# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_mo_SCY_2021_922_1_200K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2115540'
loop_
_audit_author_name
_audit_author_address
'Chang-Yuan Su'
;Southeast University
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H56 Bi2 Br10 N4'
_chemical_formula_weight         1569.74

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'
Bi Bi -4.1077 10.2566 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4378(19)
_cell_length_b                   13.2166(19)
_cell_length_c                   14.021(3)
_cell_angle_alpha                97.835(4)
_cell_angle_beta                 93.139(5)
_cell_angle_gamma                90.289(4)
_cell_volume                     2279.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.05

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    16.489
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3655
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113927
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_av_R_equivalents  0.1642
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.988
_diffrn_reflns_theta_max         30.067
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13337
_reflns_number_gt                7866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+18.0400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13337
_refine_ls_number_parameters     341
_refine_ls_number_restraints     1140
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi01 Bi 0.13660(2) 0.50275(2) 0.40629(3) 0.03122(9) Uani 1 1 d . . . . .
Bi02 Bi 0.63590(3) 0.96794(2) 0.40202(3) 0.03304(9) Uani 1 1 d . . . . .
Br03 Br 0.57843(7) 0.75054(7) 0.38207(8) 0.0386(2) Uani 1 1 d . . . . .
Br04 Br 0.68696(7) 1.17478(6) 0.43690(7) 0.0363(2) Uani 1 1 d . . . . .
Br05 Br 0.07843(7) 0.71378(6) 0.39089(7) 0.0355(2) Uani 1 1 d . . . . .
Br06 Br 0.18687(7) 0.30485(6) 0.43886(7) 0.0358(2) Uani 1 1 d . . . . .
Br07 Br -0.09763(7) 0.44429(7) 0.37801(7) 0.0367(2) Uani 1 1 d . . . . .
Br08 Br 0.40292(7) 1.02334(7) 0.38085(8) 0.0402(2) Uani 1 1 d . . . . .
Br09 Br 0.85357(7) 0.92980(7) 0.43725(8) 0.0397(2) Uani 1 1 d . . . . .
Br0A Br 0.35353(7) 0.55373(7) 0.44089(8) 0.0435(2) Uani 1 1 d . . . . .
Br0B Br 0.15381(9) 0.45611(8) 0.21366(8) 0.0509(3) Uani 1 1 d . . . . .
Br0C Br 0.65085(10) 0.96077(9) 0.20987(8) 0.0550(3) Uani 1 1 d . . . . .
N00D N 0.8222(6) 0.6779(6) 0.3120(6) 0.0376(18) Uani 1 1 d . . . . .
H00A H 0.751700 0.687241 0.324582 0.056 Uiso 1 1 calc R U . . .
H00B H 0.864492 0.710285 0.362060 0.056 Uiso 1 1 calc R U . . .
H00C H 0.836708 0.609918 0.304210 0.056 Uiso 1 1 calc R U . . .
N00E N 0.3188(6) 0.7720(6) 0.3165(6) 0.045(2) Uani 1 1 d . . . . .
H00D H 0.331676 0.838433 0.309877 0.068 Uiso 1 1 calc R U . . .
H00E H 0.364289 0.753305 0.363935 0.068 Uiso 1 1 calc R U . . .
H00F H 0.249487 0.764453 0.332264 0.068 Uiso 1 1 calc R U . . .
N00F N 0.4588(7) 0.3077(6) 0.3860(6) 0.048(2) Uani 1 1 d . . . . .
H00G H 0.525508 0.282151 0.396712 0.072 Uiso 1 1 calc R U . . .
H00H H 0.411657 0.281179 0.423691 0.072 Uiso 1 1 calc R U . . .
H00I H 0.461173 0.376930 0.400802 0.072 Uiso 1 1 calc R U . . .
N00G N 0.9601(7) 0.1569(6) 0.3798(6) 0.048(2) Uani 1 1 d . . . . .
H00J H 0.947188 0.092160 0.392110 0.072 Uiso 1 1 calc R U . . .
H00K H 0.921681 0.201659 0.419373 0.072 Uiso 1 1 calc R U . . .
H00L H 1.031564 0.171845 0.390610 0.072 Uiso 1 1 calc R U . . .
C3H C 0.8449(11) 0.7210(10) 0.2216(9) 0.0722(18) Uani 1 1 d . U . . .
H3H1 H 0.923435 0.733292 0.221056 0.087 Uiso 1 1 calc R U . . .
H3H2 H 0.809147 0.787869 0.223091 0.087 Uiso 1 1 calc R U . . .
C00I C 0.9935(12) 0.1059(11) 0.2022(10) 0.0760(19) Uani 1 1 d . U . . .
C8J C 0.4940(12) 0.3150(11) 0.2111(10) 0.0751(19) Uani 1 1 d . U . . .
C4K C 0.8085(11) 0.6546(11) 0.1296(10) 0.0736(19) Uani 1 1 d . U . . .
C12L C 0.2924(12) 0.7493(11) 0.1365(10) 0.0752(19) Uani 1 1 d . U . . .
C00M C 0.9273(12) 0.1648(11) 0.2784(10) 0.0774(19) Uani 1 1 d . U . . .
H00M H 0.929499 0.237856 0.269702 0.093 Uiso 1 1 calc R U . . .
H00N H 0.851487 0.141163 0.266469 0.093 Uiso 1 1 calc R U . . .
C00N C 0.3368(12) 0.7058(11) 0.2235(10) 0.0775(19) Uani 1 1 d . U . . .
H00O H 0.302967 0.638074 0.224671 0.093 Uiso 1 1 calc R U . . .
H00P H 0.415175 0.695567 0.218027 0.093 Uiso 1 1 calc R U . . .
C5O C 0.6866(11) 0.6346(11) 0.1249(10) 0.082(2) Uani 1 1 d . U . . .
H5O1 H 0.668664 0.596603 0.177379 0.122 Uiso 1 1 calc R U . . .
H5O2 H 0.664492 0.594508 0.062841 0.122 Uiso 1 1 calc R U . . .
H5O3 H 0.648826 0.699839 0.131525 0.122 Uiso 1 1 calc R U . . .
C9 C 0.4233(12) 0.2800(11) 0.2838(10) 0.0777(19) Uani 1 1 d . U . . .
H9A H 0.350590 0.308254 0.273798 0.093 Uiso 1 1 calc R U . . .
H9B H 0.416376 0.204669 0.270396 0.093 Uiso 1 1 calc R U . . .
C6 C 0.8362(12) 0.7153(11) 0.0481(10) 0.084(2) Uani 1 1 d . U . . .
H6A H 0.795577 0.778953 0.053627 0.126 Uiso 1 1 calc R U . . .
H6B H 0.817245 0.674458 -0.014336 0.126 Uiso 1 1 calc R U . . .
H6C H 0.913548 0.731174 0.052953 0.126 Uiso 1 1 calc R U . . .
C1 C 0.9775(12) -0.0090(11) 0.2053(11) 0.086(2) Uani 1 1 d . U . . .
H1A H 1.001743 -0.047652 0.145819 0.129 Uiso 1 1 calc R U . . .
H1B H 0.900968 -0.023676 0.211150 0.129 Uiso 1 1 calc R U . . .
H1C H 1.019393 -0.028898 0.260819 0.129 Uiso 1 1 calc R U . . .
C7 C 0.8690(12) 0.5555(11) 0.1192(11) 0.086(2) Uani 1 1 d . U . . .
H7A H 0.946109 0.569583 0.133175 0.129 Uiso 1 1 calc R U . . .
H7B H 0.857149 0.520528 0.053183 0.129 Uiso 1 1 calc R U . . .
H7C H 0.843058 0.511909 0.164573 0.129 Uiso 1 1 calc R U . . .
C13 C 0.1691(12) 0.7566(12) 0.1393(11) 0.088(2) Uani 1 1 d . U . . .
H13A H 0.150549 0.812275 0.189014 0.132 Uiso 1 1 calc R U . . .
H13B H 0.139506 0.692044 0.154213 0.132 Uiso 1 1 calc R U . . .
H13C H 0.138605 0.770082 0.076361 0.132 Uiso 1 1 calc R U . . .
C2 C 1.1096(12) 0.1339(12) 0.2091(11) 0.092(2) Uani 1 1 d . U . . .
H2A H 1.118019 0.208050 0.226162 0.138 Uiso 1 1 calc R U . . .
H2B H 1.140639 0.112642 0.146858 0.138 Uiso 1 1 calc R U . . .
H2C H 1.146945 0.099567 0.258825 0.138 Uiso 1 1 calc R U . . .
C14 C 0.3104(13) 0.6666(12) 0.0528(11) 0.094(2) Uani 1 1 d . U . . .
H14A H 0.291797 0.692702 -0.008117 0.141 Uiso 1 1 calc R U . . .
H14B H 0.264813 0.607058 0.057725 0.141 Uiso 1 1 calc R U . . .
H14C H 0.386188 0.646711 0.054608 0.141 Uiso 1 1 calc R U . . .
C15 C 0.3455(13) 0.8417(12) 0.1217(11) 0.093(2) Uani 1 1 d . U . . .
H15A H 0.321932 0.898193 0.168193 0.140 Uiso 1 1 calc R U . . .
H15B H 0.327471 0.856162 0.056015 0.140 Uiso 1 1 calc R U . . .
H15C H 0.423601 0.833869 0.130618 0.140 Uiso 1 1 calc R U . . .
C10 C 0.6103(12) 0.2858(12) 0.2158(11) 0.092(2) Uani 1 1 d . U . . .
H10A H 0.645711 0.307714 0.161199 0.138 Uiso 1 1 calc R U . . .
H10B H 0.615662 0.211525 0.213040 0.138 Uiso 1 1 calc R U . . .
H10C H 0.645543 0.319102 0.276299 0.138 Uiso 1 1 calc R U . . .
C11 C 0.4754(13) 0.4207(12) 0.2040(11) 0.093(2) Uani 1 1 d . U . . .
H11A H 0.518339 0.463132 0.255121 0.140 Uiso 1 1 calc R U . . .
H11B H 0.398800 0.435281 0.210952 0.140 Uiso 1 1 calc R U . . .
H11C H 0.496155 0.435841 0.140968 0.140 Uiso 1 1 calc R U . . .
C16 C 0.9415(13) 0.1259(12) 0.1052(11) 0.095(2) Uani 1 1 d . U . . .
H16A H 0.934749 0.199646 0.104674 0.143 Uiso 1 1 calc R U . . .
H16B H 0.869868 0.093594 0.095704 0.143 Uiso 1 1 calc R U . . .
H16C H 0.986424 0.097189 0.053181 0.143 Uiso 1 1 calc R U . . .
C17 C 0.4442(13) 0.2641(13) 0.1156(11) 0.100(3) Uani 1 1 d . U . . .
H17A H 0.374350 0.233855 0.125731 0.149 Uiso 1 1 calc R U . . .
H17B H 0.491950 0.210492 0.087897 0.149 Uiso 1 1 calc R U . . .
H17C H 0.434038 0.315034 0.071333 0.149 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi01 Br0B 2.7076(12) . ?
Bi01 Br0A 2.7782(10) . ?
Bi01 Br06 2.7841(9) . ?
Bi01 Br05 2.9184(10) . ?
Bi01 Br07 3.0015(10) . ?
Bi01 Br07 3.0754(12) 2_566 ?
Bi02 Br0C 2.6995(13) . ?
Bi02 Br04 2.7749(10) . ?
Bi02 Br09 2.7862(10) . ?
Bi02 Br03 2.9298(10) . ?
Bi02 Br08 3.0014(10) . ?
Bi02 Br08 3.0951(12) 2_676 ?
N00D C3H 1.498(14) . ?
N00E C00N 1.496(15) . ?
N00F C9 1.473(15) . ?
N00G C00M 1.475(15) . ?
C3H C4K 1.504(18) . ?
C00I C2 1.484(19) . ?
C00I C00M 1.517(18) . ?
C00I C16 1.530(19) . ?
C00I C1 1.537(18) . ?
C8J C11 1.433(19) . ?
C8J C10 1.499(19) . ?
C8J C9 1.500(18) . ?
C8J C17 1.51(2) . ?
C4K C7 1.508(18) . ?
C4K C5O 1.534(18) . ?
C4K C6 1.536(18) . ?
C12L C15 1.431(18) . ?
C12L C00N 1.498(19) . ?
C12L C14 1.518(19) . ?
C12L C13 1.540(19) . ?

