# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2171392'
loop_
_audit_author_name
_audit_author_address
hankeke
;nanchang University
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Br15 Rb5, 5(C7 H16 N2)'
_chemical_formula_sum            'C35 H80 Br15 N10 Rb5'
_chemical_formula_weight         2266.94
_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 0.0181 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'
N N 0.0311 0.0180 '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'
Rb Rb -0.4688 1.6079 '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           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, z'

_cell_length_a                   48.9591(6)
_cell_length_b                   6.84360(10)
_cell_length_c                   9.86670(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3305.90(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.4110
_cell_measurement_theta_min      4.5870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.483
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12219
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.631
_diffrn_reflns_theta_min         3.611
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.581
_reflns_Friedel_fraction_full    0.687
_reflns_Friedel_fraction_max     0.619
_reflns_number_gt                5232
_reflns_number_total             7057
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.284
_refine_ls_abs_structure_details 
;
 Flack x determined using 1767 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_coef       0.00197(12)
_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   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5587
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.024
_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)+(0.1194P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2 \\sim C2-C3 \\sim C4-C5 \\sim C6-C7
 with sigma of 0.0001
 C8-C9 \\sim C9-C10 \\sim C11-C12 \\sim C13-C14 \\sim C15-C16
 with sigma of 0.0001
2. Rigid bond restraints
 C11, C12, N3, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C11 \\sim C12 \\sim N3 \\sim N4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Rb1 Rb 0.20017(3) -0.00205(12) 0.5359(5) 0.0324(3) Uani 1 1 d . . . . .
Rb2 Rb 0.09871(3) 0.00512(14) 1.0449(5) 0.0317(3) Uani 1 1 d . . . . .
Rb3 Rb 0.000000 0.0223(2) 1.5419(5) 0.0323(4) Uani 1 2 d S T P . .
Br1 Br 0.20135(3) -0.49889(15) 0.5060(5) 0.0307(4) Uani 1 1 d . . . . .
Br2 Br 0.24775(2) -0.05472(15) 0.2742(5) 0.0298(3) Uani 1 1 d . . . . .
Br3 Br 0.14778(2) 0.05746(15) 0.2991(5) 0.0283(3) Uani 1 1 d . . . . .
Br4 Br 0.15659(3) -0.03014(16) 0.8313(5) 0.0321(3) Uani 1 1 d . . . . .
Br5 Br 0.09266(2) -0.48996(15) 1.0826(5) 0.0276(3) Uani 1 1 d . . . . .
Br6 Br 0.04748(3) -0.01375(15) 1.2820(5) 0.0338(3) Uani 1 1 d . . . . .
Br7 Br 0.000000 0.5259(3) 1.6052(5) 0.0458(6) Uani 1 2 d S T P . .
Br8 Br 0.05938(3) 0.01756(15) 1.7462(5) 0.0329(4) Uani 1 1 d . . . . .
N1 N 0.0825(2) -0.3550(13) 0.5798(12) 0.040(2) Uani 1 1 d . . . . .
H1 H 0.069085 -0.252950 0.600093 0.048 Uiso 1 1 calc R . . . .
N2 N 0.11778(18) -0.6059(12) 0.4707(10) 0.026(2) Uani 1 1 d . . . . .
H2 H 0.128596 -0.684461 0.407329 0.032 Uiso 1 1 calc R . . . .
N3 N 0.18574(18) 0.3419(13) -0.0229(12) 0.034(2) Uani 1 1 d . U . . .
H3 H 0.174849 0.231186 -0.055253 0.041 Uiso 1 1 calc R . . . .
N4 N 0.2130(2) 0.6097(14) 0.1165(13) 0.042(2) Uani 1 1 d . U . . .
H4 H 0.221417 0.692315 0.186030 0.051 Uiso 1 1 calc R . . . .
N5 N 0.0267(2) -0.4808(14) 1.0619(15) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.046125 -0.454487 1.076424 0.045 Uiso 1 1 calc R . . . .
C1 C 0.08787(7) -0.4599(12) 0.7086(15) 0.047(4) Uani 1 1 d D . . . .
H1A H 0.075707 -0.571336 0.715097 0.057 Uiso 1 1 calc R . . . .
H1B H 0.083999 -0.373561 0.784136 0.057 Uiso 1 1 calc R . . . .
C2 C 0.11700(6) -0.5292(6) 0.7180(4) 0.039(3) Uani 1 1 d D . . . .
H2A H 0.119314 -0.594642 0.804464 0.047 Uiso 1 1 calc R . . . .
H2B H 0.128791 -0.415307 0.718493 0.047 Uiso 1 1 calc R . . . .
C3 C 0.12680(16) -0.6651(8) 0.6082(4) 0.038(3) Uani 1 1 d D . . . .
H3A H 0.146597 -0.669772 0.610151 0.046 Uiso 1 1 calc R . . . .
H3B H 0.120081 -0.795711 0.626890 0.046 Uiso 1 1 calc R . . . .
C4 C 0.06999(11) -0.4844(6) 0.4725(13) 0.049(4) Uani 1 1 d D . . . .
H4A H 0.052527 -0.533434 0.504158 0.059 Uiso 1 1 calc R . . . .
H4B H 0.066823 -0.408984 0.390769 0.059 Uiso 1 1 calc R . . . .
C5 C 0.08864(10) -0.6535(6) 0.4411(10) 0.031(2) Uani 1 1 d D . . . .
H5A H 0.083188 -0.765771 0.494694 0.037 Uiso 1 1 calc R . . . .
H5B H 0.086818 -0.688018 0.346212 0.037 Uiso 1 1 calc R . . . .
C6 C 0.10670(12) -0.2546(7) 0.5162(6) 0.031(2) Uani 1 1 d D . . . .
H6A H 0.117772 -0.195244 0.586540 0.037 Uiso 1 1 calc R . . . .
H6B H 0.100334 -0.151515 0.456557 0.037 Uiso 1 1 calc R . . . .
