# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hmcsbr_auto
_database_code_depnum_ccdc_archive 'CCDC 2308034'
loop_
_audit_author_name
_audit_author_address
'pengxiang dong'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Cs2, 2(C5 H14 N2), 0.5(H4 O2)'
_chemical_formula_sum            'C10 H30 Br6 Cs2 N4 O'
_chemical_formula_weight         967.66
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cs Cs -0.3680 2.1192 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'

_cell_length_a                   13.5281(5)
_cell_length_b                   6.9306(2)
_cell_length_c                   13.9050(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1303.70(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3590
_cell_measurement_temperature    297.01(10)
_cell_measurement_theta_max      30.0270
_cell_measurement_theta_min      2.9230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6703
_diffrn_reflns_point_group_measured_fraction_full 0.842
_diffrn_reflns_point_group_measured_fraction_max 0.665
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.166
_diffrn_reflns_theta_min         2.930
_diffrn_ambient_temperature      297.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00   2.00   0.20    0.26    --   -9.32 -89.00  91.00  175
  2  ω     -3.00  23.00   0.20    0.26    --   -9.32 -99.00 -60.00  130
  3  ω    -18.00  29.00   0.20    0.26    --   -9.32 -99.00 -90.00  235
  4  ω    -65.00   6.00   0.20    0.26    --   -9.32 -51.00-157.00  355
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.506
_reflns_Friedel_fraction_full    0.669
_reflns_Friedel_fraction_max     0.466
_reflns_number_gt                2408
_reflns_number_total             2660
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.020(13)
_refine_ls_extinction_coef       0.00211(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2660
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+0.3224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0438
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.980(13)
 0.020(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Others
 Fixed Sof: H00O(0.5) H00P(0.5)
4.a Riding coordinates:
 O00E(H00O,H00P)
4.b Secondary CH2 refined with riding coordinates:
 N008(H00A,H00B), N009(H00C,H00D), C00A(H00E,H00F), C00B(H00G,H00H), C00C(H00I,
 H00J), C00D(H00K,H00L), C00F(H00M,H00N)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs00 Cs 0.500000 -0.00681(7) 0.63004(3) 0.03351(13) Uani 1 2 d S T P . .
Cs1 Cs 0.000000 1.01745(7) 0.70252(4) 0.03465(13) Uani 1 2 d S T P . .
Br3 Br 0.000000 0.51814(10) 0.68985(6) 0.03546(19) Uani 1 2 d S T P . .
Br1 Br 0.500000 0.49634(9) 0.65416(6) 0.0371(2) Uani 1 2 d S T P . .
Br4 Br 0.000000 0.85529(11) 0.45338(7) 0.0396(2) Uani 1 2 d S T P . .
Br Br 0.24971(4) 0.11985(8) 0.65214(6) 0.04339(15) Uani 1 1 d . . . . .
Br2 Br 0.500000 -0.02773(12) 0.37961(6) 0.0437(2) Uani 1 2 d S T P . .
N008 N 0.3212(3) 0.5910(7) 0.3367(3) 0.0408(11) Uani 1 1 d . . . . .
H00A H 0.377270 0.556121 0.365264 0.049 Uiso 1 1 calc R U . . .
H00B H 0.337286 0.663771 0.286279 0.049 Uiso 1 1 calc R U . . .
N009 N 0.1703(3) 0.4855(7) 0.5146(4) 0.0462(12) Uani 1 1 d . . . . .
H00C H 0.183977 0.409641 0.564528 0.055 Uiso 1 1 calc R U . . .
H00D H 0.116814 0.553568 0.530095 0.055 Uiso 1 1 calc R U . . .
C00A C 0.2545(4) 0.6242(9) 0.5031(4) 0.0390(14) Uani 1 1 d . . . . .
H00E H 0.315522 0.557398 0.518460 0.047 Uiso 1 1 calc R U . . .
H00F H 0.246505 0.727497 0.549537 0.047 Uiso 1 1 calc R U . . .
C00B C 0.2715(5) 0.4129(9) 0.3002(4) 0.0425(14) Uani 1 1 d . . . . .
H00G H 0.318107 0.340384 0.261479 0.051 Uiso 1 1 calc R U . . .
H00H H 0.216927 0.450218 0.258875 0.051 Uiso 1 1 calc R U . . .
C00C C 0.2643(5) 0.7117(9) 0.4048(4) 0.0445(17) Uani 1 1 d . . . . .
H00I H 0.198752 0.733240 0.378613 0.053 Uiso 1 1 calc R U . . .
H00J H 0.296457 0.836208 0.410574 0.053 Uiso 1 1 calc R U . . .
C00D C 0.2327(4) 0.2845(8) 0.3789(5) 0.0401(13) Uani 1 1 d . . . . .
H00K H 0.285556 0.262287 0.424699 0.048 Uiso 1 1 calc R U . . .
H00L H 0.215509 0.160784 0.350895 0.048 Uiso 1 1 calc R U . . .
O00E O 0.500000 0.4330(8) 0.4223(4) 0.0411(14) Uani 1 2 d S T P . .
H00O H 0.523040 0.533734 0.448482 0.062 Uiso 0.5 1 d R U P . .
H00P H 0.548810 0.361994 0.407162 0.062 Uiso 0.5 1 d R U P . .
C00F C 0.1442(4) 0.3601(8) 0.4326(4) 0.0419(14) Uani 1 1 d . . . . .
H00M H 0.102881 0.432307 0.388353 0.050 Uiso 1 1 calc R U . . .
H00N H 0.105808 0.251690 0.456046 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cs00 Br1 3.4598(8) 1_545 ?
Cs00 Br1 3.5032(8) . ?
Cs00 Br 3.5114(6) . ?
Cs00 Br 3.5114(6) 4_655 ?
Cs00 Br2 3.4786(9) 2_655 ?
Cs00 Br2 3.4852(9) . ?
Cs1 Br3 3.4650(9) . ?
Cs1 Br3 3.4746(9) 1_565 ?
Cs1 Br4 3.5979(11) 2_575 ?
Cs1 Br4 3.6421(11) . ?
Cs1 Br 3.5222(6) 4_565 ?
Cs1 Br 3.5222(6) 1_565 ?
N008 H00A 0.8900 . ?
N008 H00B 0.8900 . ?
N008 C00B 1.494(8) . ?
N008 C00C 1.479(7) . ?
N009 H00C 0.8900 . ?
N009 H00D 0.8900 . ?
N009 C00A 1.499(7) . ?
N009 C00F 1.478(7) . ?
C00A H00E 0.9700 . ?
C00A H00F 0.9700 . ?
C00A C00C 1.502(8) . ?
C00B H00G 0.9700 . ?
C00B H00H 0.9700 . ?
C00B C00D 1.504(8) . ?
C00C H00I 0.9700 . ?
C00C H00J 0.9700 . ?
C00D H00K 0.9700 . ?
C00D H00L 0.9700 . ?
C00D C00F 1.505(8) . ?
O00E H00O 0.8470 4_655 ?
O00E H00O 0.8470 . ?
O00E H00P 0.8499 . ?
O00E H00P 0.8499 4_655 ?
C00F H00M 0.9700 . ?
C00F H00N 0.9700 . ?

