiso 1 1 calc R U . . .
H1C H -0.2752 0.8856 0.9824 0.032 Uiso 1 1 calc R U . . .
B1 B 0.00236(18) 0.94109(8) 0.79885(15) 0.0202(3) Uani 1 1 d . . . . .
F2 F -0.07788(12) 0.97560(5) 0.70977(9) 0.0308(3) Uani 1 1 d . . . . .
O2 O 0.03240(12) 0.87906(5) 0.75616(10) 0.0218(2) Uani 1 1 d . . . . .
C2 C -0.09493(15) 0.88136(7) 0.92737(13) 0.0184(3) Uani 1 1 d . . . . .
O3 O 0.42078(11) 0.57139(5) 0.56004(9) 0.0190(2) Uani 1 1 d . . . . .
C3 C -0.04471(15) 0.82668(7) 0.89340(13) 0.0186(3) Uani 1 1 d . . . . .
H3 H -0.0524 0.7890 0.9305 0.022 Uiso 1 1 calc R U . . .
C4 C 0.01708(14) 0.82682(6) 0.80503(12) 0.0156(3) Uani 1 1 d . . . . .
C5 C 0.06976(14) 0.77084(6) 0.76232(12) 0.0156(3) Uani 1 1 d . . . . .
C6 C 0.14343(14) 0.77589(6) 0.68156(12) 0.0159(3) Uani 1 1 d . . . . .
H6 H 0.1515 0.8152 0.6498 0.019 Uiso 1 1 calc R U . . .
C7 C 0.20650(14) 0.72334(6) 0.64603(12) 0.0153(3) Uani 1 1 d . . . . .
C8 C 0.28617(14) 0.72775(6) 0.56620(12) 0.0154(3) Uani 1 1 d . . . . .
H8 H 0.2939 0.7669 0.5337 0.019 Uiso 1 1 calc R U . . .
C9 C 0.35255(14) 0.67698(6) 0.53452(12) 0.0148(3) Uani 1 1 d . . . . .
C10 C 0.34090(14) 0.61818(6) 0.58632(12) 0.0156(3) Uani 1 1 d . . . . .
C11 C 0.25943(15) 0.61196(6) 0.66032(13) 0.0172(3) Uani 1 1 d . . . . .
H11 H 0.2487 0.5724 0.6900 0.021 Uiso 1 1 calc R U . . .
C12 C 0.19160(14) 0.66425(6) 0.69243(12) 0.0159(3) Uani 1 1 d . . . . .
C13 C 0.11150(15) 0.65968(7) 0.77200(13) 0.0179(3) Uani 1 1 d . . . . .
H13 H 0.0986 0.6203 0.8018 0.022 Uiso 1 1 calc R U . . .
C14 C 0.05273(15) 0.71119(7) 0.80619(13) 0.0182(3) Uani 1 1 d . . . . .
H14 H 0.0001 0.7072 0.8596 0.022 Uiso 1 1 calc R U . . .
C15 C 0.43464(14) 0.68387(6) 0.45044(12) 0.0145(3) Uani 1 1 d . . . . .
C16 C 0.52653(14) 0.73534(6) 0.45698(12) 0.0164(3) Uani 1 1 d . . . . .
H16 H 0.5426 0.7630 0.5186 0.020 Uiso 1 1 calc R U . . .
C17 C 0.59481(14) 0.74633(6) 0.37344(12) 0.0159(3) Uani 1 1 d . . . . .
C18 C 0.56965(14) 0.70510(6) 0.28347(12) 0.0161(3) Uani 1 1 d . . . . .
H18 H 0.6154 0.7124 0.2266 0.019 Uiso 1 1 calc R U . . .
C19 C 0.47886(14) 0.65322(6) 0.27477(12) 0.0147(3) Uani 1 1 d . . . . .
C20 C 0.41333(14) 0.64269(6) 0.36033(12) 0.0156(3) Uani 1 1 d . . . . .
H20 H 0.3537 0.6071 0.3570 0.019 Uiso 1 1 calc R U . . .
C21 C 0.68608(14) 0.80269(6) 0.37697(12) 0.0154(3) Uani 1 1 d . . . . .
