# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2093294'
loop_
_audit_author_name
_audit_author_address
'Jinhui Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2020-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, 0.25(C12 H12 N12 O12 Rb4)'
_chemical_formula_sum            'C3 H3 Br N3 O3 Rb'
_chemical_formula_weight         294.46
_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'
Rb Rb -0.9393 2.9676 '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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   6.7921(7)
_cell_length_b                   8.5866(8)
_cell_length_c                   12.8580(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     749.89(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    935
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      3.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.891
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1082 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.8071.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.608
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_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  0.0550
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3586
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         2.999
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                510
_reflns_number_total             694
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.108
_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)+(0.0152P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0590
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1)
;
_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
Br1 Br 1.37811(11) 0.43655(7) 0.250000 0.0293(2) Uani 1 2 d S T P . .
Rb1 Rb 0.86527(10) 0.28746(7) 0.250000 0.0312(2) Uani 1 2 d S T P . .
O1 O 0.8871(5) 0.5596(4) 0.3789(3) 0.0351(10) Uani 1 1 d . . . . .
O2 O 0.3075(7) 0.750000 0.500000 0.0412(16) Uani 1 2 d S T P . .
N1 N 0.8882(8) 0.750000 0.500000 0.0229(14) Uani 1 2 d S T P . .
H1 H 1.014854 0.750001 0.500000 0.027 Uiso 1 2 calc RS T P . .
N2 N 0.5955(6) 0.6482(5) 0.4424(4) 0.0265(12) Uani 1 1 d . . . . .
C1 C 0.7961(7) 0.6460(6) 0.4360(4) 0.0234(13) Uani 1 1 d . . . . .
C2 C 0.4893(10) 0.750000 0.500000 0.0248(18) Uani 1 2 d S T P . .
H2 H 0.544(7) 0.602(5) 0.407(4) 0.010(16) Uiso 1 1 d . . . . .


_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
Br1 Rb1 3.4368(10) 3_755 ?
Br1 Rb1 3.7110(10) . ?
Br1 Rb1 3.5479(10) 1_655 ?
Rb1 Br1 3.4368(10) 3_745 ?
Rb1 Br1 3.5479(10) 1_455 ?
Rb1 O1 3.066(4) 8_755 ?
Rb1 O1 2.869(3) . ?
Rb1 O1 2.869(3) 6_556 ?
Rb1 O1 3.066(4) 3_745 ?
Rb1 O2 3.4371(16) 5_666 ?
Rb1 O2 3.4371(16) 2_664 ?
Rb1 N1 3.639(2) 2_764 ?
Rb1 N1 3.639(2) 5_766 ?
Rb1 C1 3.533(5) 3_745 ?
Rb1 C1 3.533(5) 8_755 ?
O1 Rb1 3.066(4) 3_755 ?
O1 C1 1.213(6) . ?
O2 Rb1 3.4371(16) 5_666 ?
O2 Rb1 3.4371(16) 3_655 ?
O2 C2 1.235(8) . ?
N1 Rb1 3.639(2) 5_766 ?
N1 Rb1 3.639(2) 3_755 ?
N1 C1 1.366(5) . ?
N1 C1 1.366(5) 4_566 ?
N2 C1 1.365(6) . ?
N2 C2 1.354(5) . ?
C1 Rb1 3.533(5) 3_755 ?
C2 N2 1.354(5) 4_566 ?

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
Rb1 Br1 Rb1 139.90(3) 3_755 1_655 ?
Rb1 Br1 Rb1 81.429(18) 3_755 . ?
Rb1 Br1 Rb1 138.67(3) 1_655 . ?
Br1 Rb1 Br1 82.400(19) 3_745 1_455 ?
Br1 Rb1 O2 75.74(3) 3_745 2_664 ?
Br1 Rb1 O2 75.74(3) 3_745 5_666 ?
Br1 Rb1 N1 98.27(4) 3_745 2_764 ?
Br1 Rb1 N1 117.45(7) 1_455 5_766 ?
