#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:58:51 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060733.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_7060733
loop_
_publ_author_name
'Sirenko, Valerii Y.'
'Kucheriv, Olesia I.'
'Naumova, Dina D.'
'Fesych, Igor V.'
'Linnik, Rostyslav P.'
'Dascălu, Ioan-Andrei'
'Shova, Sergiu'
'Fritsky, Igor O.'
'Gural'skiy, Il'ya A.'
_publ_section_title
;
 Chiral organic--inorganic lead halide perovskites based on α-alanine
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12606
_journal_page_last               12612
_journal_paper_doi               10.1039/D1NJ01089A
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety         'Br3 Pb, C3 H8 N O2, H2 O'
_chemical_formula_sum            'C3 H10 Br3 N O3 Pb'
_chemical_formula_weight         555.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6219)
;
_audit_update_record
;
2021-01-26 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.41(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.836(4)
_cell_length_b                   6.0904(11)
_cell_length_c                   8.790(3)
_cell_measurement_reflns_used    1212
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.0030
_cell_measurement_theta_min      2.3180
_cell_volume                     1167.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean 8.0797
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  50.00   1.00   12.50    --  -15.52  77.00  30.00   84
  2  ω     25.00  52.00   1.00   12.50    --  -15.52  77.00  60.00   27
  3  ω    -23.00  46.00   1.00   12.50    --  -15.52  77.00 -60.00   69
  4  ω     -5.00  81.00   1.00   12.50    --   17.94  77.00-180.00   86
  5  ω     -4.00  81.00   1.00   12.50    --   17.94  77.00 -60.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4219
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.347
_diffrn_reflns_theta_min         1.867
_exptl_absorpt_coefficient_mu    24.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.157
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2392
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0436
_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/[σ²(Fo²)+(0.0437P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2081
_reflns_number_total             2392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01089a2.cif
_cod_data_source_block           shi_4456_ilgu
_cod_depositor_comments
'Adding full bibliography for 7060732--7060735.cif.'
_cod_database_code               7060733
_shelx_shelxl_version_number     2018/3
_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   0.192
_shelx_estimated_absorpt_t_min   0.051
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2B-C1 \\sim O2A-C1
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(O2B) = Uiso(O2A)
4. Others
 Fixed Sof: O2B(0.5) H2B(0.5) O2A(0.5) H2A(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2B(H2B), O2A(H2A)
5.b Ternary CH refined with riding coordinates:
 C2(H2)
5.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_shelx_res_file
;
TITL shi_4456_ilgu_b.res in C2
    shi_4456_ilgu.res
    created by SHELXL-2018/3 at 13:36:11 on 01-Dec-2020
REM Old TITL shi_4456_ilgu_a.res in C2/m
REM SHELXT solution in C2: R1 0.109, Rweak 0.008, Alpha 0.041
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Flack x = 0.449 ( 0.036 ) from 826 Parsons' quotients
REM Formula found by SHELXT: N2 O Br3 Pb
CELL 0.71073 21.8361 6.0904 8.7896 90 92.407 90
ZERR 4 0.0043 0.0011 0.0029 0 0.02 0
LATT -7
SYMM -X,+Y,-Z
SFAC C H Br N O Pb
UNIT 12 40 12 4 12 4
EQIV $1 +X,-1+Y,+Z
EQIV $2 1-X,-1+Y,1-Z
EQIV $3 1.5-X,-0.5+Y,1-Z
EQIV $4 1.5-X,0.5+Y,1-Z
EADP O2B O2A
SADI 0.01 O2B C1 O2A C1

L.S. 15
PLAN  7
SIZE 0.1 0.15 0.3
TEMP 22.85
HTAB N1 Br1_$1
HTAB N1 Br3_$2
HTAB N1 O1_$3
HTAB N1 Br1
HTAB O1W Br2_$4
HTAB O1W Br3_$3
HTAB O2B O1W
HTAB O2A O1W
CONF
htab
BOND
LIST 6
MORE -1
BOND $H
fmap 2
acta
SHEL 99 0.8
OMIT -2 0 1
OMIT -21 -3 1
OMIT -2 2 1
REM <olex2.extras>
REM <HklSrc "%.\\shi_4456_ilgu.hkl">
REM </olex2.extras>