C22 C 0.78835(15) 0.82260(7) 0.47609(13) 0.0172(3) Uani 1 1 d . . . . .
H22 H 0.8029 0.7991 0.5428 0.021 Uiso 1 1 calc R U . . .
C23 C 0.86928(15) 0.87683(7) 0.47749(13) 0.0199(3) Uani 1 1 d . . . . .
H23 H 0.9385 0.8899 0.5450 0.024 Uiso 1 1 calc R U . . .
C24 C 0.84854(16) 0.91150(7) 0.38032(14) 0.0205(3) Uani 1 1 d . . . . .
H24 H 0.9031 0.9484 0.3815 0.025 Uiso 1 1 calc R U . . .
C25 C 0.74779(16) 0.89219(7) 0.28124(14) 0.0201(3) Uani 1 1 d . . . . .
H25 H 0.7332 0.9160 0.2149 0.024 Uiso 1 1 calc R U . . .
C26 C 0.66814(15) 0.83793(7) 0.27909(13) 0.0178(3) Uani 1 1 d . . . . .
H26 H 0.6010 0.8246 0.2108 0.021 Uiso 1 1 calc R U . . .
C27 C 0.44347(15) 0.61420(6) 0.17110(12) 0.0160(3) Uani 1 1 d . . . . .
C28 C 0.53790(16) 0.61241(7) 0.10357(13) 0.0194(3) Uani 1 1 d . . . . .
H28 H 0.6312 0.6315 0.1292 0.023 Uiso 1 1 calc R U . . .
C29 C 0.49689(17) 0.58307(7) -0.00052(14) 0.0215(3) Uani 1 1 d . . . . .
H29 H 0.5613 0.5830 -0.0458 0.026 Uiso 1 1 calc R U . . .
C30 C 0.36139(17) 0.55375(7) -0.03816(13) 0.0212(3) Uani 1 1 d . . . . .
H30 H 0.3322 0.5345 -0.1097 0.025 Uiso 1 1 calc R U . . .
C31 C 0.26930(16) 0.55285(7) 0.02992(13) 0.0206(3) Uani 1 1 d . . . . .
H31 H 0.1782 0.5319 0.0055 0.025 Uiso 1 1 calc R U . . .
C32 C 0.30978(15) 0.58257(7) 0.13378(13) 0.0180(3) Uani 1 1 d . . . . .
H32 H 0.2462 0.5814 0.1797 0.022 Uiso 1 1 calc R U . . .
C33 C 0.4244(2) 0.51384(7) 0.61903(16) 0.0275(4) Uani 1 1 d . . . . .
H33A H 0.4874 0.4843 0.5955 0.041 Uiso 1 1 calc R U . . .
H33B H 0.3253 0.4969 0.6019 0.041 Uiso 1 1 calc R U . . .
H33C H 0.4630 0.5211 0.6998 0.041 Uiso 1 1 calc R U . . .
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
F1 0.0230(5) 0.0312(5) 0.0462(6) -0.0128(5) 0.0152(4) -0.0040(4)
O1 0.0295(6) 0.0188(5) 0.0341(7) -0.0001(5) 0.0196(5) 0.0043(4)
C1 0.0184(7) 0.0236(7) 0.0261(8) -0.0024(6) 0.0115(6) 0.0012(5)
B1 0.0190(8) 0.0168(7) 0.0279(9) 0.0014(6) 0.0116(7) 0.0031(6)
F2 0.0359(6) 0.0276(5) 0.0307(5) 0.0054(4) 0.0127(4) 0.0131(4)
O2 0.0258(6) 0.0163(5) 0.0285(6) 0.0013(4) 0.0161(5) 0.0032(4)
C2 0.0107(6) 0.0216(7) 0.0229(7) -0.0012(6) 0.0049(5) -0.0001(5)
O3 0.0183(5) 0.0154(5) 0.0270(6) 0.0018(4) 0.0123(4) 0.0046(4)
C3 0.0147(6) 0.0201(7) 0.0228(7) 0.0008(6) 0.0086(5) 0.0013(5)
C4 0.0081(6) 0.0179(6) 0.0206(7) -0.0003(5) 0.0037(5) 0.0002(5)
C5 0.0090(6) 0.0174(6) 0.0206(7) -0.0019(5) 0.0047(5) 0.0001(5)
