#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:58:27 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572201.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_1572201
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 'C5 H12 B3 N'
_chemical_formula_sum 'C5 H12 B3 N'
_chemical_formula_weight 118.59
_space_group_crystal_system orthorhombic
_space_group_IT_number 61
_space_group_name_Hall '-P 2ac 2ab'
_space_group_name_H-M_alt 'P b c a'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_date 2023-10-10
_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 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.9099(8)
_cell_length_b 8.0101(4)
_cell_length_c 14.4607(8)
_cell_measurement_reflns_used 1906
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 70.6820
_cell_measurement_theta_min 6.3670
_cell_volume 1611.21(15)
_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 0.972
_diffrn_measured_fraction_theta_max 0.953
_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 -102.00 -44.00 1.00 1.51 -- -35.62 -57.00 -42.00 58
2 \w 4.00 33.00 1.00 1.51 -- 35.62 -96.00 87.00 29
3 \w 4.00 45.00 1.00 1.51 -- 35.62 -73.00-177.00 41
4 \w 110.00 168.00 1.00 6.03 -- 106.81 73.00 -48.00 58
5 \w 111.00 165.00 1.00 6.03 -- 106.81 57.00 98.00 54
6 \w 40.00 104.00 1.00 6.03 -- 106.81 -57.00 -42.00 64
7 \w 41.00 101.00 1.00 6.03 -- 106.81 -96.00 87.00 60
8 \w 64.00 94.00 1.00 1.51 -- 35.62 178.00 0.00 30
9 \w 58.00 108.00 1.00 1.51 -- 35.62-178.00-150.00 50
10 \w 66.00 105.00 1.00 1.51 -- 35.62 178.00 90.00 39
11 \w 108.00 157.00 1.00 6.03 -- 106.81 77.00 60.00 49
12 \w 53.00 105.00 1.00 6.03 -- 106.81-111.00-150.00 52
13 \w 127.00 173.00 1.00 6.03 -- 106.81 111.00 -90.00 46
;
_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 0.0672201000
_diffrn_orient_matrix_UB_12 -0.1410068000
_diffrn_orient_matrix_UB_13 0.0327000000
_diffrn_orient_matrix_UB_21 0.0349498000
_diffrn_orient_matrix_UB_22 0.1106990000
_diffrn_orient_matrix_UB_23 0.0805265000
_diffrn_orient_matrix_UB_31 -0.0809223000
_diffrn_orient_matrix_UB_32 -0.0689226000
_diffrn_orient_matrix_UB_33 0.0617386000
_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 0.0182
_diffrn_reflns_av_unetI/netI 0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max 5
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 4012
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 71.205
_diffrn_reflns_theta_min 6.121
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 0.375
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.64799
_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 0.978
_exptl_crystal_description block
_exptl_crystal_F_000 512
_exptl_crystal_size_max 0.01
_exptl_crystal_size_mid 0.01
_exptl_crystal_size_min 0.01
_refine_diff_density_max 0.140
_refine_diff_density_min -0.241
_refine_diff_density_rms 0.040
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.141
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 110
_refine_ls_number_reflns 1486
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.141
_refine_ls_R_factor_all 0.0732
_refine_ls_R_factor_gt 0.0546
_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^)+(0.0724P)^2^+0.3844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1390
_refine_ls_wR_factor_ref 0.1744
_reflns_Friedel_coverage 0.000
_reflns_number_gt 1154
_reflns_number_total 1486
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d4sc03109a2.cif
_cod_data_source_block 20231010-fzh_auto
_cod_depositor_comments
'Adding full bibliography for 1572200--1572201.cif.'
_cod_database_code 1572201
_shelx_shelxl_version_number 2018/3
_chemical_oxdiff_formula 'C1 N1 B1 H1'
_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 0.996
_shelx_estimated_absorpt_t_min 0.996