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 Cs00 Br1 168.94(3) 1_545 . ?
Br1 Cs00 Br 103.907(12) 1_545 . ?
Br1 Cs00 Br 75.094(12) . . ?
Br1 Cs00 Br 103.907(12) 1_545 4_655 ?
Br1 Cs00 Br 75.094(12) . 4_655 ?
Br1 Cs00 Br2 93.18(2) 1_545 . ?
Br1 Cs00 Br2 88.38(2) 1_545 2_655 ?
Br Cs00 Br 149.28(2) 4_655 . ?
Br2 Cs00 Br1 97.88(2) . . ?
Br2 Cs00 Br1 80.56(2) 2_655 . ?
Br2 Cs00 Br 95.615(16) . . ?
Br2 Cs00 Br 84.001(16) 2_655 4_655 ?
Br2 Cs00 Br 95.615(16) . 4_655 ?
Br2 Cs00 Br 84.000(16) 2_655 . ?
Br2 Cs00 Br2 178.438(15) 2_655 . ?
Br3 Cs1 Br3 174.18(3) . 1_565 ?
Br3 Cs1 Br4 105.07(2) 1_565 . ?
Br3 Cs1 Br4 69.11(2) . . ?
Br3 Cs1 Br4 107.11(2) . 2_575 ?
Br3 Cs1 Br4 78.71(2) 1_565 2_575 ?
Br3 Cs1 Br 101.019(12) . 4_565 ?
Br3 Cs1 Br 77.800(12) 1_565 1_565 ?
Br3 Cs1 Br 77.800(12) 1_565 4_565 ?
Br3 Cs1 Br 101.019(12) . 1_565 ?
Br4 Cs1 Br4 176.218(18) 2_575 . ?
Br Cs1 Br4 98.247(16) 1_565 2_575 ?
Br Cs1 Br4 98.247(16) 4_565 2_575 ?
Br Cs1 Br4 82.702(16) 4_565 . ?
Br Cs1 Br4 82.702(16) 1_565 . ?
Br Cs1 Br 147.10(3) 4_565 1_565 ?
Cs1 Br3 Cs1 174.18(3) . 1_545 ?
Cs00 Br1 Cs00 168.94(3) 1_565 . ?
Cs1 Br4 Cs1 147.84(2) 2_574 . ?
Cs00 Br Cs1 153.11(2) . 1_545 ?
Cs00 Br2 Cs00 173.67(3) 2_654 . ?
H00A N008 H00B 107.3 . . ?
C00B N008 H00A 108.1 . . ?
C00B N008 H00B 108.1 . . ?
C00C N008 H00A 108.1 . . ?
C00C N008 H00B 108.1 . . ?
C00C N008 C00B 116.7(4) . . ?
H00C N009 H00D 107.1 . . ?
C00A N009 H00C 107.7 . . ?
C00A N009 H00D 107.7 . . ?
C00F N009 H00C 107.7 . . ?
C00F N009 H00D 107.7 . . ?
C00F N009 C00A 118.4(5) . . ?
N009 C00A H00E 108.5 . . ?
N009 C00A H00F 108.5 . . ?
N009 C00A C00C 115.0(5) . . ?
H00E C00A H00F 107.5 . . ?
C00C C00A H00E 108.5 . . ?
C00C C00A H00F 108.5 . . ?
N008 C00B H00G 108.9 . . ?
N008 C00B H00H 108.9 . . ?
N008 C00B C00D 113.5(5) . . ?
H00G C00B H00H 107.7 . . ?
C00D C00B H00G 108.9 . . ?
C00D C00B H00H 108.9 . . ?
N008 C00C C00A 113.6(5) . . ?
N008 C00C H00I 108.8 . . ?
N008 C00C H00J 108.8 . . ?
C00A C00C H00I 108.8 . . ?
C00A C00C H00J 108.8 . . ?
H00I C00C H00J 107.7 . . ?
C00B C00D H00K 108.4 . . ?
C00B C00D H00L 108.4 . . ?
C00B C00D C00F 115.6(5) . . ?
H00K C00D H00L 107.4 . . ?
C00F C00D H00K 108.4 . . ?
C00F C00D H00L 108.4 . . ?
H00O O00E H00O 43.2 . 4_655 ?
H00O O00E H00P 107.3 4_655 4_655 ?
H00O O00E H00P 107.3 . . ?
H00O O00E H00P 150.4 . 4_655 ?
H00P O00E H00O 150.4 . 4_655 ?
H00P O00E H00P 102.0 . 4_655 ?
N009 C00F C00D 113.4(5) . . ?
N009 C00F H00M 108.9 . . ?
N009 C00F H00N 108.9 . . ?
C00D C00F H00M 108.9 . . ?
C00D C00F H00N 108.9 . . ?
H00M C00F H00N 107.7 . . ?

