#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:31:39 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/81/7158183.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_7158183
loop_
_publ_author_name
'Abeysekera, Amila M.'
'Averkiev, Boris B.'
'Le Magueres, Pierre'
'Aaker\"oy, Christer B'
_publ_section_title
;
Intermolecular binding preferences of haloethynyl halogen-bond donors as
a function of molecular electrostatic potentials in a family of
N-(pyridin-2-yl)amides.
;
_journal_issue 30
_journal_name_full 'Organic & biomolecular chemistry'
_journal_page_first 6671
_journal_page_last 6681
_journal_paper_doi 10.1039/d1ob01133b
_journal_volume 19
_journal_year 2021
_chemical_formula_moiety 'C13 H8 Br N3 O'
_chemical_formula_sum 'C13 H8 Br N3 O'
_chemical_formula_weight 302.13
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_date 2021-04-26
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2021-06-10 deposited with the CCDC. 2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha 112.512(2)
_cell_angle_beta 93.859(2)
_cell_angle_gamma 97.720(2)
_cell_formula_units_Z 2
_cell_length_a 6.75090(10)
_cell_length_b 9.2249(2)
_cell_length_c 10.2422(2)
_cell_measurement_reflns_used 7400
_cell_measurement_temperature 99.99(10)
_cell_measurement_theta_max 74.3840
_cell_measurement_theta_min 4.7130
_cell_volume 578.97(2)
_computing_cell_refinement 'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_collection 'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_reduction 'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_molecular_graphics 'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 99.99(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_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 -61.00 15.00 0.50 0.05 -- -45.89 57.00-120.00 152
2 \w 33.00 118.00 0.50 0.05 -- 45.89 46.00 -39.00 170
3 \w 33.00 64.00 0.50 0.05 -- 45.89 31.00 99.80 62
4 \w -28.00 30.00 0.50 0.05 -- -45.89 19.00 30.00 116
5 \w -28.00 30.00 0.50 0.05 -- -45.89 19.00 0.00 116
6 \w -28.00 30.00 0.50 0.05 -- -45.89 19.00 -90.00 116
7 \w 33.00 121.00 0.50 0.05 -- 45.89 19.00 90.00 176
8 \w -28.00 30.00 0.50 0.05 -- -45.89 19.00 150.00 116
9 \w -64.00 -33.00 0.50 0.05 -- -45.89 -31.00 49.50 62
10 \w -118.00 -33.00 0.50 0.05 -- -45.89 -46.00 171.00 170
11 \w -108.00 -19.00 0.50 0.20 -- -91.75 77.00 0.00 178
12 \w -54.00 -19.00 0.50 0.20 -- -91.75 46.00 -39.00 70
13 \w -64.00 -33.00 0.50 0.05 -- -45.89 -31.00-172.18 62
14 \w 29.00 69.00 0.50 0.20 -- 101.80 -61.00-180.00 80
15 \w 29.00 69.00 0.50 0.20 -- 101.80 -61.00 30.00 80
16 \w 29.00 69.00 0.50 0.20 -- 101.80 -61.00 60.00 80
17 \w 29.00 104.00 0.50 0.20 -- 101.80 -77.00 150.00 150
18 \w 29.00 69.00 0.50 0.20 -- 101.80 -61.00 -30.00 80
19 \w 29.00 104.00 0.50 0.20 -- 101.80 -94.00 -60.00 150
20 \w 36.00 108.00 0.50 0.20 -- 101.80-125.00-180.00 144
21 \w 36.00 108.00 0.50 0.20 -- 101.80-125.00 -90.00 144
22 \w 29.00 104.00 0.50 0.20 -- 101.80 -94.00-180.00 150
23 \w 36.00 108.00 0.50 0.20 -- 101.80-125.00 -60.00 144
24 \w 29.00 104.00 0.50 0.20 -- 101.80 -94.00 0.00 150
25 \w 29.00 104.00 0.50 0.20 -- 101.80 -94.00 60.00 150
26 \w 36.00 108.00 0.50 0.20 -- 101.80-125.00 150.00 144
27 \w -166.00 -79.00 0.50 0.20 -- -91.75 -29.00-133.85 174
28 \w -163.00-126.00 0.50 0.20 -- -91.75 -77.00-120.00 74
29 \w -163.00-126.00 0.50 0.20 -- -91.75 -77.00 -90.00 74
30 \w -163.00-126.00 0.50 0.20 -- -91.75 -77.00 -30.00 74
31 \w -163.00-127.00 0.50 0.20 -- -91.75 -61.00 30.00 72
32 \w -166.00 -88.00 0.50 0.20 -- -91.75 -30.00 150.00 156
33 \w -163.00-122.00 0.50 0.20 -- -91.75 -45.00 0.00 82
34 \w -163.00-122.00 0.50 0.20 -- -91.75 -45.00 -60.00 82
35 \w -163.00-122.00 0.50 0.20 -- -91.75 -45.00 -90.00 82
36 \w -163.00-121.00 0.50 0.20 -- -91.75 -94.00-180.00 84
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0694677000
_diffrn_orient_matrix_UB_12 -0.1431762000
_diffrn_orient_matrix_UB_13 0.0382985000
_diffrn_orient_matrix_UB_21 0.2082596000
_diffrn_orient_matrix_UB_22 0.0283165000
_diffrn_orient_matrix_UB_23 0.0855826000
_diffrn_orient_matrix_UB_31 -0.0757834000
_diffrn_orient_matrix_UB_32 0.1113365000
_diffrn_orient_matrix_UB_33 0.1348078000
_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 0.0294
_diffrn_reflns_av_unetI/netI 0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 8710
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 74.953
_diffrn_reflns_theta_min 4.713
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 4.766
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.82297
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour yellow
_exptl_crystal_colour_primary yellow
_exptl_crystal_density_diffrn 1.733
_exptl_crystal_description irregular
