#------------------------------------------------------------------------------
#$Date: 2025-06-26 03:32:43 +0100 (Thu, 26 Jun 2025) $
#$Revision: 300212 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023524.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023524
loop_
_publ_author_name
'Shchevnikov, Dmitriy M.'
'Kutasevich, Alexandra G.'
'Khrustalev, Victor N.'
'Guliyeva, Narmina A.'
'Hasanov, Khudayar I.'
'Akkurt, Mehmet'
'Manahelohe, Gizachew Mulugeta'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
5,5-difluoro-10-[5-(trimethylsilyl)furan-2-yl]-5H-4\l4,5\l4-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinine
;
_journal_coeditor_code VM2314
_journal_issue 7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989025004888
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C16 H17 B F2 N2 O Si'
_chemical_formula_moiety 'C16 H17 B F2 N2 O Si'
_chemical_formula_sum 'C16 H17 B F2 N2 O Si'
_chemical_formula_weight 330.21
_chemical_name_systematic
5,5-Difluoro-10-[5-(trimethylsilyl)furan-2-yl]-5H-4\l^4^,5\l^4^-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinine
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary difmap
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 92.2617(12)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 19.2621(2)
_cell_length_b 7.20455(11)
_cell_length_c 23.1309(3)
_cell_measurement_reflns_used 10600
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 78.75
_cell_measurement_theta_min 3.83
_cell_volume 3207.48(7)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b
;
_computing_structure_solution
;
SHELXT2016/6 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method '\f and \w'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0468
_diffrn_reflns_av_unetI/netI 0.0330
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_h_min -23
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_l_max 29
_diffrn_reflns_limit_l_min -29
_diffrn_reflns_number 21486
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 80.087
_diffrn_reflns_theta_min 3.825
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.523
_exptl_absorpt_correction_T_max 0.955
_exptl_absorpt_correction_T_min 0.704
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.368
_exptl_crystal_description plate
_exptl_crystal_F_000 1376
_exptl_crystal_size_max 0.300
_exptl_crystal_size_mid 0.150
_exptl_crystal_size_min 0.030
_refine_diff_density_max 0.410
_refine_diff_density_min -0.277
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.059
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 211
_refine_ls_number_reflns 3453
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.059
_refine_ls_R_factor_all 0.0430
_refine_ls_R_factor_gt 0.0388
_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^)+(0.0491P)^2^+3.5578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0997
_refine_ls_wR_factor_ref 0.1022
_reflns_number_gt 3119
_reflns_number_total 3453