Br1 Rb1 N1 98.27(4) 3_745 5_766 ?
Br1 Rb1 N1 117.45(7) 1_455 2_764 ?
Br1 Rb1 C1 90.67(8) 3_745 8_755 ?
Br1 Rb1 C1 90.67(8) 3_745 3_745 ?
O1 Rb1 Br1 72.81(6) 3_745 3_745 ?
O1 Rb1 Br1 137.65(7) 6_556 3_745 ?
O1 Rb1 Br1 72.81(6) 8_755 3_745 ?
O1 Rb1 Br1 75.77(7) 6_556 1_455 ?
O1 Rb1 Br1 137.65(7) . 3_745 ?
O1 Rb1 Br1 75.77(7) . 1_455 ?
O1 Rb1 Br1 137.88(7) 3_745 1_455 ?
O1 Rb1 Br1 137.88(7) 8_755 1_455 ?
O1 Rb1 O1 65.43(13) 3_745 8_755 ?
O1 Rb1 O1 100.33(10) . 8_755 ?
O1 Rb1 O1 143.48(5) . 3_745 ?
O1 Rb1 O1 70.57(14) 6_556 . ?
O1 Rb1 O1 100.32(10) 6_556 3_745 ?
O1 Rb1 O1 143.48(5) 6_556 8_755 ?
O1 Rb1 O2 129.36(7) 6_556 5_666 ?
O1 Rb1 O2 129.27(7) 8_755 2_664 ?
O1 Rb1 O2 67.80(9) 8_755 5_666 ?
O1 Rb1 O2 63.49(7) . 5_666 ?
O1 Rb1 O2 129.27(7) 3_745 5_666 ?
O1 Rb1 O2 129.35(7) . 2_664 ?
O1 Rb1 O2 67.80(9) 3_745 2_664 ?
O1 Rb1 O2 63.49(7) 6_556 2_664 ?
O1 Rb1 N1 123.96(8) 6_556 5_766 ?
O1 Rb1 N1 123.96(8) . 2_764 ?
O1 Rb1 N1 99.71(9) 8_755 2_764 ?
O1 Rb1 N1 62.48(7) . 5_766 ?
O1 Rb1 N1 38.17(7) 3_745 2_764 ?
O1 Rb1 N1 99.71(9) 3_745 5_766 ?
O1 Rb1 N1 62.48(7) 6_556 2_764 ?
O1 Rb1 N1 38.17(7) 8_755 5_766 ?
O1 Rb1 C1 77.84(11) 8_755 3_745 ?
O1 Rb1 C1 81.69(11) 6_556 3_745 ?
O1 Rb1 C1 19.58(9) 8_755 8_755 ?
O1 Rb1 C1 129.61(10) 6_556 8_755 ?
O1 Rb1 C1 129.60(10) . 3_745 ?
O1 Rb1 C1 19.58(9) 3_745 3_745 ?
O1 Rb1 C1 81.69(11) . 8_755 ?
O1 Rb1 C1 77.84(11) 3_745 8_755 ?
O2 Rb1 Br1 73.46(7) 2_664 1_455 ?
O2 Rb1 Br1 73.46(7) 5_666 1_455 ?
O2 Rb1 O2 138.54(14) 2_664 5_666 ?
O2 Rb1 N1 167.17(6) 2_664 5_766 ?
O2 Rb1 N1 47.36(11) 2_664 2_764 ?
O2 Rb1 N1 47.36(11) 5_666 5_766 ?
O2 Rb1 N1 167.17(6) 5_666 2_764 ?
O2 Rb1 C1 145.39(10) 2_664 8_755 ?
O2 Rb1 C1 145.39(10) 5_666 3_745 ?
O2 Rb1 C1 63.71(10) 2_664 3_745 ?
O2 Rb1 C1 63.71(10) 5_666 8_755 ?
N1 Rb1 N1 124.12(15) 5_766 2_764 ?
C1 Rb1 Br1 136.98(8) 3_745 1_455 ?