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
N008 C00B C00D C00F 71.0(7) . . . . ?
N009 C00A C00C N008 -85.3(7) . . . . ?
C00A N009 C00F C00D 39.3(7) . . . . ?
C00B N008 C00C C00A 72.6(7) . . . . ?
C00B C00D C00F N009 -87.1(6) . . . . ?
C00C N008 C00B C00D -53.1(7) . . . . ?
C00F N009 C00A C00C 35.8(8) . . . . ?

_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_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.980(13)
2 0.020(13)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_auto
_database_code_depnum_ccdc_archive 'CCDC 2308035'
loop_
_audit_author_name
_audit_author_address
'pengxiang dong'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H20 Br3 Cs0.30 N2.70 O0.50'
_chemical_formula_weight         405.64

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'
Cs Cs -0.7457 7.9052 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'

_cell_length_a                   13.4298(3)
_cell_length_b                   6.81540(10)
_cell_length_c                   13.7663(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1260.02(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3161
_cell_measurement_theta_min      3.2640
_cell_measurement_theta_max      74.8180

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_F_000             778
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    18.248
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4171
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.291
_diffrn_reflns_theta_max         76.316
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.747
_diffrn_reflns_point_group_measured_fraction_full 0.798
_reflns_number_total             2064
_reflns_number_gt                2021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.498
_reflns_Friedel_fraction_max     0.520
_reflns_Friedel_fraction_full    0.583

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1088P)²+0.8101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.27(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2064
_refine_ls_number_parameters     122
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br01 Br 0.500000 0.4807(3) 0.43305(13) 0.0274(4) Uani 1 2 d DS TU P . .
Br02 Br 1.000000 0.5011(2) 0.47045(14) 0.0279(4) Uani 1 2 d S T P . .
Br03 Br 0.500000 -0.1395(2) 0.17271(15) 0.0301(4) Uani 1 2 d DS TU P . .
Br04 Br 0.75067(8) 0.89142(18) 0.47227(12) 0.0318(4) Uani 1 1 d . . . . .
Br05 Br 1.000000 1.0287(3) 0.74569(15) 0.0341(5) Uani 1 2 d S T P . .
Cs06 Cs 0.500000 -0.0170(3) 0.4207(2) 0.0266(8) Uani 0.387(6) 2 d DS TU P A 5
N00 N 1.000000 -0.0077(5) 0.9943(3) 0.0249(13) Uani 0.787(5) 2 d S T P B 3
H00O H 1.035630 -0.090855 0.958624 0.030 Uiso 0.7848 1 d R U P . .
H00P H 1.040600 0.062855 1.031634 0.030 Uiso 0.7848 1 d R U P . .
H00Q H 0.957890 -0.074635 1.031634 0.030 Uiso 0.7848 1 d R U P . .
H00R H 0.965880 0.072055 0.955394 0.030 Uiso 0.7848 1 d R U P . .
N008 N 0.8218(7) 0.4099(15) 0.7904(7) 0.0275(19) Uani 1 1 d . U . . .
H00A H 0.837806 0.336897 0.841714 0.033 Uiso 1 1 calc R U . . .