C6 0.0107(6) 0.0161(6) 0.0217(7) 0.0007(5) 0.0060(5) 0.0000(5)
C7 0.0088(6) 0.0168(6) 0.0210(7) -0.0007(5) 0.0053(5) 0.0001(5)
C8 0.0105(6) 0.0156(6) 0.0211(7) 0.0016(5) 0.0061(5) -0.0004(5)
C9 0.0076(6) 0.0180(6) 0.0188(7) -0.0001(5) 0.0039(5) -0.0001(4)
C10 0.0113(6) 0.0149(6) 0.0216(7) -0.0024(5) 0.0065(5) 0.0010(5)
C11 0.0143(6) 0.0146(6) 0.0241(7) 0.0022(5) 0.0080(5) 0.0000(5)
C12 0.0096(6) 0.0180(6) 0.0208(7) -0.0002(5) 0.0054(5) -0.0002(5)
C13 0.0137(6) 0.0169(6) 0.0251(8) 0.0018(5) 0.0086(5) -0.0004(5)
C14 0.0129(6) 0.0193(7) 0.0247(7) 0.0005(6) 0.0092(5) 0.0000(5)
C15 0.0097(6) 0.0160(6) 0.0188(7) 0.0025(5) 0.0055(5) 0.0019(4)
C16 0.0107(6) 0.0175(6) 0.0213(7) -0.0011(5) 0.0051(5) -0.0003(5)
C17 0.0086(6) 0.0165(6) 0.0221(7) 0.0013(5) 0.0038(5) 0.0004(5)
C18 0.0100(6) 0.0178(6) 0.0212(7) 0.0000(5) 0.0055(5) 0.0008(5)
C19 0.0100(6) 0.0156(6) 0.0184(7) -0.0003(5) 0.0042(5) 0.0011(5)
C20 0.0087(6) 0.0164(6) 0.0215(7) 0.0006(5) 0.0044(5) -0.0004(4)
C21 0.0106(6) 0.0162(6) 0.0210(7) -0.0014(5) 0.0074(5) 0.0005(5)
C22 0.0125(6) 0.0187(7) 0.0216(7) 0.0008(5) 0.0067(5) 0.0012(5)
C23 0.0119(6) 0.0218(7) 0.0260(8) -0.0067(6) 0.0054(5) -0.0017(5)
C24 0.0151(7) 0.0171(7) 0.0327(8) -0.0043(6) 0.0124(6) -0.0021(5)
C25 0.0168(7) 0.0195(7) 0.0268(8) 0.0024(6) 0.0106(6) 0.0014(5)
C26 0.0119(6) 0.0196(7) 0.0218(7) -0.0004(5) 0.0047(5) 0.0004(5)
C27 0.0132(6) 0.0141(6) 0.0214(7) -0.0008(5) 0.0058(5) 0.0008(5)
C28 0.0162(6) 0.0185(7) 0.0255(8) -0.0009(6) 0.0090(6) -0.0016(5)
C29 0.0236(7) 0.0191(7) 0.0252(8) -0.0022(6) 0.0124(6) -0.0007(6)
C30 0.0238(7) 0.0177(7) 0.0218(7) -0.0016(6) 0.0063(6) 0.0002(5)
C31 0.0158(7) 0.0197(7) 0.0249(8) -0.0009(6) 0.0034(5) -0.0019(5)
C32 0.0145(6) 0.0164(6) 0.0241(7) 0.0006(5) 0.0072(5) 0.0000(5)
C33 0.0326(9) 0.0154(7) 0.0417(10) 0.0050(6) 0.0219(7) 0.0068(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0016 0.0014 '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'
B B 0.0003 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0115 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0064 0.0053 '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
C2 O1 B1 121.84(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
F1 B1 O1 108.82(14) . . ?
F1 B1 O2 108.17(12) . . ?
O1 B1 O2 111.08(12) . . ?
F2 B1 F1 111.35(14) . . ?
F2 B1 O1 108.94(12) . . ?
F2 B1 O2 108.49(13) . . ?
C4 O2 B1 122.96(12) . . ?
O1 C2 C1 115.39(12) . . ?
O1 C2 C3 121.92(14) . . ?