C1 Rb1 Br1 136.98(8) 8_755 1_455 ?
C1 Rb1 N1 105.55(11) 3_745 5_766 ?
C1 Rb1 N1 21.90(9) 3_745 2_764 ?
C1 Rb1 N1 21.90(9) 8_755 5_766 ?
C1 Rb1 N1 105.55(11) 8_755 2_764 ?
C1 Rb1 C1 85.19(17) 8_755 3_745 ?
Rb1 O1 Rb1 103.64(11) . 3_755 ?
C1 O1 Rb1 102.5(3) . 3_755 ?
C1 O1 Rb1 145.2(3) . . ?
Rb1 O2 Rb1 140.07(14) 3_655 5_666 ?
C2 O2 Rb1 109.96(7) . 3_655 ?
C2 O2 Rb1 109.96(7) . 5_666 ?
Rb1 N1 Rb1 125.21(15) 5_766 3_755 ?
C1 N1 Rb1 74.7(2) 4_566 5_766 ?
C1 N1 Rb1 133.2(2) 4_566 3_755 ?
C1 N1 Rb1 133.2(2) . 5_766 ?
C1 N1 Rb1 74.7(2) . 3_755 ?
C1 N1 C1 125.5(6) 4_566 . ?
C2 N2 C1 125.0(5) . . ?
O1 C1 Rb1 57.9(3) . 3_755 ?
O1 C1 N1 122.1(4) . . ?
O1 C1 N2 123.6(5) . . ?
N1 C1 Rb1 83.4(2) . 3_755 ?
N2 C1 Rb1 133.3(4) . 3_755 ?
N2 C1 N1 114.3(5) . . ?
O2 C2 N2 122.2(3) . 4_566 ?
O2 C2 N2 122.2(3) . . ?
N2 C2 N2 115.7(6) . 4_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2093295'
loop_
_audit_author_name
_audit_author_address
'Jinhui Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C12 H12 I4 N12 O12 Rb4)'
_chemical_formula_sum            'C3 H3 I N3 O3 Rb'
_chemical_formula_weight         341.45
_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'
I I -0.4742 1.8119 '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'
Rb Rb -0.9393 2.9676 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   7.4445(3)
_cell_length_b                   8.2726(5)
_cell_length_c                   13.7915(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     849.35(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2193
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.430
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0958 before and 0.0797 after correction.
The Ratio of minimum to maximum transmission is 0.7973.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.670
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       strip
_exptl_crystal_F_000             624
_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  0.0744
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.246
_diffrn_reflns_theta_min         2.871
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1067
_reflns_number_total             1413
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.047
_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/[σ²(Fo²)+(0.0178P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0713
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
I1 I 0.34994(5) 0.250000 1.06639(2) 0.01456(12) Uani 1 2 d S T P . .
Rb1 Rb 0.45265(7) 0.250000 0.79675(4) 0.01488(15) Uani 1 2 d S T P . .
O2 O 0.3438(4) 0.5255(4) 0.3225(2) 0.0180(7) Uani 1 1 d . . . . .
O1 O 0.2901(5) 0.250000 0.6067(3) 0.0169(10) Uani 1 2 d S T P . .
N1 N 0.3310(5) 0.3893(5) 0.4657(3) 0.0129(7) Uani 1 1 d . . . . .
N2 N 0.3535(7) 0.250000 0.3219(3) 0.0153(11) Uani 1 2 d S T P . .
C1 C 0.3160(7) 0.250000 0.5189(4) 0.0144(13) Uani 1 2 d S T P . .
C2 C 0.3422(5) 0.3980(6) 0.3659(3) 0.0137(9) Uani 1 1 d . . . . .
H2 H 0.368(9) 0.250000 0.266(5) 0.03(2) Uiso 1 2 d S T P . .
H1 H 0.300(5) 0.470(5) 0.489(3) 0.003(11) Uiso 1 1 d . . . . .


_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
I1 Rb1 3.7966(6) . ?
Rb1 Rb1 3.9393(4) 6_657 ?
