# Electronic Supplementary Material (ESI) for ChemComm.
# 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_hy-r
_database_code_depnum_ccdc_archive 'CCDC 2252841'
loop_
_audit_author_name
_audit_author_address
'Xuan-Hui Zhao'
;zhengzhou university
China
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Br4 Pb, 2(C8 H11 F N)'
_chemical_formula_sum            'C16 H22 Br4 F2 N2 Pb'
_chemical_formula_weight         807.18
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     ' '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.84310(10)
_cell_length_b                   8.79770(10)
_cell_length_c                   33.4343(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2307.01(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3763
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.4690
_cell_measurement_theta_min      2.7140
_shelx_estimated_absorpt_T_max   0.212
_shelx_estimated_absorpt_T_min   0.133
_exptl_absorpt_coefficient_mu    22.504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            7114
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.498
_diffrn_reflns_theta_min         5.199
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  89.00   0.50    0.50    --    0.00  57.00-150.00  142
  2  ω    -28.00  -2.00   0.50    0.50    --    0.00  57.00-150.00   52
  3  ω     50.00  75.00   0.50    0.50    --    0.00  72.00 -63.40   50
  4  ω      5.00  31.00   0.50    0.50    --    0.00  72.00 -63.40   52
  5  ω     19.00 115.00   0.50    1.60    --   97.60 -45.00 150.00  192
  6  ω     13.00  39.00   0.50    1.60    --   97.60 -77.00  90.00   52
  7  ω     14.00  70.00   0.50    1.60    --   97.60 -15.00-180.00  112
  8  ω     85.00 115.00   0.50    1.60    --   97.60 -82.00-150.00   60
  9  ω     48.00 124.00   0.50    1.60    --   97.60 -82.00 -90.00  152
 10  ω     80.00 148.00   0.50    1.60    --   97.60 -15.00-180.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1920675000
_diffrn_orient_matrix_UB_12      0.0108800000
_diffrn_orient_matrix_UB_13      -0.0092532000
_diffrn_orient_matrix_UB_21      -0.0364790000
_diffrn_orient_matrix_UB_22      -0.0338193000
_diffrn_orient_matrix_UB_23      -0.0443876000
_diffrn_orient_matrix_UB_31      -0.0194110000
_diffrn_orient_matrix_UB_32      0.1714448000
_diffrn_orient_matrix_UB_33      -0.0081813000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_full    0.830
_reflns_Friedel_fraction_max     0.853
_reflns_number_gt                3528
_reflns_number_total             3815
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 
;
 Flack x determined using 1283 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.028(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.027
_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)+(0.0302P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 N1(H1a,H1b,H1c), C1(H1d,H1e,H1f), N2(H2a,H2b,H2c), C9(H9a,H9b,H9c)
;
_atom_sites_solution_hydrogens   geom
_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 0.75400(4) 1.05281(3) 0.75127(2) 0.02388(12) Uani 1 1 d . . . . .
Br1 Br 0.72009(14) 1.07346(11) 0.84096(3) 0.0310(2) Uani 1 1 d . . . . .
Br2 Br 1.07576(13) 1.22183(12) 0.76183(3) 0.0336(3) Uani 1 1 d . . . . .
Br3 Br 0.78926(14) 1.10927(11) 0.66464(3) 0.0315(2) Uani 1 1 d . . . . .
Br4 Br 0.56312(13) 1.34163(11) 0.75290(3) 0.0334(2) Uani 1 1 d . . . . .
F1 F 0.7654(12) 1.1317(10) 0.5082(2) 0.077(2) Uani 1 1 d . . . . .
N1 N 0.7116(12) 1.4951(9) 0.6688(3) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.5987 1.4819 0.6636 0.045 Uiso 1 1 calc GR . . . .
H1B H 0.7242 1.5609 0.6896 0.045 Uiso 1 1 calc GR . . . .
H1C H 0.7593 1.4041 0.6753 0.045 Uiso 1 1 calc GR . . . .
C1 C 0.7193(19) 1.7143(11) 0.6218(4) 0.052(3) Uani 1 1 d . . . . .
H1D H 0.7731 1.7553 0.5976 0.077 Uiso 1 1 calc GR . . . .
H1E H 0.7372 1.7849 0.6441 0.077 Uiso 1 1 calc GR . . . .
H1F H 0.5968 1.7016 0.6172 0.077 Uiso 1 1 calc GR . . . .
C2 C 0.7994(15) 1.5591(12) 0.6321(3) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.9223 1.5757 0.6387 0.046 Uiso 1 1 calc R . . . .
C3 C 0.7893(15) 1.4475(12) 0.5980(3) 0.034(2) Uani 1 1 d . . . . .
C4 C 0.6330(15) 1.4054(14) 0.5814(4) 0.039(3) Uani 1 1 d . . . . .
H4 H 0.5312 1.4512 0.5910 0.047 Uiso 1 1 calc R . . . .
C5 C 0.6237(17) 1.2978(14) 0.5513(3) 0.043(3) Uani 1 1 d . . . . .
H5 H 0.5174 1.2667 0.5405 0.051 Uiso 1 1 calc R . . . .
C6 C 0.775(2) 1.2380(14) 0.5378(3) 0.050(3) Uani 1 1 d . . . . .
C7 C 0.9305(18) 1.2765(17) 0.5527(4) 0.053(3) Uani 1 1 d . . . . .
H7 H 1.0318 1.2319 0.5425 0.063 Uiso 1 1 calc R . . . .
C8 C 0.9365(16) 1.3837(14) 0.5835(4) 0.043(3) Uani 1 1 d . . . . .
H8 H 1.0434 1.4127 0.5945 0.052 Uiso 1 1 calc R . . . .
F2 F 0.2287(12) 0.8295(9) 0.4852(2) 0.072(2) Uani 1 1 d . . . . .
N2 N 0.1783(11) 0.9389(9) 0.6727(2) 0.0316(19) Uani 1 1 d . . . . .
H2A H 0.2020 0.9644 0.6985 0.038 Uiso 1 1 calc GR . . . .
H2B H 0.1809 0.8360 0.6700 0.038 Uiso 1 1 calc GR . . . .
