####################################################################### 
# 
# 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_BA2CsPbBr7_430K
_audit_block_doi                 10.5517/ccdc.csd.cc2b80pb
_database_code_depnum_ccdc_archive 'CCDC 2152661'
loop_
_audit_author_name
_audit_author_address
'Yan Qin'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-27
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br14 Cs2 Pb4, 4(C4 H12 N)'
_chemical_formula_sum            'C16 H48 Br14 Cs2 N4 Pb4'
_chemical_formula_weight         2509.90
_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'
Pb Pb -3.3944 10.1111 '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      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   5.8949(3)
_cell_length_b                   5.8949(3)
_cell_length_c                   40.048(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1391.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    429.98(18)
_cell_measurement_theta_max      26.0050
_cell_measurement_theta_min      3.4550
_shelx_estimated_absorpt_T_max   0.203
_shelx_estimated_absorpt_T_min   0.151
_exptl_absorpt_coefficient_mu    23.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.995
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2212
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.385
_diffrn_reflns_theta_min         3.493
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      429.98(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  46.28   0.38    5.50    --  -20.20  77.00 150.00  256
  2  ω     -1.00  46.12   0.38    5.50    --  -20.20  77.00-150.00  124
  3  ω    -28.00   6.20   0.38    5.50    --   20.20  77.00   0.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0175257000
_diffrn_orient_matrix_UB_12      -0.0158481000
_diffrn_orient_matrix_UB_13      0.0066972000
_diffrn_orient_matrix_UB_21      0.0025519000
_diffrn_orient_matrix_UB_22      0.1060017000
_diffrn_orient_matrix_UB_23      -0.0536961000
_diffrn_orient_matrix_UB_31      0.0001777000
_diffrn_orient_matrix_UB_32      0.0547817000
_diffrn_orient_matrix_UB_33      0.1074106000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                459
_reflns_number_total             568
_reflns_odcompleteness_completeness 94.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.079
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         568
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.033
_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)+(0.0659P)²+2.5942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C2 = C2-C1
 1.54 with sigma of 0.02
 N1-C1
 1.47 with sigma of 0.02
 C4-C3 = C3-C2
 1.54 with sigma of 0.02
 N1-C2
 2.458 with sigma of 0.04
 C3-C1
 2.515 with sigma of 0.04
 C4-C2
 2.515 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 N1, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: N1(0.125) H1A(0.125) H1B(0.125) H1C(0.125) C1(0.125) H1D(0.125)
 H1E(0.125) C2(0.125) H2A(0.125) H2B(0.125) C3(0.125) H3A(0.125) H3B(0.125)
 C4(0.125) H4A(0.125) H4B(0.125) H4C(0.125)
6.a Riding coordinates:
 N1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Pb1 Pb 0.500000 0.500000 0.42533(2) 0.0683(3) Uani 1 8 d S T P . .
Cs1 Cs 0.000000 0.000000 0.500000 0.1420(12) Uani 1 16 d S T P . .
Br1 Br 0.500000 0.500000 0.500000 0.185(4) Uani 1 16 d S T P . .
Br2 Br 0.000000 0.500000 0.42779(7) 0.1877(18) Uani 1 4 d S T P . .
Br3 Br 0.500000 0.500000 0.35309(10) 0.231(3) Uani 1 8 d S T P . .
N1 N -0.06(2) 0.02(3) 0.3686(10) 0.24(2) Uani 0.125 1 d D U P A -1
H1A H -0.180449 0.108475 0.363309 0.285 Uiso 0.125 1 d R U P A -1
H1B H 0.040831 0.102215 0.379279 0.285 Uiso 0.125 1 d R U P A -1
H1C H -0.109249 -0.091715 0.381789 0.285 Uiso 0.125 1 d R U P A -1
C1 C 0.02(2) -0.085(15) 0.3379(12) 0.24(2) Uani 0.125 1 d D U P A -1
H1D H -0.081985 -0.203857 0.330748 0.285 Uiso 0.125 1 calc R U P A -1
H1E H 0.169235 -0.150632 0.341565 0.285 Uiso 0.125 1 calc R U P A -1
C2 C 0.034(13) 0.103(13) 0.3111(14) 0.24(2) Uani 0.125 1 d D U P A -1
H2A H 0.062676 0.248033 0.321688 0.284 Uiso 0.125 1 calc R U P A -1
H2B H 0.158200 0.071153 0.295910 0.284 Uiso 0.125 1 calc R U P A -1
C3 C -0.191(14) 0.113(16) 0.2916(15) 0.24(2) Uani 0.125 1 d D U P A -1
H3A H -0.316662 0.079143 0.306403 0.285 Uiso 0.125 1 calc R U P A -1
H3B H -0.212982 0.263899 0.282569 0.285 Uiso 0.125 1 calc R U P A -1
C4 C -0.185(12) -0.061(18) 0.2629(13) 0.24(2) Uani 0.125 1 d D U P A -1
H4A H -0.030422 -0.110016 0.260053 0.363 Uiso 0.125 1 d R U P A -1
H4B H -0.237552 0.009554 0.242773 0.363 Uiso 0.125 1 d R U P A -1
H4C H -0.278041 -0.189836 0.267933 0.363 Uiso 0.125 1 d R U P A -1


_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
Pb1 Br1 2.9904(7) . ?
