# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Pb-SMOF-Cl
_database_code_depnum_ccdc_archive 'CCDC 1950799'
loop_
_audit_author_name
_audit_author_address
'Lu Jian'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_audit_creation_date             2018-12-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            '[Pb4(2,6-ndc)3Cl2]n'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H9 Cl O6 Pb2'
_chemical_formula_sum            'C18 H9 Cl O6 Pb2'
_chemical_formula_weight         771.08
_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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.0559(3)
_cell_length_b                   22.1208(11)
_cell_length_c                   12.1647(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.721(5)
_cell_angle_gamma                90
_cell_volume                     1624.07(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6478
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5160
_cell_measurement_theta_min      3.8290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.154
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13385
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         3.485
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     53.00  79.00   0.50    1.49    --    5.00  45.00   0.00   52
  2  ω    -66.00 -40.00   0.50    1.49    --    5.00  45.00 150.00   52
  3  ω     34.00  60.00   0.50    1.49    --  -11.10  45.00 120.00   52
  4  ω   -100.00  78.00   0.50    1.49    --  -11.10  45.00 150.00  356
  5  ω    -24.00   1.00   0.50    1.49    --  -11.10  45.00 120.00   50
  6  ω    -82.00 -29.00   0.50    1.49    --  -11.10  45.00  60.00  106
  7  ω    -99.00 -74.00   0.50    1.49    --  -11.10  45.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0892292000
_diffrn_orient_matrix_UB_12      -0.0204807000
_diffrn_orient_matrix_UB_13      -0.0034895000
_diffrn_orient_matrix_UB_21      -0.0757693000
_diffrn_orient_matrix_UB_22      -0.0245127000
_diffrn_orient_matrix_UB_23      -0.0037973000
_diffrn_orient_matrix_UB_31      -0.0101503000
_diffrn_orient_matrix_UB_32      0.0028844000
_diffrn_orient_matrix_UB_33      -0.0582793000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3183
_reflns_number_total             3603
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (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         2.333
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       0.00123(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3603
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+2.6964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C17(H17), C9(H9), C15(H15), C5(H5), C11(H11), C16(H16), C12(H12),
 C6(H6)
;
_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 0.53297(4) 0.77376(2) 0.58022(2) 0.01736(9) Uani 1 1 d . . . . .
Pb2 Pb 0.97596(4) 0.79371(2) 0.35698(2) 0.01797(9) Uani 1 1 d . . . . .
Cl1 Cl 1.0020(3) 0.76883(9) 0.64730(14) 0.0303(4) Uani 1 1 d . . . . .
O3 O 0.6235(7) 0.81962(19) 0.2282(4) 0.0209(10) Uani 1 1 d . . . . .
O5 O 0.3119(8) 0.35476(19) 0.0219(4) 0.0232(10) Uani 1 1 d . . . . .
O6 O 0.6757(8) 0.3573(2) 0.0542(4) 0.0254(10) Uani 1 1 d . . . . .
O1 O 0.6799(8) 0.71916(19) 0.4369(4) 0.0242(10) Uani 1 1 d . . . . .
O2 O 0.3174(8) 0.7097(2) 0.4048(4) 0.0281(11) Uani 1 1 d . . . . .
O4 O 0.9195(7) 0.8793(2) 0.2377(4) 0.0249(11) Uani 1 1 d . . . . .
C8 C 0.4877(10) 0.3816(3) 0.0595(5) 0.0159(13) Uani 1 1 d . . . . .
C1 C 0.5076(11) 0.6934(3) 0.3889(5) 0.0175(13) Uani 1 1 d . . . . .
C13 C 0.7238(11) 0.8672(3) 0.1999(5) 0.0183(13) Uani 1 1 d . U . . .
C2 C 0.5479(10) 0.6392(2) 0.3201(5) 0.0134(12) Uani 1 1 d . U . . .
C7 C 0.4672(10) 0.4432(3) 0.1073(5) 0.0169(13) Uani 1 1 d . . . . .
C3 C 0.3779(10) 0.6140(3) 0.2537(5) 0.0173(13) Uani 1 1 d . . . . .
H3 H 0.241613 0.633567 0.245137 0.021 Uiso 1 1 calc R . . . .
C17 C 0.7175(10) 0.9612(3) 0.0924(5) 0.0175(13) Uani 1 1 d . . . . .
H17 H 0.864473 0.966937 0.118953 0.021 Uiso 1 1 calc R . . . .
C4 C 0.4074(9) 0.5582(3) 0.1976(5) 0.0134(12) Uani 1 1 d . . . . .
C14 C 0.6068(10) 0.9110(3) 0.1230(5) 0.0191(14) Uani 1 1 d . . . . .
C18 C 0.6111(10) 1.0050(3) 0.0206(5) 0.0149(13) Uani 1 1 d . . . . .
C9 C 0.6419(10) 0.4706(3) 0.1657(5) 0.0166(13) Uani 1 1 d . . . . .
H9 H 0.778434 0.451155 0.174011 0.020 Uiso 1 1 calc R . . . .