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
Br0B Bi01 Br0A 93.49(4) . . ?
Br0B Bi01 Br06 92.43(3) . . ?
Br0A Bi01 Br06 88.32(3) . . ?
Br0B Bi01 Br05 92.84(3) . . ?
Br0A Bi01 Br05 92.31(3) . . ?
Br06 Bi01 Br05 174.64(3) . . ?
Br0B Bi01 Br07 88.79(3) . . ?
Br0A Bi01 Br07 177.32(3) . . ?
Br06 Bi01 Br07 90.17(3) . . ?
Br05 Bi01 Br07 88.99(3) . . ?
Br0B Bi01 Br07 175.47(3) . 2_566 ?
Br0A Bi01 Br07 90.91(3) . 2_566 ?
Br06 Bi01 Br07 88.78(3) . 2_566 ?
Br05 Bi01 Br07 85.88(3) . 2_566 ?
Br07 Bi01 Br07 86.84(3) . 2_566 ?
Br0C Bi02 Br04 92.77(3) . . ?
Br0C Bi02 Br09 94.29(4) . . ?
Br04 Bi02 Br09 87.72(3) . . ?
Br0C Bi02 Br03 91.93(3) . . ?
Br04 Bi02 Br03 175.27(3) . . ?
Br09 Bi02 Br03 92.48(3) . . ?
Br0C Bi02 Br08 89.79(3) . . ?
Br04 Bi02 Br08 88.60(3) . . ?
Br09 Bi02 Br08 174.64(3) . . ?
Br03 Bi02 Br08 90.87(3) . . ?
Br0C Bi02 Br08 174.98(3) . 2_676 ?
Br04 Bi02 Br08 88.21(3) . 2_676 ?
Br09 Bi02 Br08 90.67(3) . 2_676 ?
Br03 Bi02 Br08 87.06(3) . 2_676 ?
Br08 Bi02 Br08 85.31(3) . 2_676 ?
Bi01 Br07 Bi01 93.16(3) . 2_566 ?
Bi02 Br08 Bi02 94.69(3) . 2_676 ?
N00D C3H C4K 114.9(11) . . ?
C2 C00I C00M 114.9(13) . . ?
C2 C00I C16 110.4(12) . . ?
C00M C00I C16 105.7(12) . . ?
C2 C00I C1 111.1(13) . . ?
C00M C00I C1 108.7(11) . . ?
C16 C00I C1 105.6(12) . . ?
C11 C8J C10 114.8(13) . . ?
C11 C8J C9 109.9(12) . . ?
C10 C8J C9 117.7(13) . . ?
C11 C8J C17 101.5(13) . . ?
C10 C8J C17 107.4(12) . . ?
C9 C8J C17 103.6(12) . . ?
C3H C4K C7 110.6(12) . . ?
C3H C4K C5O 111.2(11) . . ?
C7 C4K C5O 110.7(12) . . ?
C3H C4K C6 105.6(12) . . ?
C7 C4K C6 109.3(12) . . ?
C5O C4K C6 109.3(12) . . ?
C15 C12L C00N 113.3(13) . . ?
C15 C12L C14 109.6(12) . . ?
C00N C12L C14 104.4(12) . . ?
C15 C12L C13 114.6(13) . . ?
C00N C12L C13 109.6(12) . . ?
C14 C12L C13 104.4(12) . . ?
N00G C00M C00I 116.6(12) . . ?
N00E C00N C12L 113.5(11) . . ?
N00F C9 C8J 116.6(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9B Br08 0.99 3.03 3.835(14) 138.9 1_545 yes
C00N H00P Br03 0.99 2.99 3.635(15) 123.5 . yes
C00N H00O Br0B 0.99 3.01 3.982(15) 166.8 . yes
C00M H00M Br07 0.99 2.97 3.787(14) 141.0 1_655 yes
C3H H3H2 Br0C 0.99 3.04 4.009(14) 165.8 . yes
C3H H3H1 Br05 0.99 3.02 3.659(14) 123.3 1_655 yes
N00G H00L Br06 0.91 2.60 3.423(8) 150.2 1_655 yes
N00G H00K Br05 0.91 2.74 3.488(8) 140.0 2_666 yes
N00G H00K Br04 0.91 2.97 3.534(8) 122.0 1_545 yes
N00G H00J Br09 0.91 2.61 3.485(8) 162.8 1_545 yes
N00F H00I Br0A 0.91 2.71 3.514(8) 148.4 . yes
N00F H00H Br06 0.91 2.83 3.503(8) 131.7 . yes
N00F H00H Br03 0.91 2.81 3.496(9) 133.4 2_666 yes
N00F H00G Br04 0.91 2.55 3.438(8) 166.4 1_545 yes
N00E H00F Br05 0.91 2.44 3.340(8) 167.8 . yes
N00E H00E Br0A 0.91 2.99 3.585(8) 124.7 . yes
N00E H00E Br04 0.91 2.93 3.438(9) 116.8 2_676 yes
N00E H00E Br03 0.91 2.66 3.333(8) 131.2 . yes
N00E H00D Br08 0.91 2.64 3.463(8) 150.8 . yes
N00D H00C Br07 0.91 2.66 3.477(7) 150.0 1_655 yes
N00D H00B Br09 0.91 2.96 3.555(8) 124.9 . yes
N00D H00B Br06 0.91 2.93 3.478(8) 120.2 2_666 yes
N00D H00B Br05 0.91 2.67 3.326(7) 129.8 1_655 yes
N00D H00A Br03 0.91 2.45 3.344(7) 166.1 . yes

_refine_diff_density_max         1.802
_refine_diff_density_min         -2.071
_refine_diff_density_rms         0.250



####################################################################### 
# 
# 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_P-1
_database_code_depnum_ccdc_archive 'CCDC 2115543'
loop_
_audit_author_name
_audit_author_address
'Chang-Yuan Su'
;Southeast University
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H56 Ag Bi Br8 N4'
_chemical_formula_weight         1308.81

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4797(6)
_cell_length_b                   8.7683(6)
_cell_length_c                   13.9411(9)
_cell_angle_alpha                73.253(3)
_cell_angle_beta                 88.908(3)
_cell_angle_gamma                87.415(3)
_cell_volume                     991.56(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9746
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      25.71

