# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2238975'
loop_
_audit_author_name
_audit_author_address
'Zhipeng Zhang'
;University of Macau
China
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-01-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br11 C105 N6 Pb3, 2(Br4 Mn1)'
_chemical_formula_sum            'C105 Br19 Mn2 N6 Pb3'
_chemical_formula_weight         3594.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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'
Pb Pb -4.0753 8.5060 '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      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   15.2330(2)
_cell_length_b                   15.2330(2)
_cell_length_c                   31.8165(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6393.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.368
_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            ?
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3266
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13331
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.212
_diffrn_reflns_theta_min         2.778
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3387
_reflns_number_total             4128
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.785
_refine_diff_density_min         -4.215
_refine_diff_density_rms         0.581
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.829
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.1432
_refine_ls_restrained_S_all      2.829
_refine_ls_shift/su_max          3.976
_refine_ls_shift/su_mean         1.071
_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          0.3811
_refine_ls_wR_factor_ref         0.3947
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb01 Pb 0.75829(4) 0.51658(8) 0.750000 0.0462(5) Uiso 1 2 d S . P . .
Br02 Br 0.666667 0.333333 0.68612(11) 0.0495(8) Uiso 1 3 d S . P . .
Br03 Br 0.53465(15) 0.46535(15) 0.750000 0.0708(10) Uiso 1 2 d S . P . .
Br04 Br 0.8330(3) 0.6661(3) 0.81603(13) 0.1047(12) Uiso 1 1 d . . . . .
Mn05 Mn 0.333333 0.666667 0.5535(3) 0.088(2) Uiso 1 3 d S . P . .
Br06 Br 0.2449(4) 0.4899(4) 0.5206(2) 0.1230(17) Uiso 1 1 d . . . . .
Br Br 0.333333 0.666667 0.6273(6) 0.218(6) Uiso 1 3 d S . P . .
N17 N 0.182(7) 0.371(7) 0.682(3) 0.32(4) Uiso 1 1 d . . . . .
C20 C 0.283(6) 0.497(6) 0.744(3) 0.23(3) Uiso 1 1 d . . . . .
C33 C 0.465(10) 0.532(9) 0.651(4) 0.33(4) Uiso 1 1 d . . . . .
C37 C 0.382(12) 0.434(10) 0.674(4) 0.38(4) Uiso 1 1 d . . . . .
C38 C 0.423(6) 0.560(7) 0.685(3) 0.20(3) Uiso 1 1 d . . . . .
C50 C 0.278(10) 0.406(9) 0.714(4) 0.32(5) Uiso 1 1 d . . . . .
C53 C 0.315(14) 0.428(12) 0.697(5) 0.41(6) Uiso 1 1 d . . . . .
C54 C 0.290(7) 0.580(13) 0.750000 0.44(7) Uiso 1 2 d S . P . .
C62 C 0.511(16) 0.620(15) 0.694(6) 0.38(7) Uiso 1 1 d . . . . .
C63 C 0.180(7) 0.483(7) 0.710(3) 0.29(3) Uiso 1 1 d . . . . .
C67 C 0.526(10) 0.567(11) 0.684(4) 0.28(5) Uiso 1 1 d . . . . .
C69 C 0.463(8) 0.543(8) 0.710(3) 0.22(3) Uiso 1 1 d . . . . .
C70 C 0.138(8) 0.282(9) 0.621(3) 0.31(4) Uiso 1 1 d . . . . .
C75 C 0.593(8) 0.524(8) 0.655(3) 0.34(4) Uiso 1 1 d . . . . .
C76 C 0.126(11) 0.425(12) 0.663(5) 0.39(6) Uiso 1 1 d . . . . .
C78 C 0.460(9) 0.454(9) 0.679(3) 0.36(4) Uiso 1 1 d . . . . .
C80 C 0.181(13) 0.339(14) 0.608(6) 0.58(7) Uiso 1 1 d . . . . .
C86 C 0.184(9) 0.373(8) 0.649(5) 0.27(4) Uiso 1 1 d . . . . .
C98 C 0.281(9) 0.412(9) 0.630(4) 0.38(4) Uiso 1 1 d . . . . .

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb01 Br02 3.158(2) . ?
Pb01 Br02 3.158(2) 4_666 ?
Pb01 Br03 3.091(3) 3_665 ?
Pb01 Br03 3.091(3) . ?
Pb01 Br04 2.882(4) 5_656 ?
Pb01 Br04 2.882(4) . ?
Mn05 Br06 2.556(7) 3_565 ?
Mn05 Br06 2.556(7) . ?
Mn05 Br06 2.556(7) 2_665 ?
Mn05 Br 2.35(2) . ?
N17 C50 1.64(13) . ?
N17 C53 1.82(18) . ?
N17 C63 1.93(12) . ?
N17 C76 1.57(17) . ?
N17 C80 2.40(18) . ?
N17 C86 1.05(13) . ?
C20 C20 1.11(17) 5_556 ?
C20 C50 1.65(12) . ?
C20 C53 2.02(19) . ?
C20 C54 0.76(16) . ?
C20 C63 1.54(11) 5_556 ?
C33 C37 1.57(15) . ?
C33 C38 1.43(13) . ?
C33 C62 1.8(2) . ?
C33 C67 1.32(15) . ?
C33 C69 1.89(15) . ?
C33 C75 2.02(16) . ?
C33 C78 1.46(13) . ?
C37 C38 1.75(14) . ?
C37 C53 1.24(15) . ?
C37 C78 1.09(15) . ?
C38 C62 1.21(19) . ?
C38 C63 2.00(14) 2_665 ?
C38 C67 1.51(16) . ?
C38 C69 1.11(11) . ?
C38 C78 1.98(14) . ?
C50 C53 0.7(2) . ?
C54 C63 1.69(13) 5_556 ?
C54 C63 1.94(12) . ?
C62 C63 1.24(18) 2_665 ?
C62 C67 1.0(2) . ?
C62 C69 1.2(2) . ?
C62 C75 2.7(2) . ?
C62 C78 2.3(2) . ?
C63 C69 2.07(16) 3_565 ?
C63 C76 1.72(16) . ?
C67 C69 1.18(17) . ?
C67 C75 1.74(15) . ?
C67 C78 1.51(17) . ?
C69 C78 1.66(13) . ?
C70 C76 2.6(2) . ?
C70 C80 0.9(2) . ?
C70 C86 1.49(17) . ?
C70 C98 2.11(17) . ?
C75 C78 1.92(14) . ?
C76 C80 2.6(2) . ?
C76 C86 1.51(17) . ?
C76 C98 2.7(2) . ?
C80 C86 1.40(16) . ?
C80 C98 1.54(19) . ?
C86 C98 1.42(16) . ?

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
Br02 Pb01 Br02 80.12(10) . 4_666 ?
Br03 Pb01 Br02 80.37(4) 3_665 4_666 ?
Br03 Pb01 Br02 80.37(4) 3_665 . ?
Br03 Pb01 Br02 80.36(4) . . ?
Br03 Pb01 Br02 80.36(4) . 4_666 ?
Br03 Pb01 Br03 154.74(11) 3_665 . ?
Br04 Pb01 Br02 173.27(10) . . ?
Br04 Pb01 Br02 93.15(10) . 4_666 ?
Br04 Pb01 Br02 93.15(10) 5_656 . ?
Br04 Pb01 Br02 173.27(10) 5_656 4_666 ?
Br04 Pb01 Br03 98.63(9) . 3_665 ?
Br04 Pb01 Br03 98.58(9) . . ?
Br04 Pb01 Br03 98.58(9) 5_656 3_665 ?
Br04 Pb01 Br03 98.63(9) 5_656 . ?
Br04 Pb01 Br04 93.59(18) 5_656 . ?
Pb01 Br02 Pb01 83.03(7) . 2_655 ?
Pb01 Br02 Pb01 83.03(7) 3_665 2_655 ?
Pb01 Br02 Pb01 83.03(7) 3_665 . ?
Pb01 Br03 Pb01 85.26(11) 2_655 . ?
Br06 Mn05 Br06 104.4(3) 3_565 2_665 ?
Br06 Mn05 Br06 104.4(3) 3_565 . ?
Br06 Mn05 Br06 104.4(3) 2_665 . ?
Br Mn05 Br06 114.2(2) . 3_565 ?
Br Mn05 Br06 114.2(2) . 2_665 ?
Br Mn05 Br06 114.2(2) . . ?
C50 N17 C53 23(6) . . ?
C50 N17 C63 80(7) . . ?
C50 N17 C76 134(10) . . ?
C50 N17 C80 126(8) . . ?
C50 N17 C86 128(10) . . ?
C53 N17 C63 88(8) . . ?
C53 N17 C80 105(8) . . ?
C63 N17 C80 129(7) . . ?
C76 N17 C53 128(9) . . ?
C76 N17 C63 58(7) . . ?
C76 N17 C80 77(9) . . ?