Rb1 Rb1 3.9392(4) 6_557 ?
Rb1 O2 2.907(3) 5_666 ?
Rb1 O2 2.906(3) 8_656 ?
Rb1 O2 2.906(3) 2_565 ?
Rb1 O2 2.907(3) 3_646 ?
Rb1 O1 2.844(4) 6_657 ?
Rb1 O1 2.887(4) . ?
Rb1 C1 3.713(6) 6_657 ?
O2 Rb1 2.906(3) 2_564 ?
O2 Rb1 2.907(3) 5_666 ?
O2 C2 1.213(5) . ?
O1 Rb1 2.843(4) 6_557 ?
O1 C1 1.227(7) . ?
N1 C1 1.370(5) . ?
N1 C2 1.381(5) . ?
N2 C2 1.369(5) . ?
N2 C2 1.369(5) 7_565 ?
C1 Rb1 3.713(6) 6_557 ?
C1 N1 1.370(5) 7_565 ?

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
I1 Rb1 Rb1 120.726(18) . 6_657 ?
I1 Rb1 Rb1 97.487(16) . 6_557 ?
Rb1 Rb1 Rb1 141.79(3) 6_557 6_657 ?
O2 Rb1 I1 131.24(6) 5_666 . ?
O2 Rb1 I1 131.24(6) 3_646 . ?
O2 Rb1 I1 74.17(6) 2_565 . ?
O2 Rb1 I1 74.17(6) 8_656 . ?
O2 Rb1 Rb1 47.34(6) 2_565 6_557 ?
O2 Rb1 Rb1 139.26(6) 2_565 6_657 ?
O2 Rb1 Rb1 47.33(6) 5_666 6_657 ?
O2 Rb1 Rb1 107.90(6) 3_646 6_557 ?
O2 Rb1 Rb1 47.33(6) 3_646 6_657 ?
O2 Rb1 Rb1 107.90(6) 5_666 6_557 ?
O2 Rb1 Rb1 139.26(6) 8_656 6_657 ?
O2 Rb1 Rb1 47.34(6) 8_656 6_557 ?
O2 Rb1 O2 93.26(9) 2_565 5_666 ?
O2 Rb1 O2 150.84(6) 2_565 3_646 ?
O2 Rb1 O2 93.26(9) 8_656 3_646 ?
O2 Rb1 O2 150.84(6) 8_656 5_666 ?
O2 Rb1 O2 79.43(12) 8_656 2_565 ?
O2 Rb1 O2 79.42(12) 3_646 5_666 ?
O2 Rb1 C1 118.01(8) 2_565 6_657 ?
O2 Rb1 C1 90.45(9) 5_666 6_657 ?
O2 Rb1 C1 118.01(8) 8_656 6_657 ?
O2 Rb1 C1 90.45(9) 3_646 6_657 ?
O1 Rb1 I1 143.60(8) . . ?
O1 Rb1 I1 73.70(8) 6_657 . ?
O1 Rb1 Rb1 171.18(8) 6_657 6_557 ?
O1 Rb1 Rb1 95.67(8) . 6_657 ?
O1 Rb1 Rb1 46.12(8) . 6_557 ?
O1 Rb1 Rb1 47.03(8) 6_657 6_657 ?
O1 Rb1 O2 78.72(8) 6_657 3_646 ?
O1 Rb1 O2 72.82(8) . 5_666 ?
O1 Rb1 O2 78.04(8) . 2_565 ?
O1 Rb1 O2 72.82(8) . 3_646 ?
O1 Rb1 O2 127.86(7) 6_657 2_565 ?
O1 Rb1 O2 127.86(7) 6_657 8_656 ?
O1 Rb1 O2 78.04(8) . 8_656 ?
O1 Rb1 O2 78.72(8) 6_657 5_666 ?
O1 Rb1 O1 142.70(12) 6_657 . ?
O1 Rb1 C1 15.31(12) 6_657 6_657 ?
O1 Rb1 C1 158.01(11) . 6_657 ?