_exptl_crystal_F_000 300
_exptl_crystal_size_max 0.77
_exptl_crystal_size_mid 0.166
_exptl_crystal_size_min 0.06
_refine_diff_density_max 0.850
_refine_diff_density_min -0.482
_refine_diff_density_rms 0.074
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.069
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 163
_refine_ls_number_reflns 2274
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.069
_refine_ls_R_factor_all 0.0246
_refine_ls_R_factor_gt 0.0244
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.5745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0646
_refine_ls_wR_factor_ref 0.0648
_reflns_Friedel_coverage 0.000
_reflns_number_gt 2241
_reflns_number_total 2274
_reflns_threshold_expression 'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL sample5_a.res in P-1
sample5.res
created by SHELXL-2018/3 at 11:18:33 on 03-Mar-2021
REM Old TITL Sample5 in P1
REM SHELXT solution in P-1: R1 0.075, Rweak 0.010, Alpha 0.076
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C3 C8 O Br
CELL 1.54184 6.7509 9.2249 10.2422 112.512 93.859 97.72
ZERR 2 0.0001 0.0002 0.0002 0.002 0.002 0.002
LATT 1
SFAC C H Br N O
UNIT 26 16 2 6 2
L.S. 4
PLAN 5
CONF
MORE -1
BOND $H
fmap 2
acta
REM
REM
REM
WGHT 0.034500 0.574500
FVAR 0.61075
BR9 3 1.104512 0.221002 0.993772 11.00000 0.01448 0.02597 =
0.02039 0.01176 -0.00297 0.00170
O12 5 -0.095158 0.472736 0.629149 11.00000 0.01931 0.01683 =
0.01894 0.00340 -0.00342 0.00386
N2 4 0.250910 0.116127 0.609091 11.00000 0.01560 0.01540 =
0.01996 0.00743 -0.00370 0.00038
N10 4 -0.004683 0.224933 0.546861 11.00000 0.01571 0.01271 =
0.01694 0.00416 -0.00654 -0.00012
AFIX 43
H10 2 -0.049974 0.128093 0.488995 11.00000 -1.20000
AFIX 0
N16 4 -0.556817 0.185235 0.171336 11.00000 0.01576 0.02055 =
0.01986 0.00830 -0.00393 0.00187
C13 1 -0.270521 0.275454 0.410810 11.00000 0.01439 0.01320 =
0.01709 0.00771 -0.00246 0.00022
C5 1 0.454484 0.408999 0.808361 11.00000 0.01710 0.01799 =
0.01377 0.00656 -0.00338 -0.00307
AFIX 43
H5 2 0.522056 0.506772 0.875208 11.00000 -1.20000
AFIX 0
C4 1 0.540992 0.272059 0.780561 11.00000 0.01375 0.02131 =
0.01710 0.01069 -0.00237 -0.00088
C11 1 -0.116271 0.336176 0.540998 11.00000 0.01255 0.01721 =
0.01457 0.00704 -0.00137 0.00040
C7 1 0.729763 0.269824 0.852021 11.00000 0.01711 0.02201 =
0.01837 0.00981 -0.00155 -0.00070
C18 1 -0.462564 0.313123 0.424771 11.00000 0.01741 0.01727 =
0.01713 0.00686 0.00126 0.00358
AFIX 43
H18 2 -0.498475 0.369481 0.514052 11.00000 -1.20000
AFIX 0
C6 1 0.269064 0.399131 0.736713 11.00000 0.01855 0.01569 =
0.01423 0.00692 -0.00059 0.00124
AFIX 43
H6 2 0.209169 0.488851 0.755043 11.00000 -1.20000
AFIX 0
C1 1 0.174081 0.249873 0.635639 11.00000 0.01376 0.01692 =
0.01489 0.00788 -0.00250 0.00061
C17 1 -0.599690 0.264887 0.302691 11.00000 0.01433 0.02008 =
0.02472 0.00887 -0.00046 0.00386
AFIX 43
H17 2 -0.728512 0.289334 0.312842 11.00000 -1.20000
AFIX 0
C14 1 -0.224615 0.190168 0.275251 11.00000 0.01252 0.01663 =
0.01929 0.00796 -0.00125 0.00173
AFIX 43
H14 2 -0.098265 0.161322 0.262446 11.00000 -1.20000
AFIX 0
C15 1 -0.371046 0.148824 0.159240 11.00000 0.01769 0.01770 =
0.01620 0.00589 -0.00042 0.00163
AFIX 43
H15 2 -0.338843 0.093117 0.068609 11.00000 -1.20000
AFIX 0
C3 1 0.430245 0.128588 0.679585 11.00000 0.01586 0.01768 =
0.02207 0.00984 -0.00223 0.00184
AFIX 43
H3 2 0.485002 0.036404 0.660499 11.00000 -1.20000
AFIX 0
C8 1 0.881902 0.253713 0.907735 11.00000 0.01748 0.02496 =
0.01923 0.01093 -0.00195 0.00009
HKLF 4
REM sample5_a.res in P-1
REM wR2 = 0.0648, GooF = S = 1.069, Restrained GooF = 1.069 for all data
REM R1 = 0.0244 for 2241 Fo > 4sig(Fo) and 0.0246 for all 2274 data
REM 163 parameters refined using 0 restraints
END
WGHT 0.0345 0.5745
REM Highest difference peak 0.850, deepest hole -0.482, 1-sigma level 0.074
Q1 1 1.0654 0.2989 1.0612 11.00000 0.05 0.85
Q2 1 1.1553 0.1437 0.9053 11.00000 0.05 0.51
Q3 1 -0.3454 0.2945 0.4145 11.00000 0.05 0.35
Q4 1 -0.2028 0.3016 0.4670 11.00000 0.05 0.32
Q5 1 0.2506 0.3363 0.6811 11.00000 0.05 0.31
REM The information below was added by Olex2.
REM
REM R1 = 0.0244 for 2241 Fo > 4sig(Fo) and 0.0246 for all 8710 data
REM 163 parameters refined using n/a restraints
REM Highest difference peak 0.85, deepest hole -0.48
REM Mean Shift 0, Max Shift 0.002.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0246
REM R1_gt = 0.0244
REM wR_ref = 0.0648
REM GOOF = 1.069
REM Shift_max = 0.002
REM Shift_mean = 0
REM Reflections_all = 8710
REM Reflections_gt = 2241
REM Parameters = 163
REM Hole = -0.48
REM Peak = 0.85
REM Flack = n/a
;
_cod_data_source_file d1ob01133b2.cif
_cod_data_source_block 4act-Br
_cod_depositor_comments
'Adding full bibliography for 7158173--7158183.cif.'