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
C2(H2), C6(H6), C5(H5), C3(H3), C4(H4)
;
_smtbx_masks_void_probe_radius 0.5
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_file
;
TITL 2023.10.10-fzh_auto_a.res in Pbca
2023.10.10-fzh_auto.res
created by SHELXL-2018/3 at 18:55:50 on 10-Oct-2023
REM Old TITL 2023 in Pbca
REM SHELXT solution in Pbca: R1 0.332, Rweak 0.525, Alpha 0.019
REM 0.343 for 256 systematic absences, Orientation as input
REM Formula found by SHELXT: C6 B2 N
CELL 1.54184 13.9099 8.0101 14.4607 90 90 90
ZERR 8 0.0008 0.0004 0.0008 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H B N
UNIT 40 96 24 8
L.S. 4
PLAN 99
SIZE 0.01 0.01 0.01
TEMP 19.85
CONF
MORE -1
BOND $H
fmap 2
acta
ABIN
OMIT 8 5 7
OMIT 6 6 0
REM
REM
REM
WGHT 0.072400 0.384400
FVAR 0.77965
N1 4 0.312526 0.703799 0.587997 11.00000 0.05195 0.05183 =
0.04751 0.00353 -0.00083 0.00236
C2 1 0.330973 0.650892 0.502454 11.00000 0.06244 0.08514 =
0.04752 0.00075 0.00157 0.00275
AFIX 43
H2 2 0.394621 0.644974 0.483038 11.00000 -1.20000
AFIX 0
C6 1 0.220276 0.715178 0.614162 11.00000 0.05469 0.06611 =
0.06319 -0.00126 0.00377 0.00628
AFIX 43
H6 2 0.206066 0.753158 0.673379 11.00000 -1.20000
AFIX 0
C5 1 0.146386 0.672507 0.556233 11.00000 0.05022 0.08175 =
0.09733 0.00673 -0.00480 0.00138
AFIX 43
H5 2 0.082975 0.681551 0.575995 11.00000 -1.20000
AFIX 0
C3 1 0.260092 0.604946 0.442060 11.00000 0.08997 0.09176 =
0.05408 -0.00754 -0.01236 0.00487
AFIX 43
H3 2 0.275546 0.566301 0.383265 11.00000 -1.20000
AFIX 0
C4 1 0.166644 0.616537 0.469157 11.00000 0.07717 0.08282 =
0.08064 -0.00330 -0.03036 -0.00221
AFIX 43
H4 2 0.117312 0.586799 0.428995 11.00000 -1.20000
AFIX 0
B7 3 0.396163 0.757307 0.655964 11.00000 0.05926 0.05584 =
0.05994 0.00024 -0.00707 -0.00391
B9 3 0.489865 0.599366 0.670251 11.00000 0.06452 0.08986 =
0.06938 0.01430 -0.00567 0.01463
B8 3 0.405055 0.615296 0.755234 11.00000 0.07809 0.08465 =
0.05266 0.00963 -0.00806 0.00019
H7A 2 0.454609 0.819582 0.611915 11.00000 0.07061
H8A 2 0.332803 0.549434 0.757274 11.00000 0.09540
H8B 2 0.424758 0.682388 0.821183 11.00000 0.09071
H9A 2 0.564607 0.645227 0.684302 11.00000 0.10691
H9B 2 0.483195 0.520981 0.609528 11.00000 0.08664
H9C 2 0.464581 0.508973 0.737628 11.00000 0.10575
H7B 2 0.371043 0.852850 0.700559 11.00000 0.09670
HKLF 4
REM 2023.10.10-fzh_auto_a.res in Pbca
REM wR2 = 0.1744, GooF = S = 1.141, Restrained GooF = 1.141 for all data
REM R1 = 0.0546 for 1154 Fo > 4sig(Fo) and 0.0732 for all 1486 data
REM 110 parameters refined using 0 restraints
END
WGHT 0.0724 0.3844
REM Highest difference peak 0.140, deepest hole -0.241, 1-sigma level 0.040
Q1 1 0.4207 0.8851 0.6447 11.00000 0.05 0.14
Q2 1 0.2337 0.8537 0.6768 11.00000 0.05 0.14
Q3 1 0.3245 0.9065 0.5321 11.00000 0.05 0.14
Q4 1 0.4787 0.6170 0.5649 11.00000 0.05 0.12
Q5 1 0.1232 0.6054 0.3780 11.00000 0.05 0.12
Q6 1 0.3293 0.8124 0.7285 11.00000 0.05 0.12
Q7 1 0.4714 0.4436 0.5694 11.00000 0.05 0.11
Q8 1 0.5572 0.5364 0.5781 11.00000 0.05 0.11
Q9 1 0.3976 0.5251 0.5601 11.00000 0.05 0.11
Q10 1 0.4591 0.7982 0.5724 11.00000 0.05 0.11
Q11 1 0.4219 0.6056 0.4946 11.00000 0.05 0.11
Q12 1 0.5618 0.5165 0.7395 11.00000 0.05 0.11
Q13 1 0.4303 0.6710 0.6922 11.00000 0.05 0.11
Q14 1 0.3314 0.4954 0.7027 11.00000 0.05 0.11
Q15 1 0.4812 0.4756 0.6940 11.00000 0.05 0.10
Q16 1 0.2445 0.6926 0.7072 11.00000 0.05 0.10
Q17 1 0.3255 0.9284 0.6751 11.00000 0.05 0.10
Q18 1 0.1177 0.5025 0.4392 11.00000 0.05 0.10
Q19 1 0.4007 0.5718 0.8623 11.00000 0.05 0.10
Q20 1 0.3974 0.4228 0.6007 11.00000 0.05 0.10
Q21 1 0.2611 0.4444 0.3899 11.00000 0.05 0.10
Q22 1 0.3255 0.6216 0.7594 11.00000 0.05 0.10
Q23 1 0.5492 0.7424 0.7007 11.00000 0.05 0.10
Q24 1 0.5387 0.7233 0.5824 11.00000 0.05 0.09