WGHT    0.043700
FVAR       0.16797
PB1   6    0.495996    0.504510    0.244138    11.00000    0.03098    0.02438 =
         0.03469    0.00015    0.00147   -0.00023
BR1   3    0.594219    0.518504    0.498924    11.00000    0.02880    0.02921 =
         0.05014   -0.00608   -0.00253   -0.00118
BR2   3    0.596700    0.503446    0.027057    11.00000    0.03304    0.05348 =
         0.04702    0.00742    0.00034   -0.00505
BR3   3    0.487696    0.991755    0.251885    11.00000    0.05363    0.02850 =
         0.08474    0.00594    0.02192    0.00254
N1    4    0.654481    0.025269    0.564520    11.00000    0.02533    0.02501 =
         0.05876    0.00832    0.00405   -0.00006
AFIX 137
H1A   2    0.625010   -0.074075    0.574216    11.00000   -1.20000
H1B   2    0.682193   -0.026040    0.502162    11.00000   -1.20000
H1C   2    0.638320    0.148670    0.526333    11.00000   -1.20000
AFIX   0

O1W   5    0.855503    0.538840    0.793331    11.00000    0.04880    0.05460 =
         0.12044   -0.01845   -0.01444   -0.00388
AFIX   3
H1WA  2    0.853113    0.661160    0.841901    11.00000   -1.50000
H1WB  2    0.894193    0.507740    0.793551    11.00000   -1.50000
AFIX   0

C1    1    0.735845    0.233863    0.692248    11.00000    0.02638    0.02987 =
         0.04822   -0.00872    0.00174    0.00755
O1    5    0.751938    0.285204    0.574960    11.00000    0.03928    0.04447 =
         0.04530    0.00615    0.01260   -0.01730
PART 2
O2B   5    0.765849    0.263537    0.828392    10.50000    0.04401
AFIX   3
H2B   2    0.798299    0.342637    0.815292    10.50000   -1.50000
AFIX   0
PART 0
C2    1    0.684126    0.070352    0.714804    11.00000    0.04403    0.04251 =
         0.03750   -0.00977    0.00532    0.00107
AFIX  13
H2    2    0.653850    0.140939    0.777915    11.00000   -1.20000
AFIX   0
C3    1    0.703996   -0.136007    0.791038    11.00000    0.07634    0.06278 =
         0.06488    0.01440    0.01999   -0.01782
AFIX 137
H3A   2    0.669059   -0.208667    0.830685    11.00000   -1.50000
H3B   2    0.732994   -0.103018    0.872968    11.00000   -1.50000
H3C   2    0.722817   -0.230128    0.718886    11.00000   -1.50000
AFIX   0
PART 1
O2A   5    0.752655    0.330485    0.826150    10.50000    0.04401
AFIX   3
H2A   2    0.785365    0.408115    0.816360    10.50000   -1.50000
AFIX   0
HKLF 4




REM  shi_4456_ilgu_b.res in C2
REM wR2 = 0.1037, GooF = S = 1.061, Restrained GooF = 1.060 for all data
REM R1 = 0.0436 for 2081 Fo > 4sig(Fo) and 0.0513 for all 2392 data
REM 100 parameters refined using 2 restraints

END

WGHT      0.0437      0.0000

REM Instructions for potential hydrogen bonds
HTAB N1 Br1_$1
HTAB N1 Br3_$2
HTAB N1 O1_$3
HTAB N1 Br1
HTAB O1W Br2_$4
HTAB O1W Br3_$3
HTAB O2B O1W
EQIV $8 x, y-1, z+1
HTAB C3 Br2_$8
HTAB O2A O1W