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_F_000             614
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    13.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58003
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_av_R_equivalents  0.1416
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         30.725
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6152
_reflns_number_gt                3943
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1191P)²+25.7539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6152
_refine_ls_number_parameters     129
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.1097
_refine_ls_wR_factor_ref         0.3188
_refine_ls_wR_factor_gt          0.2828
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.914(4) 0.664(5) 0.269(2) 0.114(3) Uani 1 1 d . U . . .
H1A H 0.8481 0.7628 0.2613 0.136 Uiso 1 1 calc R U . . .
H1B H 0.8455 0.5723 0.2972 0.136 Uiso 1 1 calc R U . . .
Bi1 Bi 0.5000 0.5000 0.5000 0.0479(3) Uani 1 2 d S . P . .
Ag1 Ag 1.0000 1.0000 0.5000 0.0894(8) Uani 1 2 d S . P . .
Br1 Br 0.2638(4) 0.7082(4) 0.5441(2) 0.1158(13) Uani 1 1 d . . . . .
Br2 Br 0.2556(4) 0.2924(4) 0.4837(2) 0.0989(9) Uani 1 1 d . . . . .
Br3 Br 0.4577(2) 0.6663(3) 0.29467(15) 0.0696(5) Uani 1 1 d . . . . .
Br4 Br 0.9621(3) 0.9502(3) 0.68803(19) 0.0790(6) Uani 1 1 d . . . . .
N1 N 1.044(3) 0.658(3) 0.3421(18) 0.114(3) Uani 1 1 d . . . . .
H1C H 1.0319 0.5735 0.3974 0.170 Uiso 1 1 calc R U . . .
H1D H 1.0402 0.7497 0.3602 0.170 Uiso 1 1 calc R U . . .
H1E H 1.1388 0.6469 0.3126 0.170 Uiso 1 1 calc R U . . .
C2 C 0.978(4) 0.658(5) 0.165(2) 0.114(3) Uani 1 1 d . U . . .
N2 N 0.560(3) 0.968(3) 0.6572(17) 0.092(6) Uani 1 1 d . . . . .
H2A H 0.6484 0.9556 0.6953 0.138 Uiso 1 1 calc R U . . .
H2B H 0.5445 1.0730 0.6229 0.138 Uiso 1 1 calc R U . . .
H2C H 0.5724 0.9095 0.6132 0.138 Uiso 1 1 calc R U . . .
C3 C 1.073(4) 0.805(4) 0.118(2) 0.114(3) Uani 1 1 d . U . . .
H3A H 1.1613 0.8064 0.1622 0.170 Uiso 1 1 calc R U . . .
H3B H 1.0045 0.9007 0.1107 0.170 Uiso 1 1 calc R U . . .
H3C H 1.1131 0.8015 0.0527 0.170 Uiso 1 1 calc R U . . .
C6 C 0.477(4) 0.815(4) 0.8337(16) 0.114(3) Uani 1 1 d D U . . .
C7 C 0.407(5) 0.908(5) 0.7300(18) 0.148(10) Uani 1 1 d D U . . .
H7A H 0.3429 0.8379 0.7033 0.177 Uiso 1 1 calc R U . . .
H7B H 0.3391 1.0002 0.7355 0.177 Uiso 1 1 calc R U . . .
C8 C 0.569(4) 0.909(4) 0.883(2) 0.114(3) Uani 1 1 d . U . . .
H8A H 0.5483 0.8740 0.9557 0.170 Uiso 1 1 calc R U . . .
H8B H 0.5371 1.0224 0.8569 0.170 Uiso 1 1 calc R U . . .
H8C H 0.6815 0.8943 0.8706 0.170 Uiso 1 1 calc R U . . .
C4 C 1.067(7) 0.526(6) 0.165(4) 0.195(15) Uani 1 1 d . U . . .
H4A H 1.0365 0.4371 0.2224 0.292 Uiso 1 1 calc R U . . .
H4B H 1.1789 0.5459 0.1708 0.292 Uiso 1 1 calc R U . . .
H4C H 1.0507 0.4984 0.1029 0.292 Uiso 1 1 calc R U . . .
C5 C 0.839(6) 0.670(8) 0.101(4) 0.207(16) Uani 1 1 d . U . . .
H5A H 0.8438 0.5833 0.0699 0.311 Uiso 1 1 calc R U . . .
H5B H 0.8366 0.7729 0.0487 0.311 Uiso 1 1 calc R U . . .
H5C H 0.7427 0.6634 0.1421 0.311 Uiso 1 1 calc R U . . .
C9 C 0.327(5) 0.774(7) 0.901(4) 0.192(15) Uani 1 1 d . U . . .
H9A H 0.3448 0.6712 0.9514 0.287 Uiso 1 1 calc R U . . .
H9B H 0.2371 0.7678 0.8589 0.287 Uiso 1 1 calc R U . . .
H9C H 0.3040 0.8572 0.9338 0.287 Uiso 1 1 calc R U . . .
C10 C 0.574(4) 0.687(4) 0.835(2) 0.114(3) Uani 1 1 d . U . . .
H10A H 0.6824 0.7215 0.8194 0.170 Uiso 1 1 calc R U . . .
H10B H 0.5391 0.6376 0.7846 0.170 Uiso 1 1 calc R U . . .
H10C H 0.5709 0.6094 0.9014 0.170 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.50(4) . ?
C1 C2 1.56(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Bi1 Br1 2.827(2) 2_666 ?
Bi1 Br1 2.827(2) . ?
Bi1 Br3 2.8347(19) . ?
Bi1 Br3 2.8348(19) 2_666 ?
Bi1 Br2 2.873(2) 2_666 ?
Bi1 Br2 2.873(2) . ?
Ag1 Br4 2.547(3) 2_776 ?
Ag1 Br4 2.547(3) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N1 H1E 0.9100 . ?
C2 C4 1.35(5) . ?
C2 C5 1.47(5) . ?
C2 C3 1.52(5) . ?
N2 C7 1.64(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 C10 1.36(4) . ?
C6 C8 1.47(4) . ?
C6 C9 1.56(5) . ?
C6 C7 1.5561(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
N1 C1 C2 112(3) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
Br1 Bi1 Br1 180.0 2_666 . ?
Br1 Bi1 Br3 92.26(7) 2_666 . ?
Br1 Bi1 Br3 87.74(7) . . ?
Br1 Bi1 Br3 87.74(7) 2_666 2_666 ?
Br1 Bi1 Br3 92.26(7) . 2_666 ?
Br3 Bi1 Br3 180.00(8) . 2_666 ?
Br1 Bi1 Br2 88.43(11) 2_666 2_666 ?
Br1 Bi1 Br2 91.57(11) . 2_666 ?
Br3 Bi1 Br2 91.07(7) . 2_666 ?
Br3 Bi1 Br2 88.93(7) 2_666 2_666 ?
Br1 Bi1 Br2 91.57(11) 2_666 . ?
Br1 Bi1 Br2 88.43(11) . . ?
Br3 Bi1 Br2 88.93(7) . . ?
Br3 Bi1 Br2 91.07(7) 2_666 . ?
Br2 Bi1 Br2 180.0 2_666 . ?
Br4 Ag1 Br4 180.0 2_776 . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C4 C2 C5 110(4) . . ?
C4 C2 C3 109(4) . . ?
C5 C2 C3 107(3) . . ?
C4 C2 C1 115(4) . . ?
C5 C2 C1 106(3) . . ?
C3 C2 C1 109(3) . . ?
C7 N2 H2A 109.5 . . ?
C7 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C7 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C10 C6 C8 104(3) . . ?
C10 C6 C9 114(3) . . ?
C8 C6 C9 104(3) . . ?
C10 C6 C7 116(3) . . ?
C8 C6 C7 116(3) . . ?
C9 C6 C7 102(3) . . ?
N2 C7 C6 105(2) . . ?
N2 C7 H7A 110.7 . . ?
C6 C7 H7A 110.7 . . ?
N2 C7 H7B 110.7 . . ?
C6 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 C4 60(5) . . . . ?
N1 C1 C2 C5 -178(4) . . . . ?
N1 C1 C2 C3 -63(4) . . . . ?
C10 C6 C7 N2 -60(4) . . . . ?
C8 C6 C7 N2 63(4) . . . . ?
C9 C6 C7 N2 176(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7A Br1 0.99 2.87 3.77(4) 150.7 .
N2 H2C Br2 0.91 2.86 3.70(2) 154.4 2_666
N2 H2B Br3 0.91 2.84 3.45(2) 126.1 2_676
N2 H2B Br1 0.91 3.05 3.71(2) 131.2 2_676
N2 H2A Br4 0.91 2.66 3.43(2) 143.6 .
N1 H1E Br3 0.91 2.72 3.56(3) 153.6 1_655
N1 H1D Br4 0.91 2.52 3.34(3) 149.7 2_776
N1 H1D Br2 0.91 3.25 3.58(3) 103.8 2_666
N1 H1D Br1 0.91 3.14 3.55(3) 109.2 1_655
N1 H1C Br2 0.91 3.01 3.65(3) 129.0 1_655
C1 H1B Br1 0.99 2.97 3.88(4) 154.2 2_666

_refine_diff_density_max         4.354
_refine_diff_density_min         -4.516
_refine_diff_density_rms         0.332


# start Validation Reply Form
_vrf_PLAT342_P-1                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0525 Ang.  
RESPONSE: This problem has not been eliminated after many tests, and it does not 
affect the judgment of molecular configuration.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_SCY_AgBiBr_375K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2115544'
loop_
_audit_author_name
_audit_author_address
'Chang-Yuan Su'
;Southeast University
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 Ag Bi Br8 N8'
_chemical_formula_weight         1308.41

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.774(10)
_cell_length_b                   27.47(3)
_cell_length_c                   8.771(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2114(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    375(2)
_cell_measurement_reflns_used    2256
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      17.70

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    12.201
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      375(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10541
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.322
_diffrn_reflns_theta_max         20.247
_diffrn_reflns_theta_full        20.247
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             616
_reflns_number_gt                568
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²+280.4476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         616
_refine_ls_number_parameters     59
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.1110
_refine_ls_wR_factor_ref         0.3235
_refine_ls_wR_factor_gt          0.3167
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.003

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
Ag1 Ag 0.000000 0.500000 0.000000 0.180(6) Uani 1 8 d S T P . .
Bi1 Bi 0.500000 0.500000 0.500000 0.0784(17) Uani 1 8 d S T P . .
Br1 Br 0.000000 0.5924(5) 0.000000 0.190(6) Uani 1 4 d S T P . .
Br2 Br 0.500000 0.6025(5) 0.500000 0.237(9) Uani 1 4 d S T P . .
Br3 Br 0.2698(13) 0.500000 0.2678(13) 0.228(6) Uani 1 2 d S T P . .
C1 C 0.500000 0.5967(6) 1.000000 0.458(8) Uani 1 4 d DS TU P . .
C2 C 0.500000 0.6514(6) 1.000000 0.458(9) Uani 1 4 d DS TU P . .
C3 C 0.60001(6) 0.6820(6) 0.8998(4) 0.458(9) Uani 0.75 1 d D U P . .
N1 N 0.3425(2) 0.5755(6) 1.000000 0.458(8) Uani 1 2 d DS TU P . .
C4 C 0.000000 0.5957(6) 0.500000 0.458(8) Uani 1 4 d DS TU P . .
C5 C 0.000000 0.6503(6) 0.500000 0.458(9) Uani 1 4 d DS TU P . .
C6 C 0.1002(4) 0.6809(6) 0.60004(6) 0.458(9) Uani 0.75 1 d D U P . .
N2 N 0.000000 0.5744(6) 0.6575(2) 0.458(8) Uani 1 2 d DS 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
Ag1 Br1 2.538(13) 9_565 ?
Ag1 Br1 2.538(13) . ?
Ag1 Br3 3.335(9) . ?
Bi1 Br2 2.816(13) 9_666 ?
Bi1 Br2 2.816(13) . ?
Bi1 Br3 2.868(9) . ?
Bi1 Br3 2.868(9) 9_666 ?
Bi1 Br3 2.868(9) 10_556 ?
Bi1 Br3 2.868(9) 2_665 ?
C1 N1 1.4999(18) 3_657 ?
C1 N1 1.5000(18) . ?
C1 C2 1.5000(19) . ?
C2 C3 1.5000(14) 12_655 ?
C2 C3 1.5000(14) . ?
C2 C3 1.5000(14) 10_557 ?
C2 C3 1.5000(14) 3_657 ?
C3 C3 1.755(2) 12_655 ?
C3 C3 1.758(8) 10_557 ?
C4 N2 1.4999(17) 10_556 ?
C4 N2 1.5000(17) . ?
C4 C5 1.5000(19) . ?
C5 C6 1.5000(14) . ?
C5 C6 1.5000(14) 10_556 ?
C5 C6 1.5000(14) 12 ?
C5 C6 1.5000(14) 3_556 ?
C6 C6 1.755(2) 10_556 ?
C6 C6 1.758(8) 12 ?