C86 N17 C53 104(10) . . ?
C86 N17 C63 116(10) . . ?
C86 N17 C76 67(9) . . ?
C86 N17 C80 12(10) . . ?
C20 C20 C50 123(8) 5_556 . ?
C20 C20 C53 136(10) 5_556 . ?
C20 C20 C63 86(10) 5_556 5_556 ?
C50 C20 C53 20(7) . . ?
C50 C20 C63 111(8) . 5_556 ?
C54 C20 C20 64(9) . 5_556 ?
C54 C20 C50 159(10) . . ?
C54 C20 C53 141(10) . . ?
C54 C20 C63 88(9) . 5_556 ?
C63 C20 C53 121(8) 5_556 . ?
C37 C33 C38 71(8) . . ?
C37 C33 C69 66(7) . . ?
C37 C33 C75 105(9) . . ?
C38 C33 C69 36(5) . . ?
C38 C33 C75 124(9) . . ?
C62 C33 C37 101(10) . . ?
C62 C33 C38 42(7) . . ?
C62 C33 C69 36(7) . . ?
C62 C33 C75 88(10) . . ?
C67 C33 C37 95(10) . . ?
C67 C33 C38 67(10) . . ?
C67 C33 C62 33(9) . . ?
C67 C33 C69 38(8) . . ?
C67 C33 C75 58(9) . . ?
C67 C33 C78 66(9) . . ?
C75 C33 C69 90(6) . . ?
C78 C33 C37 42(6) . . ?
C78 C33 C38 86(9) . . ?
C78 C33 C62 89(10) . . ?
C78 C33 C69 58(6) . . ?
C78 C33 C75 65(7) . . ?
C33 C37 C38 51(6) . . ?
C33 C37 C53 126(10) . . ?
C53 C37 C38 77(10) . . ?
C78 C37 C33 64(10) . . ?
C78 C37 C38 85(10) . . ?
C78 C37 C53 132(10) . . ?
C33 C38 C37 58(6) . . ?
C33 C38 C63 114(8) . 2_665 ?
C33 C38 C78 48(5) . . ?
C62 C38 C33 85(10) . . ?
C62 C38 C37 122(10) . . ?
C62 C38 C63 36(10) . 2_665 ?
C62 C38 C67 41(10) . . ?
C62 C38 C78 89(10) . . ?
C63 C38 C37 155(8) 2_665 . ?
C63 C38 C78 123(6) 2_665 . ?
C67 C38 C33 53(6) . . ?
C67 C38 C37 82(8) . . ?
C67 C38 C63 76(8) . 2_665 ?
C67 C38 C78 49(6) . . ?
C69 C38 C33 95(9) . . ?
C69 C38 C37 80(9) . . ?
C69 C38 C62 59(10) . . ?
C69 C38 C63 77(8) . 2_665 ?
C69 C38 C67 51(8) . . ?
C69 C38 C78 57(7) . . ?
C78 C38 C37 33(5) . . ?
N17 C50 C20 107(9) . . ?
C53 C50 N17 93(10) . . ?
C53 C50 C20 110(10) . . ?
N17 C53 C20 87(9) . . ?
N17 C53 C37 123(10) . . ?
C37 C53 C20 145(10) . . ?
C50 C53 N17 64(10) . . ?
C50 C53 C20 50(10) . . ?
C50 C53 C37 155(10) . . ?
C20 C54 C20 75(10) 5_556 . ?
C20 C54 C63 80(10) 5_556 5_556 ?
C20 C54 C63 52(6) 5_556 . ?
C20 C54 C63 70(10) . . ?
C20 C54 C63 65(10) . 5_556 ?
C63 C54 C63 122(10) . 5_556 ?
C33 C62 C63 146(10) . 2_665 ?
C33 C62 C75 49(7) . . ?
C33 C62 C78 39(6) . . ?
C38 C62 C33 53(10) . . ?
C38 C62 C63 110(10) . 2_665 ?
C38 C62 C75 97(10) . . ?
C38 C62 C78 59(10) . . ?
C63 C62 C75 151(10) 2_665 . ?
C67 C62 C33 46(10) . . ?
C67 C62 C38 86(10) . . ?
C67 C62 C63 164(10) . 2_665 ?
C67 C62 C69 67(10) . . ?
C67 C62 C75 17(10) . . ?
C67 C62 C78 29(10) . . ?
C69 C62 C33 76(10) . . ?
C69 C62 C38 56(10) . . ?
C69 C62 C63 120(10) . 2_665 ?
C69 C62 C75 83(10) . . ?
C69 C62 C78 43(10) . . ?
C78 C62 C63 163(10) . 2_665 ?
C78 C62 C75 45(5) . . ?
N17 C63 C38 127(7) . 3_565 ?
N17 C63 C54 111(7) . . ?
N17 C63 C62 106(10) . 3_565 ?
N17 C63 C69 134(7) . 3_565 ?
N17 C63 C76 51(6) . . ?
C20 C63 N17 114(8) 5_556 . ?
C20 C63 C38 119(7) 5_556 3_565 ?
C20 C63 C54 32(4) 5_556 . ?
C20 C63 C62 129(10) 5_556 3_565 ?
C20 C63 C69 102(6) 5_556 3_565 ?
C20 C63 C76 160(9) 5_556 . ?
C38 C63 C54 113(7) 3_565 . ?
C62 C63 C38 35(10) 3_565 3_565 ?
C62 C63 C54 142(10) 3_565 . ?
C62 C63 C69 29(10) 3_565 3_565 ?
C62 C63 C76 59(10) 3_565 . ?
C69 C63 C38 32(4) 3_565 3_565 ?
C69 C63 C54 114(6) 3_565 . ?
C76 C63 C38 78(8) . 3_565 ?
C76 C63 C54 155(8) . . ?
C76 C63 C69 87(8) . 3_565 ?
C33 C67 C38 60(8) . . ?
C33 C67 C69 98(10) . . ?
C33 C67 C75 81(10) . . ?
C33 C67 C78 62(9) . . ?
C38 C67 C69 47(7) . . ?
C62 C67 C33 101(10) . . ?
C62 C67 C38 53(10) . . ?
C62 C67 C69 63(10) . . ?
C62 C67 C75 154(10) . . ?
C62 C67 C78 132(10) . . ?
C75 C67 C38 141(10) . . ?
C75 C67 C69 143(10) . . ?
C75 C67 C78 72(8) . . ?
C78 C67 C38 82(9) . . ?
C78 C67 C69 75(9) . . ?
C33 C69 C63 94(7) . 2_665 ?
C33 C69 C78 48(5) . . ?
C38 C69 C33 49(6) . . ?
C38 C69 C62 65(10) . . ?
C38 C69 C63 71(8) . 2_665 ?
C38 C69 C67 83(10) . . ?
C38 C69 C78 89(9) . . ?
C62 C69 C33 67(10) . . ?
C62 C69 C63 31(10) . 2_665 ?
C62 C69 C67 50(10) . . ?
C62 C69 C78 108(10) . . ?
C63 C69 C78 139(8) 2_665 . ?
C67 C69 C33 44(7) . . ?
C67 C69 C63 80(10) . 2_665 ?
C67 C69 C78 62(9) . . ?
C80 C70 C76 76(10) . . ?
C80 C70 C86 67(10) . . ?
C80 C70 C98 40(10) . . ?
C86 C70 C76 29(6) . . ?
C86 C70 C98 42(6) . . ?
C98 C70 C76 68(6) . . ?
C33 C75 C62 42(6) . . ?
C67 C75 C33 40(6) . . ?
C67 C75 C62 9(8) . . ?
C67 C75 C78 48(6) . . ?
C78 C75 C33 43(5) . . ?
C78 C75 C62 57(6) . . ?
N17 C76 C63 72(8) . . ?
N17 C76 C70 59(8) . . ?
N17 C76 C80 66(9) . . ?
N17 C76 C98 52(7) . . ?
C63 C76 C70 131(9) . . ?
C63 C76 C98 99(8) . . ?
C80 C76 C63 131(10) . . ?
C80 C76 C70 20(5) . . ?
C80 C76 C98 34(5) . . ?
C86 C76 N17 40(7) . . ?
C86 C76 C63 105(10) . . ?
C86 C76 C70 29(7) . . ?
C86 C76 C80 27(8) . . ?
C86 C76 C98 24(6) . . ?
C98 C76 C70 47(5) . . ?
C33 C78 C37 75(10) . . ?
C33 C78 C38 46(6) . . ?
C33 C78 C62 51(7) . . ?
C33 C78 C67 53(7) . . ?
C33 C78 C69 74(8) . . ?
C33 C78 C75 72(8) . . ?
C37 C78 C38 62(9) . . ?
C37 C78 C62 94(10) . . ?
C37 C78 C67 110(10) . . ?
C37 C78 C69 84(10) . . ?
C37 C78 C75 143(10) . . ?
C62 C78 C38 32(5) . . ?