H2C H 0.0729 0.9739 0.6660 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.3063(17) 1.1798(11) 0.6514(3) 0.043(3) Uani 1 1 d . . . . .
H9A H 0.3863 1.2269 0.6326 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.3404 1.2042 0.6789 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.1912 1.2187 0.6465 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.3080(13) 1.0083(11) 0.6457(3) 0.030(2) Uani 1 1 d . . . . .
H10 H 0.4225 0.9703 0.6542 0.036 Uiso 1 1 calc R . . . .
C11 C 0.2802(15) 0.9589(11) 0.6027(3) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.4194(15) 0.9571(15) 0.5775(4) 0.044(3) Uani 1 1 d . . . . .
H12 H 0.5282 0.9849 0.5876 0.053 Uiso 1 1 calc R . . . .
C13 C 0.4034(18) 0.9155(15) 0.5376(4) 0.049(3) Uani 1 1 d . . . . .
H13 H 0.4998 0.9150 0.5203 0.059 Uiso 1 1 calc R . . . .
C14 C 0.2453(19) 0.8750(14) 0.5236(3) 0.050(3) Uani 1 1 d . . . . .
C15 C 0.1025(19) 0.8807(17) 0.5479(4) 0.058(4) Uani 1 1 d . . . . .
H15 H -0.0069 0.8557 0.5376 0.070 Uiso 1 1 calc R . . . .
C16 C 0.1219(17) 0.9235(17) 0.5873(4) 0.048(3) Uani 1 1 d . . . . .
H16 H 0.0246 0.9287 0.6041 0.057 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br1 3.0158(11) . ?
Pb1 Br2 2.9502(11) . ?
Pb1 Br2 3.2333(10) 3_746 ?
Pb1 Br3 2.9517(11) . ?
Pb1 Br4 2.9497(10) . ?
Pb1 Br4 3.1077(10) 3_646 ?
Br2 Pb1 3.2332(10) 3_756 ?
Br4 Pb1 3.1077(10) 3_656 ?
F1 C6 1.364(13) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C2 1.517(14) . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
C1 C2 1.541(15) . ?
C2 H2 1.0000 . ?
C2 C3 1.507(14) . ?
C3 C4 1.395(15) . ?
C3 C8 1.372(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(18) . ?
C6 C7 1.362(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(18) . ?
C8 H8 0.9500 . ?
F2 C14 1.351(12) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C10 1.490(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.521(13) . ?
C10 H10 1.0000 . ?
C10 C11 1.519(14) . ?
C11 C12 1.379(15) . ?
C11 C16 1.380(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(18) . ?
C14 C15 1.385(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(17) . ?
C16 H16 0.9500 . ?

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 Br2 103.03(3) . 3_746 ?
Br1 Pb1 Br4 90.58(3) . 3_646 ?
Br2 Pb1 Br1 85.77(3) . . ?
Br2 Pb1 Br2 96.713(14) . 3_746 ?
Br2 Pb1 Br3 87.27(3) . . ?
Br2 Pb1 Br4 172.43(3) . 3_646 ?
Br3 Pb1 Br1 166.85(3) . . ?
Br3 Pb1 Br2 88.85(3) . 3_746 ?
Br3 Pb1 Br4 97.56(3) . 3_646 ?
Br4 Pb1 Br1 83.40(3) . . ?
Br4 Pb1 Br2 89.87(3) . . ?
Br4 Pb1 Br2 77.64(3) 3_646 3_746 ?
Br4 Pb1 Br2 171.08(3) . 3_746 ?
Br4 Pb1 Br3 85.45(3) . . ?
Br4 Pb1 Br4 96.293(11) . 3_646 ?
Pb1 Br2 Pb1 142.27(4) . 3_756 ?
Pb1 Br4 Pb1 156.98(4) . 3_656 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
N1 C2 C1 108.9(9) . . ?
N1 C2 H2 108.2 . . ?
C1 C2 H2 108.2 . . ?
C3 C2 N1 110.3(9) . . ?
C3 C2 C1 112.8(10) . . ?
C3 C2 H2 108.2 . . ?
C4 C3 C2 121.3(10) . . ?
C8 C3 C2 119.3(10) . . ?
C8 C3 C4 119.4(10) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(11) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 121.4 . . ?
C6 C5 C4 117.2(11) . . ?
C6 C5 H5 121.4 . . ?
F1 C6 C5 117.1(12) . . ?
C7 C6 F1 119.0(13) . . ?
C7 C6 C5 123.9(11) . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 117.9(13) . . ?
C8 C7 H7 121.0 . . ?
C3 C8 C7 120.5(12) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C10 N2 H2A 109.5 . . ?
C10 N2 H2B 109.5 . . ?
C10 N2 H2C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N2 C10 C9 108.9(9) . . ?
N2 C10 H10 107.7 . . ?
N2 C10 C11 111.0(8) . . ?
C9 C10 H10 107.7 . . ?
C11 C10 C9 113.7(9) . . ?
C11 C10 H10 107.7 . . ?
C12 C11 C10 117.9(10) . . ?
C16 C11 C10 123.2(10) . . ?
C16 C11 C12 118.8(11) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(12) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.5(11) . . ?
C14 C13 H13 120.8 . . ?
F2 C14 C13 119.2(12) . . ?
F2 C14 C15 119.4(13) . . ?
C13 C14 C15 121.4(11) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(13) . . ?
C16 C15 H15 120.6 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.2(13) . . ?
C15 C16 H16 119.4 . . ?

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
F1 C6 C7 C8 -178.9(12) . . . . ?
N1 C2 C3 C4 63.6(14) . . . . ?
N1 C2 C3 C8 -115.1(12) . . . . ?
C1 C2 C3 C4 -58.5(15) . . . . ?
C1 C2 C3 C8 122.9(12) . . . . ?
C2 C3 C4 C5 -177.1(11) . . . . ?
C2 C3 C8 C7 178.1(11) . . . . ?
C3 C4 C5 C6 -1.7(18) . . . . ?
C4 C3 C8 C7 -0.6(18) . . . . ?
C4 C5 C6 F1 179.8(11) . . . . ?
C4 C5 C6 C7 1.1(19) . . . . ?
C5 C6 C7 C8 0(2) . . . . ?