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 Ag1 Br1 180.0 9_565 . ?
Br1 Ag1 Br3 90.000(1) 9_565 . ?
Br1 Ag1 Br3 90.000(1) . . ?
Br2 Bi1 Br2 180.0 9_666 . ?
Br2 Bi1 Br3 90.000(1) 9_666 . ?
Br2 Bi1 Br3 90.000(1) . . ?
Br2 Bi1 Br3 90.000(1) 9_666 9_666 ?
Br2 Bi1 Br3 90.000(2) . 9_666 ?
Br3 Bi1 Br3 180.0 . 9_666 ?
Br2 Bi1 Br3 90.000(3) 9_666 10_556 ?
Br2 Bi1 Br3 90.000(1) . 10_556 ?
Br3 Bi1 Br3 90.5(6) . 10_556 ?
Br3 Bi1 Br3 89.5(5) 9_666 10_556 ?
Br2 Bi1 Br3 90.000(1) 9_666 2_665 ?
Br2 Bi1 Br3 90.000(3) . 2_665 ?
Br3 Bi1 Br3 89.5(5) . 2_665 ?
Br3 Bi1 Br3 90.5(6) 9_666 2_665 ?
Br3 Bi1 Br3 180.0 10_556 2_665 ?
Bi1 Br3 Ag1 179.5(5) . . ?
N1 C1 N1 134.2(2) 3_657 . ?
N1 C1 C2 112.89(12) 3_657 . ?
N1 C1 C2 112.89(12) . . ?
C3 C2 C3 71.61(11) 12_655 . ?
C3 C2 C1 124.10(14) 12_655 . ?
C3 C2 C1 124.10(14) . . ?
C3 C2 C3 111.8(3) 12_655 10_557 ?
C3 C2 C3 71.8(3) . 10_557 ?
C1 C2 C3 124.10(14) . 10_557 ?
C3 C2 C3 71.8(3) 12_655 3_657 ?
C3 C2 C3 111.8(3) . 3_657 ?
C1 C2 C3 124.10(14) . 3_657 ?
C3 C2 C3 71.61(11) 10_557 3_657 ?
C2 C3 C3 54.20(5) . 12_655 ?
C2 C3 C3 54.12(16) . 10_557 ?
C3 C3 C3 90.001(1) 12_655 10_557 ?
N2 C4 N2 134.2(2) 10_556 . ?
N2 C4 C5 112.89(12) 10_556 . ?
N2 C4 C5 112.89(12) . . ?
C6 C5 C6 71.61(11) . 10_556 ?
C6 C5 C4 124.09(14) . . ?
C6 C5 C4 124.09(14) 10_556 . ?
C6 C5 C6 71.8(3) . 12 ?
C6 C5 C6 111.8(3) 10_556 12 ?
C4 C5 C6 124.10(14) . 12 ?
C6 C5 C6 111.8(3) . 3_556 ?
C6 C5 C6 71.8(3) 10_556 3_556 ?
C4 C5 C6 124.10(14) . 3_556 ?
C6 C5 C6 71.60(10) 12 3_556 ?
C5 C6 C6 54.20(5) . 10_556 ?
C5 C6 C6 54.12(16) . 12 ?
C6 C6 C6 90.000(2) 10_556 12 ?

_refine_diff_density_max         1.836
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.246


# start Validation Reply Form
_vrf_THETM01_mo_SCY_AgBiBr_375K_0m_a 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The resolution caused by high temperature is insufficient, 
which has not been solved by many tests.
;
_vrf_PLAT242_mo_SCY_AgBiBr_375K_0m_a 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Bi1 Check 
RESPONSE: This problem is caused by the high temperature of 375 K.
;
_vrf_PLAT260_mo_SCY_AgBiBr_375K_0m_a 
;
PROBLEM: Large Average Ueq of Residue Including        N1      0.458 Check 
RESPONSE: This problem is caused by the high temperature of 375 K.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_mo_SCY_201126_1_310K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2115542'
loop_
_audit_author_name
_audit_author_address
'Chang-Yuan Su'
;Southeast University
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H69 Br9 N5 Pb2'
_chemical_formula_weight         1573.42

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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.996(2)
_cell_length_b                   13.422(2)
_cell_length_c                   17.477(3)
_cell_angle_alpha                72.658(4)
_cell_angle_beta                 70.158(4)
_cell_angle_gamma                77.179(4)
_cell_volume                     2503.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    310(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      29.31