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vm2314.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 2023524
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.658
_shelx_estimated_absorpt_t_max 0.956
_shelx_hkl_file
;
0 0 -2 7394.49 367.272 1
0 0 -3 4.61705 5.20995 1
0 0 -4 3294.41 166.528 1
0 0 -5-9.72618 11.4843 1
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0 0 -7 11.9533 9.85005 2
0 0 7 0.88551 9.61589 9
0 0 -7 6.21241 10.4810 1
0 0 -8 2988.40 162.680 2
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0 0 -8 3129.48 162.032 1
0 0 9 14.4204 11.9221 9
0 0 -9-1.34402 12.0562 2
0 0 9 4.01572 8.18243 8
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0 0 11 0.85613 10.7888 8
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0 0 -12 93.8334 19.9016 2
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22 -2 -2 550.838 36.4298 3
22 -2 -2 661.799 35.3905 30
22 -2 -2 723.936 35.6915 29
-22 -2 2 687.489 35.3499 40
22 2 -2 644.859 35.9614 43
22 -2 -2 601.285 35.0962 43
22 -2 -1 193.516 13.1445 29
22 2 -1 179.381 13.3831 43
22 -2 -1 180.276 12.7394 43
-22 -2 1 182.373 13.0225 40
22 -2 0 799.440 50.1713 3
22 -2 0 977.818 49.3491 29
22 2 0 927.032 49.5795 43
22 -2 0 933.174 49.1877 43
-22 -2 0 975.663 49.0882 40
22 -2 1 192.054 16.9394 3
22 2 1 239.936 15.8592 43
22 -2 1 246.284 15.5469 43
-22 -2 -1 234.814 15.5129 40
22 -2 1 222.912 15.5353 30
22 -2 1 265.173 15.9684 29
22 -2 2 154.910 12.5883 30
22 -2 2 197.974 13.0315 29
-22 -2 -2 175.732 12.5383 5
22 2 2 174.490 12.7375 43
22 -2 2 170.093 12.4861 43
-22 -2 -2 183.036 12.8001 40
-22 -2 -2 194.934 12.7527 4
22 -2 3 94.6215 10.3434 6
22 -2 3 115.024 9.91345 30
22 -2 3 128.842 10.4161 29
22 -2 3 93.3945 11.0227 3
-22 -2 -3 137.313 10.3483 5
-22 -2 -3 117.713 10.0053 4
22 2 3 109.222 9.98004 43
22 -2 3 118.451 9.88709 43
-22 -2 -3 112.770 10.3516 40
-22 -2 -4 77.2156 8.31209 4
-22 -2 -4 78.1764 8.31438 5
22 -2 4 48.5983 8.15376 6
22 -2 4 74.0384 8.14146 29
22 -2 4 55.2666 7.60831 30
-22 -2 -4 68.4171 8.03628 40
22 -2 4 67.4949 7.69454 43
22 -2 5 16.5013 6.32811 29
-22 -2 -5 9.33298 6.44088 5
22 -2 5 2.30954 6.03103 6
22 -2 5 15.2848 5.65265 43
-22 -2 -5 21.7069 6.52034 4
-22 -2 -6 316.209 16.8966 4
22 -2 6 287.437 17.1892 43
22 -2 6 266.380 17.3069 6
-22 -2 -6 275.765 16.6879 5
-22 -2 -7 235.117 13.7716 4
22 -2 7 218.194 14.0288 43
22 -2 7 206.888 14.1464 6
-22 -2 -7 257.126 13.8900 5
-22 -2 -8 72.3289 6.28433 5
22 -2 8 54.8070 6.11246 6
-22 -2 -8 73.4707 6.34281 4
22 -2 8 75.7931 6.51904 43
22 -2 9 215.547 13.2156 43
22 -2 9 257.443 13.8043 29
-22 -2 -10 221.926 12.6716 40
22 -2 10 237.179 12.8824 29
22 4 -3 202.701 11.3865 19
-22 4 2 86.6791 7.19235 15
-22 4 1 0.78939 4.99630 15
22 -4 -1-4.19656 3.09496 30
-22 4 0 73.1084 6.37112 15
22 -4 0 59.1872 5.05639 30
-22 4 -1 154.761 9.11563 15
22 -4 1 124.582 8.14760 30
-22 4 -2 107.977 7.17829 15
22 -4 2 89.5689 6.25072 30
23 1 -10 48.0779 4.98198 39
23 -1 -10 54.1195 5.17802 39
23 1 -9 456.501 23.3985 30
23 -1 -9 392.336 22.9365 30