_cod_database_code 7158183
_shelx_shelxl_version_number 2018/3
_chemical_oxdiff_formula 'C13 H8 Br N3 O'
_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.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 66.97
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
N10(H10), C5(H5), C18(H18), C6(H6), C17(H17), C14(H14), C15(H15), C3(H3)
;
_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 1.358
_oxdiff_exptl_absorpt_empirical_full_min 0.735
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Br9 Br 1.10451(3) 0.22100(2) 0.99377(2) 0.01994(9) Uani 1 1 d . . . . .
O12 O -0.0952(2) 0.47274(17) 0.62915(15) 0.0197(3) Uani 1 1 d . . . . .
N2 N 0.2509(3) 0.1161(2) 0.60909(18) 0.0174(3) Uani 1 1 d . . . . .
N10 N -0.0047(2) 0.22493(19) 0.54686(17) 0.0163(3) Uani 1 1 d . . . . .
H10 H -0.049974 0.128093 0.488995 0.020 Uiso 1 1 calc R U . . .
N16 N -0.5568(3) 0.1852(2) 0.17134(18) 0.0191(4) Uani 1 1 d . . . . .
C13 C -0.2705(3) 0.2755(2) 0.4108(2) 0.0148(4) Uani 1 1 d . . . . .
C5 C 0.4545(3) 0.4090(2) 0.8084(2) 0.0171(4) Uani 1 1 d . . . . .
H5 H 0.522056 0.506772 0.875208 0.021 Uiso 1 1 calc R U . . .
C4 C 0.5410(3) 0.2721(2) 0.7806(2) 0.0171(4) Uani 1 1 d . . . . .
C11 C -0.1163(3) 0.3362(2) 0.5410(2) 0.0149(4) Uani 1 1 d . . . . .
C7 C 0.7298(3) 0.2698(2) 0.8520(2) 0.0192(4) Uani 1 1 d . . . . .
C18 C -0.4626(3) 0.3131(2) 0.4248(2) 0.0172(4) Uani 1 1 d . . . . .
H18 H -0.498475 0.369481 0.514052 0.021 Uiso 1 1 calc R U . . .
C6 C 0.2691(3) 0.3991(2) 0.7367(2) 0.0162(4) Uani 1 1 d . . . . .
H6 H 0.209169 0.488851 0.755043 0.019 Uiso 1 1 calc R U . . .
C1 C 0.1741(3) 0.2499(2) 0.6356(2) 0.0151(4) Uani 1 1 d . . . . .
C17 C -0.5997(3) 0.2649(2) 0.3027(2) 0.0198(4) Uani 1 1 d . . . . .
H17 H -0.728512 0.289334 0.312842 0.024 Uiso 1 1 calc R U . . .
C14 C -0.2246(3) 0.1902(2) 0.2753(2) 0.0161(4) Uani 1 1 d . . . . .
H14 H -0.098265 0.161322 0.262446 0.019 Uiso 1 1 calc R U . . .
C15 C -0.3710(3) 0.1488(2) 0.1592(2) 0.0177(4) Uani 1 1 d . . . . .
H15 H -0.338843 0.093117 0.068609 0.021 Uiso 1 1 calc R U . . .
C3 C 0.4302(3) 0.1286(2) 0.6796(2) 0.0183(4) Uani 1 1 d . . . . .
H3 H 0.485002 0.036404 0.660499 0.022 Uiso 1 1 calc R U . . .
C8 C 0.8819(3) 0.2537(3) 0.9077(2) 0.0205(4) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br9 0.01448(13) 0.02597(14) 0.02039(13) 0.01176(9) -0.00297(8) 0.00170(9)
O12 0.0193(7) 0.0168(7) 0.0189(7) 0.0034(6) -0.0034(5) 0.0039(6)
N2 0.0156(8) 0.0154(8) 0.0200(8) 0.0074(6) -0.0037(6) 0.0004(6)
N10 0.0157(8) 0.0127(8) 0.0169(8) 0.0042(6) -0.0065(6) -0.0001(6)
N16 0.0158(8) 0.0205(8) 0.0199(8) 0.0083(7) -0.0039(6) 0.0019(7)
C13 0.0144(9) 0.0132(8) 0.0171(9) 0.0077(7) -0.0025(7) 0.0002(7)
C5 0.0171(10) 0.0180(9) 0.0138(8) 0.0066(7) -0.0034(7) -0.0031(8)
C4 0.0137(9) 0.0213(10) 0.0171(9) 0.0107(8) -0.0024(7) -0.0009(8)
C11 0.0126(9) 0.0172(9) 0.0146(9) 0.0070(7) -0.0014(7) 0.0004(7)
C7 0.0171(10) 0.0220(10) 0.0184(9) 0.0098(8) -0.0016(8) -0.0007(8)
C18 0.0174(10) 0.0173(9) 0.0171(9) 0.0069(7) 0.0013(7) 0.0036(8)
C6 0.0186(10) 0.0157(9) 0.0142(9) 0.0069(7) -0.0006(7) 0.0012(7)
C1 0.0138(9) 0.0169(9) 0.0149(9) 0.0079(7) -0.0025(7) 0.0006(7)
C17 0.0143(10) 0.0201(10) 0.0247(10) 0.0089(8) -0.0005(8) 0.0039(8)
C14 0.0125(9) 0.0166(9) 0.0193(9) 0.0080(7) -0.0012(7) 0.0017(7)
C15 0.0177(10) 0.0177(9) 0.0162(9) 0.0059(7) -0.0004(7) 0.0016(8)