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_F_000             1466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    13.918
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3146
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      310(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            166809
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_av_R_equivalents  0.1541
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.821
_diffrn_reflns_theta_max         29.678
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14048
_reflns_number_gt                8122
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+21.2693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14048
_refine_ls_number_parameters     486
_refine_ls_number_restraints     3615
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1824
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.04430(10) 0.61874(10) 0.35436(8) 0.0604(3) Uani 1 1 d . . . . .
Br2 Br 0.57663(10) 0.60914(11) 0.29404(9) 0.0687(3) Uani 1 1 d . . . . .
Br3 Br 0.91926(14) 0.74514(11) 0.13749(8) 0.0743(4) Uani 1 1 d . . . . .
Br4 Br 0.93690(13) 0.42461(10) 0.25767(9) 0.0696(3) Uani 1 1 d . . . . .
Br5 Br 0.32067(14) 0.74410(11) 0.14586(8) 0.0743(4) Uani 1 1 d . . . . .
Br6 Br 0.71755(14) 0.50340(11) 0.49639(8) 0.0780(4) Uani 1 1 d . . . . .
Br7 Br 0.35487(14) 0.42399(11) 0.24821(9) 0.0769(4) Uani 1 1 d . . . . .
Br8 Br 0.71223(15) 0.83736(12) 0.35122(10) 0.0831(4) Uani 1 1 d . . . . .
Br9 Br 0.25917(15) 0.82392(13) 0.36470(10) 0.0833(4) Uani 1 1 d . . . . .
Pb1 Pb 0.81649(3) 0.62210(3) 0.30847(2) 0.04545(12) Uani 1 1 d . . . . .
Pb2 Pb 0.31620(3) 0.61042(3) 0.31079(2) 0.05076(13) Uani 1 1 d . . . . .
C1 C 0.3698(18) 0.7846(16) 0.6049(12) 0.109(2) Uani 1 1 d . U . . .
C2 C 0.2437(17) 0.8079(15) 0.5938(12) 0.118(3) Uani 1 1 d . U . . .
H2A H 0.250273 0.820911 0.535453 0.177 Uiso 1 1 calc R U . . .
H2B H 0.200781 0.868794 0.614090 0.177 Uiso 1 1 calc R U . . .
H2C H 0.201594 0.748436 0.624920 0.177 Uiso 1 1 calc R U . . .
C3 C 0.4389(19) 0.6914(15) 0.5764(12) 0.114(2) Uani 1 1 d . U . . .
H3A H 0.397427 0.631645 0.610987 0.137 Uiso 1 1 calc R U . . .
H3B H 0.515296 0.679581 0.587513 0.137 Uiso 1 1 calc R U . . .
C4 C 0.3511(19) 0.7585(16) 0.6984(11) 0.122(3) Uani 1 1 d . U . . .
H4A H 0.352724 0.683753 0.720651 0.182 Uiso 1 1 calc R U . . .
H4B H 0.275142 0.793685 0.724876 0.182 Uiso 1 1 calc R U . . .
H4C H 0.413669 0.781399 0.708921 0.182 Uiso 1 1 calc R U . . .
C5 C 0.4225(18) 0.8854(15) 0.5513(12) 0.120(3) Uani 1 1 d . U . . .
H5A H 0.501407 0.881055 0.555292 0.179 Uiso 1 1 calc R U . . .
H5B H 0.372618 0.944671 0.570977 0.179 Uiso 1 1 calc R U . . .
H5C H 0.426698 0.893875 0.493913 0.179 Uiso 1 1 calc R U . . .
N1 N 0.4628(12) 0.6908(11) 0.4889(8) 0.099(4) Uani 1 1 d . . . . .
H1A H 0.487680 0.751293 0.455843 0.149 Uiso 1 1 calc R U . . .
H1B H 0.396191 0.683244 0.480678 0.149 Uiso 1 1 calc R U . . .
H1C H 0.519189 0.637547 0.476712 0.149 Uiso 1 1 calc R U . . .
C6 C 0.1336(18) 0.1748(16) 0.4363(12) 0.109(2) Uani 1 1 d . U . . .
C7 C 0.1009(18) 0.1622(15) 0.3679(12) 0.114(3) Uani 1 1 d . U . . .
H7A H 0.135891 0.094121 0.357377 0.171 Uiso 1 1 calc R U . . .
H7B H 0.129687 0.215899 0.318435 0.171 Uiso 1 1 calc R U . . .
H7C H 0.015444 0.168164 0.382190 0.171 Uiso 1 1 calc R U . . .
C8 C 0.2711(17) 0.1536(15) 0.4199(12) 0.116(3) Uani 1 1 d . U . . .
H8A H 0.297328 0.079259 0.427428 0.174 Uiso 1 1 calc R U . . .
H8B H 0.291785 0.178776 0.458677 0.174 Uiso 1 1 calc R U . . .
H8C H 0.309462 0.189547 0.363609 0.174 Uiso 1 1 calc R U . . .
C9 C 0.0809(19) 0.1034(15) 0.5156(12) 0.122(3) Uani 1 1 d . U . . .
H9A H -0.001355 0.130441 0.537933 0.182 Uiso 1 1 calc R U . . .
H9B H 0.123731 0.097635 0.554614 0.182 Uiso 1 1 calc R U . . .
H9C H 0.085693 0.035244 0.506702 0.182 Uiso 1 1 calc R U . . .
C10 C 0.1043(18) 0.2916(15) 0.4450(12) 0.114(2) Uani 1 1 d . U . . .
H10A H 0.120437 0.292711 0.495479 0.136 Uiso 1 1 calc R U . . .
H10B H 0.159099 0.333046 0.397884 0.136 Uiso 1 1 calc R U . . .
N2 N -0.0088(19) 0.3400(13) 0.4484(12) 0.166(9) Uani 1 1 d . . . . .
H2D H -0.026714 0.336801 0.403818 0.250 Uiso 1 1 calc R U . . .
H2E H -0.013933 0.407124 0.448581 0.250 Uiso 1 1 calc R U . . .
H2F H -0.059794 0.307880 0.494880 0.250 Uiso 1 1 calc R U . . .
C11 C 0.0364(18) 0.0582(15) 0.1468(12) 0.108(2) Uani 1 1 d . U . . .
C12 C 0.0366(19) -0.0168(15) 0.2283(12) 0.113(2) Uani 1 1 d . U . . .
H12A H 0.104378 -0.008246 0.242949 0.136 Uiso 1 1 calc R U . . .
H12B H -0.035038 0.004140 0.270179 0.136 Uiso 1 1 calc R U . . .
C13 C -0.0852(18) 0.0623(16) 0.1317(12) 0.119(3) Uani 1 1 d . U . . .
H13A H -0.090580 -0.004849 0.125188 0.179 Uiso 1 1 calc R U . . .
H13B H -0.090611 0.115626 0.081918 0.179 Uiso 1 1 calc R U . . .
H13C H -0.149420 0.078567 0.178863 0.179 Uiso 1 1 calc R U . . .
C14 C 0.1253(18) 0.0216(15) 0.0720(12) 0.122(3) Uani 1 1 d . U . . .
H14A H 0.204318 0.030785 0.068061 0.183 Uiso 1 1 calc R U . . .
H14B H 0.105597 0.062287 0.021832 0.183 Uiso 1 1 calc R U . . .
H14C H 0.122254 -0.051510 0.078821 0.183 Uiso 1 1 calc R U . . .
C15 C 0.0366(19) 0.1695(15) 0.1482(12) 0.120(3) Uani 1 1 d . U . . .
H15A H -0.024179 0.185915 0.196782 0.181 Uiso 1 1 calc R U . . .
H15B H 0.020781 0.216845 0.098527 0.181 Uiso 1 1 calc R U . . .
H15C H 0.113311 0.176956 0.150069 0.181 Uiso 1 1 calc R U . . .
N3 N 0.0416(12) -0.1281(9) 0.2355(8) 0.089(4) Uani 1 1 d . . . . .
H3C H -0.017311 -0.137622 0.219342 0.133 Uiso 1 1 calc R U . . .
H3D H 0.033509 -0.163485 0.288568 0.133 Uiso 1 1 calc R U . . .
H3E H 0.111616 -0.151461 0.203002 0.133 Uiso 1 1 calc R U . . .
C16 C 0.2303(16) 0.4943(15) -0.0857(8) 0.118(3) Uani 0.523(10) 1 d D U P A 1
H16A H 0.203651 0.426337 -0.066939 0.177 Uiso 0.523(10) 1 calc R U P A 1
H16B H 0.167679 0.547275 -0.100395 0.177 Uiso 0.523(10) 1 calc R U P A 1
H16C H 0.299519 0.495149 -0.133847 0.177 Uiso 0.523(10) 1 calc R U P A 1
C17 C 0.3639(13) 0.4315(12) 0.0092(11) 0.119(3) Uani 0.523(10) 1 d D U P A 1
H17A H 0.384035 0.445570 0.053314 0.179 Uiso 0.523(10) 1 calc R U P A 1
H17B H 0.337237 0.363542 0.027963 0.179 Uiso 0.523(10) 1 calc R U P A 1
H17C H 0.433102 0.432358 -0.038946 0.179 Uiso 0.523(10) 1 calc R U P A 1
C18 C 0.3059(16) 0.6267(9) -0.0448(12) 0.119(3) Uani 0.523(10) 1 d D U P A 1
H18A H 0.325980 0.640738 -0.000679 0.179 Uiso 0.523(10) 1 calc R U P A 1
H18B H 0.375045 0.627522 -0.092938 0.179 Uiso 0.523(10) 1 calc R U P A 1
H18C H 0.243205 0.679647 -0.059485 0.179 Uiso 0.523(10) 1 calc R U P A 1
C19 C 0.2628(9) 0.5170(8) -0.0145(6) 0.113(2) Uani 0.523(10) 1 d D U P A 1
C20 C 0.1511(12) 0.5156(15) 0.0632(7) 0.115(2) Uani 0.523(10) 1 d D U P A 1
H20A H 0.085450 0.564333 0.047039 0.138 Uiso 0.523(10) 1 calc R U P A 1
H20B H 0.127358 0.445613 0.084325 0.138 Uiso 0.523(10) 1 calc R U P A 1
N4 N 0.176(3) 0.546(3) 0.1310(15) 0.098(17) Uani 0.523(10) 1 d D . P A 1
H4D H 0.111208 0.544589 0.174978 0.147 Uiso 0.523(10) 1 calc R U P A 1
H4E H 0.235930 0.500629 0.146468 0.147 Uiso 0.523(10) 1 calc R U P A 1
H4F H 0.197131 0.610542 0.111948 0.147 Uiso 0.523(10) 1 calc R U P A 1
C16' C 0.3525(13) 0.4938(16) -0.0831(8) 0.119(3) Uani 0.477(10) 1 d D U P A 2
H16D H 0.407041 0.435726 -0.063379 0.179 Uiso 0.477(10) 1 calc R U P A 2
H16E H 0.332212 0.480221 -0.127349 0.179 Uiso 0.477(10) 1 calc R U P A 2
H16F H 0.389467 0.556998 -0.103930 0.179 Uiso 0.477(10) 1 calc R U P A 2
C17' C 0.1779(16) 0.4056(10) 0.0236(13) 0.118(3) Uani 0.477(10) 1 d D U P A 2
H17D H 0.106618 0.414127 0.068893 0.178 Uiso 0.477(10) 1 calc R U P A 2
H17E H 0.157577 0.392011 -0.020647 0.178 Uiso 0.477(10) 1 calc R U P A 2
H17F H 0.232405 0.347514 0.043323 0.178 Uiso 0.477(10) 1 calc R U P A 2
C18' C 0.1495(14) 0.6013(11) -0.0419(12) 0.118(3) Uani 0.477(10) 1 d D U P A 2
H18D H 0.078259 0.609832 0.003459 0.177 Uiso 0.477(10) 1 calc R U P A 2
H18E H 0.186470 0.664496 -0.062663 0.177 Uiso 0.477(10) 1 calc R U P A 2
H18F H 0.129214 0.587719 -0.086082 0.177 Uiso 0.477(10) 1 calc R U P A 2
C19' C 0.2375(10) 0.5076(9) -0.0100(7) 0.113(2) Uani 0.477(10) 1 d D U P A 2
C20' C 0.2703(15) 0.5295(15) 0.0614(8) 0.115(2) Uani 0.477(10) 1 d D U P A 2
H20C H 0.318069 0.466945 0.084688 0.139 Uiso 0.477(10) 1 calc R U P A 2
H20D H 0.319965 0.585662 0.037132 0.139 Uiso 0.477(10) 1 calc R U P A 2
N4' N 0.1671(16) 0.560(3) 0.1318(14) 0.062(12) Uani 0.477(10) 1 d D . P A 2
H4'A H 0.194683 0.570535 0.169517 0.093 Uiso 0.477(10) 1 calc R U P A 2
H4'B H 0.123599 0.618233 0.111770 0.093 Uiso 0.477(10) 1 calc R U P A 2
H4'C H 0.121836 0.507868 0.155980 0.093 Uiso 0.477(10) 1 calc R U P A 2
C21 C 0.5328(10) 0.0555(8) 0.1393(6) 0.113(2) Uani 0.452(11) 1 d D U P B 1
C22 C 0.4850(17) 0.1208(14) 0.0647(8) 0.120(3) Uani 0.452(11) 1 d D U P B 1
H22A H 0.540315 0.106626 0.013385 0.180 Uiso 0.452(11) 1 calc R U P B 1
H22B H 0.408715 0.101841 0.072243 0.180 Uiso 0.452(11) 1 calc R U P B 1
H22C H 0.476463 0.194481 0.062119 0.180 Uiso 0.452(11) 1 calc R U P B 1
C23 C 0.4436(15) 0.0784(13) 0.2220(8) 0.120(3) Uani 0.452(11) 1 d D U P B 1
H23A H 0.367246 0.059462 0.229627 0.179 Uiso 0.452(11) 1 calc R U P B 1
H23B H 0.473149 0.037987 0.268289 0.179 Uiso 0.452(11) 1 calc R U P B 1
H23C H 0.434997 0.152100 0.219505 0.179 Uiso 0.452(11) 1 calc R U P B 1
C24 C 0.6559(12) 0.0862(16) 0.1271(14) 0.118(3) Uani 0.452(11) 1 d D U P B 1
H24A H 0.711209 0.071971 0.075772 0.177 Uiso 0.452(11) 1 calc R U P B 1
H24B H 0.647371 0.159824 0.124510 0.177 Uiso 0.452(11) 1 calc R U P B 1
H24C H 0.685523 0.045710 0.173294 0.177 Uiso 0.452(11) 1 calc R U P B 1
C25 C 0.547(2) -0.0633(9) 0.1434(10) 0.115(2) Uani 0.452(11) 1 d D U P B 1
H25A H 0.489040 -0.075148 0.120291 0.138 Uiso 0.452(11) 1 calc R U P B 1
H25B H 0.626066 -0.085017 0.109475 0.138 Uiso 0.452(11) 1 calc R U P B 1
N5 N 0.528(6) -0.1288(11) 0.2318(12) 0.115(2) Uani 0.452(11) 1 d D . P B 1
H5D H 0.536020 -0.196472 0.232179 0.173 Uiso 0.452(11) 1 calc R U P B 1
H5E H 0.581117 -0.118874 0.252759 0.173 Uiso 0.452(11) 1 calc R U P B 1
H5F H 0.454209 -0.109734 0.262777 0.173 Uiso 0.452(11) 1 calc R U P B 1
C21' C 0.5137(10) 0.0752(8) 0.1433(6) 0.112(2) Uani 0.548(11) 1 d D U P B 2
C22' C 0.3900(11) 0.0571(16) 0.1444(12) 0.120(3) Uani 0.548(11) 1 d D U P B 2
H22D H 0.391074 -0.016055 0.148613 0.179 Uiso 0.548(11) 1 calc R U P B 2
H22E H 0.329591 0.077381 0.191647 0.179 Uiso 0.548(11) 1 calc R U P B 2
H22F H 0.372717 0.098755 0.093591 0.179 Uiso 0.548(11) 1 calc R U P B 2
C23' C 0.5120(19) 0.1932(8) 0.1365(12) 0.120(3) Uani 0.548(11) 1 d D U P B 2
H23D H 0.494729 0.234901 0.085697 0.179 Uiso 0.548(11) 1 calc R U P B 2
H23E H 0.451600 0.213527 0.183752 0.179 Uiso 0.548(11) 1 calc R U P B 2
H23F H 0.588690 0.204460 0.135829 0.179 Uiso 0.548(11) 1 calc R U P B 2
C24' C 0.6112(13) 0.0425(15) 0.0670(8) 0.120(3) Uani 0.548(11) 1 d D U P B 2
H24D H 0.612309 -0.030688 0.071270 0.181 Uiso 0.548(11) 1 calc R U P B 2
H24E H 0.593942 0.084122 0.016249 0.181 Uiso 0.548(11) 1 calc R U P B 2
H24F H 0.687913 0.053682 0.066374 0.181 Uiso 0.548(11) 1 calc R U P B 2
C25' C 0.5417(17) 0.0080(10) 0.2253(7) 0.116(2) Uani 0.548(11) 1 d D U P B 2
N5' N 0.537(4) -0.1031(12) 0.2262(17) 0.122(11) Uani 0.548(11) 1 d D . P B 2
H5'A H 0.552244 -0.146630 0.272112 0.184 Uiso 0.548(11) 1 calc R U P B 2
H5'B H 0.464384 -0.108645 0.226031 0.184 Uiso 0.548(11) 1 calc R U P B 2
H5'C H 0.591177 -0.120047 0.180981 0.184 Uiso 0.548(11) 1 calc R U P B 2