23 1 -9 430.430 23.4058 39
23 -1 -9 481.172 23.8445 39
23 1 -8 8.86420 4.82574 30
23 -1 -8 13.6918 4.64150 30
23 1 -8 9.54327 4.97233 39
23 -1 -8 12.5629 5.43374 39
23 -1 -7 14.2987 5.40255 30
23 1 -7 6.00576 5.18668 39
23 -1 -6 118.731 9.36802 30
23 1 -5 14.4546 5.82305 30
23 -1 -5 10.5208 5.93551 30
23 -1 -4 168.603 11.7337 29
23 1 -4 160.419 11.5231 30
23 -1 -4 175.387 11.9554 30
23 -1 -3 297.802 20.0489 3
23 -1 -3 346.664 18.7851 29
23 1 -3 316.753 18.0621 30
23 -1 -3 302.218 18.7739 43
23 -1 -2 0.55399 8.30672 3
23 1 -2 4.86567 7.96330 3
23 1 -2 16.9752 5.62720 30
23 -1 -2 8.83608 6.00202 43
23 -1 -1-2.22646 8.38469 3
23 1 -1-1.63632 7.92555 3
23 -1 -1 18.8021 6.54787 30
23 -1 -1 15.0251 6.26810 43
23 -1 0 66.9574 10.0409 3
23 1 0 79.9952 10.4547 3
23 -1 0 70.8294 8.17439 30
23 1 0 80.7502 8.82808 43
23 -1 0 85.0996 8.74912 43
-23 -1 0 99.1133 8.81734 40
23 -1 1 1173.24 66.1652 3
23 1 1 1240.84 66.3672 3
23 1 1 1360.81 65.6011 43
23 -1 1 1408.52 65.6147 43
-23 -1 -1 1289.39 64.5492 40
23 -1 1 1127.33 64.1553 30
23 -1 2 62.9380 7.58797 29
23 -1 2 60.5229 7.43238 30
-23 1 -2 69.2601 8.91988 5
-23 -1 -2 82.7830 8.81629 5
-23 1 -2 79.8213 8.91060 4
-23 -1 -2 73.8798 8.70849 4
-23 -1 -2 73.4037 7.65838 40
23 1 2 54.5573 7.97070 43
23 -1 2 65.3848 8.01490 43
-23 1 -3 222.750 14.6691 4
-23 -1 -3 226.837 14.3875 4
-23 1 -3 219.933 14.7171 5
-23 -1 -3 224.381 14.4428 5
23 1 3 197.020 14.6188 6
23 1 3 220.047 14.5438 43
23 -1 3 222.666 14.4958 43
-23 -1 -3 224.449 13.8111 40
23 -1 3 221.028 14.0151 29
-23 1 -4 44.6033 7.43474 4
-23 -1 -4 45.1944 7.27215 4
23 -1 4 29.5206 7.10573 6
23 1 4 37.3075 6.75170 6
-23 1 -4 30.1651 7.54919 5
-23 -1 -4 46.4712 7.19347 5
23 -1 4 41.6417 6.06232 29
23 1 4 39.6367 6.59554 43
23 -1 4 45.2213 6.77524 43
-23 -1 -4 31.9315 6.27769 40
-23 1 -5 44.6932 7.04255 4
-23 -1 -5 47.0917 6.89921 4
-23 1 -5 45.4460 6.99916 5
-23 -1 -5 44.3743 7.05340 5
23 -1 5 30.2623 6.71740 6
23 1 5 37.3077 6.37984 6
23 -1 5 44.5334 5.72088 29
23 1 5 33.8409 5.99351 43
23 -1 5 47.8791 6.44465 43
-23 -1 -5 38.5582 5.88676 40
-23 1 -6 16.9147 6.02510 4
-23 -1 -6 13.3169 5.58489 4
-23 1 -6 13.9853 5.77845 5
-23 -1 -6 9.97216 5.52663 5
23 -1 6 6.64467 5.39796 6
23 1 6 3.80461 5.01882 6
-23 -1 -6 10.5411 4.46861 40
23 1 6 9.02325 4.71669 43
23 -1 6 7.57307 4.85912 43
23 -1 6 16.3343 4.45613 29
23 -1 7 536.436 30.7553 29
23 -1 7 594.538 31.6962 6
23 1 7 548.339 31.4010 6
23 1 7 580.681 31.2705 43
23 -1 7 659.524 31.6890 43
-23 1 -7 614.512 31.1496 5
-23 -1 -7 607.599 31.0246 5
-23 1 -7 594.278 31.0673 4
-23 -1 -7 614.916 31.0294 4
23 1 8 79.2723 6.47628 6
23 -1 8 81.3776 6.61787 6
-23 1 -8 77.0341 6.45108 5
-23 -1 -8 91.0327 6.40819 5
-23 1 -8 92.6357 6.58803 4
-23 -1 -8 102.150 6.54607 4
23 1 8 67.1211 6.04503 43
23 -1 8 84.5470 6.55856 43
-23 -3 5 15.7333 3.38164 17
-23 -3 4 0.13841 3.49957 17
23 -3 -3 285.935 15.4968 30
23 -3 -2 3.86676 3.42185 30
23 -3 -1 39.7364 4.57812 30
-23 -3 0 71.5060 5.13220 40
23 -3 0 71.1472 5.80820 30