C7 C 0.12389(11) -0.3964(7) 0.4364(6) 0.031(2) Uani 1 1 d D . . . .
H7A H 0.120714 -0.375753 0.340469 0.037 Uiso 1 1 calc R . . . .
H7B H 0.143029 -0.370413 0.454351 0.037 Uiso 1 1 calc R . . . .
C8 C 0.19655(8) 0.4361(8) -0.1446(13) 0.054(4) Uani 1 1 d D . . . .
H8A H 0.182380 0.517841 -0.183384 0.065 Uiso 1 1 calc R . . . .
H8B H 0.200961 0.335849 -0.210538 0.065 Uiso 1 1 calc R . . . .
C9 C 0.22118(9) 0.5575(5) -0.1212(3) 0.072(6) Uani 1 1 d D . . . .
H9A H 0.225193 0.629677 -0.203426 0.086 Uiso 1 1 calc R . . . .
H9B H 0.236545 0.471791 -0.103401 0.086 Uiso 1 1 calc R . . . .
C10 C 0.2187(3) 0.6981(7) -0.0075(4) 0.080(6) Uani 1 1 d D . . . .
H10A H 0.235610 0.770909 0.000405 0.096 Uiso 1 1 calc R . . . .
H10B H 0.204254 0.790495 -0.028197 0.096 Uiso 1 1 calc R . . . .
C11 C 0.16587(13) 0.4721(8) 0.0570(5) 0.048(3) Uani 1 1 d D U . . .
H11A H 0.154956 0.548319 -0.005717 0.058 Uiso 1 1 calc R . . . .
H11B H 0.153605 0.390573 0.109601 0.058 Uiso 1 1 calc R . . . .
C12 C 0.18086(13) 0.6055(8) 0.1492(5) 0.062(3) Uani 1 1 d D U . . .
H12A H 0.178135 0.563654 0.242114 0.075 Uiso 1 1 calc R . . . .
H12B H 0.173495 0.736509 0.140262 0.075 Uiso 1 1 calc R . . . .
C13 C 0.20694(11) 0.2561(6) 0.0687(6) 0.026(2) Uani 1 1 d D . . . .
H13A H 0.198056 0.171378 0.134005 0.031 Uiso 1 1 calc R . . . .
H13B H 0.219301 0.176482 0.015249 0.031 Uiso 1 1 calc R . . . .
C14 C 0.22297(11) 0.4061(7) 0.1424(6) 0.027(2) Uani 1 1 d D . . . .
H14A H 0.241965 0.396732 0.115167 0.033 Uiso 1 1 calc R . . . .
H14B H 0.222013 0.379533 0.238839 0.033 Uiso 1 1 calc R . . . .
C15 C 0.02587(8) -0.6503(9) 0.9713(18) 0.075(6) Uani 1 1 d D . . . .
H15A H 0.041185 -0.735586 0.991111 0.090 Uiso 1 1 calc R . . . .
H15B H 0.027585 -0.606753 0.878097 0.090 Uiso 1 1 calc R . . . .
C16 C 0.000000 -0.7605(9) 0.987(2) 0.067(7) Uani 1 2 d DS T P . .
H16A H 0.000000 -0.819111 1.076993 0.081 Uiso 1 2 calc RS T P . .
H16B H 0.000000 -0.866460 0.922151 0.081 Uiso 1 2 calc RS T P . .
C17 C 0.0155(3) -0.297(2) 0.9931(19) 0.073(6) Uani 1 1 d . . . . .
H17A H 0.022130 -0.182504 1.040537 0.087 Uiso 1 1 calc R . . . .
H17B H 0.022130 -0.291513 0.900532 0.087 Uiso 1 1 calc R . . . .
C18 C 0.0151(2) -0.5031(14) 1.1975(15) 0.028(3) Uani 1 1 d . . . . .
H18A H 0.021582 -0.397138 1.254438 0.034 Uiso 1 1 calc R . . . .
H18B H 0.021582 -0.624724 1.236477 0.034 Uiso 1 1 calc R . . . .


_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
Rb1 Br1 3.4134(13) . ?
Rb1 Br1 3.4565(13) 1_565 ?
Rb1 Br2 3.496(2) . ?
Rb1 Br2 3.490(2) 2 ?
Rb1 Br3 3.4934(19) . ?
Rb1 Br4 3.617(2) . ?
Rb2 Br3 3.4917(19) 1_556 ?
Rb2 Br4 3.540(2) . ?
Rb2 Br5 3.4214(14) . ?
Rb2 Br5 3.4881(14) 1_565 ?
Rb2 Br6 3.432(2) . ?
Rb2 Br8 3.522(2) 1_554 ?
Rb3 Br6 3.470(2) 4 ?
Rb3 Br6 3.470(2) . ?
Rb3 Br7 3.502(2) . ?
Rb3 Br7 3.454(2) 1_545 ?
Rb3 Br8 3.5377(18) . ?
Rb3 Br8 3.5377(18) 4 ?
N1 H1 0.9800 . ?
N1 C1 1.483(17) . ?
N1 C4 1.511(14) . ?
N1 C6 1.506(11) . ?
N2 H2 0.9800 . ?
N2 C3 1.484(11) . ?
N2 C5 1.492(10) . ?
N2 C7 1.503(10) . ?
N3 H3 0.9800 . ?
N3 C8 1.461(15) . ?
N3 C11 1.537(12) . ?
N3 C13 1.496(10) . ?
N4 H4 0.9800 . ?
N4 C10 1.392(14) . ?
N4 C12 1.607(13) . ?
N4 C14 1.498(11) . ?
N5 H5 0.9800 . ?
N5 C15 1.465(16) . ?
N5 C17 1.528(17) . ?
N5 C18 1.461(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.506(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.506(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.506(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.506(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.483(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.483(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.483(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.483(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.483(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C17 1.52(3) 4 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C18 1.48(2) 4 ?
C18 H18A 0.9700 . ?
C18 H18B 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 Rb1 Br1 169.97(7) . 1_565 ?