_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 Pb2 3.0715(12) . ?
Br1 Pb1 3.0862(12) 1_455 ?
Br2 Pb1 3.0189(12) . ?
Br2 Pb2 3.0338(12) . ?
Br3 Pb1 2.9389(13) . ?
Br4 Pb1 2.9554(14) . ?
Br5 Pb2 2.8957(13) . ?
Br6 Pb1 3.1315(13) . ?
Br6 Pb2 3.1833(14) 2_666 ?
Br7 Pb2 2.9059(15) . ?
Br8 Pb1 3.0852(15) . ?
Br9 Pb2 3.1416(16) . ?
C1 C3 1.46(2) . ?
C1 C4 1.51(2) . ?
C1 C5 1.53(2) . ?
C1 C2 1.54(3) . ?
C3 N1 1.46(2) . ?
C6 C7 1.44(2) . ?
C6 C9 1.46(2) . ?
C6 C8 1.55(3) . ?
C6 C10 1.57(3) . ?
C10 N2 1.36(2) . ?
C11 C12 1.48(2) . ?
C11 C15 1.50(2) . ?
C11 C14 1.51(2) . ?
C11 C13 1.55(3) . ?
C12 N3 1.45(2) . ?
C16 C19 1.5492(9) . ?
C17 C19 1.5493(9) . ?
C18 C19 1.5492(9) . ?
C19 C20 1.5492(9) . ?
C20 N4 1.5000(10) . ?
C16' C19' 1.5492(9) . ?
C17' C19' 1.5493(9) . ?
C18' C19' 1.5492(9) . ?
C19' C20' 1.5492(9) . ?
C20' N4' 1.5000(10) . ?
C21 C23 1.5492(9) . ?
C21 C24 1.5492(9) . ?
C21 C22 1.5493(9) . ?
C21 C25 1.5493(9) . ?
C25 N5 1.4999(10) . ?
C21' C23' 1.5492(9) . ?
C21' C25' 1.5492(9) . ?
C21' C24' 1.5492(9) . ?
C21' C22' 1.5493(9) . ?
C25' N5' 1.5001(10) . ?

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
Pb2 Br1 Pb1 152.03(5) . 1_455 ?
Pb1 Br2 Pb2 168.88(6) . . ?
Pb1 Br6 Pb2 164.86(6) . 2_666 ?
Br3 Pb1 Br4 90.34(4) . . ?
Br3 Pb1 Br2 98.68(4) . . ?
Br4 Pb1 Br2 95.44(4) . . ?
Br3 Pb1 Br8 85.54(4) . . ?
Br4 Pb1 Br8 174.65(4) . . ?
Br2 Pb1 Br8 88.57(4) . . ?
Br3 Pb1 Br1 90.72(4) . 1_655 ?
Br4 Pb1 Br1 85.72(4) . 1_655 ?
Br2 Pb1 Br1 170.51(4) . 1_655 ?
Br8 Pb1 Br1 90.91(4) . 1_655 ?
Br3 Pb1 Br6 174.77(4) . . ?
Br4 Pb1 Br6 92.63(4) . . ?
Br2 Pb1 Br6 85.33(4) . . ?
Br8 Pb1 Br6 91.22(4) . . ?
Br1 Pb1 Br6 85.21(4) 1_655 . ?
Br5 Pb2 Br7 90.45(4) . . ?
Br5 Pb2 Br2 96.40(4) . . ?
Br7 Pb2 Br2 95.90(4) . . ?
Br5 Pb2 Br1 89.68(4) . . ?
Br7 Pb2 Br1 90.49(4) . . ?
Br2 Pb2 Br1 171.13(4) . . ?
Br5 Pb2 Br9 84.45(5) . . ?
Br7 Pb2 Br9 173.93(4) . . ?
Br2 Pb2 Br9 87.96(4) . . ?
Br1 Pb2 Br9 86.20(4) . . ?
Br5 Pb2 Br6 170.20(4) . 2_666 ?
Br7 Pb2 Br6 98.19(4) . 2_666 ?
Br2 Pb2 Br6 87.35(4) . 2_666 ?
Br1 Pb2 Br6 85.65(4) . 2_666 ?
Br9 Pb2 Br6 86.64(4) . 2_666 ?
C3 C1 C4 106.4(16) . . ?
C3 C1 C5 112.5(17) . . ?
C4 C1 C5 118.0(17) . . ?
C3 C1 C2 112.0(17) . . ?
C4 C1 C2 105.8(17) . . ?
C5 C1 C2 102.0(16) . . ?
C1 C3 N1 118.7(16) . . ?
C7 C6 C9 112.4(18) . . ?
C7 C6 C8 111.2(16) . . ?
C9 C6 C8 107.4(16) . . ?
C7 C6 C10 112.8(17) . . ?
C9 C6 C10 110.6(16) . . ?
C8 C6 C10 101.8(16) . . ?
N2 C10 C6 116.8(18) . . ?
C12 C11 C15 112.2(16) . . ?
C12 C11 C14 113.9(17) . . ?
C15 C11 C14 115.7(17) . . ?
C12 C11 C13 108.0(17) . . ?
C15 C11 C13 103.4(16) . . ?
C14 C11 C13 102.3(15) . . ?
N3 C12 C11 118.5(16) . . ?
C16 C19 C18 109.47(8) . . ?
C16 C19 C20 109.47(8) . . ?
C18 C19 C20 109.47(8) . . ?
C16 C19 C17 109.47(8) . . ?
C18 C19 C17 109.47(8) . . ?
C20 C19 C17 109.47(8) . . ?
N4 C20 C19 111.0(13) . . ?
C16' C19' C18' 109.47(8) . . ?
C16' C19' C20' 109.48(8) . . ?
C18' C19' C20' 109.47(8) . . ?
C16' C19' C17' 109.47(8) . . ?
C18' C19' C17' 109.47(8) . . ?
C20' C19' C17' 109.47(8) . . ?
N4' C20' C19' 116.1(13) . . ?
C23 C21 C24 109.48(8) . . ?
C23 C21 C22 109.48(8) . . ?
C24 C21 C22 109.47(8) . . ?
C23 C21 C25 109.48(8) . . ?
C24 C21 C25 109.47(8) . . ?
C22 C21 C25 109.46(8) . . ?
N5 C25 C21 111.47(10) . . ?
C23' C21' C25' 109.48(8) . . ?
C23' C21' C24' 109.47(8) . . ?
C25' C21' C24' 109.47(8) . . ?
C23' C21' C22' 109.47(8) . . ?
C25' C21' C22' 109.47(8) . . ?
C24' C21' C22' 109.47(8) . . ?
N5' C25' C21' 104.5(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Br8 0.89 2.95 3.676(14) 139.7 . yes
N1 H1B Br6 0.89 2.97 3.643(14) 133.3 2_666 yes
N1 H1B Br9 0.89 3.00 3.636(14) 130.3 . yes
N1 H1C Br6 0.89 2.70 3.514(14) 152.0 . yes
C10 H10A Br1 0.97 3.08 3.774(19) 129.4 2_566 yes
C10 H10B Br7 0.97 3.01 3.97(2) 169.7 . yes
N2 H2D Br4 0.89 2.61 3.422(17) 151.3 1_455 yes
N2 H2E Br1 0.89 2.93 3.71(2) 147.8 . yes
N3 H3C Br3 0.89 2.78 3.540(13) 144.6 1_445 yes
N3 H3D Br1 0.89 2.80 3.413(11) 127.8 1_545 yes
N3 H3E Br5 0.89 2.61 3.478(13) 164.5 1_545 yes
C20^a H20B^a Br4 0.97 3.09 3.555(11) 110.9 1_455 yes
N4^a H4D^a Br4 0.89 2.67 3.38(3) 137.8 1_455 yes
N4^a H4E^a Br7 0.89 2.50 3.30(3) 150.0 . yes
N4^a H4F^a Br5 0.89 2.86 3.59(3) 140.6 . yes
C20'^b H20C^b Br7 0.97 2.91 3.543(14) 124.0 . yes
N4'^b H4'A^b Br5 0.89 2.91 3.50(3) 126.0 . yes
N4'^b H4'A^b Br7 0.89 2.82 3.41(3) 124.7 . yes
N4'^b H4'B^b Br3 0.89 2.64 3.42(3) 147.3 1_455 yes
N4'^b H4'C^b Br4 0.89 2.56 3.39(2) 154.2 1_455 yes
N5^a H5D^a Br2 0.89 2.52 3.338(14) 154.0 1_545 yes
N5^a H5E^a Br8 0.89 2.57 3.41(5) 156.8 1_545 yes
N5^a H5F^a Br9 0.89 2.57 3.33(6) 144.8 1_545 yes
N5'^b H5'A^b Br8 0.89 2.66 3.34(4) 134.1 1_545 yes
N5'^b H5'B^b Br9 0.89 2.90 3.53(4) 129.8 1_545 yes

_refine_diff_density_max         2.571
_refine_diff_density_min         -2.985
_refine_diff_density_rms         0.220