23 -3 2 60.3412 5.01707 30
24 0 -7 3.26245 3.03751 30
24 0 -7-1.74501 3.17912 39
24 0 -6 186.304 11.1923 30
24 0 -6 197.379 11.4870 39
24 0 -5 1.51998 3.96495 39
24 0 -4 324.463 17.8801 30
24 0 -3 2.16893 3.95962 30
24 0 -2 13.1706 4.27032 30
24 0 -1 1.22606 4.68372 43
24 0 0 891.585 46.5342 43
24 0 1-3.85742 4.71545 43
24 0 2 64.9658 6.55540 43
24 0 3-4.48875 4.18659 43
24 0 4-0.23749 3.64540 43
24 0 5-1.63551 3.01219 43
24 -2 -2 90.2611 6.03605 30
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 76114
_shelx_res_file
;
TITL ZV-KB2 in C2/c
shelx.res
created by SHELXL-2019/3 at 12:07:29 on 25-Mar-2025
CELL 1.54184 19.2621 7.20455 23.1309 90.0000 92.2617 90.0000
ZERR 8.00 0.0002 0.00011 0.0003 0.0000 0.0012 0.0000
LATT 7
SYMM -X, +Y, 0.5-Z
SFAC C H B F N O Si
UNIT 128 136 8 16 16 8 8
TEMP -173.0
SIZE 0.03 0.15 0.30
FMAP 2
PLAN 5
ACTA
L.S. 13
BOND $H
CONF
WGHT 0.049100 3.557800
FVAR 0.62993
SI1 7 0.437459 0.282411 0.643678 11.00000 0.01979 0.02672 =
0.01639 0.00248 0.00028 0.00247
F1 4 0.207385 0.773086 0.348319 11.00000 0.02542 0.03569 =
0.03554 -0.00783 -0.01028 0.00588
F2 4 0.304129 0.916031 0.318037 11.00000 0.05475 0.01843 =
0.02134 0.00426 -0.00224 -0.00376
O1 6 0.389757 0.420581 0.534876 11.00000 0.01919 0.02130 =
0.01584 0.00091 0.00040 0.00140
C1 1 0.344700 0.800738 0.510524 11.00000 0.01912 0.02279 =
0.01937 -0.00111 0.00075 -0.00197
AFIX 43
H1 2 0.367195 0.754235 0.544828 11.00000 -1.20000
AFIX 0
C2 1 0.313324 0.972723 0.503845 11.00000 0.02075 0.02084 =
0.02482 -0.00436 0.00284 -0.00167
AFIX 43
H2 2 0.310273 1.066288 0.532573 11.00000 -1.20000
AFIX 0
C3 1 0.287009 0.982319 0.446764 11.00000 0.02109 0.01814 =
0.02545 0.00003 0.00239 0.00091
AFIX 43
H3 2 0.262664 1.085502 0.430357 11.00000 -1.20000
AFIX 0
N4 5 0.301045 0.824727 0.418359 11.00000 0.01872 0.01725 =
0.02057 0.00150 0.00078 -0.00106
B5 3 0.279394 0.781563 0.354695 11.00000 0.02531 0.01865 =
0.02165 0.00121 -0.00335 -0.00020
N6 5 0.311881 0.591016 0.341164 11.00000 0.02174 0.01850 =
0.01586 0.00205 -0.00063 -0.00376
C7 1 0.306248 0.501624 0.290149 11.00000 0.02416 0.02314 =
0.01694 0.00173 -0.00091 -0.00591
AFIX 43
H7 2 0.285003 0.551110 0.255735 11.00000 -1.20000
AFIX 0
C8 1 0.336245 0.325019 0.295128 11.00000 0.02465 0.02101 =
0.01942 -0.00237 0.00194 -0.00510
AFIX 43
H8 2 0.339222 0.235224 0.265252 11.00000 -1.20000
AFIX 0
C9 1 0.360700 0.306290 0.351823 11.00000 0.02209 0.01818 =
0.02072 0.00010 0.00111 -0.00237
AFIX 43
H9 2 0.383070 0.200181 0.368307 11.00000 -1.20000
AFIX 0
C9A 1 0.346297 0.474310 0.380850 11.00000 0.01844 0.01712 =
0.01844 0.00149 0.00023 -0.00315
C10 1 0.360316 0.532610 0.438202 11.00000 0.01605 0.01923 =
0.01831 0.00173 0.00215 -0.00394
C10A 1 0.337125 0.706890 0.456890 11.00000 0.01654 0.01938 =
0.01840 0.00144 0.00007 -0.00278
C11 1 0.401526 0.412620 0.476639 11.00000 0.01949 0.01903 =
0.01586 -0.00032 0.00074 -0.00316
C12 1 0.455533 0.295782 0.467515 11.00000 0.02018 0.01983 =
0.01952 -0.00017 0.00236 -0.00146