Q25 1 0.3139 0.6077 0.5726 11.00000 0.05 0.09
Q26 1 0.2065 0.9433 0.5972 11.00000 0.05 0.09
Q27 1 0.3805 0.4911 0.8176 11.00000 0.05 0.09
Q28 1 0.3472 0.7004 0.3716 11.00000 0.05 0.09
Q29 1 0.2668 0.6319 0.3624 11.00000 0.05 0.09
Q30 1 0.1477 0.9359 0.6506 11.00000 0.05 0.09
Q31 1 0.1644 0.7251 0.4969 11.00000 0.05 0.09
Q32 1 0.3622 0.6573 0.8462 11.00000 0.05 0.09
Q33 1 0.3954 0.8950 0.5745 11.00000 0.05 0.09
Q34 1 0.3886 0.8018 0.5226 11.00000 0.05 0.09
Q35 1 0.3276 0.5328 0.3668 11.00000 0.05 0.08
Q36 1 0.2536 0.7417 0.4322 11.00000 0.05 0.08
Q37 1 0.3677 0.5066 0.7556 11.00000 0.05 0.08
Q38 1 0.5544 0.6021 0.6462 11.00000 0.05 0.08
Q39 1 0.2837 0.4175 0.7443 11.00000 0.05 0.08
Q40 1 0.3821 0.9134 0.5900 11.00000 0.05 0.08
Q41 1 0.3949 0.4447 0.7500 11.00000 0.05 0.08
Q42 1 0.5295 0.8041 0.6191 11.00000 0.05 0.08
Q43 1 0.4392 0.8962 0.8211 11.00000 0.05 0.08
Q44 1 0.4574 0.9241 0.6980 11.00000 0.05 0.08
Q45 1 0.1733 0.7830 0.5376 11.00000 0.05 0.08
Q46 1 0.2375 0.4896 0.5508 11.00000 0.05 0.08
Q47 1 0.3072 0.8117 0.5790 11.00000 0.05 0.08
Q48 1 0.4794 0.5865 0.7525 11.00000 0.05 0.08
Q49 1 0.1556 0.7904 0.6924 11.00000 0.05 0.08
Q50 1 0.2784 0.4072 0.3206 11.00000 0.05 0.07
Q51 1 0.5481 0.5745 0.7002 11.00000 0.05 0.07
Q52 1 0.3546 0.4932 0.4830 11.00000 0.05 0.07
Q53 1 0.5281 0.4186 0.6123 11.00000 0.05 0.07
Q54 1 0.1174 0.5592 0.5573 11.00000 0.05 0.07
Q55 1 0.2377 0.8340 0.4964 11.00000 0.05 0.07
Q56 1 0.4554 0.5958 0.8263 11.00000 0.05 0.07
Q57 1 0.5333 0.6146 0.7869 11.00000 0.05 0.07
Q58 1 0.2409 0.4285 0.4975 11.00000 0.05 0.07
Q59 1 0.2012 0.5933 0.6982 11.00000 0.05 0.07
Q60 1 0.2764 0.5165 0.7924 11.00000 0.05 0.07
Q61 1 0.4051 0.4034 0.4644 11.00000 0.05 0.07
Q62 1 0.2974 1.0045 0.7492 11.00000 0.05 0.06
Q63 1 0.1022 0.5319 0.5423 11.00000 0.05 0.06
Q64 1 0.5154 0.9912 0.6088 11.00000 0.05 0.06
Q65 1 0.3822 0.7238 0.5859 11.00000 0.05 0.06
Q66 1 0.3432 0.4962 0.3039 11.00000 0.05 0.06
Q67 1 0.1561 0.8102 0.7611 11.00000 0.05 0.06
Q68 1 0.0400 0.6058 0.4361 11.00000 0.05 0.06
Q69 1 0.4559 0.7311 0.6389 11.00000 0.05 0.06
Q70 1 0.2272 0.3830 0.4352 11.00000 0.05 0.06
Q71 1 0.1934 0.5164 0.3779 11.00000 0.05 0.06
Q72 1 0.6037 0.5312 0.6522 11.00000 0.05 0.06
Q73 1 0.4075 0.7607 0.4551 11.00000 0.05 0.06
Q74 1 0.3388 0.8228 0.4436 11.00000 0.05 0.06
Q75 1 0.3459 0.4150 0.7891 11.00000 0.05 0.06
Q76 1 0.3079 0.5213 0.5122 11.00000 0.05 0.05
Q77 1 0.1553 0.5729 0.6598 11.00000 0.05 0.05
Q78 1 0.0407 0.4131 0.4623 11.00000 0.05 0.05
Q79 1 0.6222 0.6350 0.6993 11.00000 0.05 0.05
Q80 1 0.1997 0.7101 0.3828 11.00000 0.05 0.05
Q81 1 0.4724 0.9965 0.5491 11.00000 0.05 0.05
Q82 1 0.3614 0.4446 0.5208 11.00000 0.05 0.05
Q83 1 0.3788 0.4980 0.3903 11.00000 0.05 0.05
Q84 1 0.4992 0.8010 0.7982 11.00000 0.05 0.05
Q85 1 0.6512 0.6788 0.6893 11.00000 0.05 0.05
Q86 1 0.2231 0.7252 0.3100 11.00000 0.05 0.05
Q87 1 0.1009 0.6011 0.6772 11.00000 0.05 0.05
Q88 1 0.4809 0.7874 0.7790 11.00000 0.05 0.05
Q89 1 0.3032 0.5802 0.8221 11.00000 0.05 0.05
Q90 1 0.1490 0.7149 0.6118 11.00000 0.05 0.05
Q91 1 0.3647 0.9438 0.7422 11.00000 0.05 0.05
Q92 1 0.2620 0.5025 0.6589 11.00000 0.05 0.05
Q93 1 0.0775 0.8023 0.5321 11.00000 0.05 0.05
Q94 1 0.2934 0.4456 0.4509 11.00000 0.05 0.05
Q95 1 0.2249 0.8716 0.5576 11.00000 0.05 0.05
Q96 1 0.4661 0.6884 0.9051 11.00000 0.05 0.05
Q97 1 0.0864 0.7839 0.5805 11.00000 0.05 0.05
Q98 1 0.2189 0.6894 0.7670 11.00000 0.05 0.05
Q99 1 0.3823 0.6378 0.6493 11.00000 0.05 0.04
;
_shelx_res_checksum 16497
_shelx_hkl_file
;
0 0 2 4596.53 13.21
0 0 3 0.01 0.20
0 0 3 -0.02 0.32
0 0 4 1.40 0.51
0 0 4 1.75 0.43
0 0 5 -0.15 0.34
0 0 5 -0.02 0.19
0 0 6 236.99 6.65
0 0 6 243.95 4.81
0 0 7 0.04 0.63
0 0 7 0.37 0.65
0 0 8 2.24 0.89
0 0 8 2.71 1.28
0 0 9 -0.28 0.70
0 0 9 -0.20 0.50