C3 0.0159(10) 0.0177(9) 0.0221(10) 0.0098(8) -0.0022(7) 0.0018(8)
C8 0.0175(10) 0.0250(10) 0.0192(10) 0.0109(8) -0.0019(8) 0.0001(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'
Br Br -0.6763 1.2805 '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'
loop_
_diffrn_refln_index_h
_diffrn_refln_index_k
_diffrn_refln_index_l
_diffrn_refln_intensity_net
_diffrn_refln_intensity_u
-8 0 0 98.98 3.04
-8 0 1 20.38 1.21
-8 0 1 20.23 1.33
-8 0 2 147.45 4.17
-8 0 3 13.37 0.95
-8 0 4 37.68 1.55
-8 1 -2 134.37 3.72
-8 1 -1 141.18 4.07
-8 1 0 24.71 1.43
-8 1 0 25.02 1.5
-8 1 1 88 3.11
-8 1 1 94.61 3.28
-8 1 2 116.17 3.67
-8 1 3 4.39 0.6
-8 1 4 46.86 1.84
-8 2 -3 63.34 2.13
-8 2 -2 205.6 5.38
-8 2 -1 25.67 1.47
-8 2 0 153.71 4.51
-8 2 0 149.12 4.55
-8 2 1 99.05 3.35
-8 2 2 113.61 3.7
-8 2 2 123.47 3.77
-8 2 3 41.03 1.8
-8 2 4 150.55 4.02
-8 3 2 0.95 0.39
-8 3 3 14.18 0.93
-8 4 -2 150.03 4.03
-8 4 -1 145.2 4.02
-8 4 0 109.75 3.03
-8 4 0 117.78 3.38
-8 4 1 102.85 3.05
-7 -4 1 91.58 3.21
-7 -4 2 76.12 2.9
-7 -4 2 76.15 2.88
-7 -4 2 76.17 2.86
-7 -4 3 195.13 5.46
-7 -4 3 197.76 5.66
-7 -4 4 152.6 4.72
-7 -4 5 7.29 0.83
-7 -4 5 7.39 0.67
-7 -4 6 47.25 1.79
-7 -3 0 44.77 2.09
-7 -3 0 45.35 2.29
-7 -3 1 187.91 5.53
-7 -3 1 195.83 5.71
-7 -3 2 75.95 3.16
-7 -3 2 76.12 3.18
-7 -3 3 90.21 3.59
-7 -3 3 88.6 3.38
-7 -3 4 139.82 4.56
-7 -3 4 137.94 4.74
-7 -3 5 124.17 3.98
-7 -3 5 119.07 4.2
-7 -3 6 117.98 3.92
-7 -2 -1 55.13 2.41
-7 -2 0 3.13 0.74
-7 -2 0 2.96 0.67
-7 -2 1 20.94 1.61
-7 -2 1 24.04 1.77
-7 -2 2 59.18 2.9
-7 -2 2 55.62 2.79
-7 -2 2 55.58 2.81
-7 -2 3 59.65 3.01
-7 -2 3 62.68 2.53
-7 -2 4 39.37 2.23
-7 -2 4 42.4 2.45
-7 -2 4 39.62 1.92
-7 -2 5 19.34 1.57
-7 -2 5 16.2 1.14
-7 -2 5 17.22 1.32
-7 -2 6 0.7 0.3
-7 -2 6 0.2 0.27
-7 -1 -1 128.37 4.42
-7 -1 0 117.25 4.16
-7 -1 0 123.23 4.51
-7 -1 1 111.94 4.27
-7 -1 1 116.16 4.45
-7 -1 1 113.7 4.13
-7 -1 2 118.24 4.62
-7 -1 2 129.56 4.77
-7 -1 2 125.13 4.41
-7 -1 3 423.61 11.31
-7 -1 3 425.74 10.76
-7 -1 3 427.82 11.15
-7 -1 4 139.12 4.8
-7 -1 4 138.84 5.08
-7 -1 4 137.41 4.59
-7 -1 4 139.77 4.39
-7 -1 5 88.36 3.36
-7 -1 5 94.4 3.38
-7 -1 5 100.26 3.5
-7 -1 5 89.27 3.77
-7 -1 6 211.63 5.77
-7 -1 6 212.78 5.82
-7 -1 7 78.62 2.58
-7 0 -2 20.1 1.52
-7 0 -1 9.38 1.18
-7 0 0 18.99 1.54
-7 0 0 25.01 1.89
-7 0 1 13.88 1.5
-7 0 1 16.34 1.54
-7 0 1 15.25 1.5
-7 0 2 2.98 0.79
-7 0 2 2.66 0.8
-7 0 3 39.85 2.32
-7 0 3 32.51 2.29
-7 0 3 35.88 2.32
-7 0 3 39.05 2.08
-7 0 4 2.91 0.67
-7 0 4 2.46 0.79
-7 0 4 2.78 0.71
-7 0 4 3.66 0.76
-7 0 5 8.23 0.97
-7 0 5 7.99 0.9
-7 0 5 9.73 1.09
-7 0 6 8.02 0.9
-7 0 6 9.33 0.96
-7 0 7 0.42 0.3
-7 1 -2 145.29 4.89
-7 1 -1 467.52 12.03
-7 1 0 177.9 6.04
-7 1 1 47.83 2.78
-7 1 1 47.51 2.67
-7 1 1 47.16 2.7
-7 1 2 185.69 6.21
-7 1 2 175.74 6.13
-7 1 2 180.56 6.05
-7 1 2 189.89 5.66
-7 1 3 132.58 4.86
-7 1 3 133.25 5.11
-7 1 3 132.32 4.55
-7 1 3 135.4 4.88
-7 1 4 403.22 10.21
-7 1 4 396.15 10.21
-7 1 4 402.88 10.45
-7 1 5 149.03 4.87
-7 1 5 151.96 4.81
-7 1 6 68.35 2.7
-7 1 6 70.08 2.73
-7 1 7 78.47 2.59
-7 2 -3 11.13 1
-7 2 -3 9.7 1.05
-7 2 -2 19.58 1.61
-7 2 -2 17.39 1.32
-7 2 -1 0.35 0.38
-7 2 -1 0.51 0.59
-7 2 0 96.86 3.55
-7 2 0 98.83 4.19
-7 2 1 0.78 0.45
-7 2 1 1.65 0.55
-7 2 1 1.14 0.64
-7 2 2 142.92 4.79
-7 2 2 141.33 4.47
-7 2 2 143.34 5.22
-7 2 2 140.64 5.11
-7 2 3 0.12 0.37
-7 2 3 -0.09 0.46
-7 2 3 0.28 0.52
-7 2 4 18.81 1.49
-7 2 4 14.62 1.11
