#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:58:27 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572200.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_1572200
loop_
_publ_author_name
'Fan, Zi-Heng'
'Kang, Jia-Xin'
'Jia, Sihan'
'Pan, Qiao-Jing'
'Cao, Lei'
'Chen, Xi-Meng'
'Xu, Cong-Qiao'
'Ma, Yan-Na'
'Chen, Xuenian'
_publ_section_title
;
Triborane (B3H7)-mediated regioselective
substitution reactions of pyridine derivatives.
;
_journal_issue 34
_journal_name_full 'Chemical science'
_journal_page_first 13923
_journal_page_last 13929
_journal_paper_doi 10.1039/d4sc03109a
_journal_volume 15
_journal_year 2024
_chemical_formula_moiety 'C9 H20 B3 N'
_chemical_formula_sum 'C9 H20 B3 N'
_chemical_formula_weight 174.69
_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 mixed
_atom_sites_solution_primary dual
_audit_creation_date 2023-09-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-11-15 deposited with the CCDC. 2024-07-19 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 105.554(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.9799(3)
_cell_length_b 8.8926(3)
_cell_length_c 15.2066(4)
_cell_measurement_reflns_used 2304
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 71.0960
_cell_measurement_theta_min 5.1070
_cell_volume 1169.85(7)
_computing_cell_refinement 'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection 'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction 'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature 293
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -71.00 -26.00 1.00 1.00 -- -35.62 92.00 0.00 45
2 \w -9.00 21.00 1.00 1.00 -- -35.62 92.00 0.00 30
3 \w 58.00 84.00 1.00 2.38 -- 106.81 -92.00-111.00 26
4 \w 104.00 175.00 1.00 2.38 -- 106.81 92.00 0.00 71
5 \w -70.00 -41.00 1.00 1.00 -- -35.62-178.00 60.00 29
6 \w -97.00 -21.00 1.00 1.00 -- -35.62 -57.00-180.00 76
7 \w 27.00 68.00 1.00 1.00 -- 35.62 -92.00-111.00 41
8 \w 66.00 97.00 1.00 1.00 -- 35.62 178.00 150.00 31
9 \w 63.00 108.00 1.00 1.00 -- 35.62-178.00-150.00 45
10 \w 13.00 74.00 1.00 1.00 -- 35.62 -99.00-180.00 61
11 \w 64.00 91.00 1.00 2.38 -- 106.81-111.00 90.00 27
12 \w 38.00 124.00 1.00 2.38 -- 106.81 -45.00 -90.00 86
13 \w 120.00 150.00 1.00 2.38 -- 106.81 111.00-180.00 30
14 \w 105.00 170.00 1.00 2.38 -- 106.81 77.00-150.00 65
15 \w 39.00 103.00 1.00 2.38 -- 106.81 -95.00 -60.00 64
16 \w 41.00 125.00 1.00 2.38 -- 106.81 -61.00 90.00 84
17 \w 117.00 158.00 1.00 2.38 -- 106.81 77.00 60.00 41
18 \w 104.00 171.00 1.00 2.38 -- 106.81 45.00 -60.00 67
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0626711000
_diffrn_orient_matrix_UB_12 -0.0913880000
_diffrn_orient_matrix_UB_13 0.0685473000
_diffrn_orient_matrix_UB_21 0.0406417000
_diffrn_orient_matrix_UB_22 0.1304591000
_diffrn_orient_matrix_UB_23 0.0689911000
_diffrn_orient_matrix_UB_31 -0.1614743000
_diffrn_orient_matrix_UB_32 0.0680946000
_diffrn_orient_matrix_UB_33 -0.0401658000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0187
_diffrn_reflns_av_unetI/netI 0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 4882
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 71.332
_diffrn_reflns_theta_min 5.113
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 0.383
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.80007
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour 'clear light white'
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_modifier light
_exptl_crystal_colour_primary white
_exptl_crystal_density_diffrn 0.992
_exptl_crystal_description plate
_exptl_crystal_F_000 384
_exptl_crystal_size_max 0.001
_exptl_crystal_size_mid 0.001
_exptl_crystal_size_min 0.001
_refine_diff_density_max 0.140
_refine_diff_density_min -0.144
_refine_diff_density_rms 0.026
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.095
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 169
_refine_ls_number_reflns 2230
_refine_ls_number_restraints 66
_refine_ls_restrained_S_all 1.095
_refine_ls_R_factor_all 0.0534
_refine_ls_R_factor_gt 0.0475
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.0791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1362
_refine_ls_wR_factor_ref 0.1423
_reflns_Friedel_coverage 0.000
_reflns_number_gt 1877
_reflns_number_total 2230
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d4sc03109a2.cif
_cod_data_source_block 20230920-fzh_auto
_cod_depositor_comments
'Adding full bibliography for 1572200--1572201.cif.'