0 0 10 23.38 3.70
0 0 11 0.71 0.86
0 0 11 -0.03 0.38
0 0 12 254.16 6.18
0 0 13 0.37 0.59
0 0 14 10.73 1.32
0 0 16 11.94 1.24
0 0 17 -0.44 0.42
0 1 0 0.06 0.13
0 1 1 -0.02 0.18
0 1 2 -0.27 0.36
0 -1 3 0.18 0.28
0 -1 4 -0.15 0.31
0 -1 5 0.03 0.38
0 -1 5 0.10 0.39
0 -1 6 -0.84 0.59
0 -1 6 0.20 0.38
0 1 7 0.44 0.65
0 -1 7 0.10 0.37
0 -1 7 0.14 0.62
0 -1 7 0.14 0.43
0 1 7 0.07 0.59
0 -1 8 0.00 0.75
0 1 8 0.14 0.60
0 -1 8 0.13 0.50
0 1 8 0.23 0.68
0 1 9 -0.21 0.68
0 1 9 -0.33 0.89
0 -1 9 -0.18 0.48
0 -1 9 -0.24 0.94
0 1 10 -0.12 0.97
0 -1 10 -0.52 1.00
0 1 10 -0.29 0.55
0 1 11 0.34 0.50
0 -1 11 0.48 0.54
0 -1 12 0.14 0.46
0 1 12 -0.15 0.43
0 -1 13 0.20 0.62
0 1 13 0.33 0.54
0 -1 14 -0.10 0.50
0 -1 15 0.17 0.45
0 -1 16 -0.25 0.51
0 1 16 -0.83 0.56
0 -1 17 0.22 0.32
0 1 17 -0.06 0.31
0 2 0 5714.73 24.47
0 -2 1 2142.17 11.15
0 2 1 2151.15 15.00
0 2 2 642.70 8.79
0 -2 2 653.65 7.30
0 2 2 663.36 7.32
0 2 3 235.76 5.54
0 2 3 233.13 5.83
0 -2 3 236.75 5.58
0 -2 4 1455.79 16.35
0 2 4 1479.15 16.35
0 2 5 88.48 4.56
0 -2 5 83.43 4.47
0 2 6 19.02 2.39
0 -2 6 21.35 2.58
0 -2 6 18.62 2.41
0 2 7 508.95 13.32
0 -2 7 510.13 12.43
0 -2 7 507.43 13.41
0 -2 8 0.44 0.79
0 2 8 0.84 0.77
0 -2 8 2.47 0.93
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-16 0 1 0.22 0.37
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-16 -1 0 17.99 1.33
-16 1 0 20.86 1.47
-16 -1 1 1.03 0.41
-16 1 -1 0.70 0.41
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-16 -1 3 0.71 0.44
-16 1 3 1.25 0.45
-16 -1 4 0.85 0.40
-16 1 4 0.25 0.35
-16 -1 5 4.72 0.71
-16 1 5 4.75 0.68
-16 2 0 2.65 0.58
-16 -2 1 0.38 0.36
-16 2 -1 0.82 0.38
-16 2 1 0.03 0.32
-16 -2 2 0.15 0.33
-16 2 2 0.30 0.32
-16 -2 3 0.69 0.40
-16 2 3 0.69 0.36
-16 -2 4 1.26 0.45
-16 2 4 1.12 0.42
-16 -2 5 2.08 0.49
-16 2 5 2.32 0.48
-16 3 0 4.55 0.65
-16 3 1 0.51 0.37
-16 3 2 1.50 0.46
-16 3 3 2.83 0.53
0 0 0 0.00 0.00
TITL 2023 in Pbca
REM Pbca (#61, found as Pcab in ba-c setting)
CELL 1.54184 13.909932 8.010122 14.460668 90.0000 90.0000 90.0000
ZERR 30.00 0.000754 0.000436 0.000756 0.0000 0.0000 0.0000
LATT 1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM x+1/2,-y+1/2,-z
SFAC C H B N
UNIT 30.00 30.00 30.00 30.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 80512
_shelx_fab_file
;
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0 0 4 1.3327 0.0115
0 0 6 0.3324 0.0208
0 0 8 0.7744 -0.0035
0 0 10 0.4065 -0.0010
0 0 12 0.3336 -0.0242
0 0 14 -0.3897 -0.0004
0 0 16 0.2182 -0.0039
0 2 0 -0.0711 0.0887
0 2 1 0.1062 -0.0167
0 2 2 0.5447 0.0401
0 2 3 1.0570 0.0132
0 2 4 0.0447 -0.0295
0 2 5 0.1651 0.0040
0 2 6 0.0353 -0.0283
0 2 7 -0.3372 0.0191
0 2 8 0.1918 0.0002
0 2 9 0.3136 0.0133
0 2 10 -0.0930 0.0223
0 2 11 0.0401 0.0099
0 2 12 -0.1723 0.0201
0 2 13 0.2631 -0.0128
0 2 14 -0.0183 0.0027
0 2 15 -0.0305 -0.0038
0 2 16 0.0390 -0.0112
0 2 17 0.0598 -0.0029
0 4 0 -0.8751 0.0201
0 4 1 -0.3822 0.0258
0 4 2 0.0131 0.0273
0 4 3 0.4224 0.0533
0 4 4 0.1103 0.0533
0 4 5 -0.7052 0.0293
0 4 6 -0.2249 0.0190
0 4 7 0.0333 -0.0121
0 4 8 0.8067 0.0004
0 4 9 -0.1657 -0.0175
0 4 10 -0.2059 -0.0108
0 4 11 -0.2919 0.0050
0 4 12 -0.3698 0.0002
0 4 13 0.0300 0.0063
0 4 14 0.4343 0.0009
0 4 15 -0.0795 0.0063
0 4 16 -0.1067 0.0107
0 6 0 0.8928 -0.0071
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0 6 2 -0.6116 -0.0213
0 6 3 -0.4986 -0.0407
0 6 4 -0.1059 -0.0033
0 6 5 0.4180 -0.0133
0 6 6 -0.2390 0.0128
0 6 7 -0.0184 0.0096
0 6 8 0.3756 0.0002
0 6 9 0.3448 0.0128
0 6 10 -0.2817 -0.0140
0 6 11 0.0875 -0.0051
0 6 12 -0.3981 -0.0094
0 6 13 -0.2332 -0.0078
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0 8 4 -0.2225 -0.0177
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2 3 3 -0.2111 -0.0033
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2 3 5 0.4277 -0.0002