Pb1 Br2 2.9491(2) 1_655 ?
Pb1 Br2 2.9491(2) . ?
Pb1 Br2 2.94908(19) 3_665 ?
Pb1 Br2 2.94908(19) 3_655 ?
Pb1 Br3 2.893(4) . ?
Cs1 Br1 4.1683(2) . ?
Cs1 Br1 4.1683(2) 1_455 ?
Cs1 Br1 4.1683(2) 1_545 ?
Cs1 Br1 4.1683(2) 1_445 ?
Cs1 Br2 4.129(2) 3_655 ?
Cs1 Br2 4.129(2) 17_556 ?
Cs1 Br2 4.129(2) 17_566 ?
Cs1 Br2 4.129(2) 19_456 ?
Cs1 Br2 4.129(2) 19_556 ?
Cs1 Br2 4.129(2) . ?
Cs1 Br2 4.129(2) 1_545 ?
Cs1 Br2 4.129(2) 3 ?
N1 H1A 0.8923 . ?
N1 H1B 0.8876 . ?
N1 H1C 0.8888 . ?
N1 C1 1.46(2) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.54(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.542(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.54(2) . ?
C4 H4A 0.9620 . ?
C4 H4B 0.9602 . ?
C4 H4C 0.9574 . ?

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
Br2 Pb1 Br1 88.09(6) . . ?
Br2 Pb1 Br1 88.09(6) 3_655 . ?
Br2 Pb1 Br1 88.09(6) 1_655 . ?
Br2 Pb1 Br1 88.09(6) 3_665 . ?
Br2 Pb1 Br2 89.936(4) . 3_655 ?
Br2 Pb1 Br2 89.936(4) . 3_665 ?
Br2 Pb1 Br2 89.936(4) 1_655 3_655 ?
Br2 Pb1 Br2 176.17(12) 1_655 . ?
Br2 Pb1 Br2 89.936(4) 1_655 3_665 ?
Br2 Pb1 Br2 176.18(12) 3_665 3_655 ?
Br3 Pb1 Br1 180.0 . . ?
Br3 Pb1 Br2 91.91(6) . 3_665 ?
Br3 Pb1 Br2 91.91(6) . 1_655 ?
Br3 Pb1 Br2 91.91(6) . 3_655 ?
Br3 Pb1 Br2 91.91(6) . . ?
Br1 Cs1 Br1 90.0 1_445 1_545 ?
Br1 Cs1 Br1 90.0 . 1_455 ?
Br1 Cs1 Br1 180.0 . 1_445 ?
Br1 Cs1 Br1 90.0 . 1_545 ?
Br1 Cs1 Br1 90.0 1_445 1_455 ?
Br1 Cs1 Br1 180.0 1_455 1_545 ?
Br2 Cs1 Br1 120.313(17) 19_456 1_545 ?
Br2 Cs1 Br1 120.313(17) 17_556 1_455 ?
Br2 Cs1 Br1 59.687(17) 1_545 1_545 ?
Br2 Cs1 Br1 120.313(17) 17_566 1_545 ?
Br2 Cs1 Br1 59.686(17) . 1_455 ?
Br2 Cs1 Br1 59.687(17) 17_556 1_545 ?
Br2 Cs1 Br1 59.687(17) 17_566 1_455 ?
Br2 Cs1 Br1 59.687(17) 17_566 . ?
Br2 Cs1 Br1 59.687(17) 19_556 . ?
Br2 Cs1 Br1 59.687(17) 19_456 1_445 ?
Br2 Cs1 Br1 120.313(17) 3_655 1_445 ?
Br2 Cs1 Br1 120.313(17) 19_556 1_445 ?
Br2 Cs1 Br1 120.313(17) 17_566 1_445 ?
Br2 Cs1 Br1 59.687(17) 3_655 . ?
Br2 Cs1 Br1 59.687(17) 1_545 1_445 ?
Br2 Cs1 Br1 59.687(17) 3 1_445 ?
Br2 Cs1 Br1 59.687(17) 17_556 1_445 ?
Br2 Cs1 Br1 120.313(17) 3 . ?
Br2 Cs1 Br1 59.687(17) 19_556 1_545 ?
Br2 Cs1 Br1 59.686(17) . . ?
Br2 Cs1 Br1 120.313(17) 3 1_545 ?
Br2 Cs1 Br1 120.313(17) 19_556 1_455 ?
Br2 Cs1 Br1 120.313(17) 17_556 . ?
Br2 Cs1 Br1 59.687(17) 3 1_455 ?
Br2 Cs1 Br1 120.313(17) 1_545 1_455 ?