-7 2 4 16.56 1.33
-7 2 4 19 1.52
-7 2 5 73.17 2.46
-7 2 5 73.68 2.95
-7 2 6 86.48 2.98
-7 3 -5 241.13 6.06
-7 3 -4 193.63 5.41
-7 3 -3 287.87 7.59
-7 3 -2 154.16 4.91
-7 3 -2 156.57 5.3
-7 3 -1 218.69 6.4
-7 3 -1 225.91 6.99
-7 3 0 216.14 6.84
-7 3 0 203.1 6.11
-7 3 1 125.69 4.37
-7 3 1 121.87 4.24
-7 3 2 57.18 2.56
-7 3 2 56.26 2.7
-7 3 2 55.12 2.81
-7 3 2 55.88 2.9
-7 3 3 32.71 2
-7 3 3 29.76 1.72
-7 3 3 30.09 1.9
-7 3 4 252.18 6.91
-7 3 4 253.49 6.92
-7 3 4 245.2 6.44
-7 3 5 54.14 2.24
-7 3 5 51.96 1.98
-7 3 5 54.72 2.31
-7 3 6 113.92 3.21
-7 4 -6 1.25 0.33
-7 4 -5 3.48 0.57
-7 4 -4 118.16 3.87
-7 4 -3 21.16 1.51
-7 4 -2 66.69 2.88
-7 4 -1 187.48 5.94
-7 4 -1 187.67 5.72
-7 4 0 32.2 1.91
-7 4 0 28.21 1.93
-7 4 1 12.19 1.21
-7 4 1 11.1 1.21
-7 4 1 10.16 1.11
-7 4 2 260.44 7.32
-7 4 2 271.31 7.39
-7 4 2 267.52 7.18
-7 4 3 10.79 1.05
-7 4 3 12.91 1.17
-7 4 3 11.28 1.03
-7 4 4 9.24 0.86
-7 4 4 8.65 0.81
-7 4 4 9.84 0.96
-7 4 5 37.53 1.49
-7 4 5 40.73 1.53
-7 5 -6 52.48 1.86
-7 5 -5 71.94 2.58
-7 5 -4 269.58 7.03
-7 5 -3 129.23 4.22
-7 5 -2 85.06 3.28
-7 5 -2 89.13 3.36
-7 5 -1 102.44 3.72
-7 5 -1 103.05 3.7
-7 5 0 51.89 2.45
-7 5 0 56.14 2.49
-7 5 1 71.34 2.81
-7 5 1 61.26 2.59
-7 5 2 10.75 0.95
-7 5 2 14.32 1.12
-7 5 3 29.1 1.49
-7 5 4 91.66 2.72
-7 6 -5 37.77 1.63
-7 6 -4 90.79 3.07
-7 6 -3 88.93 3.15
-7 6 -2 91.7 3.27
-7 6 -1 139.91 4.35
-7 6 0 165.25 4.83
-7 6 1 60.58 2.36
-7 6 2 57.64 2.13
-7 6 3 73.39 2.25
-7 7 1 0.22 0.22
-6 -6 2 118.99 3.91
-6 -6 2 117.94 3.86
-6 -6 3 93.27 3.39
-6 -6 3 98.4 3.51
-6 -6 4 231.64 6.53
-6 -6 4 236.95 6.34
-6 -6 5 203.99 5.81
-6 -6 7 87.89 2.87
-6 -5 0 11.99 1.04
-6 -5 0 12.21 1.17
-6 -5 1 78.47 3.31
-6 -5 1 75.4 3.14
-6 -5 2 185.86 5.86
-6 -5 3 2.35 0.71
-6 -5 3 2.45 0.7
-6 -5 4 0.57 0.53
-6 -5 4 1.53 0.56
-6 -5 5 3.4 0.64
-6 -5 6 13.43 1.21
-6 -5 6 13.48 1.27
-6 -5 7 0.49 0.37
-6 -5 7 0.26 0.34
-6 -5 7 0.86 0.41
-6 -5 8 2.25 0.48
-6 -4 -2 94.37 3.31
-6 -4 -1 162.25 5.26
-6 -4 0 457.4 11.41
-6 -4 0 457.41 11.82
-6 -4 1 396.25 10.73
-6 -4 1 396.57 10.53
-6 -4 2 163.51 5.7
-6 -4 3 39.33 2.51
-6 -4 3 37.55 2.38
-6 -4 4 295.98 8.36
-6 -4 4 299.59 8.79
-6 -4 5 154.64 4.96
-6 -4 6 266.59 7.42
-6 -4 6 256.93 7.69
-6 -4 7 152.77 4.83
-6 -4 7 139.63 4.77
-6 -4 7 146.71 4.72
-6 -4 7 153.32 4.55
-6 -4 8 15.24 1.18
-6 -4 8 15 1.11
-6 -4 8 15.69 1.18
-6 -4 9 36.81 1.59
-6 -3 -2 -0.27 0.46
-6 -3 -1 172.29 5.9
-6 -3 0 47.78 2.81
-6 -3 0 45.99 2.59
-6 -3 1 37.39 2.55
-6 -3 1 44.18 2.65
-6 -3 2 317.77 9.3
-6 -3 2 313.05 9.2
-6 -3 3 7.06 1.18
-6 -3 3 9.37 1.27
-6 -3 4 113.01 4.76
-6 -3 4 110 4.31
-6 -3 5 24.35 1.71
-6 -3 5 28.51 1.84
-6 -3 6 26.84 2.09
-6 -3 6 24.55 1.75
-6 -3 6 26.6 1.87
-6 -3 7 92.78 3.49
-6 -3 7 92.91 3.52
-6 -3 7 84.88 3.37
-6 -3 8 0.72 0.43
-6 -3 8 0.89 0.41
-6 -3 8 0.52 0.4
-6 -3 9 55.88 2.13
-6 -2 -2 88.68 3.93
-6 -2 -2 91.14 3.6
-6 -2 -1 168.45 5.95
-6 -2 -1 158.4 5.31
-6 -2 0 443.12 11.8
-6 -2 0 463.62 12.33
-6 -2 1 400.39 10.95
-6 -2 1 392.17 10.35
-6 -2 2 314.04 9.11
-6 -2 2 305.4 9.16
-6 -2 2 294.81 8.44
-6 -2 3 100.4 4.53
-6 -2 3 98.08 3.98
-6 -2 3 107.82 4.37
-6 -2 4 169.1 5.49
-6 -2 4 161.1 5.48
-6 -2 4 157.98 5.5
-6 -2 4 177.27 6.33
-6 -2 5 41.12 2.38
-6 -2 5 42.13 2.38
-6 -2 5 39.93 2.35
-6 -2 6 179.23 5.81
-6 -2 6 179.69 5.61
-6 -2 6 184.07 5.78
-6 -2 6 167.79 5.47
-6 -2 6 178.73 6.26
-6 -2 7 284.87 7.56
-6 -2 7 287.62 7.77