C1 Rb1 I1 58.39(9) 6_657 . ?
C1 Rb1 Rb1 62.34(9) 6_657 6_657 ?
C1 Rb1 Rb1 155.87(9) 6_657 6_557 ?
Rb1 O2 Rb1 85.32(8) 2_564 5_666 ?
C2 O2 Rb1 147.2(3) . 5_666 ?
C2 O2 Rb1 127.5(3) . 2_564 ?
Rb1 O1 Rb1 86.85(11) 6_557 . ?
C1 O1 Rb1 127.0(4) . 6_557 ?
C1 O1 Rb1 146.2(4) . . ?
C1 N1 C2 125.6(4) . . ?
C2 N2 C2 126.9(5) . 7_565 ?
O1 C1 Rb1 37.7(3) . 6_557 ?
O1 C1 N1 122.7(3) . . ?
O1 C1 N1 122.7(3) . 7_565 ?
N1 C1 Rb1 115.2(3) . 6_557 ?
N1 C1 Rb1 115.2(3) 7_565 6_557 ?
N1 C1 N1 114.5(5) . 7_565 ?
O2 C2 N1 122.5(4) . . ?
O2 C2 N2 124.0(4) . . ?
N2 C2 N1 113.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2093296'
loop_
_audit_author_name
_audit_author_address
'Jinhui Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C12 H12 Br4 Cs4 N12 O12)'
_chemical_formula_sum            'C3 H3 Br Cs N3 O3'
_chemical_formula_weight         341.90
_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'
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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   6.8630(7)
_cell_length_b                   9.0765(8)
_cell_length_c                   12.8352(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     799.53(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1436
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.592
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5755
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1529 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.7712.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.840
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_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  0.0572
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5852
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.219
_diffrn_reflns_theta_min         2.968
_diffrn_ambient_temperature      297.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                837
_reflns_number_total             1258
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.294
_refine_ls_extinction_coef       0.0078(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1258
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.123
_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)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1-H1
 1.01 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_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
Cs1 Cs 1.13192(8) 0.21064(6) 0.750000 0.0307(2) Uani 1 2 d S T P . .
Br1 Br 0.62408(13) 0.06114(10) 0.750000 0.0326(3) Uani 1 2 d S T P . .
O1 O 0.8703(6) 0.4378(6) 0.6152(4) 0.0424(12) Uani 1 1 d . . . . .
O2 O 0.2939(10) 0.250000 0.500000 0.0448(18) Uani 1 2 d S T P . .
N1 N 0.8730(11) 0.250000 0.500000 0.0286(16) Uani 1 2 d DS T P . .
N2 N 0.5818(8) 0.3490(6) 0.5563(4) 0.0294(12) Uani 1 1 d . . . . .
C1 C 0.7794(10) 0.3525(8) 0.5622(5) 0.0295(14) Uani 1 1 d . . . . .
C2 C 0.4735(14) 0.250000 0.500000 0.0286(19) Uani 1 2 d S T P . .
H2 H 0.520(9) 0.404(6) 0.597(4) 0.017(15) Uiso 1 1 d . . . . .
H1 H 1.019(3) 0.250000 0.500000 0.14(6) Uiso 1 2 d DS T 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
Cs1 Br1 3.6400(10) 1_655 ?
Cs1 Br1 3.5952(11) 3_756 ?
Cs1 O1 3.236(5) 6_557 ?
Cs1 O1 3.021(5) 3_746 ?
Cs1 O1 3.236(5) . ?
Cs1 O1 3.021(5) 8_755 ?
Cs1 O2 3.415(2) 6_657 ?
Cs1 O2 3.415(2) 1_655 ?
Cs1 N1 3.686(4) 6_557 ?
Cs1 N1 3.685(4) . ?
Cs1 C1 3.650(6) . ?
Cs1 C1 3.650(6) 6_557 ?
Cs1 H1 3.320(5) . ?
Br1 Cs1 3.6400(11) 1_455 ?