C62 C78 C69 28(5) . . ?
C67 C78 C38 49(7) . . ?
C67 C78 C62 19(7) . . ?
C67 C78 C69 44(7) . . ?
C69 C78 C38 34(5) . . ?
C75 C78 C38 104(7) . . ?
C75 C78 C62 78(8) . . ?
C75 C78 C67 59(6) . . ?
C75 C78 C69 101(7) . . ?
C70 C80 N17 70(10) . . ?
C70 C80 C76 84(10) . . ?
C70 C80 C98 118(10) . . ?
C76 C80 N17 37(5) . . ?
C86 C80 N17 9(7) . . ?
C86 C80 C70 78(10) . . ?
C86 C80 C76 30(8) . . ?
C86 C80 C98 57(10) . . ?
C98 C80 N17 60(9) . . ?
C98 C80 C76 77(10) . . ?
N17 C86 C70 125(10) . . ?
N17 C86 C98 116(10) . . ?
C76 C86 N17 73(10) . . ?
C76 C86 C70 122(10) . . ?
C76 C86 C80 123(10) . . ?
C76 C86 C98 131(10) . . ?
C80 C86 N17 158(10) . . ?
C80 C86 C70 36(10) . . ?
C80 C86 C98 66(10) . . ?
C98 C86 C70 93(10) . . ?
C70 C98 C76 65(6) . . ?
C80 C98 C70 22(8) . . ?
C80 C98 C76 69(9) . . ?
C80 C98 C86 56(7) . . ?
C86 C98 C70 45(8) . . ?
C86 C98 C76 25(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N17 C50 C53 C20 109(15) . . . . ?
N17 C50 C53 C37 -114(62) . . . . ?
N17 C63 C76 C70 -5(7) . . . . ?
N17 C63 C76 C80 -31(9) . . . . ?
N17 C63 C76 C86 -21(8) . . . . ?
N17 C63 C76 C98 -45(6) . . . . ?
N17 C76 C86 C70 121(17) . . . . ?
N17 C76 C86 C80 164(21) . . . . ?
N17 C76 C86 C98 -110(21) . . . . ?
N17 C80 C86 C70 -34(55) . . . . ?
N17 C80 C86 C76 -135(57) . . . . ?
N17 C80 C86 C98 101(49) . . . . ?
N17 C80 C98 C70 41(21) . . . . ?
N17 C80 C98 C76 -35(5) . . . . ?
N17 C80 C98 C86 -11(8) . . . . ?
N17 C86 C98 C70 132(17) . . . . ?
N17 C86 C98 C76 -90(22) . . . . ?
N17 C86 C98 C80 156(19) . . . . ?
C20 C20 C50 N17 38(16) 5_556 . . . ?
C20 C20 C50 C53 137(24) 5_556 . . . ?
C20 C20 C54 C63 -55(7) 5_556 . . . ?
C20 C20 C54 C63 86(9) 5_556 . . 5_556 ?
C20 C50 C53 N17 -109(15) . . . . ?
C20 C50 C53 C37 137(57) . . . . ?
C20 C63 C76 N17 -41(31) 5_556 . . . ?
C20 C63 C76 C70 -46(35) 5_556 . . . ?
C20 C63 C76 C80 -72(33) 5_556 . . . ?
C20 C63 C76 C86 -62(33) 5_556 . . . ?
C20 C63 C76 C98 -86(30) 5_556 . . . ?
C33 C37 C38 C62 -59(15) . . . . ?
C33 C37 C38 C63 -80(18) . . . 2_665 ?
C33 C37 C38 C67 -51(7) . . . . ?
C33 C37 C38 C69 -103(11) . . . . ?
C33 C37 C38 C78 -60(10) . . . . ?
C33 C37 C53 N17 105(16) . . . . ?
C33 C37 C53 C20 -40(33) . . . . ?
C33 C37 C53 C50 -155(59) . . . . ?
C33 C37 C78 C38 48(6) . . . . ?
C33 C37 C78 C62 48(7) . . . . ?
C33 C37 C78 C67 39(10) . . . . ?
C33 C37 C78 C69 75(7) . . . . ?
C33 C37 C78 C75 -26(18) . . . . ?
C33 C38 C62 C63 147(15) . . . 2_665 ?
C33 C38 C62 C67 -35(16) . . . . ?
C33 C38 C62 C69 -99(12) . . . . ?
C33 C38 C62 C75 -22(8) . . . . ?
C33 C38 C62 C78 -47(5) . . . . ?
C33 C38 C67 C62 135(22) . . . . ?
C33 C38 C67 C69 -139(14) . . . . ?
C33 C38 C67 C75 -14(13) . . . . ?
C33 C38 C67 C78 -62(8) . . . . ?
C33 C38 C69 C62 81(14) . . . . ?
C33 C38 C69 C63 114(8) . . . 2_665 ?
C33 C38 C69 C67 32(10) . . . . ?
C33 C38 C69 C78 -30(9) . . . . ?
C33 C62 C67 C38 -39(17) . . . . ?
C33 C62 C67 C69 -93(14) . . . . ?
C33 C62 C67 C75 93(47) . . . . ?
C33 C62 C67 C78 -62(20) . . . . ?
C33 C62 C69 C38 -54(8) . . . . ?
C33 C62 C69 C63 -148(25) . . . 2_665 ?
C33 C62 C69 C67 48(12) . . . . ?
C33 C62 C69 C78 26(13) . . . . ?
C33 C67 C69 C38 -35(12) . . . . ?
C33 C67 C69 C62 -98(19) . . . . ?
C33 C67 C69 C63 -107(11) . . . 2_665 ?
C33 C67 C69 C78 58(10) . . . . ?
C33 C67 C75 C62 97(49) . . . . ?
C33 C67 C75 C78 -63(8) . . . . ?
C33 C67 C78 C37 -50(14) . . . . ?
C33 C67 C78 C38 -61(8) . . . . ?
C33 C67 C78 C62 -79(25) . . . . ?
C33 C67 C78 C69 -108(12) . . . . ?
C33 C67 C78 C75 90(10) . . . . ?
C33 C69 C78 C37 -76(10) . . . . ?
C33 C69 C78 C38 -30(10) . . . . ?
C33 C69 C78 C62 33(18) . . . . ?
C33 C69 C78 C67 52(9) . . . . ?
C33 C69 C78 C75 67(8) . . . . ?
C37 C33 C38 C62 133(14) . . . . ?
C37 C33 C38 C63 153(8) . . . 2_665 ?
C37 C33 C38 C67 105(11) . . . . ?
C37 C33 C38 C69 74(11) . . . . ?
C37 C33 C38 C78 40(6) . . . . ?
C37 C33 C62 C38 -45(13) . . . . ?
C37 C33 C62 C63 -112(30) . . . 2_665 ?
C37 C33 C62 C67 83(19) . . . . ?
C37 C33 C62 C69 12(16) . . . . ?
C37 C33 C62 C75 105(10) . . . . ?
C37 C33 C62 C78 40(7) . . . . ?
C37 C33 C67 C38 -67(9) . . . . ?
C37 C33 C67 C62 -102(19) . . . . ?
C37 C33 C67 C69 -38(14) . . . . ?
C37 C33 C67 C75 104(9) . . . . ?
C37 C33 C67 C78 30(8) . . . . ?
C37 C33 C69 C38 -91(12) . . . . ?
C37 C33 C69 C62 -167(18) . . . . ?
C37 C33 C69 C63 -151(9) . . . 2_665 ?
C37 C33 C69 C67 138(16) . . . . ?
C37 C33 C69 C78 47(7) . . . . ?
C37 C33 C78 C38 -65(11) . . . . ?
C37 C33 C78 C62 -108(12) . . . . ?
C37 C33 C78 C67 -131(14) . . . . ?
C37 C33 C78 C69 -89(10) . . . . ?
C37 C33 C78 C75 164(12) . . . . ?
C37 C38 C62 C33 47(11) . . . . ?
C37 C38 C62 C63 -165(10) . . . 2_665 ?
C37 C38 C62 C67 13(23) . . . . ?
C37 C38 C62 C69 -52(15) . . . . ?
C37 C38 C62 C75 25(15) . . . . ?
C37 C38 C62 C78 0(10) . . . . ?
C37 C38 C67 C33 56(8) . . . . ?
C37 C38 C67 C62 -169(20) . . . . ?
C37 C38 C67 C69 -83(10) . . . . ?
C37 C38 C67 C75 42(15) . . . . ?
C37 C38 C67 C78 -6(7) . . . . ?
C37 C38 C69 C33 56(7) . . . . ?
C37 C38 C69 C62 137(14) . . . . ?
C37 C38 C69 C63 170(7) . . . 2_665 ?
C37 C38 C69 C67 88(10) . . . . ?
C37 C38 C69 C78 26(7) . . . . ?
C38 C33 C37 C53 18(17) . . . . ?
C38 C33 C37 C78 -106(11) . . . . ?