C3 C2 C1 122.68(13) . . ?
C10 O3 C33 116.63(11) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.29(14) . . ?
C4 C3 H3 119.9 . . ?
O2 C4 C3 120.03(13) . . ?
O2 C4 C5 116.27(13) . . ?
C3 C4 C5 123.70(13) . . ?
C6 C5 C4 119.88(12) . . ?
C6 C5 C14 119.13(12) . . ?
C14 C5 C4 120.93(13) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.06(13) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 122.00(12) . . ?
C6 C7 C12 119.20(13) . . ?
C8 C7 C12 118.80(12) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.14(12) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C10 117.89(12) . . ?
C8 C9 C15 120.20(12) . . ?
C10 C9 C15 121.90(12) . . ?
O3 C10 C9 114.97(12) . . ?
O3 C10 C11 123.74(13) . . ?
C11 C10 C9 121.23(12) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.47(13) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 119.34(13) . . ?
C11 C12 C13 121.73(13) . . ?
C13 C12 C7 118.91(12) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.96(13) . . ?
C14 C13 H13 119.5 . . ?
C5 C14 H14 119.7 . . ?
C13 C14 C5 120.68(13) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C9 119.18(13) . . ?
C20 C15 C9 121.25(12) . . ?
C20 C15 C16 119.38(13) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.67(13) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C21 120.80(13) . . ?
C18 C17 C16 118.75(12) . . ?
C18 C17 C21 120.37(13) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.91(13) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 118.29(13) . . ?
C18 C19 C27 119.67(13) . . ?
C20 C19 C27 121.80(12) . . ?
C15 C20 C19 120.96(12) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C17 121.87(13) . . ?
C22 C21 C26 118.49(13) . . ?
C26 C21 C17 119.63(13) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.52(14) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.15(14) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.97(13) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.12(14) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.73(14) . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C19 120.75(12) . . ?
C32 C27 C19 120.95(13) . . ?
C32 C27 C28 118.09(13) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.09(13) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.04(14) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.51(14) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.49(14) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.68(14) . . ?
C31 C32 H32 119.7 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 B1 1.381(2) . ?
O1 B1 1.490(2) . ?
O1 C2 1.3059(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.489(2) . ?
B1 F2 1.372(2) . ?
B1 O2 1.5005(19) . ?
O2 C4 1.3112(18) . ?
C2 C3 1.387(2) . ?
O3 C10 1.3637(16) . ?
O3 C33 1.4400(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(2) . ?
C4 C5 1.4688(19) . ?
C5 C6 1.3930(19) . ?
C5 C14 1.428(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.4163(19) . ?
C7 C8 1.4238(19) . ?
C7 C12 1.4259(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.3818(19) . ?
C9 C10 1.4443(19) . ?
C9 C15 1.4909(19) . ?
C10 C11 1.3785(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.4175(19) . ?
C12 C13 1.4244(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.4048(19) . ?
C15 C20 1.401(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.4032(19) . ?
C17 C18 1.398(2) . ?
C17 C21 1.4912(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.4024(19) . ?
C19 C20 1.4061(19) . ?
C19 C27 1.498(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(2) . ?
C21 C26 1.407(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(2) . ?
C27 C32 1.4039(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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 B1 O2 C4 104.36(15) . . . . ?
O1 B1 O2 C4 -15.0(2) . . . . ?
O1 C2 C3 C4 -2.4(2) . . . . ?
C1 C2 C3 C4 176.53(13) . . . . ?
B1 O1 C2 C1 173.91(13) . . . . ?
B1 O1 C2 C3 -7.1(2) . . . . ?
B1 O2 C4 C3 7.3(2) . . . . ?
B1 O2 C4 C5 -171.91(12) . . . . ?
F2 B1 O2 C4 -134.72(14) . . . . ?
O2 C4 C5 C6 5.71(19) . . . . ?
O2 C4 C5 C14 -177.28(13) . . . . ?
C2 O1 B1 F1 -104.23(16) . . . . ?
C2 O1 B1 F2 134.19(14) . . . . ?
C2 O1 B1 O2 14.7(2) . . . . ?
C2 C3 C4 O2 2.3(2) . . . . ?
C2 C3 C4 C5 -178.56(13) . . . . ?