REM Highest difference peak  1.328,  deepest hole -0.981,  1-sigma level  0.179
Q1    1   0.4613  0.5047  0.1568  11.00000  0.05    1.33
Q2    1   0.5203  0.5086  0.1568  11.00000  0.05    1.06
Q3    1   0.5298  0.5039  0.3572  11.00000  0.05    1.01
Q4    1   0.4775  0.4850  0.3409  11.00000  0.05    0.98
Q5    1   0.6136  0.5015  0.4201  11.00000  0.05    0.88
Q6    1   0.5894  0.5069 -0.1233  11.00000  0.05    0.70
Q7    1   0.6220  0.5222  0.1361  11.00000  0.05    0.67
;
_shelx_res_checksum              23971
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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
Pb1 Pb 0.49600(2) 0.50451(16) 0.24414(6) 0.0300(2) Uani 1 1 d . . . . .
Br1 Br 0.59422(7) 0.5185(4) 0.49892(19) 0.0362(5) Uani 1 1 d . . . . .
Br2 Br 0.59670(7) 0.5034(6) 0.02706(19) 0.0446(4) Uani 1 1 d . . . . .
Br3 Br 0.48770(8) 0.9918(9) 0.2519(2) 0.0551(6) Uani 1 1 d . . . . .
N1 N 0.6545(5) 0.025(2) 0.5645(15) 0.036(3) Uani 1 1 d . . . . .
H1A H 0.625010 -0.074075 0.574216 0.044 Uiso 1 1 calc R U . . .
H1B H 0.682193 -0.026040 0.502162 0.044 Uiso 1 1 calc R U . . .
H1C H 0.638320 0.148670 0.526333 0.044 Uiso 1 1 calc R U . . .
O1W O 0.8555(6) 0.539(2) 0.7933(18) 0.075(5) Uani 1 1 d . . . . .
H1WA H 0.853113 0.661160 0.841901 0.113 Uiso 1 1 d R U . . .
H1WB H 0.894193 0.507740 0.793551 0.113 Uiso 1 1 d R U . . .
C1 C 0.7358(7) 0.234(3) 0.692(2) 0.035(4) Uani 1 1 d D . . . .
O1 O 0.7519(5) 0.285(2) 0.5750(15) 0.043(3) Uani 1 1 d . . . . .
O2B O 0.7658(12) 0.264(5) 0.828(2) 0.044(5) Uiso 0.5 1 d D . P A 2
H2B H 0.798299 0.342637 0.815292 0.066 Uiso 0.5 1 d R U P A 2
C2 C 0.6841(9) 0.070(3) 0.715(2) 0.041(5) Uani 1 1 d . . . . .
H2 H 0.653850 0.140939 0.777915 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7040(11) -0.136(4) 0.791(3) 0.068(7) Uani 1 1 d . . . . .
H3A H 0.669059 -0.208667 0.830685 0.101 Uiso 1 1 calc R U . . .
H3B H 0.732994 -0.103018 0.872968 0.101 Uiso 1 1 calc R U . . .
H3C H 0.722817 -0.230128 0.718886 0.101 Uiso 1 1 calc R U . . .
O2A O 0.7527(13) 0.330(4) 0.826(2) 0.044(5) Uiso 0.5 1 d D . P A 1
H2A H 0.785365 0.408115 0.816360 0.066 Uiso 0.5 1 d R U P A 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0310(3) 0.0244(3) 0.0347(3) 0.0002(5) 0.0015(2) -0.0002(6)
Br1 0.0288(8) 0.0292(10) 0.0501(9) -0.0061(16) -0.0025(6) -0.0012(14)
Br2 0.0330(8) 0.0535(11) 0.0470(9) 0.007(2) 0.0003(7) -0.005(2)
Br3 0.0536(11) 0.0285(11) 0.0847(14) 0.0059(13) 0.0219(9) 0.003(2)
N1 0.025(6) 0.025(7) 0.059(9) 0.008(9) 0.004(6) 0.000(7)