C38 C33 C62 C63 -67(31) . . . 2_665 ?
C38 C33 C62 C67 128(24) . . . . ?
C38 C33 C62 C69 57(11) . . . . ?
C38 C33 C62 C75 150(12) . . . . ?
C38 C33 C62 C78 85(13) . . . . ?
C38 C33 C67 C62 -36(17) . . . . ?
C38 C33 C67 C69 29(10) . . . . ?
C38 C33 C67 C75 171(9) . . . . ?
C38 C33 C67 C78 97(8) . . . . ?
C38 C33 C69 C62 -76(13) . . . . ?
C38 C33 C69 C63 -60(9) . . . 2_665 ?
C38 C33 C69 C67 -131(17) . . . . ?
C38 C33 C69 C78 138(14) . . . . ?
C38 C33 C78 C37 65(11) . . . . ?
C38 C33 C78 C62 -42(7) . . . . ?
C38 C33 C78 C67 -66(9) . . . . ?
C38 C33 C78 C69 -23(8) . . . . ?
C38 C33 C78 C75 -131(8) . . . . ?
C38 C37 C53 N17 120(13) . . . . ?
C38 C37 C53 C20 -26(23) . . . . ?
C38 C37 C53 C50 -140(66) . . . . ?
C38 C37 C78 C33 -48(6) . . . . ?
C38 C37 C78 C62 0(8) . . . . ?
C38 C37 C78 C67 -9(11) . . . . ?
C38 C37 C78 C69 27(6) . . . . ?
C38 C37 C78 C75 -75(19) . . . . ?
C38 C62 C67 C33 39(17) . . . . ?
C38 C62 C67 C69 -54(10) . . . . ?
C38 C62 C67 C75 132(42) . . . . ?
C38 C62 C67 C78 -23(29) . . . . ?
C38 C62 C69 C33 54(8) . . . . ?
C38 C62 C69 C63 -94(22) . . . 2_665 ?
C38 C62 C69 C67 102(16) . . . . ?
C38 C62 C69 C78 80(12) . . . . ?
C38 C63 C76 N17 170(8) 3_565 . . . ?
C38 C63 C76 C70 165(11) 3_565 . . . ?
C38 C63 C76 C80 138(11) 3_565 . . . ?
C38 C63 C76 C86 148(11) 3_565 . . . ?
C38 C63 C76 C98 125(6) 3_565 . . . ?
C38 C67 C69 C33 35(12) . . . . ?
C38 C67 C69 C62 -63(16) . . . . ?
C38 C67 C69 C63 -72(7) . . . 2_665 ?
C38 C67 C69 C78 93(10) . . . . ?
C38 C67 C75 C33 12(11) . . . . ?
C38 C67 C75 C62 110(51) . . . . ?
C38 C67 C75 C78 -50(14) . . . . ?
C38 C67 C78 C33 61(8) . . . . ?
C38 C67 C78 C37 10(13) . . . . ?
C38 C67 C78 C62 -18(24) . . . . ?
C38 C67 C78 C69 -47(7) . . . . ?
C38 C67 C78 C75 150(9) . . . . ?
C38 C69 C78 C33 30(10) . . . . ?
C38 C69 C78 C37 -45(12) . . . . ?
C38 C69 C78 C62 63(13) . . . . ?
C38 C69 C78 C67 82(11) . . . . ?
C38 C69 C78 C75 98(10) . . . . ?
C50 N17 C53 C20 -46(17) . . . . ?
C50 N17 C53 C37 153(32) . . . . ?
C50 N17 C76 C63 -26(15) . . . . ?
C50 N17 C76 C70 149(15) . . . . ?
C50 N17 C76 C80 129(14) . . . . ?
C50 N17 C76 C86 121(18) . . . . ?
C50 N17 C76 C98 92(13) . . . . ?
C50 N17 C86 C70 113(15) . . . . ?
C50 N17 C86 C76 -129(14) . . . . ?
C50 N17 C86 C80 89(49) . . . . ?
C50 N17 C86 C98 -1(21) . . . . ?
C50 C20 C54 C20 116(38) . . . 5_556 ?
C50 C20 C54 C63 -157(36) . . . 5_556 ?
C50 C20 C54 C63 62(33) . . . . ?
C53 N17 C50 C20 112(22) . . . . ?
C53 N17 C76 C63 -56(14) . . . . ?
C53 N17 C76 C70 119(14) . . . . ?
C53 N17 C76 C80 98(13) . . . . ?
C53 N17 C76 C86 91(16) . . . . ?
C53 N17 C76 C98 62(12) . . . . ?
C53 N17 C86 C70 117(13) . . . . ?
C53 N17 C86 C76 -126(10) . . . . ?
C53 N17 C86 C80 93(48) . . . . ?
C53 N17 C86 C98 2(16) . . . . ?
C53 C20 C50 N17 -99(23) . . . . ?
C53 C20 C54 C20 133(22) . . . 5_556 ?
C53 C20 C54 C63 -141(18) . . . 5_556 ?
C53 C20 C54 C63 78(17) . . . . ?
C53 C37 C38 C33 -165(14) . . . . ?
C53 C37 C38 C62 136(17) . . . . ?
C53 C37 C38 C63 115(19) . . . 2_665 ?
C53 C37 C38 C67 144(12) . . . . ?
C53 C37 C38 C69 92(12) . . . . ?
C53 C37 C38 C78 135(16) . . . . ?
C53 C37 C78 C33 -116(22) . . . . ?
C53 C37 C78 C38 -68(20) . . . . ?
C53 C37 C78 C62 -68(23) . . . . ?
C53 C37 C78 C67 -77(24) . . . . ?
C53 C37 C78 C69 -41(23) . . . . ?
C53 C37 C78 C75 -142(18) . . . . ?
C54 C20 C50 N17 -67(36) . . . . ?
C54 C20 C50 C53 32(47) . . . . ?
C54 C63 C76 N17 50(23) . . . . ?
C54 C63 C76 C70 45(27) . . . . ?
C54 C63 C76 C80 19(29) . . . . ?
C54 C63 C76 C86 29(27) . . . . ?
C54 C63 C76 C98 6(24) . . . . ?
C62 C33 C37 C38 30(8) . . . . ?
C62 C33 C37 C53 49(20) . . . . ?
C62 C33 C37 C78 -76(13) . . . . ?
C62 C33 C38 C37 -133(14) . . . . ?
C62 C33 C38 C63 20(11) . . . 2_665 ?
C62 C33 C38 C67 -28(14) . . . . ?
C62 C33 C38 C69 -58(10) . . . . ?
C62 C33 C38 C78 -93(14) . . . . ?
C62 C33 C67 C38 36(17) . . . . ?
C62 C33 C67 C69 64(15) . . . . ?
C62 C33 C67 C75 -154(21) . . . . ?
C62 C33 C67 C78 132(19) . . . . ?
C62 C33 C69 C38 76(13) . . . . ?
C62 C33 C69 C63 16(14) . . . 2_665 ?
C62 C33 C69 C67 -55(15) . . . . ?
C62 C33 C69 C78 -146(18) . . . . ?
C62 C33 C78 C37 108(12) . . . . ?
C62 C33 C78 C38 42(7) . . . . ?
C62 C33 C78 C67 -24(9) . . . . ?
C62 C33 C78 C69 19(10) . . . . ?
C62 C33 C78 C75 -89(10) . . . . ?
C62 C38 C67 C33 -135(22) . . . . ?
C62 C38 C67 C69 86(17) . . . . ?
C62 C38 C67 C75 -149(27) . . . . ?
C62 C38 C67 C78 163(21) . . . . ?
C62 C38 C69 C33 -81(14) . . . . ?
C62 C38 C69 C63 33(13) . . . 2_665 ?
C62 C38 C69 C67 -49(12) . . . . ?
C62 C38 C69 C78 -111(14) . . . . ?
C62 C63 C76 N17 -159(15) 3_565 . . . ?
C62 C63 C76 C70 -164(16) 3_565 . . . ?
C62 C63 C76 C80 170(17) 3_565 . . . ?
C62 C63 C76 C86 -180(17) 3_565 . . . ?
C62 C63 C76 C98 157(14) 3_565 . . . ?
C62 C67 C69 C33 98(19) . . . . ?
C62 C67 C69 C38 63(16) . . . . ?
C62 C67 C69 C63 -8(17) . . . 2_665 ?
C62 C67 C69 C78 156(22) . . . . ?
C62 C67 C75 C33 -97(49) . . . . ?
C62 C67 C75 C78 -160(52) . . . . ?
C62 C67 C78 C33 79(25) . . . . ?
C62 C67 C78 C37 28(31) . . . . ?
C62 C67 C78 C38 18(24) . . . . ?
C62 C67 C78 C69 -29(25) . . . . ?
C62 C67 C78 C75 168(29) . . . . ?
C62 C69 C78 C33 -33(18) . . . . ?
C62 C69 C78 C37 -108(18) . . . . ?