2 3 6 0.3531 0.0028
2 3 7 -0.0069 -0.0066
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2 3 13 0.1877 0.0047
2 3 14 -0.0521 0.0042
2 3 15 -0.0561 0.0072
2 3 16 0.0157 0.0037
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2 4 1 0.3676 0.0041
2 4 2 0.5991 0.0105
2 4 3 -0.0210 0.0058
2 4 4 0.1247 0.0332
2 4 5 -0.5691 0.0195
2 4 6 0.0730 0.0145
2 4 7 -0.0253 0.0063
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2 4 11 -0.0386 -0.0001
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2 7 4 -0.3596 0.0024
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3 1 3 -0.2207 -0.0225
3 1 4 -0.1317 -0.0132
3 1 5 -0.1168 0.0024
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3 1 9 -0.2422 -0.0068
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3 1 13 0.1951 -0.0088
3 1 14 -0.3356 -0.0108
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3 3 7 0.1015 -0.0177
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3 3 14 -0.2987 -0.0047
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3 4 4 -0.5587 -0.0042
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3 4 6 -0.3294 -0.0000
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3 5 1 -0.6743 0.0014
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3 5 4 -0.0296 0.0052
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3 5 7 0.4714 0.0075
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3 8 1 -0.2172 -0.0159
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3 9 1 0.0409 -0.0017
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4 0 0 0.4801 0.0254
4 0 2 -0.0421 0.0014
4 0 4 0.1244 0.0163
4 0 6 0.2779 0.0076
4 0 8 0.0770 0.0116
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4 0 14 -0.0926 -0.0034
4 0 16 0.4264 -0.0051
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4 1 3 -0.2457 0.0123
4 1 4 -0.4671 0.0033
4 1 5 0.1557 -0.0024
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4 1 7 0.2434 -0.0073
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4 1 16 -0.0765 -0.0007
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4 2 0 0.4924 -0.0113
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4 2 2 -0.0385 -0.0236
4 2 3 -0.5515 0.0110
4 2 4 -0.1928 0.0028
4 2 5 -0.6717 -0.0256
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4 2 7 0.1913 0.0101
4 2 8 0.2362 -0.0007
4 2 9 0.2860 0.0143
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4 2 11 -0.2448 0.0140
4 2 12 0.1939 0.0074
4 2 13 -0.1136 0.0022
4 2 14 0.1156 0.0023
4 2 15 0.0005 -0.0003
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4 3 2 -0.1087 -0.0076
4 3 3 -0.0484 0.0085
4 3 4 -0.0483 -0.0113
4 3 5 0.3714 -0.0065
4 3 6 0.5212 0.0055
4 3 7 0.3994 0.0093
4 3 8 -0.2349 0.0079
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4 3 11 0.4973 -0.0065
4 3 12 0.1598 0.0037
4 3 13 -0.0431 0.0121
4 3 14 -0.0525 0.0085
4 3 15 0.1749 0.0058
4 4 0 0.9593 0.0020
4 4 1 -0.0694 0.0085
4 4 2 0.3581 0.0177
4 4 3 -0.6589 -0.0084
4 4 4 0.6242 0.0128
4 4 5 0.9708 0.0116
4 4 6 0.4273 0.0160
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4 5 2 -0.0514 0.0006
4 5 3 0.0539 0.0000
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4 5 5 0.8757 0.0023
4 5 7 1.0074 -0.0071
4 5 8 0.5864 0.0009
4 5 9 1.4492 0.0044
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4 5 11 0.6004 0.0048
4 5 12 -0.0285 0.0011
4 5 13 1.0096 0.0021
4 5 14 0.2730 0.0040
4 6 0 -1.0546 0.0162
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4 6 2 -0.4710 -0.0091
4 6 3 0.2267 0.0083
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4 7 0 0.7242 -0.0067
4 7 1 -0.0336 -0.0004
4 7 2 -0.4375 0.0067
4 7 3 -0.1700 0.0037
4 7 4 -0.5195 0.0015
4 7 5 -0.0980 -0.0027
4 7 6 -0.1673 0.0030
4 7 7 -0.1230 0.0002