Br1 Rb1 Br2 99.02(4) . 2 ?
Br1 Rb1 Br2 86.24(4) 1_565 2 ?
Br1 Rb1 Br2 91.64(4) 1_565 . ?
Br1 Rb1 Br2 79.76(4) . . ?
Br1 Rb1 Br3 94.06(4) . . ?
Br1 Rb1 Br3 80.74(4) 1_565 . ?
Br1 Rb1 Br4 91.53(4) . . ?
Br1 Rb1 Br4 97.56(4) 1_565 . ?
Br2 Rb1 Br2 91.28(3) 2 . ?
Br2 Rb1 Br3 166.91(4) 2 . ?
Br2 Rb1 Br4 169.30(4) . . ?
Br2 Rb1 Br4 83.92(5) 2 . ?
Br3 Rb1 Br2 90.42(5) . . ?
Br3 Rb1 Br4 96.43(4) . . ?
Br3 Rb2 Br4 83.33(4) 1_556 . ?
Br3 Rb2 Br8 167.16(5) 1_556 1_554 ?
Br5 Rb2 Br3 83.12(4) 1_565 1_556 ?
Br5 Rb2 Br3 94.77(4) . 1_556 ?
Br5 Rb2 Br4 93.82(4) . . ?
Br5 Rb2 Br4 101.48(4) 1_565 . ?
Br5 Rb2 Br5 164.17(7) . 1_565 ?
Br5 Rb2 Br6 79.94(4) . . ?
Br5 Rb2 Br8 91.08(4) 1_565 1_554 ?
Br5 Rb2 Br8 93.87(4) . 1_554 ?
Br6 Rb2 Br3 90.96(5) . 1_556 ?
Br6 Rb2 Br4 171.20(5) . . ?
Br6 Rb2 Br5 84.40(4) . 1_565 ?
Br6 Rb2 Br8 99.90(5) . 1_554 ?
Br8 Rb2 Br4 86.63(5) 1_554 . ?
Br6 Rb3 Br6 84.14(7) 4 . ?
Br6 Rb3 Br7 101.64(5) 4 . ?
Br6 Rb3 Br7 101.64(5) . . ?
Br6 Rb3 Br8 82.52(4) 4 4 ?
Br6 Rb3 Br8 82.52(4) . . ?
Br6 Rb3 Br8 166.16(6) . 4 ?
Br6 Rb3 Br8 166.16(6) 4 . ?
Br7 Rb3 Br6 93.64(5) 1_545 . ?
Br7 Rb3 Br6 93.64(5) 1_545 4 ?
Br7 Rb3 Br7 159.32(11) 1_545 . ?
Br7 Rb3 Br8 83.57(5) 1_545 4 ?
Br7 Rb3 Br8 84.69(4) . 4 ?
Br7 Rb3 Br8 83.57(5) 1_545 . ?
Br7 Rb3 Br8 84.69(4) . . ?
Br8 Rb3 Br8 110.52(8) 4 . ?
Rb1 Br1 Rb1 169.96(7) . 1_545 ?
Rb1 Br2 Rb1 166.61(4) 2_554 . ?
Rb2 Br3 Rb1 166.83(4) 1_554 . ?
Rb2 Br4 Rb1 161.49(6) . . ?
Rb2 Br5 Rb2 164.17(7) . 1_545 ?
Rb2 Br6 Rb3 172.14(5) . . ?
Rb3 Br7 Rb3 159.32(11) 1_565 . ?
Rb2 Br8 Rb3 157.88(6) 1_556 . ?
C1 N1 H1 106.8 . . ?
C1 N1 C4 112.8(8) . . ?
C1 N1 C6 116.1(8) . . ?
C4 N1 H1 106.8 . . ?
C6 N1 H1 106.8 . . ?
C6 N1 C4 107.1(8) . . ?
C3 N2 H2 105.8 . . ?
C3 N2 C5 113.8(8) . . ?
C3 N2 C7 114.0(7) . . ?
C5 N2 H2 105.8 . . ?
C5 N2 C7 110.8(6) . . ?
C7 N2 H2 105.8 . . ?
C8 N3 H3 105.7 . . ?
C8 N3 C11 113.3(6) . . ?
C8 N3 C13 114.7(7) . . ?
C11 N3 H3 105.7 . . ?
C13 N3 H3 105.7 . . ?
C13 N3 C11 110.9(8) . . ?
C10 N4 H4 106.3 . . ?
C10 N4 C12 112.3(10) . . ?
C10 N4 C14 119.3(9) . . ?
C12 N4 H4 106.3 . . ?
C14 N4 H4 106.3 . . ?
C14 N4 C12 105.6(7) . . ?
C15 N5 H5 105.1 . . ?
C15 N5 C17 111.7(13) . . ?
C17 N5 H5 105.1 . . ?
C18 N5 H5 105.1 . . ?
C18 N5 C15 117.8(9) . . ?
C18 N5 C17 110.7(11) . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
N1 C1 C2 111.9(8) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
C1 C2 C3 116.9(7) . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
N2 C3 C2 113.2(5) . . ?
N2 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 N1 110.4(7) . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
N2 C5 C4 111.8(5) . . ?
N2 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
N1 C6 C7 111.3(5) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
N2 C7 C6 112.7(5) . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N3 C8 H8A 108.7 . . ?
N3 C8 H8B 108.6 . . ?
N3 C8 C9 114.4(8) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C8 C9 C10 114.5(8) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
N4 C10 C9 113.5(6) . . ?
N4 C10 H10A 108.9 . . ?
N4 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N3 C11 H11A 109.4 . . ?
N3 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 N3 111.0(6) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
N4 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
C11 C12 N4 111.9(6) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N3 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 N3 113.1(5) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
N4 C14 H14A 109.0 . . ?
N4 C14 H14B 109.0 . . ?
C13 C14 N4 112.8(6) . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N5 C15 H15A 109.4 . . ?
N5 C15 H15B 109.4 . . ?