C62 C69 C78 C38 -63(13) . . . . ?
C62 C69 C78 C67 19(17) . . . . ?
C62 C69 C78 C75 35(17) . . . . ?
C63 N17 C50 C20 5(8) . . . . ?
C63 N17 C50 C53 -107(19) . . . . ?
C63 N17 C53 C20 24(7) . . . . ?
C63 N17 C53 C37 -137(16) . . . . ?
C63 N17 C53 C50 70(19) . . . . ?
C63 N17 C76 C70 176(6) . . . . ?
C63 N17 C76 C80 155(7) . . . . ?
C63 N17 C76 C86 147(12) . . . . ?
C63 N17 C76 C98 118(7) . . . . ?
C63 N17 C86 C70 -148(10) . . . . ?
C63 N17 C86 C76 -31(11) . . . . ?
C63 N17 C86 C80 -172(42) . . . . ?
C63 N17 C86 C98 97(13) . . . . ?
C63 C20 C50 N17 137(8) 5_556 . . . ?
C63 C20 C50 C53 -123(22) 5_556 . . . ?
C63 C20 C54 C20 -86(9) 5_556 . . 5_556 ?
C63 C20 C54 C63 -141(6) 5_556 . . . ?
C63 C38 C62 C33 -147(15) 2_665 . . . ?
C63 C38 C62 C67 178(28) 2_665 . . . ?
C63 C38 C62 C69 114(19) 2_665 . . . ?
C63 C38 C62 C75 -170(20) 2_665 . . . ?
C63 C38 C62 C78 165(14) 2_665 . . . ?
C63 C38 C67 C33 -136(10) 2_665 . . . ?
C63 C38 C67 C62 -1(17) 2_665 . . . ?
C63 C38 C67 C69 85(9) 2_665 . . . ?
C63 C38 C67 C75 -150(15) 2_665 . . . ?
C63 C38 C67 C78 162(8) 2_665 . . . ?
C63 C38 C69 C33 -114(8) 2_665 . . . ?
C63 C38 C69 C62 -33(13) 2_665 . . . ?
C63 C38 C69 C67 -82(10) 2_665 . . . ?
C63 C38 C69 C78 -144(7) 2_665 . . . ?
C63 C62 C67 C33 -148(84) 2_665 . . . ?
C63 C62 C67 C38 173(98) 2_665 . . . ?
C63 C62 C67 C69 118(93) 2_665 . . . ?
C63 C62 C67 C75 -56(100) 2_665 . . . ?
C63 C62 C67 C78 150(76) 2_665 . . . ?
C63 C62 C69 C33 148(25) 2_665 . . . ?
C63 C62 C69 C38 94(22) 2_665 . . . ?
C63 C62 C69 C67 -164(33) 2_665 . . . ?
C63 C62 C69 C78 174(15) 2_665 . . . ?
C63 C69 C78 C33 -28(14) 2_665 . . . ?
C63 C69 C78 C37 -103(15) 2_665 . . . ?
C63 C69 C78 C38 -58(10) 2_665 . . . ?
C63 C69 C78 C62 5(12) 2_665 . . . ?
C63 C69 C78 C67 24(13) 2_665 . . . ?
C63 C69 C78 C75 39(14) 2_665 . . . ?
C63 C76 C86 N17 32(12) . . . . ?
C63 C76 C86 C70 154(11) . . . . ?
C63 C76 C86 C80 -163(14) . . . . ?
C63 C76 C86 C98 -78(20) . . . . ?
C67 C33 C37 C38 63(10) . . . . ?
C67 C33 C37 C53 81(19) . . . . ?
C67 C33 C37 C78 -43(13) . . . . ?
C67 C33 C38 C37 -105(11) . . . . ?
C67 C33 C38 C62 28(14) . . . . ?
C67 C33 C38 C63 48(11) . . . 2_665 ?
C67 C33 C38 C69 -30(11) . . . . ?
C67 C33 C38 C78 -65(9) . . . . ?
C67 C33 C62 C38 -128(24) . . . . ?
C67 C33 C62 C63 165(44) . . . 2_665 ?
C67 C33 C62 C69 -70(20) . . . . ?
C67 C33 C62 C75 22(17) . . . . ?
C67 C33 C62 C78 -42(18) . . . . ?
C67 C33 C69 C38 131(17) . . . . ?
C67 C33 C69 C62 55(15) . . . . ?
C67 C33 C69 C63 71(13) . . . 2_665 ?
C67 C33 C69 C78 -91(15) . . . . ?
C67 C33 C78 C37 131(14) . . . . ?
C67 C33 C78 C38 66(9) . . . . ?
C67 C33 C78 C62 24(9) . . . . ?
C67 C33 C78 C69 43(9) . . . . ?
C67 C33 C78 C75 -65(8) . . . . ?
C67 C38 C62 C33 35(16) . . . . ?
C67 C38 C62 C63 -178(28) . . . 2_665 ?
C67 C38 C62 C69 -64(17) . . . . ?
C67 C38 C62 C75 12(11) . . . . ?
C67 C38 C62 C78 -13(16) . . . . ?
C67 C38 C69 C33 -32(10) . . . . ?
C67 C38 C69 C62 49(12) . . . . ?
C67 C38 C69 C63 82(10) . . . 2_665 ?
C67 C38 C69 C78 -62(9) . . . . ?
C67 C62 C69 C33 -48(12) . . . . ?
C67 C62 C69 C38 -102(16) . . . . ?
C67 C62 C69 C63 164(33) . . . 2_665 ?
C67 C62 C69 C78 -22(20) . . . . ?
C67 C69 C78 C33 -52(9) . . . . ?
C67 C69 C78 C37 -127(13) . . . . ?
C67 C69 C78 C38 -82(11) . . . . ?
C67 C69 C78 C62 -19(17) . . . . ?
C67 C69 C78 C75 15(9) . . . . ?
C69 C33 C37 C38 38(6) . . . . ?
C69 C33 C37 C53 57(16) . . . . ?
C69 C33 C37 C78 -68(9) . . . . ?
C69 C33 C38 C37 -74(11) . . . . ?
C69 C33 C38 C62 58(10) . . . . ?
C69 C33 C38 C63 79(10) . . . 2_665 ?
C69 C33 C38 C67 30(11) . . . . ?
C69 C33 C38 C78 -35(11) . . . . ?
C69 C33 C62 C38 -57(11) . . . . ?
C69 C33 C62 C63 -125(39) . . . 2_665 ?
C69 C33 C62 C67 70(20) . . . . ?
C69 C33 C62 C75 93(14) . . . . ?
C69 C33 C62 C78 28(15) . . . . ?
C69 C33 C67 C38 -29(10) . . . . ?
C69 C33 C67 C62 -64(15) . . . . ?
C69 C33 C67 C75 142(13) . . . . ?
C69 C33 C67 C78 68(11) . . . . ?
C69 C33 C78 C37 89(10) . . . . ?
C69 C33 C78 C38 23(8) . . . . ?
C69 C33 C78 C62 -19(10) . . . . ?
C69 C33 C78 C67 -43(9) . . . . ?
C69 C33 C78 C75 -108(7) . . . . ?
C69 C38 C62 C33 99(12) . . . . ?
C69 C38 C62 C63 -114(19) . . . 2_665 ?
C69 C38 C62 C67 64(17) . . . . ?
C69 C38 C62 C75 77(12) . . . . ?
C69 C38 C62 C78 52(10) . . . . ?
C69 C38 C67 C33 139(14) . . . . ?
C69 C38 C67 C62 -86(17) . . . . ?
C69 C38 C67 C75 125(19) . . . . ?
C69 C38 C67 C78 77(10) . . . . ?
C69 C62 C67 C33 93(14) . . . . ?
C69 C62 C67 C38 54(10) . . . . ?
C69 C62 C67 C75 -174(42) . . . . ?
C69 C62 C67 C78 32(26) . . . . ?
C69 C63 C76 N17 -160(7) 3_565 . . . ?
C69 C63 C76 C70 -165(10) 3_565 . . . ?
C69 C63 C76 C80 169(11) 3_565 . . . ?
C69 C63 C76 C86 179(10) 3_565 . . . ?
C69 C63 C76 C98 155(6) 3_565 . . . ?
C69 C67 C75 C33 92(21) . . . . ?
C69 C67 C75 C62 -171(63) . . . . ?
C69 C67 C75 C78 29(18) . . . . ?
C69 C67 C78 C33 108(12) . . . . ?
C69 C67 C78 C37 57(14) . . . . ?
C69 C67 C78 C38 47(7) . . . . ?
C69 C67 C78 C62 29(25) . . . . ?
C69 C67 C78 C75 -162(11) . . . . ?
C70 C76 C86 N17 -121(17) . . . . ?
C70 C76 C86 C80 43(14) . . . . ?
C70 C76 C86 C98 129(27) . . . . ?
C70 C80 C86 N17 34(54) . . . . ?