-6 -2 7 272.65 7.5
-6 -2 7 294.64 7.94
-6 -2 8 7.48 0.89
-6 -2 8 8.32 0.96
-6 -2 8 7.5 0.82
-6 -2 9 24.75 1.19
-6 -2 9 24.79 1.33
-6 -1 -2 20.22 1.69
-6 -1 -2 21.18 1.91
-6 -1 -1 246.35 7.82
-6 -1 -1 231.29 7.02
-6 -1 0 69.2 3.61
-6 -1 0 63.5 3.24
-6 -1 1 89.64 4.17
-6 -1 1 92.75 4.16
-6 -1 2 46.19 2.73
-6 -1 2 48.73 2.98
-6 -1 2 44.99 2.81
-6 -1 3 164.14 5.81
-6 -1 3 170.13 5.9
-6 -1 3 167.59 5.54
-6 -1 3 169.32 6.33
-6 -1 4 247.93 7.25
-6 -1 4 254.21 7.68
-6 -1 4 260.14 7.58
-6 -1 4 260.25 8.38
-6 -1 4 235.75 7.28
-6 -1 5 78.1 3.56
-6 -1 5 81.63 3.65
-6 -1 5 80.59 3.63
-6 -1 5 79.64 3.42
-6 -1 6 209.69 7.07
-6 -1 6 217.97 6.28
-6 -1 6 200.9 6.15
-6 -1 6 222.34 6.73
-6 -1 6 227.4 6.57
-6 -1 6 222.49 6.81
-6 -1 7 71.02 3.17
-6 -1 7 66.33 2.92
-6 -1 7 70.09 3.08
-6 -1 8 56.53 2.58
-6 -1 8 57.95 2.44
-6 -1 8 59.8 2.53
-6 -1 9 28.39 1.34
-6 -1 9 32.85 1.49
-6 0 -3 246.58 7.17
-6 0 -2 3.81 0.97
-6 0 -2 5.44 1
-6 0 -1 62.69 3.08
-6 0 -1 68.45 3.46
-6 0 -1 71.62 3.69
-6 0 0 498.4 12.94
-6 0 1 214.56 7.23
-6 0 1 215.18 7.18
-6 0 2 151.11 5.18
-6 0 2 148.41 5.62
-6 0 2 152.53 5.62
-6 0 2 159.13 5.98
-6 0 3 195.27 6.42
-6 0 3 209.6 6.85
-6 0 3 204.09 7.25
-6 0 3 202.32 6.88
-6 0 4 34.57 2.36
-6 0 4 30.14 1.92
-6 0 4 33.57 2.27
-6 0 4 35.53 2.4
-6 0 4 31.64 2.57
-6 0 5 28.02 2.1
-6 0 5 25.56 1.77
-6 0 5 26.85 1.96
-6 0 5 28.4 2.08
-6 0 6 32.1 1.96
-6 0 6 30.83 2.37
-6 0 6 33.75 2.23
-6 0 6 37.57 2.32
-6 0 7 70.39 3.15
-6 0 7 73.56 2.92
-6 0 7 77.7 3.32
-6 0 8 10.97 1.06
-6 0 9 20.53 1.14
-6 1 -3 222.28 6.84
-6 1 -2 13.9 1.51
-6 1 -1 305.18 9.15
-6 1 -1 305.33 8.35
-6 1 0 118.77 4.24
-6 1 0 113.92 4.67
-6 1 0 124.4 5.03
-6 1 0 119.85 4.3
-6 1 1 387.89 10.05
-6 1 1 371.98 9.74
-6 1 1 366.3 10.67
-6 1 1 373.07 10.83
-6 1 2 280.33 8.66
-6 1 2 265.36 7.6
-6 1 2 273.36 8.41
-6 1 2 285.38 8.11
-6 1 2 265.96 8.66
-6 1 3 154.27 5.12
-6 1 3 166.75 5.71
-6 1 3 160.4 5.93
-6 1 3 162.19 5.88
-6 1 3 163.03 6.29
-6 1 4 188.86 6.35
-6 1 4 185.43 6.31
-6 1 4 195.95 6.56
-6 1 4 182.98 5.68
-6 1 4 181.44 6.84
-6 1 5 119.65 4.07
-6 1 5 124.23 4.74
-6 1 5 117.91 4.67
-6 1 6 312.91 8.78
-6 1 6 315.77 8.77
-6 1 6 300.47 7.89
-6 1 7 121.16 3.74
-6 1 7 130.36 4.44
-6 1 8 133.84 4.11
-6 1 8 130.57 4.05
-6 2 -4 223.27 6.6
-6 2 -3 194.87 6.35
-6 2 -2 24.45 4.25
-6 2 -2 24.07 2.01
-6 2 -1 99.77 3.75
-6 2 -1 91.42 4.26
-6 2 -1 92.6 3.87
-6 2 0 1.81 0.64
-6 2 0 1.21 0.68
-6 2 0 1.53 0.67
-6 2 0 1.11 0.55
-6 2 1 331.43 9.78
-6 2 1 321.97 9.04
-6 2 1 336.13 9.23
-6 2 2 116.17 4.89
-6 2 2 119.39 4.85
-6 2 2 106.58 4.88
-6 2 2 119.21 4.61
-6 2 2 110.49 4.29
-6 2 3 0.95 0.65
-6 2 3 1.15 0.76
-6 2 3 0.37 0.45
-6 2 3 0.22 0.58
-6 2 4 15.51 1.43
-6 2 4 18.21 1.7
-6 2 4 16.1 1.56
-6 2 5 4.74 0.92
-6 2 5 2.85 0.59
-6 2 5 4.94 0.82
-6 2 6 0.75 0.41
-6 2 7 8.97 0.98
-6 2 7 8.46 0.83
-6 2 7 7.99 0.92
-6 2 8 3.06 0.49
-6 3 -4 283.46 8.04
-6 3 -3 575.32 14.44
-6 3 -2 81.3 3.86
-6 3 -1 333.34 9.32
-6 3 -1 333.67 9.83
-6 3 -1 334.2 9.08
-6 3 -1 314.59 15.86
-6 3 -1 308.38 15.63
-6 3 0 132.79 5.36
-6 3 0 123.53 4.76
-6 3 0 128.25 4.77
-6 3 1 127.55 4.78
-6 3 1 121.04 5.13
-6 3 1 121.74 4.9
-6 3 1 119.17 4.63
-6 3 2 590.64 14.82
-6 3 2 631.85 15.2
-6 3 2 604.02 15.47
-6 3 2 594.43 15.2
-6 3 3 309.36 9.12
-6 3 3 322.08 9.26
-6 3 3 316.29 8.16
-6 3 3 332.2 8.96
-6 3 3 308.59 9.12
-6 3 4 111.6 4.42
-6 3 4 113.5 3.81
-6 3 4 108.4 4.16
-6 3 4 112.32 4.51