H00B H 0.878310 0.444714 0.761490 0.033 Uiso 1 1 calc R U . . .
O009 O 1.000000 0.5635(19) 0.7026(9) 0.031(3) Uani 1 2 d GS T P . .
H00S H 1.033842 0.668717 0.699937 0.046 Uiso 0.5 1 d G U P . .
H00T H 0.992173 0.530239 0.643538 0.046 Uiso 0.5 1 d G U P . .
C00A C 0.6703(9) 0.5140(16) 0.6084(8) 0.025(2) Uani 1 1 d . U . . .
H00C H 0.611475 0.438888 0.591191 0.030 Uiso 1 1 calc R U . . .
H00D H 0.685417 0.598453 0.553650 0.030 Uiso 1 1 calc R U . . .
C00B C 0.7716(9) 0.592(2) 0.8262(10) 0.031(2) Uani 1 1 d . U . . .
H00E H 0.818880 0.666583 0.864449 0.037 Uiso 1 1 calc R U . . .
H00F H 0.717291 0.554248 0.868825 0.037 Uiso 1 1 calc R U . . .
C00C C 0.7542(8) 0.374(2) 0.6199(11) 0.030(3) Uani 1 1 d . U . . .
H00G H 0.815880 0.442138 0.605532 0.036 Uiso 1 1 calc R U . . .
H00H H 0.746698 0.269886 0.572431 0.036 Uiso 1 1 calc R U . . .
C00D C 0.7312(9) 0.7208(16) 0.7474(9) 0.025(2) Uani 1 1 d . U . . .
H00I H 0.712488 0.845460 0.776056 0.030 Uiso 1 1 calc R U . . .
H00J H 0.784333 0.746499 0.701325 0.030 Uiso 1 1 calc R U . . .
N00E N 0.6438(7) 0.6425(17) 0.6928(8) 0.036(2) Uani 1 1 d . U . . .
H00K H 0.607851 0.743154 0.671173 0.044 Uiso 1 1 calc R U . . .
H00L H 0.605820 0.574336 0.733602 0.044 Uiso 1 1 calc R U . . .
C00F C 0.7628(9) 0.2821(18) 0.7200(10) 0.030(3) Uani 1 1 d . U . . .
H00M H 0.795163 0.155368 0.714303 0.035 Uiso 1 1 calc R U . . .
H00N H 0.696571 0.260643 0.746033 0.035 Uiso 1 1 calc R U . . .
Cs00 Cs 1.000000 -0.0077(5) 0.9943(3) 0.0249(13) Uani 0.213(5) 2 d S T P B 4
N N 0.500000 -0.0170(3) 0.4207(2) 0.0266(8) Uani 0.613(6) 2 d DS T P A 6
HA H 0.500000 0.005220 0.357404 0.032 Uiso 0.62 2 d R U P . .
HB H 0.500000 -0.144870 0.431874 0.032 Uiso 0.62 2 d R U P . .
HC H 0.554620 0.035130 0.447024 0.032 Uiso 0.62 1 d R U P . .
HD H 0.444690 0.038160 0.447584 0.032 Uiso 0.62 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Br01 Cs06 3.397(3) . ?
Br01 Cs06 3.427(3) 1_565 ?
Br02 Cs00 3.379(4) 2_754 ?
Br02 Cs00 3.468(4) 2_764 ?
Br03 Cs06 3.515(4) . ?
Br03 Cs06 3.629(4) 2_654 ?
Br04 Cs00 3.4543(14) 2_764 ?
Br04 Cs06 3.4965(14) 1_565 ?
Br05 Cs00 3.432(5) 1_565 ?
Br05 Cs00 3.464(5) 2_764 ?
Cs06 HA 0.8849 . ?
Cs06 HB 0.8847 . ?
Cs06 HC 0.8919 . ?
Cs06 HD 0.9110 . ?
N00 H00O 0.8899 . ?
N00 H00P 0.8900 . ?
N00 H00Q 0.8900 . ?
N00 H00R 0.8900 . ?
N00 H00O 0.8899 4_755 ?
N00 H00P 0.8901 4_755 ?
N00 H00Q 0.8900 4_755 ?
N00 H00R 0.8900 4_755 ?
N008 C00B 1.494(16) . ?
N008 C00F 1.525(16) . ?
N008 H00A 0.8900 . ?
N008 H00B 0.8900 . ?
O009 H00S 0.8500 . ?
O009 H00T 0.8500 . ?
O009 H00T 0.85(13) 4_755 ?
C00A C00C 1.486(15) . ?
C00A N00E 1.498(16) . ?
C00A H00C 0.9700 . ?
C00A H00D 0.9700 . ?
C00B C00D 1.499(17) . ?
C00B H00E 0.9700 . ?
C00B H00F 0.9700 . ?
C00C C00F 1.518(19) . ?
C00C H00G 0.9700 . ?
C00C H00H 0.9700 . ?
C00D N00E 1.493(15) . ?
C00D H00I 0.9700 . ?
C00D H00J 0.9700 . ?
N00E H00K 0.8900 . ?
N00E H00L 0.8900 . ?
C00F H00M 0.9700 . ?
C00F H00N 0.9700 . ?
Cs00 H00O 0.8899 . ?
Cs00 H00P 0.8900 . ?
Cs00 H00Q 0.8900 . ?
Cs00 H00R 0.8900 . ?
N HA 0.8849 . ?
N HB 0.8847 . ?
N HC 0.8919 . ?
N HD 0.9110 . ?