C6 C7 C8 C3 0(2) . . . . ?
C8 C3 C4 C5 1.5(17) . . . . ?
F2 C14 C15 C16 178.3(13) . . . . ?
N2 C10 C11 C12 -153.4(10) . . . . ?
N2 C10 C11 C16 29.9(14) . . . . ?
C9 C10 C11 C12 83.4(13) . . . . ?
C9 C10 C11 C16 -93.3(14) . . . . ?
C10 C11 C12 C13 -179.0(11) . . . . ?
C10 C11 C16 C15 179.3(12) . . . . ?
C11 C12 C13 C14 -0.3(19) . . . . ?
C12 C11 C16 C15 3(2) . . . . ?
C12 C13 C14 F2 -177.9(11) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C14 C15 C16 C11 -1(2) . . . . ?
C16 C11 C12 C13 -2.2(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.617
_oxdiff_exptl_absorpt_empirical_full_min 0.533
####################################################################### 
# 
# 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_hy-s-1
_database_code_depnum_ccdc_archive 'CCDC 2252843'
loop_
_audit_author_name
_audit_author_address
'Xuan-Hui Zhao'
;zhengzhou university
China
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Br4 Pb, 2(C8 H11 F N)'
_chemical_formula_sum            'C16 H22 Br4 F2 N2 Pb'
_chemical_formula_weight         807.18
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     ' '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.84030(10)
_cell_length_b                   8.79580(10)
_cell_length_c                   33.4329(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2305.59(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5326
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.7410
_cell_measurement_theta_min      5.1950
_shelx_estimated_absorpt_T_max   0.212
_shelx_estimated_absorpt_T_min   0.133
_exptl_absorpt_coefficient_mu    22.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            6740
_diffrn_reflns_point_group_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.492
_diffrn_reflns_theta_min         5.200
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  44.00   0.50    0.50    --    0.00  57.00-120.00  146
  2  ω     43.00  84.00   0.50    0.50    --    0.00  57.00 -90.00   82
  3  ω      9.00  44.00   0.50    0.50    --   97.60 -61.00-120.00   70
  4  ω     16.00  42.00   0.50    0.50    --   97.60 -61.00 150.00   52
  5  ω     57.00 106.00   0.50    0.50    --   97.60 -61.00 150.00   98
  6  ω     59.00 115.00   0.50    0.50    --   97.60 -61.00-120.00  112
  7  ω     12.00 110.00   0.50    0.50    --   97.60 -45.00  60.00  196
  8  ω     31.00 116.00   0.50    0.50    --   97.60 -45.00 -60.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0563453000
_diffrn_orient_matrix_UB_12      -0.0189060000
_diffrn_orient_matrix_UB_13      0.0438271000
_diffrn_orient_matrix_UB_21      -0.0783512000
_diffrn_orient_matrix_UB_22      -0.1558933000
_diffrn_orient_matrix_UB_23      -0.0101939000
_diffrn_orient_matrix_UB_31      0.1712047000
_diffrn_orient_matrix_UB_32      -0.0777140000
_diffrn_orient_matrix_UB_33      0.0098047000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.585
_reflns_Friedel_fraction_full    0.791
_reflns_Friedel_fraction_max     0.814
_reflns_number_gt                3653
_reflns_number_total             3744
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.907
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.244
_refine_ls_abs_structure_details 
;
 Flack x determined using 1320 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.013(10)
_refine_ls_extinction_coef       0.00040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.064
_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)+(0.0621P)²+2.9522P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C16(H16), C5(H5), C12(H12), C15(H15), C7(H7), C13(H13)
2.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C1(H1D,H1E,H1F), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.24600(4) 0.94723(4) 0.24873(2) 0.01945(18) Uani 1 1 d . . . . .
Br1 Br -0.07561(13) 0.77820(14) 0.23818(3) 0.0292(3) Uani 1 1 d . . . . .
Br2 Br 0.21075(15) 0.89083(14) 0.33541(3) 0.0273(3) Uani 1 1 d . . . . .
Br3 Br 0.28027(15) 0.92641(14) 0.15901(3) 0.0269(3) Uani 1 1 d . . . . .
Br4 Br 0.43707(13) 0.65887(13) 0.24705(3) 0.0287(3) Uani 1 1 d . . . . .
F1 F 0.2356(14) 0.8693(12) 0.4919(2) 0.075(3) Uani 1 1 d . . . . .
F2 F -0.2284(15) 1.1708(11) 0.5148(2) 0.068(3) Uani 1 1 d . . . . .
C3 C 0.2124(16) 0.5535(14) 0.4019(3) 0.028(2) Uani 1 1 d . . . . .
N2 N -0.1772(11) 1.0596(11) 0.3273(3) 0.027(2) Uani 1 1 d . . . . .
H2A H -0.2009 1.0344 0.3015 0.032 Uiso 1 1 calc GR . . . .
H2B H -0.0724 1.0233 0.3340 0.032 Uiso 1 1 calc GR . . . .
H2C H -0.1781 1.1626 0.3299 0.032 Uiso 1 1 calc GR . . . .
C11 C -0.2820(16) 1.0402(13) 0.3974(3) 0.026(2) Uani 1 1 d . . . . .
N1 N 0.2891(14) 0.5044(11) 0.3316(3) 0.030(2) Uani 1 1 d . . . . .
H1A H 0.2641 0.4453 0.3100 0.037 Uiso 1 1 calc GR . . . .
H1B H 0.4038 0.5045 0.3357 0.037 Uiso 1 1 calc GR . . . .
H1C H 0.2528 0.6011 0.3270 0.037 Uiso 1 1 calc GR . . . .
C4 C 0.0640(18) 0.6176(16) 0.4166(3) 0.037(3) Uani 1 1 d . . . . .
H4 H -0.0426 0.5890 0.4053 0.044 Uiso 1 1 calc R . . . .
C8 C 0.3677(18) 0.5933(18) 0.4187(4) 0.037(3) Uani 1 1 d . . . . .
H8 H 0.4697 0.5470 0.4094 0.045 Uiso 1 1 calc R . . . .
C16 C -0.4176(17) 1.0431(18) 0.4223(4) 0.039(3) Uani 1 1 d . . . . .