Br2 Cs1 Br1 59.687(17) 19_456 1_455 ?
Br2 Cs1 Br1 59.687(17) 3_655 1_545 ?
Br2 Cs1 Br1 120.313(17) 3_655 1_455 ?
Br2 Cs1 Br1 120.314(17) . 1_445 ?
Br2 Cs1 Br1 120.313(17) 1_545 . ?
Br2 Cs1 Br1 120.314(17) . 1_545 ?
Br2 Cs1 Br1 120.313(17) 19_456 . ?
Br2 Cs1 Br2 180.0 19_456 3_655 ?
Br2 Cs1 Br2 60.63(3) 3 1_545 ?
Br2 Cs1 Br2 180.0 . 17_556 ?
Br2 Cs1 Br2 119.37(3) 3_655 17_556 ?
Br2 Cs1 Br2 60.63(3) 3_655 1_545 ?
Br2 Cs1 Br2 88.91(6) 3 19_456 ?
Br2 Cs1 Br2 119.37(3) 19_556 1_545 ?
Br2 Cs1 Br2 88.91(6) . 17_566 ?
Br2 Cs1 Br2 119.37(3) 19_456 1_545 ?
Br2 Cs1 Br2 60.63(3) . 3 ?
Br2 Cs1 Br2 180.0 17_566 1_545 ?
Br2 Cs1 Br2 60.63(3) 19_556 17_566 ?
Br2 Cs1 Br2 91.09(6) 19_556 19_456 ?
Br2 Cs1 Br2 119.37(3) 3 17_556 ?
Br2 Cs1 Br2 91.09(6) 17_566 17_556 ?
Br2 Cs1 Br2 119.37(3) 3 17_566 ?
Br2 Cs1 Br2 119.37(3) . 19_556 ?
Br2 Cs1 Br2 88.91(6) 1_545 17_556 ?
Br2 Cs1 Br2 180.0 19_556 3 ?
Br2 Cs1 Br2 60.63(3) 19_456 17_566 ?
Br2 Cs1 Br2 91.09(6) 3 3_655 ?
Br2 Cs1 Br2 119.37(3) . 19_456 ?
Br2 Cs1 Br2 60.63(3) . 3_655 ?
Br2 Cs1 Br2 119.37(3) 3_655 17_566 ?
Br2 Cs1 Br2 60.63(3) 19_556 17_556 ?
Br2 Cs1 Br2 91.09(6) . 1_545 ?
Br2 Cs1 Br2 60.63(3) 19_456 17_556 ?
Br2 Cs1 Br2 88.91(6) 19_556 3_655 ?
Pb1 Br1 Pb1 180.0 17_666 . ?
Pb1 Br1 Cs1 90.0 . 1_655 ?
Pb1 Br1 Cs1 90.0 17_666 . ?
Pb1 Br1 Cs1 90.0 . . ?
Pb1 Br1 Cs1 90.0 . 1_665 ?
Pb1 Br1 Cs1 90.0 17_666 1_565 ?
Pb1 Br1 Cs1 90.0 17_666 1_655 ?
Pb1 Br1 Cs1 90.0 17_666 1_665 ?
Pb1 Br1 Cs1 90.0 . 1_565 ?
Cs1 Br1 Cs1 180.0 1_655 1_565 ?
Cs1 Br1 Cs1 90.0 . 1_655 ?
Cs1 Br1 Cs1 90.0 1_665 1_565 ?
Cs1 Br1 Cs1 90.0 1_665 1_655 ?
Cs1 Br1 Cs1 90.0 . 1_565 ?
Cs1 Br1 Cs1 180.0 1_665 . ?
Pb1 Br2 Pb1 176.17(12) 1_455 . ?
Pb1 Br2 Cs1 91.34(4) . . ?
Pb1 Br2 Cs1 91.34(4) . 1_565 ?
Pb1 Br2 Cs1 91.34(4) 1_455 . ?
Pb1 Br2 Cs1 91.34(4) 1_455 1_565 ?
Cs1 Br2 Cs1 91.09(6) 1_565 . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.3 . . ?
C1 N1 H1A 107.9 . . ?
C1 N1 H1B 113.8 . . ?
C1 N1 H1C 106.7 . . ?
N1 C1 H1D 110.2 . . ?
N1 C1 H1E 110.2 . . ?
N1 C1 C2 107(3) . . ?
H1D C1 H1E 108.5 . . ?
C2 C1 H1D 110.2 . . ?
C2 C1 H1E 110.2 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 110(3) . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 109(3) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C3 C4 H4A 108.1 . . ?
C3 C4 H4B 109.3 . . ?
C3 C4 H4C 111.0 . . ?
H4A C4 H4B 109.6 . . ?
H4A C4 H4C 109.3 . . ?
H4B C4 H4C 109.5 . . ?

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
N1 C1 C2 C3 -91(7) . . . . ?
C1 C2 C3 C4 -85(6) . . . . ?

_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 2.452
_oxdiff_exptl_absorpt_empirical_full_min 0.567