N5 C15 C16 111.1(11) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 C15 117.3(6) . 4 ?
C15 C16 H16A 108.0 . . ?
C15 C16 H16A 108.0 4 . ?
C15 C16 H16B 108.0 . . ?
C15 C16 H16B 108.0 4 . ?
H16A C16 H16B 107.2 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
C17 C17 N5 110.9(6) 4 . ?
C17 C17 H17A 109.5 4 . ?
C17 C17 H17B 109.5 4 . ?
H17A C17 H17B 108.0 . . ?
N5 C18 C18 112.8(6) . 4 ?
N5 C18 H18A 109.0 . . ?
N5 C18 H18B 109.0 . . ?
C18 C18 H18A 109.0 4 . ?
C18 C18 H18B 109.0 4 . ?
H18A C18 H18B 107.8 . . ?

_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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2190263'
loop_
_audit_author_name
_audit_author_address
hankeke
;nanchang University
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.17(C24), 3(I), 2(N), 3.52(C), Rb'
_chemical_formula_sum            'C7.60 I3 N2 Rb'
_chemical_formula_weight         585.46
_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'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, -z'
4 'x, -y, -z'
5 'z, x, y'
6 'z, -x, -y'
7 '-z, -x, y'
8 '-z, x, -y'
9 'y, z, x'
10 '-y, z, -x'
11 'y, -z, -x'
12 '-y, -z, x'
13 'y, x, -z'
14 '-y, -x, -z'
15 'y, -x, z'
16 '-y, x, z'
17 'x, z, -y'
18 '-x, z, y'
19 '-x, -z, -y'
20 'x, -z, y'
21 'z, y, -x'
22 'z, -y, x'
23 '-z, y, x'
24 '-z, -y, -x'
25 '-x, -y, -z'
26 'x, y, -z'
27 'x, -y, z'
28 '-x, y, z'
29 '-z, -x, -y'
30 '-z, x, y'
31 'z, x, -y'
32 'z, -x, y'
33 '-y, -z, -x'
34 'y, -z, x'
35 '-y, z, x'
36 'y, z, -x'
37 '-y, -x, z'
38 'y, x, z'
39 '-y, x, -z'
40 'y, -x, -z'
41 '-x, -z, y'
42 'x, -z, -y'
43 'x, z, y'
44 '-x, z, -y'
45 '-z, -y, x'
46 '-z, y, -x'
47 'z, -y, -x'
48 'z, y, x'

_cell_length_a                   7.4069(6)
_cell_length_b                   7.4069(6)
_cell_length_c                   7.4069(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     406.36(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.4110
_cell_measurement_theta_min      4.5870
_exptl_absorpt_coefficient_mu    8.716
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             255.6
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2445
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         2.75
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                113
_reflns_number_total             128
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.471
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         128
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0154P)²+1.3148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0868
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Rb1(0.020833) I1(0.0625) N1(0.04125) C1(0.073333) C2(0.085)
 Fixed U12: Rb1(0) I1(0) N1(0) C2(0)
 Fixed U13: Rb1(0) I1(0) N1(0) C2(0)
 Fixed U23: Rb1(0) I1(0) N1(0)
 Fixed X: Rb1(0.5) I1(0.5) N1(0) C2(0)
 Fixed Y: Rb1(0.5) I1(0.5)
 Fixed Z: Rb1(0.5) I1(0) N1(0)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.5000 0.5000 0.5000 0.0558(10) Uani 1 48 d S . .
I1 I 0.5000 0.5000 0.0000 0.1274(12) Uani 1 16 d S . .
N1 N 0.0000 0.179(18) 0.0000 0.19(3) Uani 0.33 8 d SPDU . .
C1 C 0.147(4) 0.147(4) 0.147(4) 0.21(3) Uani 0.44 6 d SPDU . .
C2 C 0.0000 0.080(9) 0.210(11) 0.16(3) Uani 0.17 2 d SPDU . .


_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
Rb1 I1 3.7034(3) 9_565 ?
Rb1 I1 3.7035(3) 9 ?
Rb1 I1 3.7034(3) 5 ?
Rb1 I1 3.7034(3) . ?
Rb1 I1 3.7034(3) 1_556 ?
Rb1 I1 3.7034(3) 5_655 ?
I1 Rb1 3.7034(3) 1_554 ?
N1 C1 1.56(4) 28 ?
N1 C1 1.56(4) 26 ?
N1 C1 1.56(4) . ?
N1 C1 1.56(4) 3 ?
N1 C2 1.72(4) 46 ?
N1 C2 1.72(4) 26 ?
N1 C2 0.63(11) 17 ?
N1 C2 0.63(11) 10 ?
N1 C2 0.63(11) 18 ?
N1 C2 1.72(4) . ?
N1 C2 0.63(11) 9 ?
N1 C2 1.72(4) 21 ?
C1 N1 1.56(4) 9 ?
C1 N1 1.56(4) 5 ?
C1 C2 1.29(4) 38 ?
C1 C2 1.29(4) 5 ?
C1 C2 1.29(4) 9 ?
C1 C2 1.29(4) 18 ?
C1 C2 1.29(4) . ?
C1 C2 1.29(4) 21 ?
C2 N1 0.63(11) 5 ?
C2 C1 1.29(4) 28 ?
C2 C2 1.92(11) 5 ?
C2 C2 0.84(9) 37 ?
C2 C2 0.84(9) 38 ?
C2 C2 1.92(11) 30 ?
C2 C2 1.92(11) 10 ?
C2 C2 1.92(11) 9 ?
C2 C2 1.36(12) 18 ?
C2 C2 1.18(13) 2 ?

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 I1 90.0 9_565 . ?
I1 Rb1 I1 90.0 1_556 5_655 ?
I1 Rb1 I1 90.0 1_556 9 ?
I1 Rb1 I1 90.0 9_565 1_556 ?
I1 Rb1 I1 180.0 9_565 9 ?
I1 Rb1 I1 180.0 . 1_556 ?