H16 H -0.5269 1.0166 0.4122 0.047 Uiso 1 1 calc R . . . .
C1 C 0.2759(19) 0.2850(14) 0.3774(4) 0.044(3) Uani 1 1 d . . . . .
H1D H 0.3984 0.2951 0.3826 0.066 Uiso 1 1 calc GR . . . .
H1E H 0.2581 0.2174 0.3545 0.066 Uiso 1 1 calc GR . . . .
H1F H 0.2197 0.2422 0.4010 0.066 Uiso 1 1 calc GR . . . .
C10 C -0.3088(14) 0.9917(13) 0.3543(3) 0.026(2) Uani 1 1 d . . . . .
H10 H -0.4230 1.0301 0.3456 0.031 Uiso 1 1 calc R . . . .
C5 C 0.068(2) 0.723(2) 0.4474(4) 0.048(4) Uani 1 1 d . . . . .
H5 H -0.0332 0.7668 0.4580 0.058 Uiso 1 1 calc R . . . .
C14 C -0.244(2) 1.1258(16) 0.4759(3) 0.046(3) Uani 1 1 d . . . . .
C2 C 0.2002(15) 0.4417(14) 0.3682(3) 0.032(3) Uani 1 1 d . . . . .
H2 H 0.0769 0.4278 0.3615 0.038 Uiso 1 1 calc R . . . .
C12 C -0.1212(19) 1.078(2) 0.4124(4) 0.048(4) Uani 1 1 d . . . . .
H12 H -0.0242 1.0746 0.3954 0.058 Uiso 1 1 calc R . . . .
C6 C 0.225(2) 0.7606(17) 0.4619(3) 0.048(4) Uani 1 1 d . . . . .
C15 C -0.402(2) 1.0843(16) 0.4627(4) 0.046(4) Uani 1 1 d . . . . .
H15 H -0.4971 1.0834 0.4802 0.055 Uiso 1 1 calc R . . . .
C7 C 0.3743(19) 0.7004(19) 0.4489(4) 0.046(4) Uani 1 1 d . . . . .
H7 H 0.4800 0.7309 0.4603 0.055 Uiso 1 1 calc R . . . .
C9 C -0.3076(18) 0.8210(14) 0.3488(4) 0.038(3) Uani 1 1 d . . . . .
H9A H -0.3476 0.7959 0.3218 0.057 Uiso 1 1 calc GR . . . .
H9B H -0.3830 0.7739 0.3686 0.057 Uiso 1 1 calc GR . . . .
H9C H -0.1912 0.7826 0.3524 0.057 Uiso 1 1 calc GR . . . .
C13 C -0.103(2) 1.121(2) 0.4527(4) 0.051(4) Uani 1 1 d . . . . .
H13 H 0.0054 1.1461 0.4633 0.061 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br1 2.9483(11) . ?
Pb1 Br1 3.2328(12) 3 ?
Pb1 Br2 2.9530(11) . ?
Pb1 Br3 3.0170(11) . ?
Pb1 Br4 3.1080(11) 3_655 ?
Pb1 Br4 2.9462(11) . ?
Br1 Pb1 3.2328(12) 3_545 ?
Br4 Pb1 3.1080(11) 3_645 ?
F1 C6 1.390(15) . ?
F2 C14 1.365(13) . ?
C3 C4 1.382(18) . ?
C3 C8 1.385(18) . ?
C3 C2 1.500(15) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C10 1.496(14) . ?
C11 C16 1.351(18) . ?
C11 C10 1.518(15) . ?
C11 C12 1.396(18) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C2 1.512(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.39(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.38(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.404(18) . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
C1 C2 1.533(17) . ?
C10 H10 1.0000 . ?
C10 C9 1.512(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.36(2) . ?
C14 C15 1.36(2) . ?
C14 C13 1.35(2) . ?
C2 H2 1.0000 . ?
C12 H12 0.9500 . ?
C12 C13 1.406(19) . ?
C6 C7 1.36(2) . ?
C15 H15 0.9500 . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13 0.9500 . ?

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 96.711(16) . 3 ?
Br1 Pb1 Br2 87.28(3) . . ?
Br1 Pb1 Br3 85.80(3) . . ?
Br1 Pb1 Br4 172.40(3) . 3_655 ?
Br2 Pb1 Br1 88.84(3) . 3 ?
Br2 Pb1 Br3 166.85(4) . . ?
Br2 Pb1 Br4 97.52(3) . 3_655 ?
Br3 Pb1 Br1 103.06(3) . 3 ?
Br3 Pb1 Br4 90.59(3) . 3_655 ?
Br4 Pb1 Br1 171.08(3) . 3 ?
Br4 Pb1 Br1 77.58(3) 3_655 3 ?
Br4 Pb1 Br1 89.91(3) . . ?
Br4 Pb1 Br2 85.51(3) . . ?
Br4 Pb1 Br3 83.31(3) . . ?
Br4 Pb1 Br4 96.313(12) . 3_655 ?
Pb1 Br1 Pb1 142.31(4) . 3_545 ?
Pb1 Br4 Pb1 157.11(4) . 3_645 ?
C4 C3 C8 119.6(11) . . ?
C4 C3 C2 118.7(11) . . ?
C8 C3 C2 121.7(11) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C10 N2 H2A 109.5 . . ?
C10 N2 H2B 109.5 . . ?
C10 N2 H2C 109.5 . . ?
C16 C11 C10 118.8(11) . . ?
C16 C11 C12 119.0(11) . . ?
C12 C11 C10 122.2(11) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(13) . . ?
C5 C4 H4 119.5 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0(13) . . ?
C7 C8 H8 120.0 . . ?
C11 C16 H16 119.1 . . ?
C11 C16 C15 121.8(13) . . ?
C15 C16 H16 119.1 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
N2 C10 C11 111.4(9) . . ?
N2 C10 H10 107.8 . . ?
N2 C10 C9 108.6(10) . . ?
C11 C10 H10 107.8 . . ?
C9 C10 C11 113.2(10) . . ?
C9 C10 H10 107.8 . . ?
C4 C5 H5 121.7 . . ?
C6 C5 C4 116.5(14) . . ?