AFIX 43
H12 2 0.474219 0.265782 0.431281 11.00000 -1.20000
AFIX 0
C13 1 0.478525 0.227514 0.522414 11.00000 0.01845 0.01841 =
0.02171 0.00007 -0.00078 -0.00080
AFIX 43
H13 2 0.515816 0.143437 0.529818 11.00000 -1.20000
AFIX 0
C14 1 0.437519 0.304178 0.562647 11.00000 0.01730 0.01857 =
0.01824 0.00222 -0.00141 -0.00163
C15 1 0.451756 0.517572 0.675172 11.00000 0.02738 0.03772 =
0.02395 -0.00651 0.00162 -0.00450
AFIX 137
H15A 2 0.416726 0.603296 0.658774 11.00000 -1.50000
H15B 2 0.498208 0.561639 0.666085 11.00000 -1.50000
H15C 2 0.447867 0.511655 0.717248 11.00000 -1.50000
AFIX 0
C16 1 0.353033 0.184955 0.665625 11.00000 0.03173 0.03506 =
0.02489 0.00138 0.00591 -0.00661
AFIX 137
H16A 2 0.354477 0.165501 0.707587 11.00000 -1.50000
H16B 2 0.344600 0.066182 0.645926 11.00000 -1.50000
H16C 2 0.315546 0.271840 0.654924 11.00000 -1.50000
AFIX 0
C17 1 0.510909 0.120853 0.661926 11.00000 0.04126 0.05173 =
0.02573 0.00942 0.00093 0.02059
AFIX 137
H17A 2 0.553132 0.165821 0.644222 11.00000 -1.50000
H17B 2 0.499544 -0.003364 0.647107 11.00000 -1.50000
H17C 2 0.518595 0.115323 0.704025 11.00000 -1.50000
AFIX 0
HKLF 4
REM ZV-KB2 in C2/c
REM wR2 = 0.1022, GooF = S = 1.059, Restrained GooF = 1.059 for all data
REM R1 = 0.0388 for 3119 Fo > 4sig(Fo) and 0.0430 for all 3453 data
REM 211 parameters refined using 0 restraints
END
WGHT 0.0491 3.5579
REM Highest difference peak 0.410, deepest hole -0.277, 1-sigma level 0.052
Q1 1 0.4397 0.4166 0.6494 11.00000 0.05 0.41
Q2 1 0.3868 0.2304 0.6520 11.00000 0.05 0.39
Q3 1 0.4279 0.2877 0.6001 11.00000 0.05 0.33
Q4 1 0.4841 0.2063 0.6456 11.00000 0.05 0.30
Q5 1 0.3546 0.3760 0.3710 11.00000 0.05 0.28
;
_shelx_res_checksum 23521
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1 0.43746(2) 0.28241(6) 0.64368(2) 0.02098(13) Uani d 1 . .
F F1 0.20739(5) 0.77309(15) 0.34832(4) 0.0325(2) Uani d 1 . .
F F2 0.30413(6) 0.91603(13) 0.31804(4) 0.0316(2) Uani d 1 . .
O O1 0.38976(5) 0.42058(15) 0.53488(4) 0.0188(2) Uani d 1 . .
C C1 0.34470(7) 0.8007(2) 0.51052(6) 0.0204(3) Uani d 1 . .
H H1 0.367195 0.754235 0.544828 0.025 Uiso calc 1 . .
C C2 0.31332(8) 0.9727(2) 0.50384(7) 0.0221(3) Uani d 1 . .
H H2 0.310273 1.066288 0.532573 0.027 Uiso calc 1 . .
C C3 0.28701(8) 0.9823(2) 0.44676(7) 0.0215(3) Uani d 1 . .
H H3 0.262664 1.085502 0.430357 0.026 Uiso calc 1 . .
N N4 0.30104(6) 0.82473(18) 0.41836(5) 0.0188(3) Uani d 1 . .
B B5 0.27939(9) 0.7816(2) 0.35470(7) 0.0220(3) Uani d 1 . .
N N6 0.31188(6) 0.59102(18) 0.34116(5) 0.0187(3) Uani d 1 . .
C C7 0.30625(8) 0.5016(2) 0.29015(6) 0.0215(3) Uani d 1 . .
H H7 0.285003 0.551110 0.255735 0.026 Uiso calc 1 . .
C C8 0.33624(8) 0.3250(2) 0.29513(6) 0.0217(3) Uani d 1 . .
H H8 0.339222 0.235224 0.265252 0.026 Uiso calc 1 . .
C C9 0.36070(8) 0.3063(2) 0.35182(6) 0.0203(3) Uani d 1 . .
H H9 0.383070 0.200181 0.368307 0.024 Uiso calc 1 . .
C C9A 0.34630(7) 0.4743(2) 0.38085(6) 0.0180(3) Uani d 1 . .
C C10 0.36032(7) 0.5326(2) 0.43820(6) 0.0178(3) Uani d 1 . .