I1 Rb1 I1 90.0 . 5_655 ?
I1 Rb1 I1 90.0 9_565 5 ?
I1 Rb1 I1 180.0 5 5_655 ?
I1 Rb1 I1 90.0 . 5 ?
I1 Rb1 I1 90.0 . 9 ?
I1 Rb1 I1 90.0 1_556 5 ?
I1 Rb1 I1 90.0 5_655 9 ?
I1 Rb1 I1 90.0 9_565 5_655 ?
I1 Rb1 I1 90.0 5 9 ?
Rb1 I1 Rb1 180.0 1_554 . ?
C1 N1 C1 88.7(16) . 26 ?
C1 N1 C1 88.7(16) 3 26 ?
C1 N1 C1 88.7(16) 3 28 ?
C1 N1 C1 163(10) 28 26 ?
C1 N1 C1 88.7(16) . 28 ?
C1 N1 C1 163(10) 3 . ?
C1 N1 C2 45.9(14) 26 21 ?
C1 N1 C2 125(6) 3 . ?
C1 N1 C2 125(6) 3 21 ?
C1 N1 C2 125(6) . 26 ?
C1 N1 C2 45.9(14) 28 . ?
C1 N1 C2 125(6) 28 26 ?
C1 N1 C2 125(6) 28 21 ?
C1 N1 C2 45.9(14) 26 26 ?
C1 N1 C2 45.9(14) . . ?
C1 N1 C2 45.9(14) 3 46 ?
C1 N1 C2 125(6) 26 . ?
C1 N1 C2 125(6) . 46 ?
C1 N1 C2 45.9(14) . 21 ?
C1 N1 C2 45.9(14) 28 46 ?
C1 N1 C2 125(6) 26 46 ?
C1 N1 C2 45.9(14) 3 26 ?
C2 N1 C1 53(6) 18 . ?
C2 N1 C1 135(4) 10 26 ?
C2 N1 C1 135(4) 18 3 ?
C2 N1 C1 135(4) 17 . ?
C2 N1 C1 53(6) 17 26 ?
C2 N1 C1 53(6) 10 28 ?
C2 N1 C1 53(6) 9 . ?
C2 N1 C1 135(4) 9 28 ?
C2 N1 C1 53(6) 9 26 ?
C2 N1 C1 135(4) 17 28 ?
C2 N1 C1 53(6) 17 3 ?
C2 N1 C1 53(6) 18 28 ?
C2 N1 C1 135(4) 10 . ?
C2 N1 C1 53(6) 10 3 ?
C2 N1 C1 135(4) 9 3 ?
C2 N1 C1 135(4) 18 26 ?
C2 N1 C2 99(5) 18 46 ?
C2 N1 C2 175(10) 10 21 ?
C2 N1 C2 79(4) 26 21 ?
C2 N1 C2 79(4) . 21 ?
C2 N1 C2 129(10) 46 21 ?
C2 N1 C2 138(10) 10 9 ?
C2 N1 C2 129(10) 26 . ?
C2 N1 C2 99(5) 10 26 ?
C2 N1 C2 99(5) 17 21 ?
C2 N1 C2 99(5) 9 26 ?
C2 N1 C2 46(10) 10 46 ?
C2 N1 C2 79(4) 26 46 ?
C2 N1 C2 83(10) 9 17 ?
C2 N1 C2 99(5) 10 . ?
C2 N1 C2 79(4) 46 . ?
C2 N1 C2 99(5) 9 . ?
C2 N1 C2 46(10) 9 21 ?
C2 N1 C2 175(10) 17 . ?
C2 N1 C2 99(5) 18 21 ?
C2 N1 C2 46(10) 18 . ?
C2 N1 C2 83(10) 10 18 ?
C2 N1 C2 46(10) 17 26 ?
C2 N1 C2 175(10) 9 46 ?
C2 N1 C2 175(10) 18 26 ?
C2 N1 C2 99(5) 17 46 ?
C2 N1 C2 83(10) 10 17 ?
C2 N1 C2 83(10) 9 18 ?
C2 N1 C2 138(10) 17 18 ?
N1 C1 N1 74(8) 5 9 ?
N1 C1 N1 74(8) . 5 ?
N1 C1 N1 74(8) . 9 ?
C2 C1 N1 74(3) 38 9 ?
C2 C1 N1 23(5) 5 9 ?
C2 C1 N1 96(5) 18 9 ?
C2 C1 N1 23(5) 18 . ?
C2 C1 N1 74(3) 5 5 ?
C2 C1 N1 23(5) 9 . ?
C2 C1 N1 96(5) . 9 ?
C2 C1 N1 74(3) . . ?
C2 C1 N1 96(5) 21 5 ?
C2 C1 N1 96(5) 5 . ?
C2 C1 N1 23(5) 38 5 ?
C2 C1 N1 96(5) 38 . ?
C2 C1 N1 74(3) 9 9 ?
C2 C1 N1 74(3) 18 5 ?
C2 C1 N1 23(5) 21 9 ?
C2 C1 N1 96(5) 9 5 ?
C2 C1 N1 23(5) . 5 ?
C2 C1 N1 74(3) 21 . ?
C2 C1 C2 117(9) 9 38 ?
C2 C1 C2 97(6) 9 . ?
C2 C1 C2 38(5) 18 9 ?
C2 C1 C2 38(5) . 38 ?
C2 C1 C2 97(6) . 5 ?
C2 C1 C2 97(6) 21 38 ?
C2 C1 C2 117(9) 18 5 ?
C2 C1 C2 64(5) 5 38 ?
C2 C1 C2 97(6) 9 5 ?
C2 C1 C2 64(5) 9 21 ?
C2 C1 C2 97(6) 18 38 ?
C2 C1 C2 64(5) 18 . ?
C2 C1 C2 97(6) 18 21 ?
C2 C1 C2 117(9) . 21 ?
C2 C1 C2 38(5) 21 5 ?
N1 C2 N1 95(10) 5 . ?