C70 C80 C86 C76 -100(19) . . . . ?
C70 C80 C86 C98 135(17) . . . . ?
C70 C80 C98 C76 -76(21) . . . . ?
C70 C80 C98 C86 -51(19) . . . . ?
C70 C86 C98 C76 138(23) . . . . ?
C70 C86 C98 C80 25(10) . . . . ?
C75 C33 C37 C38 122(9) . . . . ?
C75 C33 C37 C53 140(15) . . . . ?
C75 C33 C37 C78 15(11) . . . . ?
C75 C33 C38 C37 -96(11) . . . . ?
C75 C33 C38 C62 37(16) . . . . ?
C75 C33 C38 C63 57(12) . . . 2_665 ?
C75 C33 C38 C67 9(9) . . . . ?
C75 C33 C38 C69 -21(14) . . . . ?
C75 C33 C38 C78 -56(9) . . . . ?
C75 C33 C62 C38 -150(12) . . . . ?
C75 C33 C62 C63 143(30) . . . 2_665 ?
C75 C33 C62 C67 -22(17) . . . . ?
C75 C33 C62 C69 -93(14) . . . . ?
C75 C33 C62 C78 -65(7) . . . . ?
C75 C33 C67 C38 -171(9) . . . . ?
C75 C33 C67 C62 154(21) . . . . ?
C75 C33 C67 C69 -142(13) . . . . ?
C75 C33 C67 C78 -74(7) . . . . ?
C75 C33 C69 C38 163(12) . . . . ?
C75 C33 C69 C62 87(16) . . . . ?
C75 C33 C69 C63 103(6) . . . 2_665 ?
C75 C33 C69 C67 31(12) . . . . ?
C75 C33 C69 C78 -59(7) . . . . ?
C75 C33 C78 C37 -164(12) . . . . ?
C75 C33 C78 C38 131(8) . . . . ?
C75 C33 C78 C62 89(10) . . . . ?
C75 C33 C78 C67 65(8) . . . . ?
C75 C33 C78 C69 108(7) . . . . ?
C75 C62 C67 C33 -93(47) . . . . ?
C75 C62 C67 C38 -132(42) . . . . ?
C75 C62 C67 C69 174(42) . . . . ?
C75 C62 C67 C78 -154(65) . . . . ?
C75 C62 C69 C33 -50(6) . . . . ?
C75 C62 C69 C38 -104(9) . . . . ?
C75 C62 C69 C63 162(23) . . . 2_665 ?
C75 C62 C69 C67 -2(12) . . . . ?
C75 C62 C69 C78 -24(11) . . . . ?
C75 C67 C69 C33 -86(21) . . . . ?
C75 C67 C69 C38 -121(20) . . . . ?
C75 C67 C69 C62 175(31) . . . . ?
C75 C67 C69 C63 167(19) . . . 2_665 ?
C75 C67 C69 C78 -28(17) . . . . ?
C75 C67 C78 C33 -90(10) . . . . ?
C75 C67 C78 C37 -140(14) . . . . ?
C75 C67 C78 C38 -150(9) . . . . ?
C75 C67 C78 C62 -168(29) . . . . ?
C75 C67 C78 C69 162(11) . . . . ?
C76 N17 C50 C20 27(18) . . . . ?
C76 N17 C50 C53 -85(23) . . . . ?
C76 N17 C53 C20 69(15) . . . . ?
C76 N17 C53 C37 -92(20) . . . . ?
C76 N17 C53 C50 115(22) . . . . ?
C76 N17 C86 C70 -117(16) . . . . ?
C76 N17 C86 C80 -141(50) . . . . ?
C76 N17 C86 C98 128(15) . . . . ?
C76 C70 C80 N17 35(6) . . . . ?
C76 C70 C80 C86 29(7) . . . . ?
C76 C70 C80 C98 72(17) . . . . ?
C76 C70 C86 N17 91(20) . . . . ?
C76 C70 C86 C80 -103(21) . . . . ?
C76 C70 C86 C98 -144(19) . . . . ?
C76 C80 C86 N17 135(57) . . . . ?
C76 C80 C86 C70 100(19) . . . . ?
C76 C80 C86 C98 -125(16) . . . . ?
C76 C80 C98 C70 76(21) . . . . ?
C76 C80 C98 C86 25(9) . . . . ?
C76 C86 C98 C70 -138(23) . . . . ?
C76 C86 C98 C80 -114(21) . . . . ?
C78 C33 C37 C38 106(11) . . . . ?
C78 C33 C37 C53 125(20) . . . . ?
C78 C33 C38 C37 -40(6) . . . . ?
C78 C33 C38 C62 93(14) . . . . ?
C78 C33 C38 C63 113(9) . . . 2_665 ?
C78 C33 C38 C67 65(9) . . . . ?
C78 C33 C38 C69 35(11) . . . . ?
C78 C33 C62 C38 -85(13) . . . . ?
C78 C33 C62 C63 -152(30) . . . 2_665 ?
C78 C33 C62 C67 42(18) . . . . ?
C78 C33 C62 C69 -28(15) . . . . ?
C78 C33 C62 C75 65(7) . . . . ?
C78 C33 C67 C38 -97(8) . . . . ?
C78 C33 C67 C62 -132(19) . . . . ?
C78 C33 C67 C69 -68(11) . . . . ?
C78 C33 C67 C75 74(7) . . . . ?
C78 C33 C69 C38 -138(14) . . . . ?
C78 C33 C69 C62 146(18) . . . . ?
C78 C33 C69 C63 162(9) . . . 2_665 ?
C78 C33 C69 C67 91(15) . . . . ?
C78 C37 C38 C33 60(10) . . . . ?
C78 C37 C38 C62 0(18) . . . . ?
C78 C37 C38 C63 -20(23) . . . 2_665 ?
C78 C37 C38 C67 8(10) . . . . ?
C78 C37 C38 C69 -43(11) . . . . ?
C78 C37 C53 N17 -169(15) . . . . ?
C78 C37 C53 C20 45(38) . . . . ?
C78 C37 C53 C50 -69(74) . . . . ?
C78 C38 C62 C33 47(5) . . . . ?
C78 C38 C62 C63 -165(14) . . . 2_665 ?
C78 C38 C62 C67 13(16) . . . . ?
C78 C38 C62 C69 -52(10) . . . . ?
C78 C38 C62 C75 25(8) . . . . ?
C78 C38 C67 C33 62(8) . . . . ?
C78 C38 C67 C62 -163(21) . . . . ?
C78 C38 C67 C69 -77(10) . . . . ?
C78 C38 C67 C75 48(13) . . . . ?
C78 C38 C69 C33 30(9) . . . . ?
C78 C38 C69 C62 111(14) . . . . ?
C78 C38 C69 C63 144(7) . . . 2_665 ?
C78 C38 C69 C67 62(9) . . . . ?
C78 C62 C67 C33 62(20) . . . . ?
C78 C62 C67 C38 23(29) . . . . ?
C78 C62 C67 C69 -32(26) . . . . ?
C78 C62 C67 C75 154(65) . . . . ?
C78 C62 C69 C33 -26(13) . . . . ?
C78 C62 C69 C38 -80(12) . . . . ?
C78 C62 C69 C63 -174(15) . . . 2_665 ?
C78 C62 C69 C67 22(20) . . . . ?
C78 C67 C69 C33 -58(10) . . . . ?
C78 C67 C69 C38 -93(10) . . . . ?
C78 C67 C69 C62 -156(22) . . . . ?
C78 C67 C69 C63 -164(8) . . . 2_665 ?
C78 C67 C75 C33 63(8) . . . . ?
C78 C67 C75 C62 160(52) . . . . ?
C80 N17 C50 C20 136(8) . . . . ?
C80 N17 C50 C53 24(23) . . . . ?
C80 N17 C53 C20 153(7) . . . . ?
C80 N17 C53 C37 -8(18) . . . . ?
C80 N17 C53 C50 -160(19) . . . . ?
C80 N17 C76 C63 -155(7) . . . . ?
C80 N17 C76 C70 21(5) . . . . ?
C80 N17 C76 C86 -8(11) . . . . ?
C80 N17 C76 C98 -36(5) . . . . ?
C80 N17 C86 C70 24(39) . . . . ?
C80 N17 C86 C76 141(50) . . . . ?
C80 N17 C86 C98 -91(49) . . . . ?
C80 C70 C86 N17 -165(24) . . . . ?
C80 C70 C86 C76 103(21) . . . . ?
C80 C70 C86 C98 -40(16) . . . . ?
C80 C76 C86 N17 -164(21) . . . . ?
C80 C76 C86 C70 -43(14) . . . . ?
C80 C76 C86 C98 86(22) . . . . ?
C80 C86 C98 C70 -25(10) . . . . ?
C80 C86 C98 C76 114(21) . . . . ?
C86 N17 C50 C20 121(15) . . . . ?
C86 N17 C50 C53 8(26) . . . . ?