-6 3 5 113.33 4.02
-6 3 5 112.08 4.2
-6 3 5 110.21 3.71
-6 3 6 165.05 4.81
-6 3 6 150.2 4.94
-6 3 6 157.95 4.92
-6 3 7 56.17 2.18
-6 3 7 55.98 2.11
-6 4 -3 64.2 3.27
-6 4 -2 0.97 0.57
-6 4 -1 4.38 0.88
-6 4 -1 4.22 0.98
-6 4 -1 4.45 0.86
-6 4 0 138.91 5.15
-6 4 0 138.12 5.22
-6 4 0 138.6 5.06
-6 4 1 60.47 3.15
-6 4 1 67.92 2.8
-6 4 1 70.99 3.39
-6 4 1 62.84 3.47
-6 4 1 73.28 3.47
-6 4 2 20.96 1.82
-6 4 2 19.52 1.45
-6 4 2 23.84 1.88
-6 4 2 25.11 1.9
-6 4 3 2.39 0.6
-6 4 3 1.27 0.61
-6 4 3 1.49 0.57
-6 4 3 0.96 0.58
-6 4 4 12.41 1.13
-6 4 4 17.01 1.53
-6 4 4 13.66 1.31
-6 4 4 14.04 1.32
-6 4 5 10.49 1.15
-6 4 5 10.25 1.06
-6 4 5 9.77 1.02
-6 4 5 10.1 0.94
-6 4 6 1.28 0.41
-6 4 6 0.92 0.41
-6 5 -2 207.78 6.62
-6 5 -2 195.09 5.64
-6 5 -1 395.53 10.76
-6 5 -1 393.55 9.81
-6 5 -1 402.23 10.64
-6 5 0 24.07 1.9
-6 5 0 25.73 1.96
-6 5 0 24.18 1.59
-6 5 0 22.8 1.8
-6 5 1 168.95 5.2
-6 5 1 170 5.79
-6 5 1 167.38 5.59
-6 5 1 178.27 5.9
-6 5 2 256.99 7.02
-6 5 2 253.14 7.28
-6 5 2 264.92 7.59
-6 5 3 98.18 3.47
-6 5 3 103.09 3.96
-6 5 3 93.22 3.5
-6 5 3 96.26 3.73
-6 5 4 295.04 7.43
-6 5 4 286.37 7.82
-6 5 4 294.6 7.75
-6 5 5 51.95 2.02
-6 5 5 53.69 2.19
-6 6 -4 10.73 0.95
-6 6 -3 57.21 2.43
-6 6 -2 1.42 0.48
-6 6 -2 0.78 0.48
-6 6 -1 1.04 0.47
-6 6 -1 2.02 0.55
-6 6 0 107.79 3.75
-6 6 1 1.62 0.5
-6 6 2 33.07 1.79
-6 6 3 0.54 0.33
-6 6 4 10.77 0.85
-6 6 5 61.51 1.96
-6 7 -7 106.29 3.17
-6 7 -6 197.35 5.44
-6 7 -5 147.03 4.06
-6 7 -5 153.23 4.71
-6 7 -4 178.96 5.01
-6 7 -4 191.18 5.67
-6 7 -3 201.96 5.62
-6 7 -3 210.59 6.2
-6 7 -2 204.93 6.17
-6 7 -2 205.84 5.71
-6 7 -1 56.16 2.64
-6 7 -1 52.72 2.31
-6 7 0 33.92 1.96
-6 7 0 33.12 1.75
-6 7 1 95.63 3.21
-6 7 1 96.28 3.41
-6 7 2 97.25 3.07
-6 7 2 92.69 3.15
-6 7 3 31.1 1.4
-6 7 3 31.91 1.38
-6 8 -6 4.31 0.49
-6 8 -5 59.97 1.98
-6 8 -5 59.1 2.22
-6 8 -4 22.2 1.33
-6 8 -4 20.12 1.14
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3 -4 -1 419.44 14.43
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3 0 5 184.92 6.1
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3 0 5 181.82 6.22
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3 0 6 28.19 4.48
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3 0 8 3.63 0.82
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3 2 4 96.57 4
3 2 4 96.14 4.05
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3 2 5 81.15 3.7
3 2 5 80.02 3.38
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3 5 2 201.58 11.69
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6 1 1 232.22 13
6 1 3 29.54 2.12
6 1 3 29.24 2.23
6 1 4 32 2.07
6 1 5 44.23 2.28
6 1 5 51.74 2.52
6 1 6 61.65 2.2
6 2 -3 100.97 8.66
6 2 -2 310.25 15.99
6 2 -1 387.37 18
6 2 3 134.07 4.8
6 2 3 126.38 4.77
6 2 4 142.31 4.71
6 2 4 139.87 4.7
6 2 5 148.48 4.13
6 3 2 0.28 0.41
6 3 2 0.46 0.4
6 3 3 4.96 0.8
6 3 3 5.03 0.68
6 3 3 4.83 0.66
6 3 3 6.29 0.86
6 3 4 7.6 0.82
6 3 4 8.29 0.69
6 4 1 146.98 4.83
6 4 2 85.67 3.06
6 4 3 64.9 2.11
6 5 0 12.2 1.05
6 5 2 7.9 0.61
6 6 0 178.48 4.46
7 -6 2 86.66 3.19
7 -6 3 82.99 3.19
7 -6 4 100.31 3.53
7 -5 1 108.08 4
7 -5 2 83.76 3.52
7 -5 3 133.58 4.72
7 -5 3 132.43 4.38
7 -5 4 276.74 7.69
7 -5 4 276 7.39
7 -5 5 77.04 3.01
7 -5 5 75.84 2.88
7 -4 0 27.35 1.94
7 -4 1 188.71 6.23
7 -4 2 74.65 3.53
7 -4 3 23.5 1.89
7 -4 4 115.91 4.35
7 -4 4 121.39 4.33
7 -4 5 3.3 0.67
7 -4 5 3.39 0.66
7 -3 2 167.71 5.96