C C10A 0.33712(7) 0.7069(2) 0.45689(6) 0.0181(3) Uani d 1 . .
C C11 0.40153(7) 0.4126(2) 0.47664(6) 0.0181(3) Uani d 1 . .
C C12 0.45553(7) 0.2958(2) 0.46751(6) 0.0198(3) Uani d 1 . .
H H12 0.474219 0.265782 0.431281 0.024 Uiso calc 1 . .
C C13 0.47852(7) 0.2275(2) 0.52241(6) 0.0196(3) Uani d 1 . .
H H13 0.515816 0.143437 0.529818 0.023 Uiso calc 1 . .
C C14 0.43752(7) 0.3042(2) 0.56265(6) 0.0181(3) Uani d 1 . .
C C15 0.45176(9) 0.5176(3) 0.67517(7) 0.0297(4) Uani d 1 . .
H H15A 0.416726 0.603296 0.658774 0.044 Uiso calc 1 . .
H H15B 0.498208 0.561639 0.666085 0.044 Uiso calc 1 . .
H H15C 0.447867 0.511655 0.717248 0.044 Uiso calc 1 . .
C C16 0.35303(9) 0.1850(3) 0.66563(7) 0.0304(4) Uani d 1 . .
H H16A 0.354477 0.165501 0.707587 0.046 Uiso calc 1 . .
H H16B 0.344600 0.066182 0.645926 0.046 Uiso calc 1 . .
H H16C 0.315546 0.271840 0.654924 0.046 Uiso calc 1 . .
C C17 0.51091(10) 0.1209(3) 0.66193(8) 0.0396(5) Uani d 1 . .
H H17A 0.553132 0.165821 0.644222 0.059 Uiso calc 1 . .
H H17B 0.499544 -0.003364 0.647107 0.059 Uiso calc 1 . .
H H17C 0.518595 0.115323 0.704025 0.059 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si1 0.0198(2) 0.0267(2) 0.0164(2) 0.00247(16) 0.00028(14) 0.00248(15)
F1 0.0254(5) 0.0357(6) 0.0355(5) 0.0059(4) -0.0103(4) -0.0078(4)
F2 0.0547(6) 0.0184(5) 0.0213(4) -0.0038(4) -0.0022(4) 0.0043(4)
O1 0.0192(5) 0.0213(5) 0.0158(5) 0.0014(4) 0.0004(4) 0.0009(4)
C1 0.0191(7) 0.0228(8) 0.0194(7) -0.0020(5) 0.0007(5) -0.0011(6)
C2 0.0208(7) 0.0208(8) 0.0248(7) -0.0017(6) 0.0028(5) -0.0044(6)
C3 0.0211(7) 0.0181(7) 0.0255(7) 0.0009(6) 0.0024(5) 0.0000(6)
N4 0.0187(6) 0.0173(6) 0.0206(6) -0.0011(5) 0.0008(4) 0.0015(5)
B5 0.0253(8) 0.0186(8) 0.0216(8) -0.0002(6) -0.0034(6) 0.0012(6)
N6 0.0217(6) 0.0185(6) 0.0159(5) -0.0038(5) -0.0006(4) 0.0020(5)
C7 0.0242(7) 0.0231(8) 0.0169(6) -0.0059(6) -0.0009(5) 0.0017(6)
C8 0.0246(7) 0.0210(8) 0.0194(7) -0.0051(6) 0.0019(5) -0.0024(6)
C9 0.0221(7) 0.0182(7) 0.0207(7) -0.0024(5) 0.0011(5) 0.0001(6)
C9A 0.0184(6) 0.0171(7) 0.0184(7) -0.0031(5) 0.0002(5) 0.0015(5)
C10 0.0161(6) 0.0192(7) 0.0183(6) -0.0039(5) 0.0021(5) 0.0017(5)
C10A 0.0165(6) 0.0194(7) 0.0184(6) -0.0028(5) 0.0001(5) 0.0014(5)
C11 0.0195(6) 0.0190(7) 0.0159(6) -0.0032(5) 0.0007(5) -0.0003(5)
C12 0.0202(7) 0.0198(7) 0.0195(7) -0.0015(5) 0.0024(5) -0.0002(5)
C13 0.0184(6) 0.0184(7) 0.0217(7) -0.0008(5) -0.0008(5) 0.0001(6)
C14 0.0173(6) 0.0186(7) 0.0182(6) -0.0016(5) -0.0014(5) 0.0022(5)
C15 0.0274(8) 0.0377(10) 0.0239(8) -0.0045(7) 0.0016(6) -0.0065(7)
C16 0.0317(8) 0.0351(10) 0.0249(8) -0.0066(7) 0.0059(6) 0.0014(7)
C17 0.0413(10) 0.0517(12) 0.0257(8) 0.0206(9) 0.0009(7) 0.0094(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C16 Si1 C15 . . 110.75(8) ?