C86 N17 C53 C20 141(11) . . . . ?
C86 N17 C53 C37 -21(20) . . . . ?
C86 N17 C53 C50 -173(22) . . . . ?
C86 N17 C76 C63 -147(12) . . . . ?
C86 N17 C76 C70 29(9) . . . . ?
C86 N17 C76 C80 8(11) . . . . ?
C86 N17 C76 C98 -29(10) . . . . ?
C86 C70 C80 N17 6(9) . . . . ?
C86 C70 C80 C76 -29(7) . . . . ?
C86 C70 C80 C98 42(15) . . . . ?
C86 C80 C98 C70 51(19) . . . . ?
C86 C80 C98 C76 -25(9) . . . . ?
C98 C70 C80 N17 -37(18) . . . . ?
C98 C70 C80 C76 -72(17) . . . . ?
C98 C70 C80 C86 -42(15) . . . . ?
C98 C70 C86 N17 -125(20) . . . . ?
C98 C70 C86 C76 144(19) . . . . ?
C98 C70 C86 C80 40(16) . . . . ?
C98 C76 C86 N17 110(21) . . . . ?
C98 C76 C86 C70 -129(27) . . . . ?
C98 C76 C86 C80 -86(22) . . . . ?
C98 C80 C86 N17 -101(49) . . . . ?
C98 C80 C86 C70 -135(17) . . . . ?
C98 C80 C86 C76 125(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2238977'
loop_
_audit_author_name
_audit_author_address
'Zhipeng Zhang'
;University of Macau
China
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-01-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br11 Pb3, 2(Br4 Zn1), 6(C10 N)'
_chemical_formula_sum            'C60 Br19 N6 Pb3 Zn2'
_chemical_formula_weight         3075.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   15.1977(2)
_cell_length_b                   15.1977(2)
_cell_length_c                   31.6698(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6334.78(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5281
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      73.8270
_cell_measurement_theta_min      3.5920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.237
_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            ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2746
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14376
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.076
_diffrn_reflns_theta_min         3.358
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_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                3631
_reflns_number_total             4220
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.380
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.065
_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)+(0.1116P)²+13.8047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1791
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C4-C3 = C4-C5 = C3-C2 = C2-C1 = C1-N1 = N1-C5
 1.54 with sigma of 0.02
 C8-C9
 1.45 with sigma of 0.02
 C10-C9
 1.45 with sigma of 0.02
 C10-C8
 2.3 with sigma of 0.02
 C7-C9
 2.3 with sigma of 0.02
 C7-N1
 1.5 with sigma of 0.02
 C1-C7
 2.3 with sigma of 0.02
 C4-C2 = C4-N1 = C3-C1 = C2-N1 = C1-C5
 2.54 with sigma of 0.04
 C4-C3 \\sim C3-C2 \\sim C2-C1 \\sim C1-N1 \\sim N1-C5 \\sim C5-C4
 with sigma of 0.02
 C4-N1 \\sim C2-N1 \\sim C3-C5 \\sim C3-C1 \\sim C1-C5 \\sim C4-C2
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C4 \\sim C3 \\sim C2 \\sim C1 \\sim N1 \\sim C5: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C5 \\sim C4 \\sim C3 \\sim C2 \\sim N1 \\sim C1 \\sim C7 \\sim C6 \\sim C8
\\sim C9 \\sim C10: within 1.7A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 1.7A
3. Rigid body (RIGU) restrains
 C4, C3, C2, C1, N1, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.75839(2) 0.24161(2) 0.250000 0.04011(18) Uani 1 2 d S T P . .
Br2 Br 0.666667 0.333333 0.31410(3) 0.0427(3) Uani 1 3 d S T P . .
Br1 Br 0.53436(5) 0.06872(10) 0.250000 0.0659(4) Uani 1 2 d S T P . .
Br3 Br 0.83373(15) 0.16614(15) 0.31617(5) 0.1014(5) Uani 1 1 d . . . . .
Zn1 Zn 1.333333 0.666667 0.44983(8) 0.0680(6) Uani 1 3 d S T P . .
Br5 Br 1.24801(15) 0.49630(13) 0.47817(8) 0.1042(6) Uani 1 1 d . . . . .
Br4 Br 1.333333 0.666667 0.37509(9) 0.177(2) Uani 1 3 d S T P . .
C4 C 1.105(3) 0.476(4) 0.3801(17) 0.345(13) Uiso 1 1 d D U . . .
C3 C 1.052(4) 0.361(4) 0.3898(16) 0.340(13) Uiso 1 1 d D U . . .
C2 C 0.974(4) 0.330(2) 0.4256(15) 0.317(13) Uiso 1 1 d D U . . .
C1 C 0.976(4) 0.425(3) 0.4437(9) 0.306(12) Uiso 1 1 d D U . . .
N1 N 0.961(3) 0.489(3) 0.4108(11) 0.315(11) Uiso 1 1 d D U . . .
C5 C 1.030(4) 0.514(4) 0.3719(12) 0.329(13) Uiso 1 1 d D U . . .
C6 C 0.844(5) 0.459(5) 0.394(2) 0.338(19) Uiso 1 1 d . U . . .
C7 C 0.960(5) 0.566(3) 0.4392(16) 0.311(12) Uiso 1 1 d D U . . .
C8 C 0.980(5) 0.663(4) 0.4098(16) 0.335(14) Uiso 1 1 d D U . . .
C9 C 0.940(4) 0.705(3) 0.4423(17) 0.362(16) Uiso 1 1 d D U . . .
C10 C 0.983(5) 0.811(3) 0.432(2) 0.41(2) Uiso 1 1 d D 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
Pb1 Br2 3.1545(8) . ?
Pb1 Br2 3.1546(8) 4_665 ?
Pb1 Br1 3.0903(10) 2_655 ?
Pb1 Br1 3.0903(10) . ?
Pb1 Br3 2.8863(12) . ?
Pb1 Br3 2.8863(12) 4_665 ?
Zn1 Br5 2.415(2) 3_775 ?
Zn1 Br5 2.415(2) 2_755 ?
Zn1 Br5 2.415(2) . ?
Zn1 Br4 2.367(4) . ?
C4 C3 1.544(13) . ?
C4 C5 1.542(13) . ?
C3 C2 1.533(13) . ?
C2 C1 1.528(13) . ?
C1 N1 1.528(13) . ?
N1 C5 1.534(13) . ?
N1 C6 1.69(7) . ?
N1 C7 1.484(19) . ?
C7 C8 1.64(6) . ?
C8 C9 1.482(19) . ?
C9 C10 1.45(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
Br2 Pb1 Br2 80.12(3) . 4_665 ?
Br1 Pb1 Br2 80.403(14) . 4_665 ?
Br1 Pb1 Br2 80.404(14) 2_655 . ?
Br1 Pb1 Br2 80.404(14) 2_655 4_665 ?
Br1 Pb1 Br2 80.403(14) . . ?
Br1 Pb1 Br1 154.84(4) 2_655 . ?
Br3 Pb1 Br2 173.51(4) . 4_665 ?
Br3 Pb1 Br2 93.39(4) . . ?
Br3 Pb1 Br2 173.50(4) 4_665 . ?
Br3 Pb1 Br2 93.39(4) 4_665 4_665 ?
Br3 Pb1 Br1 98.63(4) . 2_655 ?
Br3 Pb1 Br1 98.63(4) 4_665 . ?
Br3 Pb1 Br1 98.60(4) 4_665 2_655 ?
Br3 Pb1 Br1 98.60(4) . . ?
Br3 Pb1 Br3 93.11(8) . 4_665 ?
Pb1 Br2 Pb1 83.04(2) 3_665 2_655 ?
Pb1 Br2 Pb1 83.04(2) . 3_665 ?
Pb1 Br2 Pb1 83.04(2) . 2_655 ?
Pb1 Br1 Pb1 85.16(4) 3_665 . ?
Br5 Zn1 Br5 107.03(8) 3_775 2_755 ?
Br5 Zn1 Br5 107.03(8) . 2_755 ?
Br5 Zn1 Br5 107.03(8) 3_775 . ?
Br4 Zn1 Br5 111.82(8) . . ?
Br4 Zn1 Br5 111.82(8) . 2_755 ?
Br4 Zn1 Br5 111.82(8) . 3_775 ?
C5 C4 C3 113(2) . . ?
C2 C3 C4 112.5(16) . . ?
C1 C2 C3 109.7(15) . . ?
N1 C1 C2 114.1(18) . . ?
C1 N1 C5 113.6(16) . . ?
C1 N1 C6 121(4) . . ?
C5 N1 C6 108(4) . . ?
C7 N1 C1 99.3(15) . . ?
C7 N1 C5 125(5) . . ?
C7 N1 C6 88(4) . . ?
N1 C5 C4 108.5(16) . . ?
N1 C7 C8 107(3) . . ?
C9 C8 C7 93(3) . . ?
C10 C9 C8 105.7(19) . . ?