N1 C2 C1 104(10) 5 . ?
N1 C2 C1 104(10) 5 28 ?
N1 C2 C2 49(6) 5 38 ?
N1 C2 C2 49(6) 5 37 ?
N1 C2 C2 100(10) 5 9 ?
N1 C2 C2 71(4) . 30 ?
N1 C2 C2 114(10) 5 18 ?
N1 C2 C2 100(10) 5 10 ?
N1 C2 C2 19(2) . 10 ?
N1 C2 C2 21(10) 5 2 ?
N1 C2 C2 19(2) . 9 ?
N1 C2 C2 62(7) 5 5 ?
N1 C2 C2 71(4) . 5 ?
N1 C2 C2 62(7) 5 30 ?
C1 C2 N1 61(3) 28 . ?
C1 C2 N1 61(3) . . ?
C1 C2 C1 116(5) . 28 ?
C1 C2 C2 129(5) 28 5 ?
C1 C2 C2 113(3) . 2 ?
C1 C2 C2 77(5) 28 9 ?
C1 C2 C2 77(5) . 10 ?
C1 C2 C2 113(3) 28 2 ?
C1 C2 C2 42(3) . 5 ?
C1 C2 C2 42(3) 28 10 ?
C1 C2 C2 42(3) . 9 ?
C1 C2 C2 42(3) 28 30 ?
C1 C2 C2 129(5) . 30 ?
C2 C2 N1 108(4) 37 . ?
C2 C2 N1 20(6) 18 . ?
C2 C2 N1 108(4) 38 . ?
C2 C2 N1 115(6) 2 . ?
C2 C2 C1 58(2) 18 28 ?
C2 C2 C1 151(4) 37 . ?
C2 C2 C1 151(4) 38 28 ?
C2 C2 C1 71(3) 38 . ?
C2 C2 C1 58(2) 18 . ?
C2 C2 C1 71(3) 37 28 ?
C2 C2 C2 124.9(2) 38 10 ?
C2 C2 C2 98(3) 37 10 ?
C2 C2 C2 110.8(13) 37 5 ?
C2 C2 C2 120.000(9) 37 18 ?
C2 C2 C2 36(4) 10 9 ?
C2 C2 C2 60.000(4) 9 5 ?
C2 C2 C2 82(3) 18 30 ?
C2 C2 C2 72(2) 2 30 ?
C2 C2 C2 120.000(16) 38 18 ?
C2 C2 C2 82(3) 18 5 ?
C2 C2 C2 90.000(9) 37 38 ?
C2 C2 C2 45.000(9) 37 2 ?
C2 C2 C2 120(2) 2 9 ?
C2 C2 C2 45.000(13) 38 2 ?
C2 C2 C2 90(3) 30 9 ?
C2 C2 C2 120(2) 2 10 ?
C2 C2 C2 38(3) 37 30 ?
C2 C2 C2 135.000(1) 18 2 ?
C2 C2 C2 38(3) 38 5 ?
C2 C2 C2 60.000(1) 30 10 ?
C2 C2 C2 110.8(13) 38 30 ?
C2 C2 C2 22(3) 18 10 ?
C2 C2 C2 72(2) 2 5 ?
C2 C2 C2 90(3) 10 5 ?
C2 C2 C2 108.0(10) 30 5 ?
C2 C2 C2 98(3) 38 9 ?
C2 C2 C2 22(3) 18 9 ?
C2 C2 C2 124.9(2) 37 9 ?

_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_t_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2171586'
loop_
_audit_author_name
_audit_author_address
hankeke
;nanchang University
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C6), 2.994(Br), Rb'
_chemical_formula_sum            'C12 Br3 Rb'
_chemical_formula_weight         468.81
_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 0.0181 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'
N N 0.0311 0.0180 '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'
Rb Rb -0.4688 1.6079 '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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   6.94400(10)
_cell_length_b                   6.94400(10)
_cell_length_c                   6.94400(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     334.834(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.4110
_cell_measurement_theta_min      4.5870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.294
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             213.8
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.744
_diffrn_reflns_theta_min         6.374
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                88
_reflns_number_total             95
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.15(3)
_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   1.179
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         96
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.150
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 Br1, Br1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
within 2A
Br1 \\sim Br1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
3. Others
 Sof(Br1A)=0.0625*(1-FVAR(2))
 Sof(Br1)=0.0625*FVAR(2)
 Fixed Sof: C1(0.125) C2(0.125)
;
_atom_sites_solution_hydrogens   .
_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
Rb1 Rb 0.000000 0.000000 0.000000 0.0486(15) Uani 1 48 d S T P . .
Br1 Br 0.000000 -0.500000 0.000000 0.036(10) Uiso 0.05(2) 16 d S TU P A 1
Br1A Br 0.0621(11) -0.500000 0.000000 0.0532(15) Uiso 0.237(5) 4 d S TU P A 2
C1 C 0.254(14) -0.500000 0.41(4) 0.22(5) Uani 0.25 2 d S TU P . .
C2 C 0.358(13) -0.500000 0.358(13) 0.20(6) Uani 0.5 4 d S TU 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
Rb1 Br1 3.47200(5) 9_655 ?
Rb1 Br1 3.47200(5) 9 ?
Rb1 Br1 3.47200(5) . ?
Rb1 Br1 3.47200(5) 5 ?
Rb1 Br1 3.47200(5) 1_565 ?
Rb1 Br1 3.47200(5) 5_556 ?
Rb1 Br1A 3.4986(9) 17 ?
Rb1 Br1A 3.4986(9) 45 ?
Rb1 Br1A 3.4986(9) 25_545 ?
Rb1 Br1A 3.4986(9) 41 ?
Rb1 Br1A 3.4986(9) 1_565 ?
Rb1 Br1A 3.4986(9) 21 ?
Br1A Br1A 0.609(11) 21 ?
Br1A Br1A 0.609(11) 45_545 ?
Br1A Br1A 0.862(15) 25_545 ?