C6 C5 H5 121.7 . . ?
C15 C14 F2 117.7(13) . . ?
C13 C14 F2 119.1(14) . . ?
C13 C14 C15 123.2(11) . . ?
C3 C2 N1 109.9(10) . . ?
C3 C2 C1 114.4(10) . . ?
C3 C2 H2 108.0 . . ?
N1 C2 C1 108.2(10) . . ?
N1 C2 H2 108.0 . . ?
C1 C2 H2 108.0 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(14) . . ?
C13 C12 H12 120.1 . . ?
C5 C6 F1 118.5(14) . . ?
C7 C6 F1 116.5(14) . . ?
C7 C6 C5 124.9(13) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 C16 117.4(12) . . ?
C14 C15 H15 121.3 . . ?
C8 C7 H7 121.1 . . ?
C6 C7 C8 117.8(13) . . ?
C6 C7 H7 121.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C13 C12 118.6(14) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?

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
F1 C6 C7 C8 -179.2(13) . . . . ?
F2 C14 C15 C16 177.9(13) . . . . ?
F2 C14 C13 C12 -178.5(15) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C3 C8 C7 C6 2(2) . . . . ?
C11 C16 C15 C14 2(2) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
C4 C3 C8 C7 -2(2) . . . . ?
C4 C3 C2 N1 116.0(12) . . . . ?
C4 C3 C2 C1 -122.0(13) . . . . ?
C4 C5 C6 F1 178.0(12) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C8 C3 C4 C5 0.9(19) . . . . ?
C8 C3 C2 N1 -64.1(15) . . . . ?
C8 C3 C2 C1 57.9(16) . . . . ?
C16 C11 C10 N2 153.7(11) . . . . ?
C16 C11 C10 C9 -83.6(14) . . . . ?
C16 C11 C12 C13 -1(2) . . . . ?
C10 C11 C16 C15 178.9(13) . . . . ?
C10 C11 C12 C13 -179.5(14) . . . . ?
C5 C6 C7 C8 0(2) . . . . ?
C2 C3 C4 C5 -179.2(12) . . . . ?
C2 C3 C8 C7 177.9(13) . . . . ?
C12 C11 C16 C15 1(2) . . . . ?
C12 C11 C10 N2 -28.0(17) . . . . ?
C12 C11 C10 C9 94.7(16) . . . . ?
C15 C14 C13 C12 3(3) . . . . ?
C13 C14 C15 C16 -4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.700
_oxdiff_exptl_absorpt_empirical_full_min 0.362
####################################################################### 
# 
# 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_rac-1
_database_code_depnum_ccdc_archive 'CCDC 2253014'
loop_
_audit_author_name
_audit_author_address
'Xuan-Hui Zhao'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-03-31 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br14 Pb3, 8(C8 H11 F N), 2(H2 O)'
_chemical_formula_sum            'C64 H92 Br14 F8 N8 O2 Pb3'
_chemical_formula_weight         2897.76
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1612(2)
_cell_length_b                   17.5034(4)
_cell_length_c                   18.6108(5)
_cell_angle_alpha                115.7360(10)
_cell_angle_beta                 102.2250(10)
_cell_angle_gamma                95.0980(10)
_cell_volume                     2290.62(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3763
_cell_measurement_temperature    296
_cell_measurement_theta_max      55
_cell_measurement_theta_min      4
_shelx_estimated_absorpt_T_max   0.721
_shelx_estimated_absorpt_T_min   0.204
_exptl_absorpt_coefficient_mu    11.662
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1356
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            133130
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         2.213
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8208
_reflns_number_total             10590
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         10590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.039
_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)+(0.0245P)²+0.0423P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0616
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1D,H1E)
2.b Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C2(H2)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C15(H15), C26(H26), C10(H10), C11(H11), C16(H16), C28(H28),
 C20(H20), C21(H21), C22(H22), C24(H24), C19(H19), C30(H30), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C23(H23A,H23B,H23C), N3(H3A,H3B,H3C), C18(H18A,H18B,H18C),
 N4(H4A,H4B,H4C), C25(H25A,H25B,H25C), N2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 1.0000 -0.5000 0.5000 0.03494(6) Uani 1 2 d S T P . .
Pb2 Pb 0.39081(2) -0.47654(2) 0.26552(2) 0.03983(5) Uani 1 1 d . . . . .
Br1 Br 0.93515(6) -0.69479(3) 0.40231(3) 0.04875(11) Uani 1 1 d . . . . .
Br2 Br 1.26946(6) -0.49129(3) 0.41531(3) 0.05000(12) Uani 1 1 d . . . . .
Br3 Br 0.75845(6) -0.48120(3) 0.36467(3) 0.04537(11) Uani 1 1 d . . . . .
Br4 Br 0.25530(7) -0.67242(3) 0.15241(3) 0.05815(13) Uani 1 1 d . . . . .
Br5 Br 0.51335(7) -0.46012(4) 0.13771(3) 0.05741(13) Uani 1 1 d . . . . .
Br6 Br 0.04818(6) -0.46585(3) 0.20361(3) 0.04781(11) Uani 1 1 d . . . . .
Br7 Br 0.46657(7) -0.28497(3) 0.38011(3) 0.05434(12) Uani 1 1 d . . . . .
F1 F 0.8875(6) 0.0741(2) 0.7368(2) 0.1168(15) Uani 1 1 d . . . . .
N1 N 0.6232(5) -0.3281(2) 0.5361(2) 0.0486(9) Uani 1 1 d . . . . .
H1A H 0.6046 -0.3156 0.4939 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.5764 -0.3835 0.5177 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.7354 -0.3190 0.5583 0.058 Uiso 1 1 calc GR . . . .
C3 C 0.6381(7) -0.1780(3) 0.6404(3) 0.0540(12) Uani 1 1 d . . . . .
C5 C 0.5439(7) -0.2712(3) 0.6007(3) 0.0550(12) Uani 1 1 d . . . . .
H5 H 0.4255 -0.2745 0.5726 0.066 Uiso 1 1 calc R . . . .
C7 C 0.5580(8) -0.1185(4) 0.6248(4) 0.0721(16) Uani 1 1 d . . . . .