O3 C10 C11 C12 173.36(13) . . . . ?
C3 C4 C5 C6 -173.46(13) . . . . ?
C3 C4 C5 C14 3.6(2) . . . . ?
C4 C5 C6 C7 174.44(13) . . . . ?
C4 C5 C14 C13 -175.16(13) . . . . ?
C5 C6 C7 C8 -178.00(13) . . . . ?
C5 C6 C7 C12 1.2(2) . . . . ?
C6 C5 C14 C13 1.9(2) . . . . ?
C6 C7 C8 C9 177.49(13) . . . . ?
C6 C7 C12 C11 -177.55(13) . . . . ?
C6 C7 C12 C13 1.0(2) . . . . ?
C7 C8 C9 C10 -0.8(2) . . . . ?
C7 C8 C9 C15 179.90(12) . . . . ?
C7 C12 C13 C14 -1.8(2) . . . . ?
C8 C7 C12 C11 1.7(2) . . . . ?
C8 C7 C12 C13 -179.77(12) . . . . ?
C8 C9 C10 O3 -173.69(12) . . . . ?
C8 C9 C10 C11 3.6(2) . . . . ?
C8 C9 C15 C16 42.32(19) . . . . ?
C8 C9 C15 C20 -132.72(14) . . . . ?
C9 C10 C11 C12 -3.7(2) . . . . ?
C9 C15 C16 C17 -174.08(12) . . . . ?
C9 C15 C20 C19 173.04(12) . . . . ?
C10 C9 C15 C16 -136.90(14) . . . . ?
C10 C9 C15 C20 48.05(19) . . . . ?
C10 C11 C12 C7 1.0(2) . . . . ?
C10 C11 C12 C13 -177.53(13) . . . . ?
C11 C12 C13 C14 176.76(14) . . . . ?
C12 C7 C8 C9 -1.7(2) . . . . ?
C12 C13 C14 C5 0.3(2) . . . . ?
C14 C5 C6 C7 -2.6(2) . . . . ?
C15 C9 C10 O3 5.55(19) . . . . ?
C15 C9 C10 C11 -177.19(13) . . . . ?
C15 C16 C17 C18 0.0(2) . . . . ?
C15 C16 C17 C21 176.75(13) . . . . ?
C16 C15 C20 C19 -2.0(2) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
C16 C17 C21 C22 44.77(19) . . . . ?
C16 C17 C21 C26 -134.01(14) . . . . ?
C17 C18 C19 C20 -0.7(2) . . . . ?
C17 C18 C19 C27 173.79(12) . . . . ?
C17 C21 C22 C23 -178.01(13) . . . . ?
C17 C21 C26 C25 177.34(13) . . . . ?
C18 C17 C21 C22 -138.57(14) . . . . ?
C18 C17 C21 C26 42.65(19) . . . . ?
C18 C19 C20 C15 1.8(2) . . . . ?
C18 C19 C27 C28 25.0(2) . . . . ?
C18 C19 C27 C32 -149.70(14) . . . . ?
C19 C27 C28 C29 -171.25(13) . . . . ?
C19 C27 C32 C31 171.70(13) . . . . ?
C20 C15 C16 C17 1.1(2) . . . . ?
C20 C19 C27 C28 -160.78(13) . . . . ?
C20 C19 C27 C32 24.6(2) . . . . ?
C21 C17 C18 C19 -176.95(12) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C22 C21 C26 C25 -1.5(2) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C23 C24 C25 C26 -0.4(2) . . . . ?
C24 C25 C26 C21 1.3(2) . . . . ?
C26 C21 C22 C23 0.8(2) . . . . ?
C27 C19 C20 C15 -172.54(12) . . . . ?
C27 C28 C29 C30 -1.3(2) . . . . ?
C28 C27 C32 C31 -3.1(2) . . . . ?
C28 C29 C30 C31 -1.4(2) . . . . ?
C29 C30 C31 C32 1.9(2) . . . . ?
C30 C31 C32 C27 0.4(2) . . . . ?
C32 C27 C28 C29 3.6(2) . . . . ?
C33 O3 C10 C9 173.64(13) . . . . ?
C33 O3 C10 C11 -3.5(2) . . . . ?