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4 8 1 0.4484 0.0054
4 8 2 -0.2451 -0.0030
4 8 3 -0.1304 -0.0034
4 8 4 -0.5427 0.0013
4 8 5 0.1144 0.0026
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4 8 7 0.0884 0.0000
4 8 8 -0.0863 0.0030
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4 9 1 -0.1308 -0.0027
4 9 2 -0.1109 -0.0070
4 9 3 0.0087 0.0009
4 9 4 -0.1837 -0.0035
5 0 2 -0.8336 0.0056
5 0 4 -0.4548 0.0022
5 0 6 0.3524 -0.0104
5 0 8 0.2343 0.0021
5 0 10 0.1750 0.0082
5 0 12 -0.3201 0.0078
5 0 14 -0.0166 0.0037
5 0 16 0.1058 -0.0013
5 1 1 0.0750 -0.0035
5 1 2 0.1585 -0.0133
5 1 3 0.0923 -0.0056
5 1 4 0.2207 0.0123
5 1 5 -0.2319 0.0022
5 1 6 -0.2168 0.0048
5 1 7 0.0302 0.0046
5 1 8 -0.2937 0.0085
5 1 9 -0.2641 -0.0057
5 1 10 -0.1812 0.0027
5 1 11 -0.2082 -0.0027
5 1 12 0.0726 -0.0063
5 1 13 -0.1239 0.0012
5 1 14 -0.0697 -0.0060
5 1 15 0.1975 -0.0004
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5 2 12 -0.0071 -0.0021
5 2 13 0.1350 0.0089
5 2 14 -0.0801 0.0008
5 2 15 0.1319 0.0029
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5 3 1 0.0178 0.0051
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5 3 3 0.2550 0.0013
5 3 6 0.1183 -0.0010
5 3 7 -0.0219 -0.0106
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5 3 15 -0.2085 -0.0005
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5 4 7 1.0576 0.0077
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5 4 12 0.2053 -0.0070
5 4 13 -0.0548 -0.0107
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5 5 7 0.3928 0.0081
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5 5 9 0.1536 -0.0055
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12 0 12 -0.1011 -0.0027
12 1 0 0.2680 0.0251
12 1 1 0.1992 -0.0068
12 1 2 -0.1783 -0.0025
12 1 3 -0.0746 -0.0022
12 1 4 0.1392 -0.0049
12 1 5 -0.0823 -0.0051
12 1 6 0.1499 0.0034
12 1 7 0.4929 -0.0007
12 1 8 -0.0874 0.0049
12 1 9 -0.1692 0.0054
12 1 10 -0.0902 -0.0005
12 1 11 -0.0854 0.0006
12 1 12 -0.0514 0.0008
12 2 0 -0.0061 -0.0059
12 2 1 0.2429 -0.0076
12 2 2 0.1565 0.0040
12 2 3 -0.0810 -0.0092
12 2 4 -0.0767 -0.0051
12 2 5 0.1631 -0.0180
12 2 6 -0.2401 -0.0038
12 2 7 -0.1965 -0.0064
12 2 8 -0.0319 -0.0022
12 2 9 -0.5472 -0.0017
12 2 10 -0.7104 0.0005
12 2 11 -0.3265 -0.0037
12 3 0 0.1803 -0.0061
12 3 1 0.0429 0.0064
12 3 2 -0.0211 0.0138
12 3 3 0.0954 -0.0040
12 3 4 -0.3513 -0.0034
12 3 5 -0.0511 -0.0056
12 3 6 0.3823 -0.0059
12 3 7 -0.1906 0.0015
12 3 8 0.2151 -0.0027
12 3 9 0.2559 0.0012
12 3 10 0.1906 -0.0042
12 3 11 -0.2857 -0.0060
12 4 0 -0.1406 0.0219
12 4 1 -0.1479 -0.0025
12 4 2 -0.0807 -0.0062
12 4 3 0.1241 0.0018
12 4 4 0.2116 0.0038
12 4 5 0.0629 0.0025
12 4 6 -0.5549 0.0015
12 4 7 0.1453 -0.0029
12 4 8 0.3055 0.0024
12 4 9 0.1353 -0.0015
12 4 10 -0.1934 -0.0026
12 5 0 0.1513 -0.0047
12 5 1 0.0195 -0.0007
12 5 2 0.0200 0.0030
12 5 3 0.0494 0.0026
12 5 4 0.3131 -0.0011
12 5 5 0.1520 0.0019
12 5 6 0.1444 -0.0026
12 5 7 0.0919 0.0029
12 5 8 0.2634 0.0038
12 6 0 0.0414 0.0042
12 6 1 0.2512 0.0076
12 6 2 -0.3289 -0.0025
12 6 3 -0.3806 -0.0007
12 6 4 0.0956 0.0021
12 7 0 0.0153 0.0084
13 0 2 0.0454 0.0004
13 0 4 0.4601 -0.0137
13 0 6 0.4506 -0.0043
13 0 8 -0.1547 0.0017
13 1 1 0.1704 -0.0084
13 1 2 0.0202 -0.0014
13 1 3 -0.1158 0.0051
13 1 4 -0.0334 -0.0104
13 1 5 -0.0629 0.0002
13 1 6 -0.0711 0.0051
13 1 7 0.0936 -0.0015
13 1 8 0.0614 0.0023
13 1 9 0.1319 -0.0017
13 1 10 0.0398 0.0023
13 2 1 0.2499 0.0033
13 2 2 0.2001 0.0003
13 2 3 0.1300 -0.0044
13 2 4 0.0560 0.0033
13 2 5 -0.1414 -0.0000
13 2 6 0.3018 0.0022
13 2 7 0.1267 -0.0010
13 2 8 0.3238 0.0040
13 2 9 0.2898 -0.0054
13 2 10 -0.0826 0.0016
13 3 1 -0.2839 0.0065
13 3 2 0.2546 -0.0025
13 3 3 0.2829 -0.0034
13 3 4 0.0536 0.0026
13 3 5 0.0653 0.0044
13 3 6 -0.0107 0.0007