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
Br01 Cs06 Br01 174.30(11) . 1_545 ?
Br01 Cs06 Br04 99.68(4) . 4_645 ?
Br01 Cs06 Br04 79.15(4) 1_545 4_645 ?
Br01 Cs06 Br04 99.68(4) . 1_545 ?
Br01 Cs06 Br04 79.15(4) 1_545 1_545 ?
Br04 Cs06 Br04 148.65(10) 4_645 1_545 ?
Br01 Cs06 Br03 106.59(8) . . ?
Br01 Cs06 Br03 79.10(6) 1_545 . ?
Br04 Cs06 Br03 98.90(5) 4_645 . ?
Br04 Cs06 Br03 98.90(5) 1_545 . ?
Br01 Cs06 Br03 70.05(6) . 2_655 ?
Br01 Cs06 Br03 104.25(8) 1_545 2_655 ?
Br04 Cs06 Br03 81.87(6) 4_645 2_655 ?
Br04 Cs06 Br03 81.87(6) 1_545 2_655 ?
Br03 Cs06 Br03 176.64(8) . 2_655 ?
Br01 Cs06 HA 83.0 . . ?
Br01 Cs06 HA 102.7 1_545 . ?
Br04 Cs06 HA 103.3 4_645 . ?
Br04 Cs06 HA 103.3 1_545 . ?
Br03 Cs06 HA 23.6 . . ?
Br03 Cs06 HA 153.0 2_655 . ?
Br01 Cs06 HB 167.2 . . ?
Br01 Cs06 HB 7.1 1_545 . ?
Br04 Cs06 HB 77.8 4_645 . ?
Br04 Cs06 HB 77.8 1_545 . ?
Br03 Cs06 HB 86.3 . . ?
Br03 Cs06 HB 97.1 2_655 . ?
HA Cs06 HB 109.8 . . ?
Br01 Cs06 HC 65.3 . . ?
Br01 Cs06 HC 112.2 1_545 . ?
Br04 Cs06 HC 141.3 4_645 . ?
Br04 Cs06 HC 36.6 1_545 . ?
Br03 Cs06 HC 119.3 . . ?
Br03 Cs06 HC 59.7 2_655 . ?
HA Cs06 HC 109.4 . . ?
HB Cs06 HC 108.8 . . ?
Br01 Cs06 HD 64.4 . . ?
Br01 Cs06 HD 113.1 1_545 . ?
Br04 Cs06 HD 37.5 4_645 . ?
Br04 Cs06 HD 140.9 1_545 . ?
Br03 Cs06 HD 119.5 . . ?
Br03 Cs06 HD 59.4 2_655 . ?
HA Cs06 HD 109.2 . . ?
HB Cs06 HD 109.7 . . ?
HC Cs06 HD 110.0 . . ?
H00O N00 H00P 109.5 . . ?
H00O N00 H00Q 109.5 . . ?
H00P N00 H00Q 109.4 . . ?
H00O N00 H00R 109.5 . . ?
H00P N00 H00R 109.5 . . ?
H00Q N00 H00R 109.5 . . ?
H00O N00 H00O 65.1 . 4_755 ?
H00P N00 H00O 172.8 . 4_755 ?
H00Q N00 H00O 69.5 . 4_755 ?
H00R N00 H00O 77.3 . 4_755 ?
H00O N00 H00P 172.8 . 4_755 ?
H00P N00 H00P 75.6 . 4_755 ?
H00Q N00 H00P 63.5 . 4_755 ?
H00R N00 H00P 72.7 . 4_755 ?
H00O N00 H00P 109.5 4_755 4_755 ?
H00O N00 H00Q 69.5 . 4_755 ?
H00P N00 H00Q 63.5 . 4_755 ?
H00Q N00 H00Q 78.9 . 4_755 ?
H00R N00 H00Q 171.0 . 4_755 ?
H00O N00 H00Q 109.5 4_755 4_755 ?
H00P N00 H00Q 109.4 4_755 4_755 ?
H00O N00 H00R 77.3 . 4_755 ?
H00P N00 H00R 72.7 . 4_755 ?
H00Q N00 H00R 171.0 . 4_755 ?
H00R N00 H00R 62.0 . 4_755 ?
H00O N00 H00R 109.5 4_755 4_755 ?
H00P N00 H00R 109.5 4_755 4_755 ?
H00Q N00 H00R 109.5 4_755 4_755 ?
C00B N008 C00F 116.7(8) . . ?
C00B N008 H00A 108.1 . . ?
C00F N008 H00A 108.1 . . ?
C00B N008 H00B 108.1 . . ?
C00F N008 H00B 108.1 . . ?
H00A N008 H00B 107.3 . . ?
H00S O009 H00T 104.5 . . ?
H00S O009 H00S 64.6 . 4_755 ?
H00T O009 H00S 96.8 . 4_755 ?
H00S O009 H00T 96.8 . 4_755 ?
H00T O009 H00T 14.2 . 4_755 ?
C00C C00A N00E 118.2(10) . . ?
C00C C00A H00C 107.8 . . ?
N00E C00A H00C 107.8 . . ?
C00C C00A H00D 107.8 . . ?
N00E C00A H00D 107.8 . . ?
H00C C00A H00D 107.1 . . ?
N008 C00B C00D 114.3(11) . . ?
N008 C00B H00E 108.7 . . ?
C00D C00B H00E 108.7 . . ?
N008 C00B H00F 108.7 . . ?
C00D C00B H00F 108.7 . . ?
H00E C00B H00F 107.6 . . ?
C00A C00C C00F 114.8(11) . . ?
C00A C00C H00G 108.6 . . ?
C00F C00C H00G 108.6 . . ?
C00A C00C H00H 108.6 . . ?
C00F C00C H00H 108.6 . . ?
H00G C00C H00H 107.5 . . ?
N00E C00D C00B 116.0(10) . . ?
N00E C00D H00I 108.3 . . ?
C00B C00D H00I 108.3 . . ?
N00E C00D H00J 108.3 . . ?
C00B C00D H00J 108.3 . . ?
H00I C00D H00J 107.4 . . ?
C00D N00E C00A 114.4(9) . . ?
C00D N00E H00K 108.7 . . ?
C00A N00E H00K 108.7 . . ?
C00D N00E H00L 108.7 . . ?
C00A N00E H00L 108.7 . . ?
H00K N00E H00L 107.6 . . ?
C00C C00F N008 112.4(10) . . ?