7 -3 3 300.64 8.71
7 -3 4 197.9 6.16
7 -3 4 195.03 5.71
7 -3 5 267.15 7.17
7 -3 5 270.09 7.35
7 -2 1 0.87 0.49
7 -2 2 20.13 1.64
7 -2 3 10.78 1.3
7 -2 3 8.69 1.09
7 -2 4 3.53 0.7
7 -2 4 2.15 0.64
7 -2 5 9.91 1.02
7 -2 5 10.82 1.03
7 -1 1 486.02 12.43
7 -1 2 153.61 5.35
7 -1 3 340.02 9.37
7 -1 3 350.21 9.38
7 -1 4 306.23 7.94
7 -1 4 303.93 8.23
7 0 1 11.18 1.33
7 0 2 21.39 1.53
7 0 2 20.76 1.73
7 0 3 1.92 0.6
7 0 3 2.06 0.58
7 0 4 4.68 0.74
7 0 5 29.56 1.31
7 1 1 139.84 5.05
7 1 2 232.83 6.6
7 1 2 238.48 6.98
7 1 3 166.62 4.92
7 1 3 182.76 5.38
7 1 4 280.68 6.69
7 2 1 63.04 2.9
7 2 2 33.37 1.81
7 2 3 41.88 1.57
7 3 1 46.49 2.11
7 3 1 45.68 2.12
8 -3 1 25.72 1.55
8 -2 -1 93.8 3.3
8 -2 0 151.46 4.7
8 -2 1 30.48 1.77
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
C3 N2 C1 117.71(17) . . ?
C11 N10 H10 116.1 . . ?
C11 N10 C1 127.77(17) . . ?
C1 N10 H10 116.1 . . ?
C17 N16 C15 117.24(17) . . ?
C18 C13 C11 119.15(17) . . ?
C14 C13 C11 122.22(17) . . ?
C14 C13 C18 118.52(18) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.16(18) . . ?
C5 C4 C7 124.16(19) . . ?
C3 C4 C5 116.92(18) . . ?
C3 C4 C7 118.89(19) . . ?
O12 C11 N10 125.11(17) . . ?
O12 C11 C13 121.52(17) . . ?
N10 C11 C13 113.36(16) . . ?
C8 C7 C4 174.2(2) . . ?
C13 C18 H18 120.7 . . ?
C17 C18 C13 118.60(18) . . ?
C17 C18 H18 120.7 . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C1 117.95(18) . . ?
C1 C6 H6 121.0 . . ?
N2 C1 N10 112.67(17) . . ?
N2 C1 C6 123.24(18) . . ?
N10 C1 C6 124.02(18) . . ?
N16 C17 C18 123.61(19) . . ?
N16 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.71(18) . . ?
C15 C14 H14 120.6 . . ?
N16 C15 C14 123.30(18) . . ?
N16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N2 C3 C4 123.99(19) . . ?
N2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C7 C8 Br9 177.0(2) . . ?
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
Br9 C8 1.809(2) . ?
O12 C11 1.219(2) . ?
N2 C1 1.341(3) . ?
N2 C3 1.335(3) . ?
N10 H10 0.8600 . ?
N10 C11 1.369(2) . ?
N10 C1 1.398(2) . ?
N16 C17 1.337(3) . ?
N16 C15 1.343(3) . ?
C13 C11 1.504(3) . ?
C13 C18 1.389(3) . ?
C13 C14 1.389(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.401(3) . ?
C5 C6 1.381(3) . ?
C4 C7 1.433(3) . ?
C4 C3 1.401(3) . ?
C7 C8 1.196(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.388(3) . ?
C6 H6 0.9300 . ?
C6 C1 1.400(3) . ?
C17 H17 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9300 . ?
C3 H3 0.9300 . ?
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
C13 C18 C17 N16 -0.8(3) . . . . ?
C13 C14 C15 N16 -0.9(3) . . . . ?
C5 C4 C3 N2 0.6(3) . . . . ?
C5 C6 C1 N2 2.4(3) . . . . ?
C5 C6 C1 N10 -174.25(18) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C11 N10 C1 N2 -176.68(18) . . . . ?
C11 N10 C1 C6 0.3(3) . . . . ?
C11 C13 C18 C17 176.01(18) . . . . ?
C11 C13 C14 C15 -175.10(18) . . . . ?
C7 C4 C3 N2 178.44(19) . . . . ?
C18 C13 C11 O12 -43.5(3) . . . . ?
C18 C13 C11 N10 137.57(19) . . . . ?
C18 C13 C14 C15 1.2(3) . . . . ?
C6 C5 C4 C7 -178.32(18) . . . . ?
C6 C5 C4 C3 -0.6(3) . . . . ?
C1 N2 C3 C4 0.9(3) . . . . ?
C1 N10 C11 O12 -12.8(3) . . . . ?
C1 N10 C11 C13 166.08(18) . . . . ?
C17 N16 C15 C14 -0.2(3) . . . . ?
C14 C13 C11 O12 132.8(2) . . . . ?
C14 C13 C11 N10 -46.1(3) . . . . ?
C14 C13 C18 C17 -0.4(3) . . . . ?
C15 N16 C17 C18 1.1(3) . . . . ?
C3 N2 C1 N10 174.57(17) . . . . ?
C3 N2 C1 C6 -2.5(3) . . . . ?