C16 Si1 C17 . . 111.45(9) ?
C15 Si1 C17 . . 112.33(9) ?
C16 Si1 C14 . . 109.78(7) ?
C15 Si1 C14 . . 107.96(7) ?
C17 Si1 C14 . . 104.30(7) ?
C11 O1 C14 . . 107.27(11) ?
C2 C1 C10A . . 107.47(13) ?
C2 C1 H1 . . 126.3 ?
C10A C1 H1 . . 126.3 ?
C1 C2 C3 . . 106.87(14) ?
C1 C2 H2 . . 126.6 ?
C3 C2 H2 . . 126.6 ?
N4 C3 C2 . . 110.34(14) ?
N4 C3 H3 . . 124.8 ?
C2 C3 H3 . . 124.8 ?
C3 N4 C10A . . 107.83(12) ?
C3 N4 B5 . . 125.69(13) ?
C10A N4 B5 . . 126.47(13) ?
F2 B5 F1 . . 109.38(13) ?
F2 B5 N6 . . 110.22(13) ?
F1 B5 N6 . . 110.46(13) ?
F2 B5 N4 . . 110.87(13) ?
F1 B5 N4 . . 109.90(13) ?
N6 B5 N4 . . 105.98(12) ?
C7 N6 C9A . . 107.99(13) ?
C7 N6 B5 . . 125.70(13) ?
C9A N6 B5 . . 126.05(12) ?
N6 C7 C8 . . 110.13(13) ?
N6 C7 H7 . . 124.9 ?
C8 C7 H7 . . 124.9 ?
C9 C8 C7 . . 106.90(13) ?
C9 C8 H8 . . 126.5 ?
C7 C8 H8 . . 126.5 ?
C8 C9 C9A . . 107.48(14) ?
C8 C9 H9 . . 126.3 ?
C9A C9 H9 . . 126.3 ?
N6 C9A C10 . . 120.63(13) ?
N6 C9A C9 . . 107.48(12) ?
C10 C9A C9 . . 131.89(14) ?
C10A C10 C9A . . 120.31(13) ?
C10A C10 C11 . . 121.03(13) ?
C9A C10 C11 . . 118.62(13) ?
N4 C10A C10 . . 120.19(13) ?
N4 C10A C1 . . 107.49(13) ?
C10 C10A C1 . . 132.29(14) ?
C12 C11 O1 . . 109.51(12) ?
C12 C11 C10 . . 132.48(13) ?
O1 C11 C10 . . 117.84(12) ?
C11 C12 C13 . . 106.83(13) ?
C11 C12 H12 . . 126.6 ?
C13 C12 H12 . . 126.6 ?
C14 C13 C12 . . 107.62(13) ?
C14 C13 H13 . . 126.2 ?
C12 C13 H13 . . 126.2 ?
C13 C14 O1 . . 108.76(12) ?
C13 C14 Si1 . . 132.11(11) ?
O1 C14 Si1 . . 119.11(10) ?
Si1 C15 H15A . . 109.5 ?
Si1 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
Si1 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
Si1 C16 H16A . . 109.5 ?
Si1 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
Si1 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
Si1 C17 H17A . . 109.5 ?
Si1 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
Si1 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C16 . 1.8602(17) ?
Si1 C15 . 1.8604(19) ?
Si1 C17 . 1.8675(18) ?
Si1 C14 . 1.8809(15) ?
F1 B5 . 1.390(2) ?
F2 B5 . 1.384(2) ?
O1 C11 . 1.3760(17) ?
O1 C14 . 1.3841(17) ?
C1 C2 . 1.385(2) ?
C1 C10A . 1.415(2) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.397(2) ?
C2 H2 . 0.9500 ?
C3 N4 . 1.345(2) ?
C3 H3 . 0.9500 ?
N4 C10A . 1.3961(19) ?
N4 B5 . 1.546(2) ?
B5 N6 . 1.546(2) ?
N6 C7 . 1.3450(19) ?
N6 C9A . 1.3932(19) ?