C1 C1 0.9(3) 42 ?
C1 C1 0.9(3) 17_545 ?
C1 C1 1.3(5) 26_556 ?
C1 C1 1.5(4) 22_545 ?
C1 C2 2.01(15) 34_655 ?
C1 C2 1.38(8) 5_546 ?
C1 C2 1.78(17) 26_556 ?
C1 C2 2.01(15) 9_645 ?
C1 C2 1.38(8) 6 ?
C1 C2 0.80(14) . ?
C2 C2 1.39(12) 34_655 ?
C2 C2 1.39(12) 5_546 ?
C2 C2 1.39(12) 6 ?
C2 C2 1.39(12) 9_645 ?

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 Rb1 Br1 90.0 9_655 . ?
Br1 Rb1 Br1 90.0 1_565 5 ?
Br1 Rb1 Br1 90.0 1_565 5_556 ?
Br1 Rb1 Br1 90.0 9 5 ?
Br1 Rb1 Br1 90.0 . 5_556 ?
Br1 Rb1 Br1 90.0 9 5_556 ?
Br1 Rb1 Br1 90.0 9_655 1_565 ?
Br1 Rb1 Br1 180.0 9_655 9 ?
Br1 Rb1 Br1 180.0 . 1_565 ?
Br1 Rb1 Br1 90.0 9_655 5_556 ?
Br1 Rb1 Br1 90.0 9 1_565 ?
Br1 Rb1 Br1 90.0 . 9 ?
Br1 Rb1 Br1 90.0 9_655 5 ?
Br1 Rb1 Br1 90.0 . 5 ?
Br1 Rb1 Br1 180.0 5 5_556 ?
Br1 Rb1 Br1A 90.0 5 1_565 ?
Br1 Rb1 Br1A 90.0 9 21 ?
Br1 Rb1 Br1A 172.92(12) . 1_565 ?
Br1 Rb1 Br1A 97.08(12) 9_655 25_545 ?
Br1 Rb1 Br1A 97.08(12) 5_556 21 ?
Br1 Rb1 Br1A 82.92(12) 9 25_545 ?
Br1 Rb1 Br1A 82.92(12) 9_655 17 ?
Br1 Rb1 Br1A 90.0 5 25_545 ?
Br1 Rb1 Br1A 172.92(12) 1_565 21 ?
Br1 Rb1 Br1A 97.08(12) 9_655 41 ?
Br1 Rb1 Br1A 90.0 . 41 ?
Br1 Rb1 Br1A 82.92(12) 9 41 ?
Br1 Rb1 Br1A 90.0 1_565 41 ?
Br1 Rb1 Br1A 172.92(12) 5_556 41 ?
Br1 Rb1 Br1A 7.08(12) . 21 ?
Br1 Rb1 Br1A 90.0 9_655 45 ?
Br1 Rb1 Br1A 7.08(12) 1_565 1_565 ?
Br1 Rb1 Br1A 172.92(12) . 45 ?
Br1 Rb1 Br1A 97.08(12) 9 17 ?
Br1 Rb1 Br1A 90.0 9 45 ?
Br1 Rb1 Br1A 82.92(12) 9_655 1_565 ?
Br1 Rb1 Br1A 7.08(12) 1_565 45 ?
Br1 Rb1 Br1A 90.0 5_556 1_565 ?
Br1 Rb1 Br1A 97.08(12) 5 45 ?
Br1 Rb1 Br1A 82.92(12) 5 21 ?
Br1 Rb1 Br1A 82.92(12) 5_556 45 ?
Br1 Rb1 Br1A 7.08(12) . 25_545 ?
Br1 Rb1 Br1A 90.0 . 17 ?
Br1 Rb1 Br1A 97.08(12) 9 1_565 ?
Br1 Rb1 Br1A 90.0 1_565 17 ?
Br1 Rb1 Br1A 172.92(12) 1_565 25_545 ?
Br1 Rb1 Br1A 7.08(12) 5_556 17 ?
Br1 Rb1 Br1A 172.92(12) 5 17 ?
Br1 Rb1 Br1A 7.08(12) 5 41 ?
Br1 Rb1 Br1A 90.0 5_556 25_545 ?
Br1 Rb1 Br1A 90.0 9_655 21 ?
Br1A Rb1 Br1A 82.98(12) 21 41 ?
Br1A Rb1 Br1A 97.02(12) 21 17 ?
Br1A Rb1 Br1A 180.0(2) 41 17 ?
Br1A Rb1 Br1A 97.02(12) 45 41 ?
Br1A Rb1 Br1A 89.13(3) 25_545 41 ?
Br1A Rb1 Br1A 90.87(3) 25_545 17 ?
Br1A Rb1 Br1A 82.98(12) 45 17 ?
Br1A Rb1 Br1A 90.87(3) 1_565 41 ?
Br1A Rb1 Br1A 89.13(3) 1_565 17 ?
Rb1 Br1 Rb1 180.0 1_545 . ?
Rb1 Br1A Rb1 165.8(2) 1_545 . ?
Br1A Br1A Rb1 85.00(9) 45_545 . ?
Br1A Br1A Rb1 85.00(9) 21 . ?
Br1A Br1A Rb1 82.92(12) 25_545 . ?
C1 C1 C1 135.0 26_556 22_545 ?
C1 C1 C1 120.00(3) 42 22_545 ?
C1 C1 C1 120.00(3) 17_545 22_545 ?
C1 C1 C1 45.001(12) 42 26_556 ?
C1 C1 C1 45.001(16) 17_545 26_556 ?
C1 C1 C1 90.00(2) 42 17_545 ?
C1 C1 C2 100(10) 42 5_546 ?
C1 C1 C2 49.8(13) 42 26_556 ?
C1 C1 C2 118(7) 42 9_645 ?
C1 C1 C2 111(4) 22_545 26_556 ?
C1 C1 C2 62(10) 26_556 6 ?
C1 C1 C2 49.8(13) 17_545 26_556 ?