C00C C00F H00M 109.1 . . ?
N008 C00F H00M 109.1 . . ?
C00C C00F H00N 109.1 . . ?
N008 C00F H00N 109.1 . . ?
H00M C00F H00N 107.9 . . ?
Br02 Cs00 Br05 88.56(10) 2_755 1_545 ?
Br02 Cs00 Br04 102.69(6) 2_755 2_765 ?
Br05 Cs00 Br04 84.02(8) 1_545 2_765 ?
Br02 Cs00 Br04 102.69(6) 2_755 3_565 ?
Br05 Cs00 Br04 84.02(8) 1_545 3_565 ?
Br04 Cs00 Br04 151.57(13) 2_765 3_565 ?
Br02 Cs00 Br05 93.21(10) 2_755 2_765 ?
Br05 Cs00 Br05 178.23(12) 1_545 2_765 ?
Br04 Cs00 Br05 95.58(8) 2_765 2_765 ?
Br04 Cs00 Br05 95.58(8) 3_565 2_765 ?
Br02 Cs00 Br02 168.99(16) 2_755 2_765 ?
Br05 Cs00 Br02 80.43(10) 1_545 2_765 ?
Br04 Cs00 Br02 76.31(6) 2_765 2_765 ?
Br04 Cs00 Br02 76.31(6) 3_565 2_765 ?
Br05 Cs00 Br02 97.81(11) 2_765 2_765 ?
Br02 Cs00 H00O 46.5 2_755 . ?
Br05 Cs00 H00O 59.7 1_545 . ?
Br04 Cs00 H00O 64.9 2_765 . ?
Br04 Cs00 H00O 128.2 3_565 . ?
Br05 Cs00 H00O 121.7 2_765 . ?
Br02 Cs00 H00O 125.6 2_765 . ?
Br02 Cs00 H00P 126.4 2_755 . ?
Br05 Cs00 H00P 122.5 1_545 . ?
Br04 Cs00 H00P 48.2 2_765 . ?
Br04 Cs00 H00P 121.4 3_565 . ?
Br05 Cs00 H00P 56.3 2_765 . ?
Br02 Cs00 H00P 61.1 2_765 . ?
H00O Cs00 H00P 109.5 . . ?
Br02 Cs00 H00Q 63.0 2_755 . ?
Br05 Cs00 H00Q 127.8 1_545 . ?
Br04 Cs00 H00Q 141.7 2_765 . ?
Br04 Cs00 H00Q 63.4 3_565 . ?
Br05 Cs00 H00Q 53.3 2_765 . ?
Br02 Cs00 H00Q 124.4 2_765 . ?
H00O Cs00 H00Q 109.5 . . ?
H00P Cs00 H00Q 109.4 . . ?
Br02 Cs00 H00R 123.3 2_755 . ?
Br05 Cs00 H00R 49.9 1_545 . ?
Br04 Cs00 H00R 107.8 2_765 . ?
Br04 Cs00 H00R 46.2 3_565 . ?
Br05 Cs00 H00R 128.8 2_765 . ?
Br02 Cs00 H00R 48.3 2_765 . ?
H00O Cs00 H00R 109.5 . . ?
H00P Cs00 H00R 109.5 . . ?
H00Q Cs00 H00R 109.5 . . ?
Br02 Cs00 H00O 46.54(5) 2_755 4_755 ?
Br05 Cs00 H00O 59.69(5) 1_545 4_755 ?
Br04 Cs00 H00O 128.23(7) 2_765 4_755 ?
Br04 Cs00 H00O 64.94(7) 3_565 4_755 ?
Br05 Cs00 H00O 121.69(5) 2_765 4_755 ?
Br02 Cs00 H00O 125.59(6) 2_765 4_755 ?
H00O Cs00 H00O 65.1 . 4_755 ?
H00P Cs00 H00O 172.8 . 4_755 ?
H00Q Cs00 H00O 69.5 . 4_755 ?
H00R Cs00 H00O 77.3 . 4_755 ?
Br02 Cs00 H00P 126.40(5) 2_755 4_755 ?
Br05 Cs00 H00P 122.46(4) 1_545 4_755 ?
Br04 Cs00 H00P 121.38(7) 2_765 4_755 ?
Br04 Cs00 H00P 48.17(8) 3_565 4_755 ?
Br05 Cs00 H00P 56.33(4) 2_765 4_755 ?
Br02 Cs00 H00P 61.13(6) 2_765 4_755 ?
H00O Cs00 H00P 172.8 . 4_755 ?
H00P Cs00 H00P 75.6 . 4_755 ?
H00Q Cs00 H00P 63.5 . 4_755 ?
H00R Cs00 H00P 72.7 . 4_755 ?
H00O Cs00 H00P 109.5 4_755 4_755 ?
Br02 Cs00 H00Q 62.98(6) 2_755 4_755 ?
Br05 Cs00 H00Q 127.79(4) 1_545 4_755 ?
Br04 Cs00 H00Q 63.41(7) 2_765 4_755 ?
Br04 Cs00 H00Q 141.65(7) 3_565 4_755 ?
Br05 Cs00 H00Q 53.27(4) 2_765 4_755 ?
Br02 Cs00 H00Q 124.42(5) 2_765 4_755 ?
H00O Cs00 H00Q 69.5 . 4_755 ?
H00P Cs00 H00Q 63.5 . 4_755 ?
H00Q Cs00 H00Q 78.9 . 4_755 ?
H00R Cs00 H00Q 171.0 . 4_755 ?
H00O Cs00 H00Q 109.5 4_755 4_755 ?
H00P Cs00 H00Q 109.4 4_755 4_755 ?
Br02 Cs00 H00R 123.30(6) 2_755 4_755 ?
Br05 Cs00 H00R 49.88(5) 1_545 4_755 ?
Br04 Cs00 H00R 46.22(7) 2_765 4_755 ?
Br04 Cs00 H00R 107.83(7) 3_565 4_755 ?
Br05 Cs00 H00R 128.81(5) 2_765 4_755 ?
Br02 Cs00 H00R 48.34(6) 2_765 4_755 ?
H00O Cs00 H00R 77.3 . 4_755 ?
H00P Cs00 H00R 72.7 . 4_755 ?
H00Q Cs00 H00R 171.0 . 4_755 ?
H00R Cs00 H00R 62.0 . 4_755 ?
H00O Cs00 H00R 109.5 4_755 4_755 ?
H00P Cs00 H00R 109.5 4_755 4_755 ?
H00Q Cs00 H00R 109.5 4_755 4_755 ?
HA N HB 109.8 . . ?
HA N HC 109.4 . . ?
HB N HC 108.8 . . ?
HA N HD 109.2 . . ?
HB N HD 109.7 . . ?
HC N HD 110.0 . . ?