H7 H 0.4461 -0.1356 0.5909 0.087 Uiso 1 1 calc R . . . .
C13 C 0.8025(10) -0.0095(4) 0.7071(4) 0.0803(19) Uani 1 1 d . . . . .
C14 C 0.8022(8) -0.1495(4) 0.6920(3) 0.0667(15) Uani 1 1 d . . . . .
H14 H 0.8573 -0.1882 0.7046 0.080 Uiso 1 1 calc R . . . .
C15 C 0.8876(9) -0.0644(4) 0.7258(4) 0.0792(18) Uani 1 1 d . . . . .
H15 H 0.9994 -0.0456 0.7600 0.095 Uiso 1 1 calc R . . . .
C23 C 0.5385(9) -0.3059(4) 0.6611(4) 0.0826(19) Uani 1 1 d . . . . .
H23A H 0.4763 -0.3649 0.6317 0.124 Uiso 1 1 calc GR . . . .
H23B H 0.4826 -0.2716 0.7008 0.124 Uiso 1 1 calc GR . . . .
H23C H 0.6532 -0.3036 0.6894 0.124 Uiso 1 1 calc GR . . . .
C26 C 0.6436(10) -0.0338(4) 0.6595(4) 0.092(2) Uani 1 1 d . . . . .
H26 H 0.5891 0.0064 0.6492 0.111 Uiso 1 1 calc R . . . .
F2 F 0.3214(6) 0.0912(2) 0.6266(3) 0.1251(16) Uani 1 1 d . . . . .
N3 N 0.0665(5) -0.3109(2) 0.4033(2) 0.0501(10) Uani 1 1 d . . . . .
H3A H 0.0100 -0.3639 0.3651 0.060 Uiso 1 1 calc GR . . . .
H3B H 0.0870 -0.3080 0.4534 0.060 Uiso 1 1 calc GR . . . .
H3C H 0.1654 -0.2992 0.3934 0.060 Uiso 1 1 calc GR . . . .
C1 C 0.0637(6) -0.1547(3) 0.4611(3) 0.0475(11) Uani 1 1 d . . . . .
C8 C -0.0401(6) -0.2456(3) 0.3997(3) 0.0559(13) Uani 1 1 d . . . . .
H8 H -0.1403 -0.2550 0.4184 0.067 Uiso 1 1 calc R . . . .
C10 C 0.2619(8) -0.0266(4) 0.4972(5) 0.088(2) Uani 1 1 d . . . . .
H10 H 0.3374 0.0041 0.4833 0.106 Uiso 1 1 calc R . . . .
C11 C 0.0418(8) -0.1156(3) 0.5382(4) 0.0751(17) Uani 1 1 d . . . . .
H11 H -0.0333 -0.1450 0.5535 0.090 Uiso 1 1 calc R . . . .
C12 C 0.2355(8) 0.0092(3) 0.5720(4) 0.0730(17) Uani 1 1 d . . . . .
C16 C 0.1748(8) -0.1106(4) 0.4402(4) 0.0783(17) Uani 1 1 d . . . . .
H16 H 0.1923 -0.1366 0.3877 0.094 Uiso 1 1 calc R . . . .
C18 C -0.1034(8) -0.2624(4) 0.3121(3) 0.0791(19) Uani 1 1 d . . . . .
H18A H -0.0078 -0.2537 0.2921 0.119 Uiso 1 1 calc GR . . . .
H18B H -0.1769 -0.2233 0.3092 0.119 Uiso 1 1 calc GR . . . .
H18C H -0.1664 -0.3211 0.2784 0.119 Uiso 1 1 calc GR . . . .
C28 C 0.1296(9) -0.0330(4) 0.5939(4) 0.092(2) Uani 1 1 d . . . . .
H28 H 0.1149 -0.0066 0.6468 0.110 Uiso 1 1 calc R . . . .
F3 F 0.4346(6) 0.1037(3) 0.8160(3) 0.1407(18) Uani 1 1 d . . . . .
N4 N 1.0948(5) 0.3931(2) 1.0097(2) 0.0556(10) Uani 1 1 d . . . . .
H4A H 0.9994 0.4135 1.0143 0.067 Uiso 1 1 calc GR . . . .
H4B H 1.1811 0.4364 1.0238 0.067 Uiso 1 1 calc GR . . . .
H4C H 1.1186 0.3692 1.0433 0.067 Uiso 1 1 calc GR . . . .
C9 C 1.0698(7) 0.3253(3) 0.9206(3) 0.0537(12) Uani 1 1 d . . . . .
H9 H 1.0619 0.3548 0.8861 0.064 Uiso 1 1 calc R . . . .
C17 C 0.9027(7) 0.2636(3) 0.8924(3) 0.0540(13) Uani 1 1 d . . . . .
C20 C 0.7217(11) 0.1504(4) 0.8955(4) 0.091(2) Uani 1 1 d . . . . .
H20 H 0.7060 0.1104 0.9151 0.110 Uiso 1 1 calc R . . . .
C21 C 0.8798(9) 0.2039(3) 0.9212(3) 0.0720(16) Uani 1 1 d . . . . .
H21 H 0.9710 0.1998 0.9580 0.086 Uiso 1 1 calc R . . . .
C22 C 0.7648(8) 0.2669(3) 0.8372(3) 0.0672(15) Uani 1 1 d . . . . .
H22 H 0.7789 0.3064 0.8170 0.081 Uiso 1 1 calc R . . . .
C24 C 0.6073(9) 0.2137(4) 0.8112(4) 0.0825(19) Uani 1 1 d . . . . .
H24 H 0.5154 0.2169 0.7740 0.099 Uiso 1 1 calc R . . . .
C25 C 1.2256(8) 0.2857(4) 0.9163(4) 0.0779(17) Uani 1 1 d . . . . .
H25A H 1.3242 0.3295 0.9314 0.117 Uiso 1 1 calc GR . . . .
H25B H 1.2097 0.2409 0.8607 0.117 Uiso 1 1 calc GR . . . .
H25C H 1.2425 0.2614 0.9540 0.117 Uiso 1 1 calc GR . . . .
C29 C 0.5898(9) 0.1563(4) 0.8415(4) 0.088(2) Uani 1 1 d . . . . .