C1 C1 C2 100(9) 26_556 9_645 ?
C1 C1 C2 44(7) 22_545 34_655 ?
C1 C1 C2 44(7) 22_545 9_645 ?
C1 C1 C2 118(7) 17_545 34_655 ?
C1 C1 C2 100(9) 26_556 34_655 ?
C1 C1 C2 77(6) 17_545 9_645 ?
C1 C1 C2 34(6) 17_545 5_546 ?
C1 C1 C2 24(4) 26_556 26_556 ?
C1 C1 C2 62(10) 26_556 5_546 ?
C1 C1 C2 34(6) 42 6 ?
C1 C1 C2 77(6) 42 34_655 ?
C1 C1 C2 100(10) 17_545 6 ?
C2 C1 C1 108(10) . 17_545 ?
C2 C1 C1 108(10) . 42 ?
C2 C1 C1 20(10) . 22_545 ?
C2 C1 C1 88(7) 5_546 22_545 ?
C2 C1 C1 88(7) 6 22_545 ?
C2 C1 C1 115(10) . 26_556 ?
C2 C1 C2 91(10) 6 5_546 ?
C2 C1 C2 89(9) 6 9_645 ?
C2 C1 C2 32(6) . 9_645 ?
C2 C1 C2 91(10) . 26_556 ?
C2 C1 C2 44(3) 6 34_655 ?
C2 C1 C2 44(3) 5_546 9_645 ?
C2 C1 C2 79(9) 26_556 9_645 ?
C2 C1 C2 50(10) 5_546 26_556 ?
C2 C1 C2 74(10) . 6 ?
C2 C1 C2 32(6) . 34_655 ?
C2 C1 C2 79(9) 26_556 34_655 ?
C2 C1 C2 50(10) 6 26_556 ?
C2 C1 C2 89(9) 5_546 34_655 ?
C2 C1 C2 74(10) . 5_546 ?
C2 C1 C2 59(3) 34_655 9_645 ?
C1 C2 C1 41(10) 22_545 45_645 ?
C1 C2 C1 41(10) . 26_556 ?
C1 C2 C1 55(10) 42 17_545 ?
C1 C2 C1 39(10) 22_545 34_655 ?
C1 C2 C1 150(10) 22_545 17_545 ?
C1 C2 C1 150(10) . 34_655 ?
C1 C2 C1 138(7) 26_556 45_645 ?
C1 C2 C1 179(10) . 45_645 ?
C1 C2 C1 30(10) 42 26_556 ?
C1 C2 C1 140(8) 9_645 26_556 ?
C1 C2 C1 122(10) 34_655 42 ?
C1 C2 C1 140(8) 42 45_645 ?
C1 C2 C1 39(10) 22_545 9_645 ?
C1 C2 C1 140(8) 17_545 45_645 ?
C1 C2 C1 150(10) . 9_645 ?
C1 C2 C1 150(10) 22_545 42 ?
C1 C2 C1 55(10) 34_655 9_645 ?
C1 C2 C1 140(8) 34_655 26_556 ?
C1 C2 C1 165(10) 42 9_645 ?
C1 C2 C1 39(10) . 42 ?
C1 C2 C1 39(10) . 17_545 ?
C1 C2 C1 30(10) 34_655 45_645 ?
C1 C2 C1 30(10) 17_545 26_556 ?
C1 C2 C1 30(10) 9_645 45_645 ?
C1 C2 C1 179(10) 22_545 26_556 ?
C1 C2 C1 122(10) 9_645 17_545 ?
C1 C2 C1 165(10) 34_655 17_545 ?
C1 C2 C1 141(10) 22_545 . ?
C1 C2 C2 130(9) . 9_645 ?
C1 C2 C2 72(10) 22_545 34_655 ?
C1 C2 C2 92(7) 42 34_655 ?
C1 C2 C2 130(9) 22_545 6 ?
C1 C2 C2 34(6) 17_545 5_546 ?
C1 C2 C2 34(6) 34_655 34_655 ?
C1 C2 C2 134(9) 17_545 34_655 ?
C1 C2 C2 80(10) 34_655 9_645 ?
C1 C2 C2 92(7) 9_645 5_546 ?
C1 C2 C2 134(9) 9_645 6 ?
C1 C2 C2 72(10) . 6 ?
C1 C2 C2 134(9) 42 9_645 ?
C1 C2 C2 72(10) . 5_546 ?
C1 C2 C2 80(10) 9_645 34_655 ?
C1 C2 C2 134(9) 34_655 5_546 ?
C1 C2 C2 34(6) 9_645 9_645 ?
C1 C2 C2 80(10) 42 5_546 ?
C1 C2 C2 92(7) 34_655 6 ?
C1 C2 C2 80(10) 17_545 6 ?
C1 C2 C2 92(7) 17_545 9_645 ?
C1 C2 C2 130(9) . 34_655 ?
C1 C2 C2 72(10) 22_545 9_645 ?
C1 C2 C2 130(9) 22_545 5_546 ?
C1 C2 C2 34(6) 42 6 ?
C2 C2 C1 49.8(13) 6 26_556 ?
C2 C2 C1 107(2) 6 45_645 ?
C2 C2 C1 107(2) 34_655 26_556 ?
C2 C2 C1 49.8(13) 34_655 45_645 ?
C2 C2 C1 49.8(13) 5_546 26_556 ?
C2 C2 C1 49.8(13) 9_645 45_645 ?
C2 C2 C1 107(2) 9_645 26_556 ?
C2 C2 C1 107(2) 5_546 45_645 ?
C2 C2 C2 59.999(6) 9_645 5_546 ?
C2 C2 C2 120.0 6 9_645 ?
C2 C2 C2 89.999(6) 34_655 9_645 ?
C2 C2 C2 89.999(9) 6 5_546 ?
C2 C2 C2 120.0 34_655 5_546 ?
C2 C2 C2 59.999(9) 34_655 6 ?

_olex2_submission_special_instructions 'No special instructions were received'