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
C00F N008 C00B C00D -52.3(15) . . . . ?
N00E C00A C00C C00F 36.5(15) . . . . ?
N008 C00B C00D N00E 69.4(14) . . . . ?
C00B C00D N00E C00A -86.6(13) . . . . ?
C00C C00A N00E C00D 39.8(15) . . . . ?
C00A C00C C00F N008 -85.6(13) . . . . ?
C00B N008 C00F C00C 72.5(14) . . . . ?

_refine_diff_density_max         1.248
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.248



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hmbr_auto
_database_code_depnum_ccdc_archive 'CCDC 2308036'
loop_
_audit_author_name
_audit_author_address
'pengxiang dong'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(Br), 0.5(H2 O), 2(H4 N0.5), C5 H14 N2'
_chemical_formula_sum            'C5 H23 Br3 N3 O0.50'
_chemical_formula_weight         372.99
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'

_cell_length_a                   13.3845(9)
_cell_length_b                   6.7534(5)
_cell_length_c                   13.7252(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1240.63(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2803
_cell_measurement_temperature    286.95(11)
_cell_measurement_theta_max      28.8870
_cell_measurement_theta_min      2.9440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23678
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5631
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.638
_diffrn_reflns_theta_min         2.968
_diffrn_ambient_temperature      287.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  26.00   0.50    0.44    --  -12.22 -99.00-150.00   72
  2  ω    -36.00  -1.00   0.50    0.44    --  -12.22 -88.00   5.00   70
  3  ω    -58.00  19.00   0.50    0.44    --   13.66 -56.00 114.00  154
  4  ω     46.00  85.00   0.50    0.44    --   13.66 178.00  30.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    0.888
_reflns_Friedel_fraction_max     0.717
_reflns_number_gt                2321
_reflns_number_total             2892
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 
;
 Flack x determined using 858 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       0.0071(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      0.976
_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)+(0.0487P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H00W(0.5) H00X(0.5)
3.a Riding coordinates:
 N007(H00O,H00P,H00Q), N007(H00R), N00A(H00S,H00T,H00U), N00A(H00V)
3.b Free rotating group:
 O006(H00W,H00X)
3.c Secondary CH2 refined with riding coordinates:
 N008(H00A,H00B), N009(H00C,H00D), C00B(H00E,H00F), C00C(H00G,H00H), C00D(H00I,
 H00J), C00E(H00K,H00L), C00F(H00M,H00N)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br01 Br 0.500000 0.5217(2) 0.56805(9) 0.0306(3) Uani 1 2 d S T P . .
Br02 Br 0.500000 0.1363(2) 0.82653(11) 0.0340(4) Uani 1 2 d S T P . .
Br03 Br 0.000000 0.4988(2) 0.53009(10) 0.0323(3) Uani 1 2 d S T P . .
Br04 Br 0.25050(7) 0.10536(15) 0.52831(10) 0.0354(3) Uani 1 1 d . . . . .
Br05 Br 0.000000 -0.0291(2) 0.25396(10) 0.0381(4) Uani 1 2 d S T P . .
O006 O 0.000000 0.4353(15) 0.2981(6) 0.031(2) Uani 1 2 d GS T P . .
H00W H 0.012227 0.312292 0.292783 0.046 Uiso 0.5 1 d G U P . .
H00X H -0.025355 0.477823 0.245321 0.046 Uiso 0.5 1 d G U P . .
N007 N 0.000000 0.9941(17) 0.5025(9) 0.038(3) Uani 1 2 d S T P . .
H00O H -0.049030 1.051504 0.469029 0.046 Uiso 1 1 d R U . . .
H00P H -0.025200 0.898675 0.539869 0.046 Uiso 1 1 d R U . . .
H00Q H 0.030000 1.084004 0.539869 0.046 Uiso 1 1 d R U . . .
H00R H 0.044230 0.942405 0.461349 0.046 Uiso 1 1 d R U . . .
N008 N 0.3293(6) 0.4852(13) 0.3908(6) 0.040(2) Uani 1 1 d . . . . .
H00A H 0.383115 0.555201 0.407178 0.048 Uiso 1 1 calc R U . . .
H00B H 0.315301 0.406812 0.441115 0.048 Uiso 1 1 calc R U . . .
N009 N 0.1790(5) 0.5910(12) 0.2105(5) 0.0318(18) Uani 1 1 d . . . . .
H00C H 0.121803 0.554875 0.238296 0.038 Uiso 1 1 calc R U . . .
H00D H 0.163881 0.666111 0.159311 0.038 Uiso 1 1 calc R U . . .
N00A N 0.500000 0.0189(19) 0.5779(11) 0.041(3) Uani 1 2 d S T P . .
H00S H 0.531220 -0.066245 0.538895 0.050 Uiso 1 1 d R U . . .
H00T H 0.544610 0.080265 0.615355 0.050 Uiso 1 1 d R U . . .
H00U H 0.456780 -0.046255 0.615355 0.050 Uiso 1 1 d R U . . .
H00V H 0.467400 0.107755 0.542145 0.050 Uiso 1 1 d R U . . .
C00B C 0.3576(7) 0.3570(14) 0.3089(7) 0.031(2) Uani 1 1 d . . . . .
H00E H 0.396803 0.246994 0.333479 0.037 Uiso 1 1 calc R U . . .
H00F H 0.399520 0.431678 0.264428 0.037 Uiso 1 1 calc R U . . .
C00C C 0.2297(7) 0.4112(16) 0.1749(8) 0.035(2) Uani 1 1 d . . . . .
H00G H 0.284801 0.450637 0.133229 0.041 Uiso 1 1 calc R U . . .
H00H H 0.183077 0.336426 0.135195 0.041 Uiso 1 1 calc R U . . .
C00D C 0.2361(8) 0.7151(18) 0.2817(8) 0.036(3) Uani 1 1 d . . . . .
H00I H 0.302715 0.737518 0.256234 0.043 Uiso 1 1 calc R U . . .
H00J H 0.203514 0.842974 0.287258 0.043 Uiso 1 1 calc R U . . .
C00E C 0.2446(7) 0.6271(16) 0.3800(9) 0.036(3) Uani 1 1 d . . . . .
H00K H 0.182773 0.558823 0.395235 0.043 Uiso 1 1 calc R U . . .
H00L H 0.252759 0.732926 0.427188 0.043 Uiso 1 1 calc R U . . .
C00F C 0.2697(7) 0.2771(16) 0.2538(8) 0.035(2) Uani 1 1 d . . . . .
H00M H 0.216272 0.250499 0.299816 0.042 Uiso 1 1 calc R U . . .
H00N H 0.288596 0.151907 0.224532 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O006 H00W 0.8502 . ?
O006 H00W 0.85(10) 4 ?
O006 H00X 0.8502 . ?
O006 H00X 0.85(14) 4 ?
N007 H00O 0.8900 4 ?
N007 H00O 0.8900 . ?
N007 H00P 0.8900 . ?
N007 H00P 0.8900 4 ?
N007 H00Q 0.8900 . ?
N007 H00Q 0.8900 4 ?
N007 H00R 0.8899 4 ?
N007 H00R 0.8899 . ?
N008 H00A 0.8900 . ?
N008 H00B 0.8900 . ?
N008 C00B 1.469(12) . ?
N008 C00E 1.493(12) . ?
N009 H00C 0.8900 . ?
N009 H00D 0.8900 . ?
N009 C00C 1.475(13) . ?
N009 C00D 1.497(12) . ?
N00A H00S 0.8901 4_655 ?
N00A H00S 0.8901 . ?
N00A H00T 0.8900 . ?
N00A H00T 0.8900 4_655 ?
N00A H00U 0.8899 . ?
N00A H00U 0.8900 4_655 ?
N00A H00V 0.8899 4_655 ?
N00A H00V 0.8898 . ?
C00B H00E 0.9700 . ?
C00B H00F 0.9700 . ?
C00B C00F 1.499(13) . ?
C00C H00G 0.9700 . ?
C00C H00H 0.9700 . ?
C00C C00F 1.510(15) . ?
C00D H00I 0.9700 . ?
C00D H00J 0.9700 . ?
C00D C00E 1.479(16) . ?
C00E H00K 0.9700 . ?
C00E H00L 0.9700 . ?
C00F H00M 0.9700 . ?
C00F H00N 0.9700 . ?