Br1 Cs1 3.5952(11) 3_746 ?
O1 Cs1 3.021(5) 3_756 ?
O1 C1 1.205(7) . ?
O2 Cs1 3.415(2) 1_455 ?
O2 Cs1 3.415(2) 7_465 ?
O2 C2 1.232(11) . ?
N1 Cs1 3.685(4) 7_565 ?
N1 C1 1.384(8) 4_556 ?
N1 C1 1.384(8) . ?
N1 H1 1.01(2) . ?
N2 C1 1.359(8) . ?
N2 C2 1.372(7) . ?
N2 H2 0.84(6) . ?
C2 N2 1.372(7) 4_556 ?

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 Cs1 Br1 84.125(17) 3_756 1_655 ?
Br1 Cs1 N1 97.98(5) 3_756 . ?
Br1 Cs1 N1 118.92(9) 1_655 . ?
Br1 Cs1 N1 97.98(5) 3_756 6_557 ?
Br1 Cs1 N1 118.92(9) 1_655 6_557 ?
Br1 Cs1 C1 138.29(11) 1_655 . ?
Br1 Cs1 C1 89.80(10) 3_756 6_557 ?
Br1 Cs1 C1 138.29(11) 1_655 6_557 ?
Br1 Cs1 C1 89.80(10) 3_756 . ?
Br1 Cs1 H1 104.8(3) 1_655 . ?
Br1 Cs1 H1 90.75(18) 3_756 . ?
O1 Cs1 Br1 72.49(8) 8_755 1_655 ?
O1 Cs1 Br1 72.22(8) 6_557 3_756 ?
O1 Cs1 Br1 138.81(8) . 1_655 ?
O1 Cs1 Br1 136.69(9) 8_755 3_756 ?
O1 Cs1 Br1 136.69(9) 3_746 3_756 ?
O1 Cs1 Br1 72.49(8) 3_746 1_655 ?
O1 Cs1 Br1 138.81(8) 6_557 1_655 ?
O1 Cs1 Br1 72.22(8) . 3_756 ?
O1 Cs1 O1 102.31(13) 8_755 . ?
O1 Cs1 O1 145.68(7) 8_755 6_557 ?
O1 Cs1 O1 69.9(2) 8_755 3_746 ?
O1 Cs1 O1 145.68(7) 3_746 . ?
O1 Cs1 O1 64.66(17) 6_557 . ?
O1 Cs1 O1 102.31(13) 3_746 6_557 ?
O1 Cs1 O2 128.73(10) 8_755 6_657 ?
O1 Cs1 O2 63.20(10) 8_755 1_655 ?
O1 Cs1 O2 67.14(12) . 1_655 ?
O1 Cs1 O2 67.14(12) 6_557 6_657 ?
O1 Cs1 O2 128.07(10) 6_557 1_655 ?
O1 Cs1 O2 128.07(10) . 6_657 ?
O1 Cs1 O2 63.20(10) 3_746 6_657 ?
O1 Cs1 O2 128.73(10) 3_746 1_655 ?
O1 Cs1 N1 65.06(10) 8_755 . ?
O1 Cs1 N1 65.06(10) 3_746 6_557 ?
O1 Cs1 N1 97.83(11) . 6_557 ?
O1 Cs1 N1 125.15(11) 3_746 . ?
O1 Cs1 N1 37.34(9) 6_557 6_557 ?
O1 Cs1 N1 97.83(11) 6_557 . ?
O1 Cs1 N1 125.15(11) 8_755 6_557 ?
O1 Cs1 N1 37.34(9) . . ?
O1 Cs1 C1 84.70(14) 3_746 6_557 ?
O1 Cs1 C1 18.94(13) 6_557 6_557 ?
O1 Cs1 C1 84.70(14) 8_755 . ?
O1 Cs1 C1 131.62(13) 3_746 . ?
O1 Cs1 C1 131.62(13) 8_755 6_557 ?
O1 Cs1 C1 18.94(13) . . ?