_cod_database_code 1572200
_shelx_shelxl_version_number 2018/3
_chemical_oxdiff_formula 'C1 N1 B1 O1 F1'
_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_max 1.000
_shelx_estimated_absorpt_t_min 1.000
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C4 \\sim C1A \\sim C1 \\sim C7A \\sim C7: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
C4
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
C4, C1A, C7A
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
C7, C1, C4
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(1)
Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C7)=Sof(H7C)=Sof(H7D)=Sof(H7E)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
C1(H1A,H1B), C1A(H1AA,H1AB)
5.b Aromatic/amide H refined with riding coordinates:
C5(H5), C3(H3)
5.c Idealised Me refined as rotating group:
C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C7(H7C,H7D,H7E), C7A(H7AA,H7AB,H7AC)
;
_smtbx_masks_void_probe_radius 0.3
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_file
;
TITL 20230920-fzh_auto_a.res in P2(1)/c
20230920-fzh_auto.res
created by SHELXL-2018/3 at 20:30:41 on 21-Sep-2023
REM Old TITL 20230920-FZH_auto in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.219, Rweak 0.419, Alpha 0.026
REM 0.648 for 155 systematic absences, Orientation as input
REM Formula found by SHELXT: C9 B3 C11
CELL 1.54184 8.9799 8.8926 15.2066 90 105.554 90
ZERR 4 0.0003 0.0003 0.0004 0 0.003 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H B N
UNIT 36 80 12 4
SIMU 0.01 0.02 2 C4
RIGU 0.01 0.02 C4
RIGU 0.01 0.02 C4 C1A C7A
RIGU 0.01 0.02 C7 C1 C4
SIMU 0.01 0.02 2 C4 C1A C1 C7A C7
L.S. 20
PLAN 20
SIZE 0.001 0.001 0.001
TEMP 19.85
CONF
MORE -1
BOND $H
fmap 2
acta
ABIN
REM
REM
REM
WGHT 0.073700 0.079100
FVAR 1.31894 0.67010
N1 4 0.180921 0.349636 0.607544 11.00000 0.04477 0.04835 =
0.04271 -0.00488 0.00880 0.00011
C6 1 0.162229 0.331219 0.516034 11.00000 0.04997 0.05184 =
0.04355 -0.00555 0.00831 0.00271
C2 1 0.218209 0.490147 0.643912 11.00000 0.05435 0.05051 =
0.04867 -0.00877 0.00842 0.00140
C5 1 0.187218 0.448894 0.462930 11.00000 0.05859 0.06479 =
0.04284 0.00210 0.00930 0.00660
AFIX 43
H5 2 0.172450 0.433684 0.400670 11.00000 -1.20000
AFIX 0
C4 1 0.233464 0.588529 0.499330 11.00000 0.05699 0.05840 =
0.05748 0.01160 0.00493 0.00298
C3 1 0.246656 0.606044 0.591102 11.00000 0.06598 0.04502 =
0.06295 -0.00357 0.00451 -0.00143
AFIX 43
H3 2 0.275706 0.699189 0.618068 11.00000 -1.20000
AFIX 0
C12 1 0.112595 0.183478 0.470659 11.00000 0.09613 0.06021 =
0.05423 -0.01601 0.01214 -0.00525
AFIX 137
H12A 2 0.192438 0.110217 0.492620 11.00000 -1.50000
H12B 2 0.094086 0.194384 0.405810 11.00000 -1.50000
H12C 2 0.019396 0.150980 0.484416 11.00000 -1.50000
AFIX 0
C13 1 0.223692 0.521076 0.741335 11.00000 0.10269 0.07204 =
0.05705 -0.02297 0.02161 -0.00615
AFIX 137
H13A 2 0.123112 0.505215 0.750414 11.00000 -1.50000
H13B 2 0.254867 0.623363 0.755914 11.00000 -1.50000
H13C 2 0.296619 0.454516 0.780254 11.00000 -1.50000
AFIX 0
B7 3 0.162592 0.217524 0.674049 11.00000 0.05680 0.06056 =
0.05123 0.00145 0.01437 -0.00827
B9 3 0.353322 0.180307 0.754181 11.00000 0.06687 0.07864 =
0.05892 0.01645 0.00804 -0.00381
B8 3 0.261453 0.037103 0.682657 11.00000 0.10172 0.05988 =
0.08233 0.01311 0.01257 0.00209