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
H00W O006 H00W 22.2 . 4 ?
H00W O006 H00X 100.3 . 4 ?
H00W O006 H00X 109.5 . . ?
H00W O006 H00X 109.5 4 4 ?
H00X O006 H00W 100.3 . 4 ?
H00X O006 H00X 47.1 . 4 ?
H00O N007 H00O 95.0 . 4 ?
H00O N007 H00P 153.2 . 4 ?
H00O N007 H00P 109.5 . . ?
H00O N007 H00P 109.5 4 4 ?
H00O N007 H00Q 70.6 . 4 ?
H00O N007 H00Q 109.5 4 4 ?
H00O N007 H00Q 109.5 . . ?
H00O N007 H00R 109.5 4 4 ?
H00O N007 H00R 109.5 . . ?
H00O N007 H00R 49.6 . 4 ?
H00P N007 H00O 153.2 . 4 ?
H00P N007 H00P 44.5 . 4 ?
H00P N007 H00Q 89.5 . 4 ?
H00P N007 H00Q 109.5 . . ?
H00P N007 H00Q 109.5 4 4 ?
H00P N007 H00R 109.5 . . ?
H00P N007 H00R 109.5 4 4 ?
H00P N007 H00R 80.2 . 4 ?
H00Q N007 H00O 70.6 . 4 ?
H00Q N007 H00P 89.5 . 4 ?
H00Q N007 H00Q 53.6 . 4 ?
H00Q N007 H00R 159.0 . 4 ?
H00Q N007 H00R 109.5 . . ?
H00Q N007 H00R 109.5 4 4 ?
H00R N007 H00O 49.6 . 4 ?
H00R N007 H00P 80.2 . 4 ?
H00R N007 H00Q 159.0 . 4 ?
H00R N007 H00R 83.4 . 4 ?
H00A N008 H00B 106.9 . . ?
C00B N008 H00A 107.3 . . ?
C00B N008 H00B 107.3 . . ?
C00B N008 C00E 119.9(7) . . ?
C00E N008 H00A 107.3 . . ?
C00E N008 H00B 107.3 . . ?
H00C N009 H00D 107.4 . . ?
C00C N009 H00C 108.2 . . ?
C00C N009 H00D 108.2 . . ?
C00C N009 C00D 116.3(7) . . ?
C00D N009 H00C 108.2 . . ?
C00D N009 H00D 108.2 . . ?
H00S N00A H00S 56.0 . 4_655 ?
H00S N00A H00T 109.5 4_655 4_655 ?
H00S N00A H00T 109.5 . . ?
H00S N00A H00T 164.4 . 4_655 ?
H00S N00A H00U 109.5 4_655 4_655 ?
H00S N00A H00U 73.9 . 4_655 ?
H00S N00A H00U 109.5 . . ?
H00S N00A H00V 109.5 4_655 4_655 ?
H00S N00A H00V 82.7 . 4_655 ?
H00S N00A H00V 109.5 . . ?
H00T N00A H00S 164.4 . 4_655 ?
H00T N00A H00T 84.3 . 4_655 ?
H00T N00A H00U 109.5 . . ?
H00T N00A H00U 57.4 . 4_655 ?
H00T N00A H00U 109.5 4_655 4_655 ?
H00T N00A H00V 71.1 . 4_655 ?
H00T N00A H00V 109.5 4_655 4_655 ?
H00T N00A H00V 109.5 . . ?
H00U N00A H00S 73.9 . 4_655 ?
H00U N00A H00T 57.4 . 4_655 ?
H00U N00A H00U 81.1 . 4_655 ?
H00U N00A H00V 166.1 . 4_655 ?
H00U N00A H00V 109.5 4_655 4_655 ?
H00U N00A H00V 109.5 . . ?
H00V N00A H00S 82.7 . 4_655 ?
H00V N00A H00T 71.1 . 4_655 ?
H00V N00A H00U 166.1 . 4_655 ?
H00V N00A H00V 58.7 . 4_655 ?
N008 C00B H00E 108.9 . . ?
N008 C00B H00F 108.9 . . ?
N008 C00B C00F 113.3(8) . . ?
H00E C00B H00F 107.7 . . ?
C00F C00B H00E 108.9 . . ?
C00F C00B H00F 108.9 . . ?
N009 C00C H00G 108.6 . . ?
N009 C00C H00H 108.6 . . ?
N009 C00C C00F 114.7(9) . . ?
H00G C00C H00H 107.6 . . ?
C00F C00C H00G 108.6 . . ?
C00F C00C H00H 108.6 . . ?
N009 C00D H00I 108.7 . . ?
N009 C00D H00J 108.7 . . ?
H00I C00D H00J 107.6 . . ?
C00E C00D N009 114.2(9) . . ?
C00E C00D H00I 108.7 . . ?
C00E C00D H00J 108.7 . . ?
N008 C00E H00K 108.7 . . ?
N008 C00E H00L 108.7 . . ?
C00D C00E N008 114.0(9) . . ?
C00D C00E H00K 108.7 . . ?
C00D C00E H00L 108.7 . . ?
H00K C00E H00L 107.6 . . ?
C00B C00F C00C 115.1(9) . . ?
C00B C00F H00M 108.5 . . ?
C00B C00F H00N 108.5 . . ?
C00C C00F H00M 108.5 . . ?
C00C C00F H00N 108.5 . . ?
H00M C00F H00N 107.5 . . ?

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
N008 C00B C00F C00C 85.7(11) . . . . ?
N009 C00C C00F C00B -70.1(12) . . . . ?
N009 C00D C00E N008 84.9(11) . . . . ?
C00B N008 C00E C00D -35.5(13) . . . . ?
C00C N009 C00D C00E -72.5(11) . . . . ?
C00D N009 C00C C00F 52.2(11) . . . . ?
C00E N008 C00B C00F -39.7(12) . . . . ?

_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
;