F4 F 1.2566(11) 0.0582(3) 0.9448(4) 0.238(4) Uani 1 1 d . . . . .
N2 N 1.0890(5) -0.3507(2) 0.7643(2) 0.0538(10) Uani 1 1 d . . . . .
H2A H 1.0643 -0.3383 0.7221 0.065 Uiso 1 1 calc GR . . . .
H2B H 1.0073 -0.3404 0.7902 0.065 Uiso 1 1 calc GR . . . .
H2C H 1.0952 -0.4063 0.7451 0.065 Uiso 1 1 calc GR . . . .
C2 C 1.2564(7) -0.2956(3) 0.8235(3) 0.0560(13) Uani 1 1 d . . . . .
H2 H 1.3438 -0.3084 0.7934 0.067 Uiso 1 1 calc R . . . .
C4 C 1.2517(8) -0.2010(3) 0.8538(3) 0.0631(14) Uani 1 1 d . . . . .
C6 C 1.3018(8) -0.3207(4) 0.8923(3) 0.0726(16) Uani 1 1 d . . . . .
H6A H 1.2189 -0.3081 0.9233 0.109 Uiso 1 1 calc GR . . . .
H6B H 1.4134 -0.2884 0.9285 0.109 Uiso 1 1 calc GR . . . .
H6C H 1.3018 -0.3816 0.8687 0.109 Uiso 1 1 calc GR . . . .
C19 C 1.1225(9) -0.1665(4) 0.8833(4) 0.088(2) Uani 1 1 d . . . . .
H19 H 1.0316 -0.2022 0.8837 0.106 Uiso 1 1 calc R . . . .
C27 C 1.253(2) -0.0285(6) 0.9139(6) 0.148(5) Uani 1 1 d . . . . .
C30 C 1.1245(14) -0.0792(5) 0.9125(5) 0.122(3) Uani 1 1 d . . . . .
H30 H 1.0340 -0.0565 0.9312 0.147 Uiso 1 1 calc R . . . .
C31 C 1.3830(12) -0.1470(4) 0.8558(5) 0.131(4) Uani 1 1 d . . . . .
H31 H 1.4734 -0.1688 0.8363 0.157 Uiso 1 1 calc R . . . .
C32 C 1.3839(18) -0.0593(6) 0.8867(8) 0.187(6) Uani 1 1 d . . . . .
H32 H 1.4751 -0.0221 0.8884 0.224 Uiso 1 1 calc R . . . .
O1 O 0.7794(5) 0.4533(3) 1.0110(2) 0.0664(10) Uani 1 1 d . . . . .
H1D H 0.7433 0.4768 1.0536 0.100 Uiso 1 1 d G . . . .
H1E H 0.6912 0.4374 0.9702 0.100 Uiso 1 1 d G . . . .


_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 3.0164(4) 2_746 ?
Pb1 Br1 3.0164(4) . ?
Pb1 Br2 2.9934(4) 2_746 ?
Pb1 Br2 2.9934(4) . ?
Pb1 Br3 3.0117(4) 2_746 ?
Pb1 Br3 3.0117(4) . ?
Pb2 Br2 3.2508(5) 1_455 ?
Pb2 Br3 3.2005(5) . ?
Pb2 Br4 3.0792(5) . ?
Pb2 Br5 2.8792(5) . ?
Pb2 Br6 2.8455(5) . ?
Pb2 Br7 3.0061(5) . ?
F1 C13 1.372(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C5 1.505(5) . ?
C3 C5 1.513(7) . ?
C3 C7 1.378(7) . ?
C3 C14 1.373(7) . ?
C5 H5 0.9800 . ?
C5 C23 1.497(7) . ?
C7 H7 0.9300 . ?
C7 C26 1.378(8) . ?
C13 C15 1.353(8) . ?
C13 C26 1.318(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(8) . ?
C15 H15 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C26 H26 0.9300 . ?
F2 C12 1.355(6) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C8 1.512(6) . ?
C1 C8 1.525(6) . ?
C1 C11 1.355(7) . ?
C1 C16 1.364(7) . ?
C8 H8 0.9800 . ?
C8 C18 1.488(7) . ?
C10 H10 0.9300 . ?
C10 C12 1.330(9) . ?
C10 C16 1.390(8) . ?
C11 H11 0.9300 . ?
C11 C28 1.371(8) . ?
C12 C28 1.324(9) . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C28 H28 0.9300 . ?
F3 C29 1.355(7) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C9 1.518(5) . ?
C9 H9 0.9800 . ?
C9 C17 1.498(7) . ?
C9 C25 1.502(7) . ?
C17 C21 1.381(7) . ?
C17 C22 1.377(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(9) . ?
C20 C29 1.353(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C24 1.373(8) . ?
C24 H24 0.9300 . ?
C24 C29 1.361(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
F4 C27 1.365(9) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C2 1.489(6) . ?
C2 H2 0.9800 . ?
C2 C4 1.508(7) . ?
C2 C6 1.512(7) . ?
C4 C19 1.360(8) . ?
C4 C31 1.347(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C30 1.379(9) . ?
C27 C30 1.302(14) . ?
C27 C32 1.333(15) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.385(12) . ?
C32 H32 0.9300 . ?
O1 H1D 0.8497 . ?
O1 H1E 0.8501 . ?

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 180.0 . 2_746 ?
Br2 Pb1 Br1 91.981(13) . 2_746 ?
Br2 Pb1 Br1 91.982(13) 2_746 . ?
Br2 Pb1 Br1 88.020(13) 2_746 2_746 ?
Br2 Pb1 Br1 88.017(13) . . ?
Br2 Pb1 Br2 180.0 2_746 . ?
Br2 Pb1 Br3 86.475(13) . . ?
Br2 Pb1 Br3 93.524(13) 2_746 . ?
Br2 Pb1 Br3 86.476(13) 2_746 2_746 ?
Br2 Pb1 Br3 93.525(13) . 2_746 ?
Br3 Pb1 Br1 93.734(13) 2_746 2_746 ?
Br3 Pb1 Br1 86.268(12) 2_746 . ?
Br3 Pb1 Br1 86.265(12) . 2_746 ?