PART 1
C1 1 0.259694 0.719109 0.445052 21.00000 0.05992 0.07222 =
0.07914 0.02579 0.01858 0.01010
AFIX 23
H1A 2 0.230091 0.811293 0.470015 21.00000 -1.20000
H1B 2 0.197946 0.709336 0.382338 21.00000 -1.20000
AFIX 0
C7 1 0.431624 0.723520 0.448757 21.00000 0.07275 0.11422 =
0.08739 0.04268 0.02609 0.00149
AFIX 137
H7C 2 0.450826 0.805880 0.412472 21.00000 -1.50000
H7D 2 0.460351 0.630900 0.425292 21.00000 -1.50000
H7E 2 0.491554 0.736548 0.510830 21.00000 -1.50000
AFIX 0
PART 2
C1A 1 0.293566 0.702181 0.435447 -21.00000 0.08601 0.08756 =
0.07134 0.03279 0.01182 -0.00838
AFIX 23
H1AA 2 0.323826 0.642878 0.389545 -21.00000 -1.20000
H1AB 2 0.206368 0.763500 0.403689 -21.00000 -1.20000
AFIX 0
C7A 1 0.416149 0.799704 0.474319 -21.00000 0.08939 0.08319 =
0.08092 0.01010 0.02898 -0.00805
AFIX 137
H7AA 2 0.447625 0.851081 0.426747 -21.00000 -1.50000
H7AB 2 0.501556 0.742925 0.510694 -21.00000 -1.50000
H7AC 2 0.383231 0.871907 0.512141 -21.00000 -1.50000
AFIX 0
PART 0
H7A 2 0.097359 0.125516 0.631805 11.00000 0.07552
H9A 2 0.436032 0.258868 0.733680 11.00000 0.07876
H9B 2 0.348137 0.189855 0.827205 11.00000 0.09618
H8A 2 0.301948 0.004595 0.621037 11.00000 0.10196
H9C 2 0.397646 0.054553 0.744593 11.00000 0.11090
H8B 2 0.198497 -0.048829 0.712462 11.00000 0.11063
H7B 2 0.090265 0.255022 0.719330 11.00000 0.06878
HKLF 4
REM 20230920-fzh_auto_a.res in P2(1)/c
REM wR2 = 0.1423, GooF = S = 1.095, Restrained GooF = 1.095 for all data
REM R1 = 0.0475 for 1877 Fo > 4sig(Fo) and 0.0534 for all 2230 data
REM 169 parameters refined using 66 restraints
END
WGHT 0.0739 0.0786
REM Highest difference peak 0.140, deepest hole -0.144, 1-sigma level 0.026
Q1 1 0.3069 0.5653 0.4817 11.00000 0.05 0.14
Q2 1 0.2379 0.6760 0.3554 11.00000 0.05 0.14
Q3 1 0.2363 0.3726 0.4986 11.00000 0.05 0.12
Q4 1 0.1625 0.7973 0.4331 11.00000 0.05 0.12
Q5 1 0.2590 0.1533 0.6982 11.00000 0.05 0.12
Q6 1 0.2941 0.5199 0.6249 11.00000 0.05 0.11
Q7 1 0.2998 0.5753 0.5638 11.00000 0.05 0.11
Q8 1 0.4746 0.8186 0.5435 11.00000 0.05 0.11
Q9 1 0.2198 -0.0154 0.6075 11.00000 0.05 0.10
Q10 1 0.1801 0.4493 0.7829 11.00000 0.05 0.09
Q11 1 0.5053 0.6614 0.4779 11.00000 0.05 0.08
Q12 1 0.0995 0.3010 0.6245 11.00000 0.05 0.08
Q13 1 0.4363 0.1861 0.7235 11.00000 0.05 0.08
Q14 1 0.1944 0.1472 0.4234 11.00000 0.05 0.08
Q15 1 0.2659 0.4184 0.4011 11.00000 0.05 0.08
Q16 1 0.2584 0.2214 0.7483 11.00000 0.05 0.08
Q17 1 0.0529 0.1602 0.6630 11.00000 0.05 0.08
Q18 1 0.2429 -0.0706 0.6944 11.00000 0.05 0.07
Q19 1 0.2219 0.1321 0.4643 11.00000 0.05 0.07
Q20 1 0.3689 0.1194 0.8085 11.00000 0.05 0.07
;
_shelx_res_checksum 7401
_shelx_hkl_file
;
0 0 -2 5429.25 67.02
0 0 -3 0.14 0.32
0 0 -4 4124.21 53.22
0 0 -5 -0.09 0.26
0 0 -6 8.90 1.15
0 0 6 8.69 1.57
0 0 7 0.63 0.64
0 0 -7 0.03 0.40
0 0 8 1003.01 21.99
0 0 9 0.36 1.10
0 0 10 13.04 2.55
0 0 11 -0.45 1.29
0 0 -12 94.81 4.36
0 0 -12 87.18 5.52
0 0 -13 0.26 0.68
0 0 -13 0.77 0.79
0 0 -14 222.53 7.17
0 0 -15 -0.83 0.72
0 0 -16 0.37 0.47
0 0 -17 -0.27 0.40
0 0 -18 4.83 0.65
0 -1 0 0.14 0.10
0 -1 1 7849.35 96.75
0 -1 2 2924.59 38.81
0 1 -2 2877.75 37.99
0 1 -3 663.90 11.36
0 -1 3 665.81 12.09
0 1 -3 638.94 10.02
0 -1 4 51.24 3.01
0 1 -4 52.67 2.79
0 1 -4 49.35 2.60
0 1 -4 48.99 1.84
0 -1 5 579.39 13.02