13 3 7 0.1739 -0.0051
13 3 8 -0.1091 -0.0013
13 3 9 0.1561 -0.0004
13 3 10 0.2532 -0.0065
13 4 1 0.2130 -0.0129
13 4 2 -0.0289 0.0099
13 4 3 0.0898 0.0045
13 4 4 -0.0981 -0.0009
13 4 5 0.1882 0.0006
13 4 6 -0.0276 0.0052
13 4 7 0.0925 0.0028
13 4 8 0.1954 0.0060
13 5 1 -0.1212 -0.0138
13 5 2 -0.1068 -0.0032
13 5 3 -0.1562 -0.0044
13 5 4 0.0099 -0.0022
13 5 5 0.2880 0.0009
13 5 6 0.1779 -0.0002
13 6 1 0.0615 0.0133
13 6 2 -0.3748 -0.0053
13 6 3 -0.0607 -0.0017
14 0 0 0.1210 -0.0085
14 0 2 0.1258 0.0046
14 0 4 -0.1651 -0.0021
14 0 6 0.1917 -0.0025
14 0 8 -0.2045 -0.0038
14 1 0 -0.1007 -0.0134
14 1 1 -0.0893 -0.0019
14 1 2 0.0972 0.0035
14 1 3 0.1764 -0.0017
14 1 4 0.1926 0.0012
14 1 5 -0.0207 0.0060
14 1 6 0.2663 -0.0020
14 1 7 -0.0579 -0.0016
14 1 8 -0.1959 -0.0011
14 1 9 -0.0694 -0.0040
14 2 0 0.2924 0.0085
14 2 1 0.1444 -0.0006
14 2 2 0.1337 -0.0078
14 2 3 0.0867 -0.0017
14 2 4 -0.0506 -0.0009
14 2 5 -0.2242 -0.0008
14 2 6 0.1311 -0.0006
14 2 7 -0.2117 -0.0047
14 2 8 -0.2281 0.0030
14 2 9 -0.4740 -0.0016
14 3 0 -0.2507 0.0064
14 3 1 -0.2061 -0.0104
14 3 2 -0.0818 -0.0117
14 3 3 0.0096 0.0051
14 3 4 0.3465 0.0002
14 3 5 -0.0409 -0.0072
14 3 6 0.0506 0.0015
14 3 7 -0.0128 -0.0018
14 3 8 0.2339 -0.0048
14 4 0 -0.1060 -0.0063
14 4 1 -0.1126 -0.0010
14 4 2 0.0292 0.0069
14 4 3 0.1201 -0.0076
14 4 4 -0.2407 -0.0023
14 4 5 0.1088 -0.0011
14 4 6 0.2273 0.0006
14 5 0 0.2094 0.0013
14 5 1 -0.1715 -0.0002
14 5 2 0.1555 -0.0058
14 5 3 0.1820 0.0014
15 0 2 0.1459 -0.0011
15 0 4 0.3490 0.0005
15 0 6 0.0848 -0.0025
15 1 1 0.1865 -0.0010
15 1 2 -0.3657 -0.0024
15 1 3 0.1716 -0.0052
15 1 4 0.1031 -0.0003
15 1 5 0.2551 -0.0018
15 1 6 0.1159 -0.0101
15 1 7 -0.0250 -0.0019
15 2 1 0.1940 -0.0060
15 2 2 0.2896 -0.0038
15 2 3 0.0495 0.0035
15 2 4 -0.0157 -0.0026
15 2 5 0.0589 0.0020
15 2 6 0.0668 0.0001
15 2 7 0.1861 0.0034
15 3 1 0.0717 0.0029
15 3 2 -0.2941 0.0070
15 3 3 0.0892 0.0014
15 3 4 0.0781 -0.0022
15 3 5 -0.0643 0.0012
15 3 6 -0.0970 -0.0019
15 4 2 -0.2302 -0.0009
15 4 3 0.1814 -0.0012
15 4 4 -0.0218 0.0013
16 0 0 -0.0386 0.0091
16 0 2 -0.0393 -0.0017
16 0 4 0.0274 0.0054
16 0 6 0.0784 0.0081
16 1 0 0.4848 -0.0030
16 1 1 -0.0655 0.0002
16 1 2 -0.1379 0.0023
16 1 3 -0.1775 0.0026
16 1 4 -0.0579 0.0047
16 1 5 0.1090 0.0014
16 2 0 -0.1210 -0.0023
16 2 1 0.0028 0.0024
16 2 2 0.2854 0.0047
16 2 3 -0.0378 -0.0052
16 2 4 0.1502 -0.0047
16 2 5 -0.0981 0.0010
16 3 0 -0.2006 0.0006
16 3 1 0.2228 0.0085
16 3 2 0.0185 0.0066
16 3 3 -0.0559 -0.0081
0 0 0 0.0 0.0
;
_shelx_fab_checksum 80489
_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 1.257
_oxdiff_exptl_absorpt_empirical_full_min 0.667
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.31253(10) 0.70380(18) 0.58800(9) 0.0504(4) Uani 1 1 d . . . . .
C2 C 0.33097(15) 0.6509(3) 0.50245(13) 0.0650(6) Uani 1 1 d . . . . .
H2 H 0.394621 0.644974 0.483038 0.078 Uiso 1 1 calc R U . . .
C6 C 0.22028(13) 0.7152(3) 0.61416(15) 0.0613(5) Uani 1 1 d . . . . .
H6 H 0.206066 0.753158 0.673379 0.074 Uiso 1 1 calc R U . . .
C5 C 0.14639(16) 0.6725(3) 0.55623(18) 0.0764(7) Uani 1 1 d . . . . .
H5 H 0.082975 0.681551 0.575995 0.092 Uiso 1 1 calc R U . . .
C3 C 0.26009(19) 0.6049(3) 0.44206(15) 0.0786(7) Uani 1 1 d . . . . .
H3 H 0.275546 0.566301 0.383265 0.094 Uiso 1 1 calc R U . . .
C4 C 0.16664(18) 0.6165(3) 0.46916(17) 0.0802(7) Uani 1 1 d . . . . .
H4 H 0.117312 0.586799 0.428995 0.096 Uiso 1 1 calc R U . . .
B7 B 0.39616(16) 0.7573(3) 0.65596(16) 0.0583(6) Uani 1 1 d . . . . .
B9 B 0.4899(2) 0.5994(4) 0.6703(2) 0.0746(8) Uani 1 1 d . . . . .
B8 B 0.4051(2) 0.6153(4) 0.75523(18) 0.0718(7) Uani 1 1 d . . . . .
H7A H 0.4546(16) 0.820(3) 0.6119(15) 0.071(6) Uiso 1 1 d . . . . .
H8A H 0.3328(18) 0.549(3) 0.7573(18) 0.095(8) Uiso 1 1 d . . . . .