O1W 0.049(8) 0.055(10) 0.120(13) -0.018(11) -0.014(8) -0.004(8)
C1 0.026(9) 0.030(8) 0.048(12) -0.009(9) 0.002(8) 0.008(8)
O1 0.039(8) 0.044(8) 0.045(8) 0.006(6) 0.013(6) -0.017(6)
C2 0.044(11) 0.043(12) 0.038(10) -0.010(8) 0.005(8) 0.001(8)
C3 0.076(17) 0.063(14) 0.065(17) 0.014(13) 0.020(14) -0.018(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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
Br1 Pb1 Br1 84.93(5) . 2_656 ?
Br1 Pb1 Br2 98.60(5) 2_656 2_655 ?
Br1 Pb1 Br2 176.13(7) . 2_655 ?
Br1 Pb1 Br3 88.40(8) 2_656 1_545 ?
Br1 Pb1 Br3 92.96(7) . 1_545 ?
Br2 Pb1 Br1 87.41(5) . . ?
Br2 Pb1 Br1 172.23(5) . 2_656 ?
Br2 Pb1 Br2 89.02(5) . 2_655 ?
Br2 Pb1 Br3 93.69(8) . . ?
Br2 Pb1 Br3 88.73(9) 2_655 1_545 ?
Br2 Pb1 Br3 93.26(8) . 1_545 ?
Br3 Pb1 Br1 89.83(7) . . ?
Br3 Pb1 Br1 85.04(7) . 2_656 ?
Br3 Pb1 Br2 88.91(9) . 2_655 ?
Br3 Pb1 Br3 172.62(7) . 1_545 ?
Pb1 Br1 Pb1 94.98(5) . 2_656 ?
Pb1 Br2 Pb1 90.98(5) . 2_655 ?
Pb1 Br3 Pb1 172.62(7) . 1_565 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1WA O1W H1WB 105.5 . . ?
O1 C1 O2B 127(2) . . ?
O1 C1 C2 123.5(17) . . ?
O1 C1 O2A 126(2) . . ?
O2B C1 C2 108(2) . . ?
O2A C1 C2 110(2) . . ?
C1 O2B H2B 108.9 . . ?
N1 C2 C1 107.8(15) . . ?
N1 C2 H2 107.9 . . ?
N1 C2 C3 110.9(14) . . ?
C1 C2 H2 107.9 . . ?
C3 C2 C1 114.1(16) . . ?
C3 C2 H2 107.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 O2A H2A 110.3 . . ?
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
Pb1 Br1 3.060(2) 2_656 ?
Pb1 Br1 3.0363(17) . ?
Pb1 Br2 3.0617(18) 2_655 ?
Pb1 Br2 2.9713(19) . ?
Pb1 Br3 2.974(5) . ?
Pb1 Br3 3.129(5) 1_545 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C2 1.47(2) . ?
O1W H1WA 0.8613 . ?
O1W H1WB 0.8657 . ?
C1 O1 1.15(2) . ?
C1 O2B 1.35(2) . ?
C1 C2 1.52(3) . ?
C1 O2A 1.35(2) . ?
O2B H2B 0.8685 . ?
C2 H2 0.9800 . ?
C2 C3 1.48(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
O2A H2A 0.8639 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Br1 0.89 2.65 3.395(14) 142.2 1_545 yes
N1 H1A Br3 0.89 2.98 3.564(13) 125.0 2_646 yes
N1 H1B O1 0.89 1.98 2.833(18) 159.4 4_646 yes
N1 H1C Br1 0.89 2.46 3.320(14) 163.4 . yes
O1W H1WA Br2 0.86 2.60 3.384(15) 151.6 4_656 yes
O1W H1WB Br3 0.87 2.63 3.475(14) 166.3 4_646 yes
O2B H2B O1W 0.87 1.75 2.61(3) 170.5 . yes
O2A H2A O1W 0.86 1.75 2.61(3) 173.9 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 N1 -9(2) . . . . ?
O1 C1 C2 C3 115(2) . . . . ?
O2B C1 C2 N1 -175.7(17) . . . . ?
O2B C1 C2 C3 -52(2) . . . . ?
O2A C1 C2 N1 161.9(17) . . . . ?
O2A C1 C2 C3 -74(2) . . . . ?