0 1 -5 557.91 11.70
0 1 -6 29.37 2.41
0 -1 6 31.06 2.95
0 1 -7 169.74 6.38
0 -1 7 170.75 7.76
0 1 8 25.61 2.90
0 1 -8 30.20 2.77
0 -1 8 33.95 3.70
0 -1 9 295.47 12.52
0 1 9 253.75 10.12
0 1 10 16.82 2.67
0 -1 10 25.46 3.93
0 1 11 14.93 2.73
0 1 -11 18.16 2.38
0 -1 -11 18.97 1.82
0 -1 11 15.43 3.54
0 1 -11 20.98 1.95
0 -1 -11 21.30 2.68
0 1 -12 13.95 1.64
0 1 -12 11.22 2.05
0 -1 -12 15.04 1.71
0 1 -13 40.30 2.88
0 -1 -13 45.14 3.01
0 1 -13 41.09 3.87
0 -1 -14 13.03 1.70
0 1 -14 10.98 1.54
0 1 -14 9.51 1.99
0 1 -15 3.68 0.91
0 -1 -15 3.43 0.88
0 -1 -16 4.41 0.94
0 1 -16 11.56 1.41
0 1 -17 0.81 0.39
0 1 17 -0.17 0.34
0 -1 -17 0.83 0.42
0 -2 0 332.54 6.50
0 -2 1 763.81 12.65
0 2 -2 3028.91 41.30
0 -2 2 3020.66 41.29
0 -2 3 1575.69 24.85
0 2 -3 1550.24 24.32
0 2 -4 66.96 3.56
0 -2 4 74.40 4.21
0 2 -4 67.42 2.98
0 2 -5 3.83 0.67
0 2 -5 1.95 1.02
0 2 -5 3.12 0.98
0 2 -6 13.04 1.88
0 -2 6 11.22 2.27
0 2 -7 46.84 3.66
0 -2 7 53.44 4.94
0 -2 8 301.78 12.99
0 2 -8 244.47 9.26
0 -2 9 29.64 4.22
0 2 -9 30.77 3.31
0 2 9 26.14 3.13
0 -2 10 6.34 2.01
0 2 10 4.52 1.41
0 2 -11 245.95 9.44
0 -2 -11 235.18 6.88
0 2 -11 241.41 7.05
0 2 -12 3.16 0.81
0 2 -12 2.06 0.86
0 -2 -12 4.53 0.93
0 2 -13 3.79 1.19
0 2 -13 3.14 0.99
0 -2 -13 2.27 0.78
0 2 -14 25.19 2.18
0 -2 -14 27.47 2.31
0 2 -14 29.25 3.21
0 2 -15 16.64 1.70
0 -2 -15 17.61 1.76
0 2 -15 19.88 2.56
0 2 16 -0.53 0.53
0 -2 -16 0.31 0.38
0 2 -16 -0.40 0.46
0 -2 -17 1.42 0.44
0 2 -17 1.16 0.48
0 2 17 0.72 0.48
0 3 0 0.01 0.15
0 -3 1 168.04 5.28
0 3 -1 172.51 5.74
0 -3 2 751.04 14.53
0 3 -2 781.57 15.22
0 -3 3 46.14 3.16
0 3 -3 51.10 3.40
0 -3 4 778.68 16.52
0 3 -4 736.89 16.15
0 3 -5 504.89 13.39
0 -3 5 514.60 13.73
0 3 -5 536.68 12.03
0 3 -6 675.43 16.65
0 -3 6 684.53 17.42
0 3 -6 683.85 17.34
0 -3 7 202.89 9.44
0 3 -7 210.94 9.10
0 -3 8 5.56 1.66
0 3 -8 5.05 1.54
0 3 -9 199.77 9.48
0 -3 9 172.51 9.99
0 3 -10 1.68 1.05
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0 3 -11 261.27 10.12
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0 0 0 0.00 0.00
TITL 20230920-FZH_auto in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 8.979947 8.892547 15.206568 90.0000 105.5540 90.0000
ZERR 13.00 0.000252 0.000270 0.000434 0.0000 0.0029 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C B N O F
UNIT 13.00 13.00 13.00 13.00 13.00
TREF
HKLF 4
END
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5 4 10 0.0004 0.0033
5 4 11 -0.1108 -0.0051
5 4 12 0.0003 -0.0020
5 5 0 0.0705 -0.0022
5 5 1 0.0357 -0.0023
5 5 2 -0.0736 -0.0009
5 5 3 -0.1122 -0.0009
5 5 4 -0.0236 0.0017
5 5 5 -0.0203 0.0004
5 5 6 0.1400 -0.0007
5 5 7 0.1540 0.0008
5 5 8 0.0610 -0.0043
5 5 9 -0.0160 0.0035
5 5 10 -0.1072 -0.0008
5 5 11 0.0575 0.0008
5 6 0 -0.1875 0.0021
5 6 1 0.0141 0.0032
5 6 2 0.1204 0.0023
5 6 3 0.0052 0.0023
5 6 4 -0.2585 0.0011
5 6 5 -0.2221 0.0002
5 6 6 -0.0143 -0.0011
5 6 7 -0.1185 -0.0033
5 6 8 0.0279 0.0007
5 6 9 0.0063 0.0018
5 6 10 0.1408 -0.0051
5 7 0 0.0123 -0.0018
5 7 1 0.1231 0.0004
5 7 2 -0.0745 -0.0012
5 7 3 0.0292 -0.0002
5 7 4 0.0078 0.0015
5 7 5 0.1066 0.0003
5 7 6 0.2459 0.0005
5 7 7 -0.0405 0.0013
5 7 8 -0.1851 0.0030
5 8 0 0.0366 -0.0005
5 8 1 -0.0400 -0.0007
5 8 2 -0.0260 -0.0004
5 8 3 -0.1079 0.0015
5 8 4 -0.0524 0.0010
5 8 5 -0.0092 -0.0029