H8B H 0.4248(18) 0.682(3) 0.8212(17) 0.091(7) Uiso 1 1 d . . . . .
H9A H 0.565(2) 0.645(3) 0.6843(17) 0.107(9) Uiso 1 1 d . . . . .
H9B H 0.4832(17) 0.521(3) 0.6095(18) 0.087(7) Uiso 1 1 d . . . . .
H9C H 0.465(2) 0.509(4) 0.7376(19) 0.106(9) Uiso 1 1 d . . . . .
H7B H 0.3710(19) 0.853(3) 0.7006(17) 0.097(8) 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 0.0519(8) 0.0518(8) 0.0475(8) 0.0035(6) -0.0008(6) 0.0024(6)
C2 0.0624(12) 0.0851(14) 0.0475(10) 0.0008(10) 0.0016(8) 0.0028(10)
C6 0.0547(10) 0.0661(12) 0.0632(11) -0.0013(9) 0.0038(9) 0.0063(9)
C5 0.0502(11) 0.0817(15) 0.0973(17) 0.0067(13) -0.0048(11) 0.0014(10)
C3 0.0900(17) 0.0918(16) 0.0541(11) -0.0075(11) -0.0124(11) 0.0049(13)
C4 0.0772(15) 0.0828(15) 0.0806(15) -0.0033(13) -0.0304(12) -0.0022(12)
B7 0.0593(12) 0.0558(12) 0.0599(12) 0.0002(10) -0.0071(10) -0.0039(10)
B9 0.0645(14) 0.0899(18) 0.0694(15) 0.0143(14) -0.0057(12) 0.0146(13)
B8 0.0781(16) 0.0847(17) 0.0527(12) 0.0096(12) -0.0081(11) 0.0002(14)
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
C2 N1 C6 117.89(17) . . ?
C2 N1 B7 121.42(16) . . ?
C6 N1 B7 120.66(16) . . ?
N1 C2 H2 118.7 . . ?
N1 C2 C3 122.7(2) . . ?
C3 C2 H2 118.7 . . ?
N1 C6 H6 119.0 . . ?
N1 C6 C5 121.9(2) . . ?
C5 C6 H6 119.0 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5 120.3 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
N1 B7 B9 114.02(18) . . ?
N1 B7 B8 111.56(16) . . ?
N1 B7 H7A 107.1(11) . . ?
N1 B7 H7B 109.3(15) . . ?
B9 B7 B8 55.58(14) . . ?
B9 B7 H7A 81.9(11) . . ?
B9 B7 H7B 131.8(14) . . ?
B8 B7 H7A 131.0(11) . . ?
B8 B7 H7B 89.6(14) . . ?
H7A B7 H7B 104.9(17) . . ?
B7 B9 H9A 117.1(14) . . ?
B7 B9 H9B 104.4(13) . . ?
B7 B9 H9C 106.6(14) . . ?
B8 B9 B7 62.44(15) . . ?
B8 B9 H9A 119.0(14) . . ?
B8 B9 H9B 124.6(13) . . ?
B8 B9 H9C 45.3(13) . . ?
H9A B9 H9B 114.6(19) . . ?
H9A B9 H9C 107.8(18) . . ?
H9B B9 H9C 105.6(18) . . ?
B7 B8 H8A 104.4(13) . . ?
B7 B8 H8B 112.5(12) . . ?
B7 B8 H9C 108.4(13) . . ?
B9 B8 B7 61.98(14) . . ?
B9 B8 H8A 126.5(13) . . ?
B9 B8 H8B 118.4(13) . . ?
B9 B8 H9C 47.6(13) . . ?
H8A B8 H8B 114.5(18) . . ?
H8A B8 H9C 106.4(19) . . ?
H8B B8 H9C 110.2(18) . . ?
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 C2 1.333(2) . ?
N1 C6 1.341(2) . ?
N1 B7 1.582(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.369(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.366(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(4) . ?
C4 H4 0.9300 . ?
B7 B9 1.828(3) . ?
B7 B8 1.836(3) . ?
B7 H7A 1.15(2) . ?
B7 H7B 1.06(3) . ?
B9 B8 1.708(4) . ?
B9 H9A 1.12(3) . ?
B9 H9B 1.08(3) . ?
B9 H9C 1.26(3) . ?
B8 H8A 1.14(3) . ?
B8 H8B 1.13(2) . ?
B8 H9C 1.21(3) . ?
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 C2 C3 C4 1.4(4) . . . . ?
N1 C6 C5 C4 0.0(3) . . . . ?
N1 B7 B9 B8 -100.5(2) . . . . ?
N1 B7 B8 B9 105.1(2) . . . . ?
C2 N1 C6 C5 0.8(3) . . . . ?
C2 N1 B7 B9 -53.4(2) . . . . ?
C2 N1 B7 B8 -114.1(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C6 N1 C2 C3 -1.5(3) . . . . ?
C6 N1 B7 B9 128.6(2) . . . . ?
C6 N1 B7 B8 67.9(2) . . . . ?
C6 C5 C4 C3 -0.1(4) . . . . ?
B7 N1 C2 C3 -179.6(2) . . . . ?
B7 N1 C6 C5 178.85(19) . . . . ?
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 0.496 -0.804 -0.673 483.0 9.1 ?
2 0.125 0.000 0.125 0.0 0.0 ?
3 0.125 0.500 0.625 0.0 0.0 ?
4 0.375 0.000 0.625 0.0 0.0 ?
5 0.375 0.500 0.125 0.0 0.0 ?
6 0.625 0.000 0.375 0.0 0.0 ?
7 0.625 0.500 0.875 0.0 0.0 ?
8 0.875 0.000 0.875 0.0 0.0 ?
9 0.875 0.500 0.375 0.0 0.0 ?