# start Validation Reply Form
_vrf_PLAT342_mo_SCY_201126_1_310K_0m_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: This problem is caused by the violent movement of 
molecules in the high temperature phase, and it does not affect 
the judgment of molecular configuration.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_201126_1_273K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2115541'
loop_
_audit_author_name
_audit_author_address
'Chang-Yuan Su'
;Southeast University
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H70 Br9 N5 Pb2'
_chemical_formula_weight         1574.43

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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.975(2)
_cell_length_b                   13.366(2)
_cell_length_c                   17.472(3)
_cell_angle_alpha                72.618(5)
_cell_angle_beta                 70.213(4)
_cell_angle_gamma                77.258(4)
_cell_volume                     2488.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      29.69

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_F_000             1468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    14.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2984
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            153346
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_av_R_equivalents  0.1643
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.823
_diffrn_reflns_theta_max         30.979
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15740
_reflns_number_gt                8951
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+23.5533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15740
_refine_ls_number_parameters     351
_refine_ls_number_restraints     341
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.2002
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.663
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.71306(13) 0.50253(11) 0.49530(7) 0.0608(3) Uani 1 1 d . . . . .
Br2 Br 0.71094(14) 0.83714(11) 0.35164(9) 0.0665(4) Uani 1 1 d . . . . .
Br3 Br 0.92108(13) 0.74534(10) 0.13684(7) 0.0588(3) Uani 1 1 d . . . . .
Br4 Br 0.93593(12) 0.42434(10) 0.25794(8) 0.0555(3) Uani 1 1 d . . . . .
Br5 Br 0.57709(10) 0.61026(10) 0.29242(8) 0.0526(3) Uani 1 1 d . . . . .
Br6 Br 0.32006(13) 0.74357(10) 0.14648(7) 0.0590(3) Uani 1 1 d . . . . .
Br7 Br 0.25826(13) 0.82235(12) 0.36601(9) 0.0663(4) Uani 1 1 d . . . . .
Br8 Br 0.04381(9) 0.61563(10) 0.35652(7) 0.0477(3) Uani 1 1 d . . . . .
Br9 Br 0.35670(13) 0.42280(10) 0.24825(9) 0.0624(3) Uani 1 1 d . . . . .
Pb1 Pb 0.81577(3) 0.62163(3) 0.30888(2) 0.03542(11) Uani 1 1 d . . . . .
Pb2 Pb 0.31672(3) 0.60794(3) 0.31146(2) 0.04013(12) Uani 1 1 d . . . . .
C1 C 0.4827(8) 0.9220(7) 0.8611(6) 0.236(4) Uani 1 1 d D U . . .
C2 C 0.5868(9) 0.9376(15) 0.8884(10) 0.236(4) Uani 1 1 d D U . . .
H2A H 0.651633 0.959933 0.839581 0.354 Uiso 1 1 calc R U . . .
H2B H 0.613849 0.872029 0.922497 0.354 Uiso 1 1 calc R U . . .
H2C H 0.559304 0.990487 0.920057 0.354 Uiso 1 1 calc R U . . .
C3 C 0.3615(8) 0.9553(8) 0.9225(6) 0.236(4) Uani 1 1 d D U . . .
H3A H 0.3560(14) 1.0282(9) 0.9222(12) 0.354 Uiso 1 1 d D U . . .
H3B H 0.3565(14) 0.9120(14) 0.9781(6) 0.354 Uiso 1 1 d D U . . .
H3C H 0.2971(8) 0.946(2) 0.9052(11) 0.354 Uiso 1 1 d D U . . .
C4 C 0.4923(15) 0.8041(7) 0.8623(11) 0.236(4) Uani 1 1 d D U . . .
H4A H 0.562209 0.785955 0.819092 0.354 Uiso 1 1 calc R U . . .
H4B H 0.422334 0.792670 0.852555 0.354 Uiso 1 1 calc R U . . .
H4C H 0.498138 0.760661 0.915891 0.354 Uiso 1 1 calc R U . . .
C5 C 0.4903(14) 0.9911(10) 0.7712(5) 0.236(4) Uani 1 1 d D U . . .
H5A H 0.568444 0.975443 0.732929 0.283 Uiso 1 1 calc R U . . .
H5B H 0.429799 0.977667 0.751414 0.283 Uiso 1 1 calc R U . . .
N1 N 0.4692(11) 1.1062(11) 0.7764(8) 0.236(4) Uani 1 1 d D . . . .
H1A H 0.4899(17) 1.1097(18) 0.8198(8) 0.354 Uiso 1 1 d D U . . .
H1B H 0.3921(12) 1.131(2) 0.7833(17) 0.354 Uiso 1 1 d D U . . .
H1C H 0.513(2) 1.1448(18) 0.7294(8) 0.354 Uiso 1 1 d D U . . .
C6 C 0.3667(13) 0.7878(11) 0.6048(9) 0.063(3) Uani 1 1 d . U . . .
C7 C 0.4332(18) 0.6904(14) 0.5774(11) 0.092(2) Uani 1 1 d . U . . .
H7A H 0.506808 0.672384 0.593138 0.110 Uiso 1 1 calc R U . . .
H7B H 0.385614 0.633132 0.608600 0.110 Uiso 1 1 calc R U . . .
C8 C 0.2400(16) 0.8092(14) 0.5906(12) 0.092(2) Uani 1 1 d . U . . .
H8A H 0.249253 0.821728 0.531857 0.138 Uiso 1 1 calc R U . . .
H8B H 0.194686 0.870083 0.610254 0.138 Uiso 1 1 calc R U . . .
H8C H 0.198621 0.748761 0.620976 0.138 Uiso 1 1 calc R U . . .
C9 C 0.4226(17) 0.8867(14) 0.5526(13) 0.099(4) Uani 1 1 d . U . . .
H9A H 0.499293 0.882039 0.560434 0.149 Uiso 1 1 calc R U . . .
H9B H 0.371474 0.947299 0.569695 0.149 Uiso 1 1 calc R U . . .
H9C H 0.432454 0.893718 0.494422 0.149 Uiso 1 1 calc R U . . .
C10 C 0.3458(18) 0.7588(16) 0.6988(12) 0.103(4) Uani 1 1 d . U . . .
H10A H 0.365072 0.683700 0.717917 0.154 Uiso 1 1 calc R U . . .
H10B H 0.263237 0.779779 0.726108 0.154 Uiso 1 1 calc R U . . .
H10C H 0.395685 0.794460 0.711916 0.154 Uiso 1 1 calc R U . . .
N2 N 0.4645(11) 0.6946(11) 0.4871(7) 0.076(4) Uani 1 1 d . . . . .
H2D H 0.398097 0.699084 0.473454 0.115 Uiso 1 1 calc R U . . .
H2E H 0.512954 0.636323 0.476502 0.115 Uiso 1 1 calc R U . . .
H2F H 0.501339 0.751039 0.457003 0.115 Uiso 1 1 calc R U . . .
C11 C 0.1360(12) 0.1766(11) 0.4353(9) 0.060(3) Uani 1 1 d . U . . .
C12 C 0.1036(13) 0.2925(12) 0.4432(10) 0.072(3) Uani 1 1 d . U . . .
H12A H 0.124572 0.296507 0.491087 0.086 Uiso 1 1 calc R U . . .
H12B H 0.152651 0.336205 0.393614 0.086 Uiso 1 1 calc R U . . .
C13 C 0.2733(14) 0.1523(13) 0.4201(10) 0.079(4) Uani 1 1 d . U . . .
H13A H 0.299725 0.080408 0.415731 0.118 Uiso 1 1 calc R U . . .
H13B H 0.292794 0.162099 0.466085 0.118 Uiso 1 1 calc R U . . .
H13C H 0.312419 0.199173 0.368995 0.118 Uiso 1 1 calc R U . . .
C14 C 0.0772(16) 0.1023(14) 0.5171(11) 0.095(5) Uani 1 1 d . U . . .
H14A H 0.001521 0.137298 0.544397 0.143 Uiso 1 1 calc R U . . .
H14B H 0.128090 0.082247 0.553003 0.143 Uiso 1 1 calc R U . . .
H14C H 0.064892 0.040221 0.505748 0.143 Uiso 1 1 calc R U . . .
C15 C 0.1066(14) 0.1647(13) 0.3616(10) 0.078(4) Uani 1 1 d . U . . .
H15A H 0.129732 0.092669 0.357287 0.117 Uiso 1 1 calc R U . . .
H15B H 0.149229 0.210428 0.311219 0.117 Uiso 1 1 calc R U . . .
H15C H 0.022059 0.183433 0.369381 0.117 Uiso 1 1 calc R U . . .
N3 N -0.0214(12) 0.3369(10) 0.4529(9) 0.086(4) Uani 1 1 d . . . . .
H3D H -0.041961 0.333820 0.409305 0.129 Uiso 1 1 calc R U . . .
H3E H -0.031329 0.404055 0.455206 0.129 Uiso 1 1 calc R U . . .
H3F H -0.067207 0.300129 0.499952 0.129 Uiso 1 1 calc R U . . .
C16 C 0.0357(14) 0.0567(10) 0.1462(9) 0.066(3) Uani 1 1 d . U . . .
C17 C -0.0843(16) 0.0592(14) 0.1299(12) 0.092(2) Uani 1 1 d . U . . .
H17A H -0.075188 0.007782 0.099081 0.138 Uiso 1 1 calc R U . . .
H17B H -0.106911 0.128328 0.098026 0.138 Uiso 1 1 calc R U . . .
H17C H -0.145346 0.042967 0.182503 0.138 Uiso 1 1 calc R U . . .
C18 C 0.0357(17) 0.1678(13) 0.1508(12) 0.092(2) Uani 1 1 d . U . . .
H18A H -0.038227 0.189872 0.189165 0.138 Uiso 1 1 calc R U . . .
H18B H 0.043919 0.214827 0.096173 0.138 Uiso 1 1 calc R U . . .
H18C H 0.101421 0.169159 0.170032 0.138 Uiso 1 1 calc R U . . .
C19 C 0.0336(16) -0.0180(11) 0.2294(10) 0.075(3) Uani 1 1 d . U . . .
H19A H 0.100055 -0.008729 0.245408 0.090 Uiso 1 1 calc R U . . .
H19B H -0.039471 0.002648 0.270310 0.090 Uiso 1 1 calc R U . . .
C20 C 0.1316(18) 0.0214(14) 0.0729(11) 0.102(5) Uani 1 1 d . U . . .
H20A H 0.208520 0.032531 0.072252 0.153 Uiso 1 1 calc R U . . .
H20B H 0.115377 0.061834 0.021392 0.153 Uiso 1 1 calc R U . . .
H20C H 0.131667 -0.052298 0.078774 0.153 Uiso 1 1 calc R U . . .
N4 N 0.0404(12) -0.1302(10) 0.2356(8) 0.079(4) Uani 1 1 d . . . . .
H4D H -0.021846 -0.155909 0.276655 0.119 Uiso 1 1 calc R U . . .
H4E H 0.108034 -0.164543 0.246536 0.119 Uiso 1 1 calc R U . . .
H4F H 0.039102 -0.138729 0.187272 0.119 Uiso 1 1 calc R U . . .
C21 C 0.2388(8) 0.5180(7) -0.0133(5) 0.160(7) Uani 1 1 d D U . . .
C22 C 0.3509(11) 0.4861(12) -0.0824(7) 0.145(5) Uani 1 1 d D U . . .
H22A H 0.404037 0.538682 -0.102343 0.218 Uiso 1 1 calc R U . . .
H22B H 0.326869 0.480806 -0.128037 0.218 Uiso 1 1 calc R U . . .
H22C H 0.391180 0.418990 -0.059610 0.218 Uiso 1 1 calc R U . . .
C23 C 0.1572(12) 0.4294(10) 0.0233(9) 0.211(8) Uani 1 1 d D U . . .
H23A H 0.076505 0.458688 0.047540 0.317 Uiso 1 1 calc DR U . . .
H23B H 0.185111 0.375539 0.065647 0.317 Uiso 1 1 calc R U . . .
H23C H 0.159480 0.399224 -0.020735 0.317 Uiso 1 1 calc R U . . .
C24 C 0.1689(14) 0.6224(9) -0.0516(10) 0.209(8) Uani 1 1 d D U . . .
H24A H 0.099403 0.642209 -0.008739 0.313 Uiso 1 1 calc R U . . .
H24B H 0.219406 0.677305 -0.074216 0.313 Uiso 1 1 calc R U . . .
H24C H 0.144463 0.612361 -0.095437 0.313 Uiso 1 1 calc R U . . .
C25 C 0.2781(11) 0.5342(14) 0.0575(6) 0.190(7) Uani 1 1 d D U . . .
H25A H 0.331455 0.472350 0.075758 0.227 Uiso 1 1 calc R U . . .
H25B H 0.322146 0.594555 0.035716 0.227 Uiso 1 1 calc R U . . .
N5 N 0.1735(14) 0.5523(14) 0.1314(8) 0.145(5) Uani 1 1 d D . . . .
H5C H 0.106627 0.544429 0.123539 0.218 Uiso 1 1 calc DR U . . .
H5D H 0.167925 0.617456 0.136827 0.218 Uiso 1 1 calc R U . . .
H5E H 0.184018 0.505548 0.177708 0.218 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Pb1 3.1158(13) . ?
Br1 Pb2 3.1851(14) 2_666 ?
Br2 Pb1 3.0801(15) . ?
Br3 Pb1 2.9570(13) . ?
Br4 Pb1 2.9458(13) . ?
Br5 Pb1 3.0082(12) . ?
Br5 Pb2 3.0278(12) . ?
Br6 Pb2 2.9032(13) . ?
Br7 Pb2 3.1475(15) . ?
Br8 Pb2 3.0773(12) . ?
Br8 Pb1 3.0918(12) 1_455 ?
Br9 Pb2 2.8852(15) . ?
C1 C5 1.5492(9) . ?
C1 C4 1.5492(9) . ?
C1 C2 1.5492(9) . ?
C1 C3 1.5493(9) . ?
C5 N1 1.529(12) . ?
C6 C7 1.49(2) . ?
C6 C9 1.51(2) . ?
C6 C10 1.52(2) . ?
C6 C8 1.57(2) . ?
C7 N2 1.48(2) . ?
C11 C15 1.504(19) . ?
C11 C14 1.52(2) . ?
C11 C12 1.547(19) . ?
C11 C13 1.55(2) . ?
C12 N3 1.456(18) . ?
C16 C19 1.49(2) . ?
C16 C18 1.51(2) . ?
C16 C20 1.52(2) . ?
C16 C17 1.55(2) . ?
C19 N4 1.458(18) . ?
C21 C22 1.5491(9) . ?
C21 C25 1.5491(9) . ?
C21 C24 1.5493(9) . ?
C21 C23 1.5494(9) . ?
C25 N5 1.5002(10) . ?