5 8 6 0.0462 0.0011
5 9 0 -0.0700 0.0011
5 9 1 0.1091 0.0026
5 9 2 -0.0718 0.0032
5 9 3 -0.1614 0.0054
6 0 0 -0.2576 -0.0021
6 0 2 -0.0376 0.0161
6 0 4 0.1258 0.0090
6 0 6 0.0948 -0.0029
6 0 8 -0.0514 -0.0032
6 0 10 0.0619 -0.0075
6 0 12 -0.1284 0.0007
6 1 0 0.0593 -0.0021
6 1 1 0.2444 0.0019
6 1 3 -0.0103 -0.0021
6 1 4 -0.0480 -0.0049
6 1 5 -0.1149 -0.0050
6 1 6 -0.0425 0.0056
6 1 7 -0.0050 0.0004
6 1 8 -0.0372 -0.0049
6 1 9 0.0826 0.0042
6 1 10 0.1027 -0.0014
6 1 11 0.0524 -0.0001
6 1 12 0.0252 0.0015
6 2 0 -0.0188 0.0078
6 2 1 0.1268 0.0045
6 2 2 -0.1629 0.0007
6 2 3 0.0326 0.0014
6 2 4 -0.1792 0.0035
6 2 5 -0.2114 0.0015
6 2 6 -0.0125 0.0033
6 2 7 -0.1445 0.0022
6 2 8 -0.0706 0.0000
6 2 9 0.0471 -0.0011
6 2 10 -0.0234 -0.0006
6 2 11 0.0445 0.0050
6 3 0 0.0808 0.0007
6 3 1 0.1810 -0.0009
6 3 2 -0.0001 0.0013
6 3 3 0.0278 0.0023
6 3 4 0.0026 -0.0026
6 3 5 0.2457 0.0026
6 3 6 -0.0432 -0.0006
6 3 7 0.0151 -0.0005
6 3 8 0.1044 0.0011
6 3 9 0.0465 0.0017
6 3 10 0.1245 -0.0018
6 3 11 -0.1619 -0.0004
6 4 0 -0.0213 0.0028
6 4 1 -0.0518 0.0035
6 4 2 -0.1159 0.0036
6 4 3 0.0100 0.0038
6 4 4 -0.2602 0.0021
6 4 5 0.0584 0.0025
6 4 6 0.1170 0.0019
6 4 7 -0.0659 0.0020
6 4 8 0.0367 -0.0006
6 4 9 0.1376 -0.0036
6 4 10 0.0535 0.0018
6 5 0 0.1603 -0.0012
6 5 1 0.0775 -0.0018
6 5 2 -0.0068 -0.0007
6 5 3 0.2546 -0.0024
6 5 4 0.1540 -0.0002
6 5 5 0.0826 0.0012
6 5 6 -0.2448 -0.0007
6 5 7 0.0322 -0.0003
6 5 8 0.0173 -0.0031
6 5 9 -0.1312 -0.0027
6 6 0 -0.0754 0.0032
6 6 1 -0.0592 0.0004
6 6 2 0.0333 0.0026
6 6 3 0.0283 0.0008
6 6 4 0.0675 -0.0003
6 6 5 0.1937 -0.0013
6 6 6 0.0730 -0.0011
6 6 7 -0.0031 -0.0001
6 6 8 -0.0370 -0.0034
6 7 0 -0.0050 0.0013
6 7 1 0.1195 -0.0024
6 7 2 0.0272 -0.0027
6 7 3 0.1315 -0.0020
6 7 4 0.0190 -0.0007
6 7 5 -0.1760 -0.0009
6 7 6 0.0568 -0.0011
6 8 0 0.0302 0.0010
6 8 1 -0.0732 0.0000
6 8 2 -0.0315 0.0005
6 8 3 -0.0042 0.0015
6 8 4 0.0667 0.0021
7 0 0 0.1496 -0.0040
7 0 2 -0.1480 -0.0066
7 0 4 -0.0289 0.0041
7 0 6 0.1580 -0.0018
7 0 8 -0.1168 0.0049
7 0 10 0.1019 0.0016
7 1 0 0.0399 0.0046
7 1 1 0.1880 -0.0011
7 1 2 0.1190 0.0031
7 1 3 -0.0336 -0.0007
7 1 4 -0.1001 -0.0002
7 1 5 0.0581 -0.0029
7 1 6 0.1363 -0.0030
7 1 7 -0.0233 -0.0014
7 1 8 0.0231 0.0015
7 1 9 -0.0483 -0.0011
7 1 10 -0.0290 0.0010
7 2 0 0.1895 -0.0009
7 2 1 0.0976 -0.0044
7 2 2 -0.0877 -0.0002
7 2 3 0.1224 -0.0029
7 2 4 -0.1938 0.0003
7 2 5 -0.0964 -0.0025
7 2 6 0.0013 0.0049
7 2 7 -0.0145 -0.0002
7 2 8 -0.0368 -0.0026
7 2 9 -0.0212 0.0030
7 2 10 0.0764 0.0004
7 3 0 0.1370 -0.0014
7 3 1 0.0033 -0.0030
7 3 2 -0.0745 -0.0010
7 3 3 -0.0203 0.0011
7 3 4 0.0185 0.0009
7 3 5 0.1384 0.0003
7 3 6 0.0457 0.0001
7 3 7 -0.0912 -0.0025
7 3 8 0.0667 0.0008
7 3 9 -0.0046 0.0006
7 4 0 -0.0963 -0.0031
7 4 1 0.0662 0.0014
7 4 2 -0.0444 -0.0005
7 4 3 -0.0538 0.0009
7 4 4 -0.2140 -0.0041
7 4 5 0.0997 0.0013
7 4 6 0.0428 -0.0021
7 4 7 -0.1380 -0.0028
7 4 8 0.1544 0.0050
7 4 9 -0.0525 -0.0030
7 5 0 0.0201 -0.0036
7 5 1 -0.0335 -0.0004
7 5 2 -0.0134 -0.0023
7 5 3 -0.0247 -0.0006
7 5 4 0.1479 -0.0018
7 5 5 -0.0467 0.0007
7 5 6 0.0801 0.0007
7 5 7 -0.0281 0.0044
7 5 8 -0.1935 -0.0029
7 6 0 -0.1214 -0.0032
7 6 1 -0.0913 0.0004
7 6 2 -0.0077 -0.0017
7 6 3 0.0724 0.0018
7 6 4 -0.0765 -0.0019
7 6 5 -0.1467 0.0028
7 6 6 0.0140 -0.0029