Br3 Pb1 Br1 93.733(12) . . ?
Br3 Pb1 Br3 180.0 2_746 . ?
Br3 Pb2 Br2 83.507(12) . 1_455 ?
Br4 Pb2 Br2 90.512(14) . 1_455 ?
Br4 Pb2 Br3 99.196(13) . . ?
Br5 Pb2 Br2 177.472(15) . 1_455 ?
Br5 Pb2 Br3 94.202(14) . . ?
Br5 Pb2 Br4 90.911(15) . . ?
Br5 Pb2 Br7 94.954(15) . . ?
Br6 Pb2 Br2 86.808(14) . 1_455 ?
Br6 Pb2 Br3 169.941(13) . . ?
Br6 Pb2 Br4 83.565(14) . . ?
Br6 Pb2 Br5 95.428(15) . . ?
Br6 Pb2 Br7 88.780(14) . . ?
Br7 Pb2 Br2 83.898(13) . 1_455 ?
Br7 Pb2 Br3 87.498(13) . . ?
Br7 Pb2 Br4 170.769(15) . . ?
Pb1 Br3 Pb2 154.135(17) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 N1 H1A 109.5 . . ?
C5 N1 H1B 109.5 . . ?
C5 N1 H1C 109.5 . . ?
C7 C3 C5 119.5(5) . . ?
C14 C3 C5 122.6(5) . . ?
C14 C3 C7 117.9(5) . . ?
N1 C5 C3 109.9(4) . . ?
N1 C5 H5 107.8 . . ?
C3 C5 H5 107.8 . . ?
C23 C5 N1 109.2(4) . . ?
C23 C5 C3 114.1(4) . . ?
C23 C5 H5 107.8 . . ?
C3 C7 H7 120.0 . . ?
C3 C7 C26 120.0(6) . . ?
C26 C7 H7 120.0 . . ?
C15 C13 F1 118.5(7) . . ?
C26 C13 F1 118.7(7) . . ?
C26 C13 C15 122.8(6) . . ?
C3 C14 H14 119.2 . . ?
C3 C14 C15 121.6(5) . . ?
C15 C14 H14 119.2 . . ?
C13 C15 C14 117.6(6) . . ?
C13 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C5 C23 H23A 109.5 . . ?
C5 C23 H23B 109.5 . . ?
C5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C26 H26 119.9 . . ?
C13 C26 C7 120.2(6) . . ?
C13 C26 H26 119.9 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C8 N3 H3A 109.5 . . ?
C8 N3 H3B 109.5 . . ?
C8 N3 H3C 109.5 . . ?
C11 C1 C8 119.1(5) . . ?
C11 C1 C16 118.8(5) . . ?
C16 C1 C8 122.0(5) . . ?
N3 C8 C1 108.8(4) . . ?
N3 C8 H8 107.6 . . ?
C1 C8 H8 107.6 . . ?
C18 C8 N3 109.3(4) . . ?
C18 C8 C1 115.7(5) . . ?
C18 C8 H8 107.6 . . ?
C12 C10 H10 120.5 . . ?
C12 C10 C16 119.0(6) . . ?
C16 C10 H10 120.5 . . ?
C1 C11 H11 119.8 . . ?
C1 C11 C28 120.4(6) . . ?
C28 C11 H11 119.8 . . ?
C10 C12 F2 118.1(7) . . ?
C28 C12 F2 120.0(7) . . ?
C28 C12 C10 122.0(6) . . ?
C1 C16 C10 120.0(6) . . ?
C1 C16 H16 120.0 . . ?
C10 C16 H16 120.0 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C28 H28 120.1 . . ?
C12 C28 C11 119.9(6) . . ?
C12 C28 H28 120.1 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C9 N4 H4A 109.5 . . ?
C9 N4 H4B 109.5 . . ?
C9 N4 H4C 109.5 . . ?
N4 C9 H9 108.0 . . ?
C17 C9 N4 108.4(4) . . ?
C17 C9 H9 108.0 . . ?
C17 C9 C25 115.9(4) . . ?
C25 C9 N4 108.4(4) . . ?
C25 C9 H9 108.0 . . ?
C21 C17 C9 122.2(5) . . ?
C22 C17 C9 119.6(5) . . ?
C22 C17 C21 118.1(6) . . ?
C21 C20 H20 120.2 . . ?
C29 C20 H20 120.2 . . ?
C29 C20 C21 119.7(6) . . ?
C17 C21 H21 120.0 . . ?
C20 C21 C17 120.1(6) . . ?
C20 C21 H21 120.0 . . ?
C17 C22 H22 118.9 . . ?
C24 C22 C17 122.1(6) . . ?
C24 C22 H22 118.9 . . ?
C22 C24 H24 121.1 . . ?
C29 C24 C22 117.9(7) . . ?
C29 C24 H24 121.1 . . ?
C9 C25 H25A 109.5 . . ?
C9 C25 H25B 109.5 . . ?
C9 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F3 C29 C24 118.1(8) . . ?
C20 C29 F3 119.8(7) . . ?
C20 C29 C24 122.1(6) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C2 N2 H2A 109.5 . . ?
C2 N2 H2B 109.5 . . ?
C2 N2 H2C 109.5 . . ?
N2 C2 H2 107.7 . . ?
N2 C2 C4 110.5(4) . . ?
N2 C2 C6 109.0(4) . . ?
C4 C2 H2 107.7 . . ?
C4 C2 C6 113.9(4) . . ?
C6 C2 H2 107.7 . . ?
C19 C4 C2 122.3(5) . . ?
C31 C4 C2 119.7(6) . . ?
C31 C4 C19 118.0(6) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C19 H19 119.6 . . ?
C4 C19 C30 120.8(7) . . ?
C30 C19 H19 119.6 . . ?
C30 C27 F4 119.6(12) . . ?
C30 C27 C32 121.4(10) . . ?
C32 C27 F4 119.0(12) . . ?
C19 C30 H30 120.1 . . ?
C27 C30 C19 119.9(10) . . ?
C27 C30 H30 120.1 . . ?
C4 C31 H31 119.8 . . ?
C4 C31 C32 120.4(9) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 119.6(10) . . ?
C27 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
H1D O1 H1E 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