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
Pb1 Br1 Pb2 162.60(6) . 2_666 ?
Pb1 Br5 Pb2 168.15(5) . . ?
Pb2 Br8 Pb1 151.29(4) . 1_455 ?
Br4 Pb1 Br3 89.97(4) . . ?
Br4 Pb1 Br5 95.53(4) . . ?
Br3 Pb1 Br5 98.38(4) . . ?
Br4 Pb1 Br2 174.73(4) . . ?
Br3 Pb1 Br2 85.87(4) . . ?
Br5 Pb1 Br2 88.27(4) . . ?
Br4 Pb1 Br8 85.37(4) . 1_655 ?
Br3 Pb1 Br8 90.98(4) . 1_655 ?
Br5 Pb1 Br8 170.59(3) . 1_655 ?
Br2 Pb1 Br8 91.47(4) . 1_655 ?
Br4 Pb1 Br1 92.79(4) . . ?
Br3 Pb1 Br1 175.45(4) . . ?
Br5 Pb1 Br1 84.96(4) . . ?
Br2 Pb1 Br1 91.18(4) . . ?
Br8 Pb1 Br1 85.64(4) 1_655 . ?
Br9 Pb2 Br6 90.43(4) . . ?
Br9 Pb2 Br5 95.91(4) . . ?
Br6 Pb2 Br5 95.66(4) . . ?
Br9 Pb2 Br8 91.03(4) . . ?
Br6 Pb2 Br8 89.88(4) . . ?
Br5 Pb2 Br8 171.07(3) . . ?
Br9 Pb2 Br7 173.83(4) . . ?
Br6 Pb2 Br7 84.29(4) . . ?
Br5 Pb2 Br7 87.81(4) . . ?
Br8 Pb2 Br7 85.78(4) . . ?
Br9 Pb2 Br1 99.62(4) . 2_666 ?
Br6 Pb2 Br1 169.26(4) . 2_666 ?
Br5 Pb2 Br1 87.13(4) . 2_666 ?
Br8 Pb2 Br1 86.17(4) . 2_666 ?
Br7 Pb2 Br1 85.46(4) . 2_666 ?
C5 C1 C4 109.48(8) . . ?
C5 C1 C2 109.47(8) . . ?
C4 C1 C2 109.47(8) . . ?
C5 C1 C3 109.47(8) . . ?
C4 C1 C3 109.47(8) . . ?
C2 C1 C3 109.46(8) . . ?
N1 C5 C1 106.6(7) . . ?
C7 C6 C9 113.6(14) . . ?
C7 C6 C10 104.8(13) . . ?
C9 C6 C10 118.8(15) . . ?
C7 C6 C8 108.5(13) . . ?
C9 C6 C8 104.0(13) . . ?
C10 C6 C8 106.5(14) . . ?
N2 C7 C6 117.0(14) . . ?
C15 C11 C14 112.7(14) . . ?
C15 C11 C12 111.3(12) . . ?
C14 C11 C12 110.6(13) . . ?
C15 C11 C13 109.1(12) . . ?
C14 C11 C13 108.0(12) . . ?
C12 C11 C13 104.9(12) . . ?
N3 C12 C11 115.6(13) . . ?
C19 C16 C18 109.5(13) . . ?
C19 C16 C20 113.9(12) . . ?
C18 C16 C20 115.1(15) . . ?
C19 C16 C17 107.6(14) . . ?
C18 C16 C17 105.1(13) . . ?
C20 C16 C17 104.9(14) . . ?
N4 C19 C16 117.3(12) . . ?
C22 C21 C25 109.49(8) . . ?
C22 C21 C24 109.47(8) . . ?
C25 C21 C24 109.47(8) . . ?
C22 C21 C23 109.47(8) . . ?
C25 C21 C23 109.46(8) . . ?
C24 C21 C23 109.47(8) . . ?
N5 C25 C21 112.2(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N5 H5E Br9 0.89 2.63 3.349(19) 138.5 . yes
N5 H5D Br6 0.89 2.81 3.519(18) 137.1 . yes
N5 H5D Br3 0.89 3.07 3.510(17) 112.6 1_455 yes
N5 H5C Br4 0.89 2.87 3.396(15) 119.7 1_455 yes
N5 H5D Br3 0.89 3.07 3.510(17) 112.6 1_455 yes
C25 H25A Br9 0.97 2.99 3.570(12) 119.5 . yes
N4 H4F Br3 0.89 2.79 3.495(14) 136.8 1_445 yes
N4 H4E Br7 0.89 3.13 3.852(13) 139.4 1_545 yes
N4 H4E Br6 0.89 2.81 3.469(13) 131.6 1_545 yes
N4 H4D Br8 0.89 3.00 3.423(12) 110.8 1_545 yes
N4 H4D Br2 0.89 3.03 3.832(14) 150.7 1_445 yes
N3 H3F Br7 0.89 3.02 3.893(15) 166.6 2_566 yes
N3 H3E Br8 0.89 2.99 3.737(14) 142.7 . yes
N3 H3E Br1 0.89 2.99 3.441(12) 113.7 1_455 yes
N3 H3D Br4 0.89 2.64 3.430(14) 149.0 1_455 yes
C12 H12B Br9 0.97 3.01 3.951(17) 164.4 . yes
C12 H12A Br8 0.97 3.12 3.782(15) 126.9 2_566 yes
N2 H2F Br2 0.89 2.81 3.605(14) 149.5 . yes
N2 H2E Br1 0.89 2.71 3.488(13) 146.9 . yes
N2 H2D Br7 0.89 2.85 3.607(13) 144.2 . yes
N2 H2D Br1 0.89 3.09 3.620(14) 120.3 2_666 yes
N1 H1C Br7 0.8898(10) 2.733(19) 3.495(12) 144.3(16) 2_676 yes
N1 H1B Br2 0.8898(10) 2.90(2) 3.430(15) 120.0(15) 2_676 yes
C5 H5B Br2 0.97 3.12 3.715(14) 120.8 2_676 yes

_refine_diff_density_max         3.975
_refine_diff_density_min         -4.436
_refine_diff_density_rms         0.291