O1 Cs1 C1 76.15(13) . 6_557 ?
O1 Cs1 C1 76.15(13) 6_557 . ?
O1 Cs1 H1 44.4(2) . . ?
O1 Cs1 H1 108.6(3) 6_557 . ?
O1 Cs1 H1 129.85(13) 3_746 . ?
O1 Cs1 H1 62.19(11) 8_755 . ?
O2 Cs1 Br1 75.86(5) 1_655 3_756 ?
O2 Cs1 Br1 75.86(5) 6_657 3_756 ?
O2 Cs1 Br1 74.74(10) 1_655 1_655 ?
O2 Cs1 Br1 74.74(10) 6_657 1_655 ?
O2 Cs1 O2 140.0(2) 6_657 1_655 ?
O2 Cs1 N1 47.84(14) 6_657 6_557 ?
O2 Cs1 N1 164.80(10) 6_657 . ?
O2 Cs1 N1 47.84(14) 1_655 . ?
O2 Cs1 N1 164.80(10) 1_655 6_557 ?
O2 Cs1 C1 143.09(14) 1_655 6_557 ?
O2 Cs1 C1 63.79(14) 6_657 6_557 ?
O2 Cs1 C1 143.09(14) 6_657 . ?
O2 Cs1 C1 63.79(14) 1_655 . ?
O2 Cs1 H1 166.60(17) 6_657 . ?
O2 Cs1 H1 32.4(4) 1_655 . ?
N1 Cs1 N1 121.1(2) . 6_557 ?
N1 Cs1 H1 15.4(3) . . ?
N1 Cs1 H1 136.0(4) 6_557 . ?
C1 Cs1 N1 102.78(14) . 6_557 ?
C1 Cs1 N1 21.74(13) 6_557 6_557 ?
C1 Cs1 N1 21.74(13) . . ?
C1 Cs1 N1 102.78(14) 6_557 . ?
C1 Cs1 C1 82.7(2) . 6_557 ?
C1 Cs1 H1 116.5(3) 6_557 . ?
C1 Cs1 H1 33.9(3) . . ?
Cs1 Br1 Cs1 136.84(3) 1_455 . ?
Cs1 Br1 Cs1 139.65(3) 3_746 1_455 ?
Cs1 Br1 Cs1 83.51(2) 3_746 . ?
Cs1 O1 Cs1 102.64(13) 3_756 . ?
C1 O1 Cs1 100.4(4) . . ?
C1 O1 Cs1 148.0(5) . 3_756 ?
Cs1 O2 Cs1 142.0(2) 7_465 1_455 ?
C2 O2 Cs1 109.00(11) . 1_455 ?
C2 O2 Cs1 109.00(11) . 7_465 ?
Cs1 N1 Cs1 122.3(2) . 7_565 ?
Cs1 N1 H1 61.17(10) . . ?
Cs1 N1 H1 61.17(10) 7_565 . ?
C1 N1 Cs1 77.7(3) . . ?
C1 N1 Cs1 131.4(3) 4_556 . ?
C1 N1 Cs1 77.7(3) 4_556 7_565 ?
C1 N1 Cs1 131.4(3) . 7_565 ?
C1 N1 C1 124.7(8) 4_556 . ?
C1 N1 H1 117.6(4) 4_556 . ?
C1 N1 H1 117.6(4) . . ?
C1 N2 C2 125.8(6) . . ?
C1 N2 H2 117(4) . . ?
C2 N2 H2 116(4) . . ?
O1 C1 Cs1 60.7(4) . . ?
O1 C1 N1 121.2(6) . . ?
O1 C1 N2 124.3(7) . . ?
N1 C1 Cs1 80.6(3) . . ?
N2 C1 Cs1 133.6(4) . . ?
N2 C1 N1 114.6(6) . . ?
O2 C2 N2 122.8(4) . . ?
O2 C2 N2 122.8(4) . 4_556 ?
N2 C2 N2 114.4(8) 4_556 . ?

_olex2_submission_special_instructions 'No special instructions were received'