7 7 0 -0.3033 0.0008
7 7 1 -0.0566 0.0022
7 7 2 -0.0639 0.0011
7 7 3 0.0834 0.0031
7 7 4 0.0912 -0.0008
7 8 0 -0.0189 0.0004
8 0 0 0.1669 0.0099
8 0 2 0.0699 0.0044
8 0 4 0.0769 -0.0041
8 0 6 0.0880 -0.0037
8 0 8 -0.0455 -0.0025
8 1 0 0.0961 -0.0027
8 1 1 -0.0333 -0.0011
8 1 2 0.1145 0.0025
8 1 3 0.1101 -0.0002
8 1 4 0.0940 0.0022
8 1 5 0.0848 0.0027
8 1 6 -0.0975 -0.0009
8 1 7 -0.0513 -0.0019
8 1 8 0.0402 0.0004
8 2 0 0.0981 0.0029
8 2 1 -0.0466 -0.0024
8 2 2 0.0481 -0.0006
8 2 3 -0.1197 -0.0037
8 2 4 -0.1010 0.0004
8 2 5 -0.0955 -0.0016
8 2 6 0.0801 -0.0016
8 2 7 -0.0257 0.0040
8 2 8 -0.1184 -0.0031
8 3 0 -0.0150 0.0013
8 3 1 -0.0289 -0.0016
8 3 2 0.0517 0.0010
8 3 3 -0.0819 -0.0023
8 3 4 -0.0655 0.0018
8 3 5 -0.1584 0.0020
8 3 6 -0.1254 0.0044
8 3 7 -0.0056 0.0015
8 4 0 -0.1122 0.0023
8 4 1 -0.0513 -0.0007
8 4 2 0.1179 0.0008
8 4 3 -0.0445 0.0008
8 4 4 0.1652 0.0024
8 4 5 0.1274 -0.0004
8 4 6 0.0192 0.0014
8 5 0 0.1008 0.0006
8 5 1 0.0262 -0.0003
8 5 2 -0.2453 0.0010
8 5 3 -0.0951 -0.0008
8 5 4 -0.0198 0.0020
8 5 5 0.0616 -0.0006
8 6 0 0.2473 0.0015
8 6 1 0.0169 -0.0011
8 6 2 0.0302 0.0040
8 6 3 0.0365 0.0040
8 7 0 0.0362 0.0014
9 0 0 -0.0538 0.0023
9 0 2 0.1016 0.0010
9 0 4 -0.3415 0.0018
9 1 0 -0.0525 -0.0008
9 1 1 0.0490 -0.0004
9 1 2 0.0617 -0.0010
9 1 3 -0.1138 0.0008
9 1 4 0.0544 -0.0033
9 1 5 0.0549 0.0019
9 2 0 0.0421 0.0002
9 2 1 0.0663 0.0007
9 2 2 -0.1594 0.0005
9 2 3 -0.0000 -0.0005
9 2 4 -0.0739 0.0013
9 2 5 -0.0738 0.0012
9 3 0 0.1486 0.0028
9 3 1 0.1041 -0.0033
9 3 2 0.0346 -0.0024
9 3 3 -0.0041 0.0006
9 3 4 -0.0909 -0.0009
9 3 5 -0.0309 0.0014
9 4 0 -0.0810 0.0013
9 4 1 0.0249 -0.0021
9 4 2 -0.1391 0.0029
9 4 3 0.1197 0.0021
9 5 0 0.0047 0.0021
9 5 1 0.0060 0.0001
10 0 0 -0.0512 0.0014
10 0 2 0.1074 -0.0007
10 1 0 -0.0368 -0.0041
10 1 1 -0.0336 0.0030
10 1 2 0.1754 0.0009
10 2 0 0.1977 -0.0026
10 2 1 0.1050 0.0011
10 2 2 0.0910 0.0010
10 3 0 0.0426 -0.0022
0 0 0 0.0 0.0
;
_shelx_fab_checksum 30147
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.474
_oxdiff_exptl_absorpt_empirical_full_min 0.636
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
N1 N 0.18092(10) 0.34964(12) 0.60754(6) 0.0458(3) Uani 1 1 d . . . . .
C6 C 0.16223(13) 0.33122(15) 0.51603(8) 0.0493(3) Uani 1 1 d . . . . .
C2 C 0.21821(14) 0.49015(15) 0.64391(9) 0.0522(3) Uani 1 1 d . . . . .
C5 C 0.18722(15) 0.44889(17) 0.46293(8) 0.0562(4) Uani 1 1 d . . . . .
H5 H 0.172450 0.433684 0.400670 0.067 Uiso 1 1 calc R U . . .
C4 C 0.23346(15) 0.58853(17) 0.49933(9) 0.0596(4) Uani 1 1 d . U . . .
C3 C 0.24666(16) 0.60604(16) 0.59110(10) 0.0604(4) Uani 1 1 d . . . . .
H3 H 0.275706 0.699189 0.618068 0.073 Uiso 1 1 calc R U . . .
C12 C 0.1126(2) 0.18348(18) 0.47066(10) 0.0717(4) Uani 1 1 d . . . . .
H12A H 0.192438 0.110217 0.492620 0.108 Uiso 1 1 calc R U . . .
H12B H 0.094086 0.194384 0.405810 0.108 Uiso 1 1 calc R U . . .
H12C H 0.019396 0.150980 0.484416 0.108 Uiso 1 1 calc R U . . .
C13 C 0.2237(2) 0.5211(2) 0.74133(10) 0.0772(5) Uani 1 1 d . . . . .
H13A H 0.123112 0.505215 0.750414 0.116 Uiso 1 1 calc R U . . .
H13B H 0.254867 0.623363 0.755914 0.116 Uiso 1 1 calc R U . . .
H13C H 0.296619 0.454516 0.780254 0.116 Uiso 1 1 calc R U . . .
B7 B 0.16259(18) 0.21752(19) 0.67405(10) 0.0562(4) Uani 1 1 d . . . . .