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
C4 C3 C2 C1 -4(6) . . . . ?
C3 C4 C5 N1 58(5) . . . . ?
C3 C2 C1 N1 55(5) . . . . ?
C2 C1 N1 C5 -50(5) . . . . ?
C2 C1 N1 C6 82(5) . . . . ?
C2 C1 N1 C7 176(5) . . . . ?
C1 N1 C5 C4 -7(5) . . . . ?
C1 N1 C7 C8 163(4) . . . . ?
N1 C7 C8 C9 162(5) . . . . ?
C5 C4 C3 C2 -53(5) . . . . ?
C5 N1 C7 C8 35(6) . . . . ?
C6 N1 C5 C4 -144(4) . . . . ?
C6 N1 C7 C8 -76(5) . . . . ?
C7 N1 C5 C4 114(4) . . . . ?
C7 C8 C9 C10 159(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.069 -0.722 -0.916 2100.4 486.4 ?
2 0.333 0.667 0.950 10.3 0.0 ?
3 0.333 0.667 0.550 10.3 0.0 ?
4 0.667 0.333 0.450 10.3 0.0 ?
5 0.667 0.333 0.050 10.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_aaa
_database_code_depnum_ccdc_archive 'CCDC 2238976'
loop_
_audit_author_name
_audit_author_address
'Zhipeng Zhang'
;University of Macau
China
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Pb, 2(C10 H22 N)'
_chemical_formula_sum            'C20 H44 Br4 N2 Pb'
_chemical_formula_weight         839.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.4084(9)
_cell_length_b                   8.4516(4)
_cell_length_c                   18.5924(8)
_cell_angle_alpha                90
_cell_angle_beta                 122.1860(10)
_cell_angle_gamma                90
_cell_volume                     2714.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      59.23
_cell_measurement_theta_min      3.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.114
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1592 before and 0.0799 after correction.
The Ratio of minimum to maximum transmission is 0.6658.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29854
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.110
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.249543
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2936
_reflns_number_total             2978
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00048(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+17.4331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0600
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C13(H13A,
 H13B), C11(H11A,H11B), C12(H12A,H12B)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_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
Pb1 Pb 0.0000 0.53616(2) 0.2500 0.02631(9) Uani 1 2 d S T P . .
Br1 Br 0.17324(2) 0.53919(4) 0.33584(2) 0.02813(10) Uani 1 1 d . . . . .
Br3 Br 0.00670(2) 0.32873(5) 0.36493(2) 0.03194(11) Uani 1 1 d . . . . .
N1 N 0.27664(16) 1.0726(3) 0.36848(17) 0.0181(5) Uani 1 1 d . . . . .
C5 C 0.2486(2) 1.1040(4) 0.4279(2) 0.0234(7) Uani 1 1 d . . . . .
H5A H 0.2918 1.0861 0.4873 0.028 Uiso 1 1 calc R U . . .
H5B H 0.2326 1.2160 0.4227 0.028 Uiso 1 1 calc R U . . .
C6 C 0.30876(19) 0.9072(4) 0.3771(2) 0.0192(6) Uani 1 1 d . . . . .
H6A H 0.3267 0.8968 0.3372 0.023 Uiso 1 1 calc R U . . .
H6B H 0.2661 0.8305 0.3591 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2093(2) 1.0973(4) 0.2778(2) 0.0220(7) Uani 1 1 d . . . . .
H7A H 0.1929 1.2094 0.2701 0.026 Uiso 1 1 calc R U . . .
H7B H 0.2267 1.0745 0.2382 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3750(2) 0.8617(4) 0.4653(2) 0.0251(7) Uani 1 1 d . . . . .
H8A H 0.4204 0.9296 0.4820 0.030 Uiso 1 1 calc R U . . .
H8B H 0.3594 0.8780 0.5069 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3962(2) 0.6894(4) 0.4658(2) 0.0240(7) Uani 1 1 d . . . . .
H9A H 0.4088 0.6727 0.4218 0.029 Uiso 1 1 calc R U . . .
H9B H 0.3511 0.6220 0.4515 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1141(2) 1.0168(5) 0.3173(3) 0.0319(8) Uani 1 1 d . . . . .
H13A H 0.0914 1.1237 0.3091 0.038 Uiso 1 1 calc R U . . .
H13B H 0.0735 0.9382 0.3053 0.038 Uiso 1 1 calc R U . . .
C11 C 0.1408(2) 0.9927(5) 0.2555(2) 0.0241(7) Uani 1 1 d . . . . .
H11A H 0.1554 0.8805 0.2569 0.029 Uiso 1 1 calc R U . . .
H11B H 0.0976 1.0172 0.1971 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1815(2) 0.9987(5) 0.4090(2) 0.0264(7) Uani 1 1 d . . . . .
H12A H 0.1638 1.0259 0.4478 0.032 Uiso 1 1 calc R U . . .
H12B H 0.1988 0.8871 0.4194 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3377(2) 1.1913(5) 0.3864(2) 0.0306(8) Uani 1 1 d . . . . .
H10A H 0.3152 1.2978 0.3742 0.046 Uiso 1 1 calc R U . . .
H10B H 0.3584 1.1696 0.3504 0.046 Uiso 1 1 calc R U . . .
H10C H 0.3796 1.1846 0.4463 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4652(2) 0.6398(5) 0.5522(3) 0.0334(9) Uani 1 1 d . . . . .
H14A H 0.4733 0.5255 0.5523 0.050 Uiso 1 1 calc R U . . .
H14B H 0.4549 0.6659 0.5966 0.050 Uiso 1 1 calc R U . . .
H14C H 0.5116 0.6961 0.5631 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br1 3.0061(4) . ?
Pb1 Br1 3.0061(4) 2 ?
Pb1 Br3 2.7105(4) . ?
Pb1 Br3 2.7105(4) 2 ?
N1 C5 1.514(4) . ?
N1 C6 1.516(4) . ?
N1 C7 1.519(4) . ?
N1 C10 1.493(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C12 1.510(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.518(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C11 1.514(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.517(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C14 1.526(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C11 1.524(5) . ?
C13 C12 1.523(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
Br1 Pb1 Br1 179.024(16) . 2 ?
Br3 Pb1 Br1 92.052(11) 2 2 ?
Br3 Pb1 Br1 92.051(11) . . ?
Br3 Pb1 Br1 88.580(12) . 2 ?
Br3 Pb1 Br1 88.580(11) 2 . ?
Br3 Pb1 Br3 99.398(18) . 2 ?
C5 N1 C6 113.3(3) . . ?
C5 N1 C7 108.5(3) . . ?
C6 N1 C7 109.1(2) . . ?
C10 N1 C5 108.3(3) . . ?
C10 N1 C6 109.5(3) . . ?
C10 N1 C7 108.0(3) . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C12 C5 N1 112.0(3) . . ?
C12 C5 H5A 109.2 . . ?
C12 C5 H5B 109.2 . . ?
N1 C6 H6A 108.4 . . ?
N1 C6 H6B 108.4 . . ?
N1 C6 C8 115.7(3) . . ?
H6A C6 H6B 107.4 . . ?
C8 C6 H6A 108.4 . . ?
C8 C6 H6B 108.4 . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C11 C7 N1 112.4(3) . . ?
C11 C7 H7A 109.1 . . ?
C11 C7 H7B 109.1 . . ?
C6 C8 H8A 109.7 . . ?
C6 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 C6 109.6(3) . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C8 C9 C14 111.7(3) . . ?
H9A C9 H9B 107.9 . . ?
C14 C9 H9A 109.3 . . ?
C14 C9 H9B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C11 C13 H13A 109.4 . . ?
C11 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C11 111.0(3) . . ?
C7 C11 C13 111.4(3) . . ?
C7 C11 H11A 109.3 . . ?
C7 C11 H11B 109.3 . . ?
C13 C11 H11A 109.3 . . ?
C13 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C5 C12 C13 111.6(3) . . ?
C5 C12 H12A 109.3 . . ?
C5 C12 H12B 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 C5 C12 C13 -56.9(4) . . . . ?
N1 C6 C8 C9 175.0(3) . . . . ?
N1 C7 C11 C13 55.9(4) . . . . ?
C5 N1 C6 C8 -57.0(4) . . . . ?
C5 N1 C7 C11 -57.4(4) . . . . ?
C6 N1 C5 C12 -63.6(4) . . . . ?
C6 N1 C7 C11 66.4(3) . . . . ?
C6 C8 C9 C14 177.2(3) . . . . ?
C7 N1 C5 C12 57.7(4) . . . . ?
C7 N1 C6 C8 -177.9(3) . . . . ?
C11 C13 C12 C5 53.1(4) . . . . ?
C12 C13 C11 C7 -52.5(4) . . . . ?
C10 N1 C5 C12 174.8(3) . . . . ?
C10 N1 C6 C8 64.0(4) . . . . ?
C10 N1 C7 C11 -174.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