C7 C8 . 1.400(2) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.382(2) ?
C8 H8 . 0.9500 ?
C9 C9A . 1.417(2) ?
C9 H9 . 0.9500 ?
C9A C10 . 1.407(2) ?
C10 C10A . 1.406(2) ?
C10 C11 . 1.453(2) ?
C11 C12 . 1.361(2) ?
C12 C13 . 1.416(2) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.361(2) ?
C13 H13 . 0.9500 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 O1 . 0.95 2.46 2.9210(18) 110 yes
C17 H17A Cg4 5_666 0.98 2.93 3.906(2) 172 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1 C2 C3 . . . . 0.08(16) ?
C1 C2 C3 N4 . . . . -0.19(17) ?
C2 C3 N4 C10A . . . . 0.21(17) ?
C2 C3 N4 B5 . . . . 179.00(13) ?
C3 N4 B5 F2 . . . . 56.52(19) ?
C10A N4 B5 F2 . . . . -124.92(15) ?
C3 N4 B5 F1 . . . . -64.52(19) ?
C10A N4 B5 F1 . . . . 114.04(16) ?
C3 N4 B5 N6 . . . . 176.11(13) ?
C10A N4 B5 N6 . . . . -5.32(19) ?
F2 B5 N6 C7 . . . . -59.55(19) ?
F1 B5 N6 C7 . . . . 61.44(19) ?
N4 B5 N6 C7 . . . . -179.57(13) ?
F2 B5 N6 C9A . . . . 126.96(14) ?
F1 B5 N6 C9A . . . . -112.05(15) ?
N4 B5 N6 C9A . . . . 6.94(19) ?
C9A N6 C7 C8 . . . . 0.33(16) ?
B5 N6 C7 C8 . . . . -174.14(13) ?
N6 C7 C8 C9 . . . . 0.42(17) ?
C7 C8 C9 C9A . . . . -0.98(16) ?
C7 N6 C9A C10 . . . . 179.29(13) ?
B5 N6 C9A C10 . . . . -6.3(2) ?
C7 N6 C9A C9 . . . . -0.93(15) ?
B5 N6 C9A C9 . . . . 173.51(13) ?
C8 C9 C9A N6 . . . . 1.19(16) ?
C8 C9 C9A C10 . . . . -179.06(15) ?
N6 C9A C10 C10A . . . . 2.7(2) ?
C9 C9A C10 C10A . . . . -177.04(14) ?
N6 C9A C10 C11 . . . . -174.78(12) ?
C9 C9A C10 C11 . . . . 5.5(2) ?
C3 N4 C10A C10 . . . . -178.23(13) ?
B5 N4 C10A C10 . . . . 3.0(2) ?
C3 N4 C10A C1 . . . . -0.15(16) ?
B5 N4 C10A C1 . . . . -178.93(13) ?
C9A C10 C10A N4 . . . . -1.1(2) ?
C11 C10 C10A N4 . . . . 176.29(12) ?
C9A C10 C10A C1 . . . . -178.63(15) ?
C11 C10 C10A C1 . . . . -1.2(2) ?
C2 C1 C10A N4 . . . . 0.04(16) ?
C2 C1 C10A C10 . . . . 177.79(15) ?
C14 O1 C11 C12 . . . . -0.46(16) ?
C14 O1 C11 C10 . . . . -176.34(12) ?
C10A C10 C11 C12 . . . . -143.13(16) ?
C9A C10 C11 C12 . . . . 34.3(2) ?
C10A C10 C11 O1 . . . . 31.60(19) ?
C9A C10 C11 O1 . . . . -150.95(13) ?
O1 C11 C12 C13 . . . . 0.06(17) ?
C10 C11 C12 C13 . . . . 175.12(15) ?
C11 C12 C13 C14 . . . . 0.38(17) ?
C12 C13 C14 O1 . . . . -0.67(17) ?
C12 C13 C14 Si1 . . . . -178.96(12) ?
C11 O1 C14 C13 . . . . 0.70(15) ?
C11 O1 C14 Si1 . . . . 179.25(10) ?
C16 Si1 C14 C13 . . . . -119.49(15) ?
C15 Si1 C14 C13 . . . . 119.69(15) ?
C17 Si1 C14 C13 . . . . 0.03(18) ?
C16 Si1 C14 O1 . . . . 62.36(13) ?
C15 Si1 C14 O1 . . . . -58.47(13) ?
C17 Si1 C14 O1 . . . . -178.13(12) ?