B9 B 0.3533(2) 0.1803(3) 0.75418(12) 0.0698(5) Uani 1 1 d . . . . .
B8 B 0.2615(3) 0.0371(2) 0.68266(16) 0.0836(6) Uani 1 1 d . . . . .
C1 C 0.2597(7) 0.7191(8) 0.4451(6) 0.0704(12) Uani 0.670(12) 1 d . U P A 1
H1A H 0.230091 0.811293 0.470015 0.085 Uiso 0.670(12) 1 calc R U P A 1
H1B H 0.197946 0.709336 0.382338 0.085 Uiso 0.670(12) 1 calc R U P A 1
C7 C 0.4316(4) 0.7235(9) 0.4488(4) 0.0906(17) Uani 0.670(12) 1 d . U P A 1
H7C H 0.450826 0.805880 0.412472 0.136 Uiso 0.670(12) 1 calc R U P A 1
H7D H 0.460351 0.630900 0.425292 0.136 Uiso 0.670(12) 1 calc R U P A 1
H7E H 0.491554 0.736548 0.510830 0.136 Uiso 0.670(12) 1 calc R U P A 1
C1A C 0.2936(17) 0.702(2) 0.4354(12) 0.083(3) Uani 0.330(12) 1 d . U P A 2
H1AA H 0.323826 0.642878 0.389545 0.100 Uiso 0.330(12) 1 calc R U P A 2
H1AB H 0.206368 0.763500 0.403689 0.100 Uiso 0.330(12) 1 calc R U P A 2
C7A C 0.4161(11) 0.7997(14) 0.4743(6) 0.083(2) Uani 0.330(12) 1 d . U P A 2
H7AA H 0.447625 0.851081 0.426747 0.125 Uiso 0.330(12) 1 calc R U P A 2
H7AB H 0.501556 0.742925 0.510694 0.125 Uiso 0.330(12) 1 calc R U P A 2
H7AC H 0.383231 0.871907 0.512141 0.125 Uiso 0.330(12) 1 calc R U P A 2
H7A H 0.0974(18) 0.126(2) 0.6318(11) 0.076(5) Uiso 1 1 d . . . . .
H9A H 0.4360(19) 0.2589(19) 0.7337(11) 0.079(5) Uiso 1 1 d . . . . .
H9B H 0.348(2) 0.190(2) 0.8272(13) 0.096(6) Uiso 1 1 d . . . . .
H8A H 0.302(2) 0.005(2) 0.6210(14) 0.102(6) Uiso 1 1 d . . . . .
H9C H 0.398(2) 0.055(3) 0.7446(14) 0.111(7) Uiso 1 1 d . . . . .
H8B H 0.198(2) -0.049(3) 0.7125(14) 0.111(7) Uiso 1 1 d . . . . .
H7B H 0.0903(17) 0.2550(18) 0.7193(10) 0.069(4) Uiso 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
N1 0.0448(5) 0.0484(6) 0.0427(5) -0.0049(4) 0.0088(4) 0.0001(4)
C6 0.0500(6) 0.0518(7) 0.0435(6) -0.0056(5) 0.0083(5) 0.0027(5)
C2 0.0544(6) 0.0505(7) 0.0487(6) -0.0088(6) 0.0084(5) 0.0014(5)
C5 0.0586(7) 0.0648(9) 0.0428(6) 0.0021(6) 0.0093(5) 0.0066(6)
C4 0.0570(7) 0.0584(8) 0.0575(7) 0.0116(6) 0.0049(6) 0.0030(6)
C3 0.0660(8) 0.0450(7) 0.0630(8) -0.0036(6) 0.0045(6) -0.0014(6)
C12 0.0961(11) 0.0602(9) 0.0542(7) -0.0160(7) 0.0121(7) -0.0053(8)
C13 0.1027(12) 0.0720(11) 0.0571(8) -0.0230(7) 0.0216(8) -0.0062(9)
B7 0.0568(8) 0.0606(10) 0.0512(7) 0.0014(7) 0.0144(6) -0.0083(7)
B9 0.0669(9) 0.0786(12) 0.0589(9) 0.0164(8) 0.0080(7) -0.0038(9)
B8 0.1017(15) 0.0599(12) 0.0823(13) 0.0131(10) 0.0126(11) 0.0021(10)
C1 0.060(2) 0.072(2) 0.079(2) 0.0258(16) 0.0186(14) 0.0101(15)
C7 0.0728(18) 0.114(4) 0.087(3) 0.043(3) 0.0261(16) 0.001(2)
C1A 0.086(6) 0.088(5) 0.071(4) 0.033(4) 0.012(4) -0.008(4)
C7A 0.089(4) 0.083(5) 0.081(4) 0.010(3) 0.029(3) -0.008(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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
C6 N1 C2 118.04(11) . . ?
C6 N1 B7 123.70(11) . . ?
C2 N1 B7 118.25(10) . . ?
N1 C6 C5 120.77(12) . . ?
N1 C6 C12 121.02(12) . . ?
C5 C6 C12 118.20(11) . . ?
N1 C2 C3 120.81(12) . . ?
N1 C2 C13 120.47(13) . . ?
C3 C2 C13 118.69(13) . . ?
C6 C5 H5 119.0 . . ?
C6 C5 C4 121.91(12) . . ?
C4 C5 H5 119.0 . . ?
C5 C4 C1 124.0(3) . . ?
C5 C4 C1A 116.2(7) . . ?
C3 C4 C5 116.35(13) . . ?
C3 C4 C1 119.5(3) . . ?
C3 C4 C1A 126.5(6) . . ?
C2 C3 C4 121.95(13) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 B7 B9 108.47(11) . . ?
N1 B7 B8 124.47(13) . . ?
N1 B7 H7A 107.9(9) . . ?
N1 B7 H7B 110.4(8) . . ?
B9 B7 H7A 120.3(9) . . ?
B9 B7 H7B 103.7(8) . . ?
B8 B7 B9 56.40(11) . . ?
B8 B7 H7A 64.0(8) . . ?
B8 B7 H7B 124.9(8) . . ?
H7A B7 H7B 105.9(12) . . ?
B7 B9 H9A 105.7(9) . . ?
B7 B9 H9B 111.1(10) . . ?
B7 B9 H9C 111.3(10) . . ?
B8 B9 B7 61.07(11) . . ?
B8 B9 H9A 121.5(9) . . ?
B8 B9 H9B 122.4(10) . . ?
B8 B9 H9C 50.3(10) . . ?
H9A B9 H9B 115.6(13) . . ?
H9A B9 H9C 106.2(13) . . ?
H9B B9 H9C 106.9(14) . . ?
B7 B8 H8A 115.1(10) . . ?
B7 B8 H9C 106.5(11) . . ?
B7 B8 H8B 110.0(11) . . ?
B9 B8 B7 62.53(11) . . ?
B9 B8 H8A 120.2(11) . . ?
B9 B8 H9C 44.1(10) . . ?
B9 B8 H8B 117.1(11) . . ?
H8A B8 H9C 100.2(13) . . ?
H8A B8 H8B 118.2(15) . . ?
H9C B8 H8B 105.1(14) . . ?
C4 C1 H1A 110.1 . . ?
C4 C1 H1B 110.1 . . ?
C4 C1 C7 108.0(5) . . ?
H1A C1 H1B 108.4 . . ?
C7 C1 H1A 110.1 . . ?
C7 C1 H1B 110.1 . . ?
C1 C7 H7C 109.5 . . ?
C1 C7 H7D 109.5 . . ?
C1 C7 H7E 109.5 . . ?
H7C C7 H7D 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
C4 C1A H1AA 107.5 . . ?
C4 C1A H1AB 107.5 . . ?
H1AA C1A H1AB 107.0 . . ?
C7A C1A C4 119.4(12) . . ?
C7A C1A H1AA 107.5 . . ?
C7A C1A H1AB 107.5 . . ?
C1A C7A H7AA 109.5 . . ?
C1A C7A H7AB 109.5 . . ?
C1A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 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
N1 C6 1.3661(14) . ?
N1 C2 1.3711(16) . ?
N1 B7 1.5872(18) . ?
C6 C5 1.3765(19) . ?
C6 C12 1.4953(19) . ?
C2 C3 1.372(2) . ?
C2 C13 1.4946(18) . ?
C5 H5 0.9300 . ?
C5 C4 1.377(2) . ?
C4 C3 1.3774(19) . ?
C4 C1 1.480(8) . ?
C4 C1A 1.593(17) . ?
C3 H3 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
B7 B9 1.846(2) . ?
B7 B8 1.821(3) . ?
B7 H7A 1.106(17) . ?
B7 H7B 1.117(15) . ?
B9 B8 1.733(3) . ?
B9 H9A 1.123(17) . ?
B9 H9B 1.127(19) . ?
B9 H9C 1.21(2) . ?
B8 H8A 1.13(2) . ?
B8 H9C 1.34(2) . ?
B8 H8B 1.12(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C7 1.530(7) . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C7A 1.402(18) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
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
N1 C6 C5 C4 0.78(19) . . . . ?
N1 C2 C3 C4 2.5(2) . . . . ?
N1 B7 B9 B8 -119.64(14) . . . . ?
N1 B7 B8 B9 90.30(15) . . . . ?
C6 N1 C2 C3 -4.56(17) . . . . ?
C6 N1 C2 C13 173.48(12) . . . . ?
C6 N1 B7 B9 113.44(13) . . . . ?
C6 N1 B7 B8 52.02(18) . . . . ?
C6 C5 C4 C3 -2.83(19) . . . . ?
C6 C5 C4 C1 -179.1(3) . . . . ?
C6 C5 C4 C1A 166.9(6) . . . . ?
C2 N1 C6 C5 2.95(17) . . . . ?
C2 N1 C6 C12 -176.41(12) . . . . ?
C2 N1 B7 B9 -66.30(15) . . . . ?
C2 N1 B7 B8 -127.72(15) . . . . ?
C5 C4 C3 C2 1.2(2) . . . . ?
C5 C4 C1 C7 -94.2(6) . . . . ?
C5 C4 C1A C7A -143.5(14) . . . . ?
C3 C4 C1 C7 89.7(6) . . . . ?
C3 C4 C1A C7A 25(2) . . . . ?
C12 C6 C5 C4 -179.84(13) . . . . ?
C13 C2 C3 C4 -175.55(13) . . . . ?
B7 N1 C6 C5 -176.78(11) . . . . ?
B7 N1 C6 C12 3.85(18) . . . . ?
B7 N1 C2 C3 175.19(11) . . . . ?
B7 N1 C2 C13 -6.77(18) . . . . ?
C1 C4 C3 C2 177.6(3) . . . . ?
C1A C4 C3 C2 -167.3(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.893 -0.500 -0.000 378.0 4.2 ?
2 0.400 0.688 0.562 0.0 0.0 ?
3 0.400 0.812 0.062 0.0 0.0 ?
4 0.600 0.188 0.938 0.0 0.0 ?
5 0.600 0.312 0.438 0.0 0.0 ?