C15 C 0.3817(11) 0.9019(3) 0.0850(5) 0.0195(14) Uani 1 1 d . . . . .
H15 H 0.305751 0.868275 0.108069 0.023 Uiso 1 1 calc R . . . .
C5 C 0.2344(10) 0.5302(3) 0.1308(5) 0.0175(13) Uani 1 1 d . . . . .
H5 H 0.100568 0.550438 0.116051 0.021 Uiso 1 1 calc R . . . .
C11 C 0.7891(10) 0.5573(3) 0.2792(5) 0.0179(13) Uani 1 1 d . . . . .
H11 H 0.927355 0.538894 0.288312 0.021 Uiso 1 1 calc R . . . .
C16 C 0.2767(10) 0.9425(3) 0.0145(5) 0.0196(14) Uani 1 1 d . . . . .
H16 H 0.129781 0.935947 -0.011196 0.023 Uiso 1 1 calc R . . . .
C12 C 0.7593(10) 0.6112(3) 0.3293(5) 0.0195(14) Uani 1 1 d . . . . .
H12 H 0.877522 0.629736 0.369771 0.023 Uiso 1 1 calc R . . . .
C10 C 0.6174(9) 0.5284(3) 0.2137(5) 0.0137(12) Uani 1 1 d . . . . .
C6 C 0.2607(10) 0.4745(3) 0.0881(5) 0.0183(13) Uani 1 1 d . . . . .
H6 H 0.143842 0.456347 0.045965 0.022 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 Cl1 2.8921(18) . ?
Pb1 O5 2.414(4) 2_655 ?
Pb1 O6 2.710(4) 2_655 ?
Pb1 O1 2.355(5) . ?
Pb2 Cl1 2.9173(18) 4_575 ?
Pb2 O3 2.605(4) . ?
Pb2 O5 2.731(5) 2_655 ?
Pb2 O6 2.687(4) 2_755 ?
Pb2 O1 2.677(5) . ?
Pb2 O4 2.392(4) . ?
Pb2 C13 2.853(6) . ?
O3 C13 1.276(7) . ?
O5 C8 1.271(7) . ?
O6 C8 1.266(7) . ?
O1 C1 1.286(8) . ?
O2 C1 1.237(8) . ?
O4 C13 1.264(8) . ?
C8 C7 1.490(9) . ?
C1 C2 1.494(9) . ?
C13 C14 1.486(9) . ?
C2 C3 1.373(8) . ?
C2 C12 1.418(8) . ?
C7 C9 1.367(9) . ?
C7 C6 1.431(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.429(8) . ?
C17 H17 0.9300 . ?
C17 C14 1.366(9) . ?
C17 C18 1.422(8) . ?
C4 C5 1.415(8) . ?
C4 C10 1.431(8) . ?
C14 C15 1.417(9) . ?
C18 C18 1.414(12) 3_675 ?
C18 C16 1.428(9) 3_675 ?
C9 H9 0.9300 . ?
C9 C10 1.418(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.363(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.352(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.357(9) . ?
C11 C10 1.410(8) . ?
C16 H16 0.9300 . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?

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
O5 Pb1 Cl1 76.02(11) 2_655 . ?
O5 Pb1 O6 50.60(14) 2_655 2_655 ?
O6 Pb1 Cl1 126.46(10) 2_655 . ?
O1 Pb1 Cl1 76.54(12) . . ?
O1 Pb1 O5 79.23(15) . 2_655 ?
O1 Pb1 O6 95.10(16) . 2_655 ?
O3 Pb2 Cl1 71.29(10) . 4_575 ?
O3 Pb2 O5 71.81(13) . 2_655 ?
O3 Pb2 O6 134.73(13) . 2_755 ?
O3 Pb2 O1 79.28(14) . . ?
O3 Pb2 C13 26.53(16) . . ?
O5 Pb2 Cl1 142.11(10) 2_655 4_575 ?
O5 Pb2 C13 75.49(15) 2_655 . ?
O6 Pb2 Cl1 120.17(11) 2_755 4_575 ?
O6 Pb2 O5 92.24(14) 2_755 2_655 ?
O6 Pb2 C13 109.28(16) 2_755 . ?
O1 Pb2 Cl1 96.40(10) . 4_575 ?
O1 Pb2 O5 68.42(13) . 2_655 ?
O1 Pb2 O6 134.71(14) . 2_755 ?
O1 Pb2 C13 104.86(17) . . ?
O4 Pb2 Cl1 81.96(12) . 4_575 ?
O4 Pb2 O3 52.57(14) . . ?
O4 Pb2 O5 82.56(15) . 2_655 ?
O4 Pb2 O6 84.14(14) . 2_755 ?
O4 Pb2 O1 129.88(15) . . ?
O4 Pb2 C13 26.04(16) . . ?
C13 Pb2 Cl1 75.47(13) . 4_575 ?
Pb1 Cl1 Pb2 98.17(5) . 4_576 ?
C13 O3 Pb2 87.6(4) . . ?
Pb1 O5 Pb2 101.73(15) 2_645 2_645 ?
C8 O5 Pb1 100.5(4) . 2_645 ?
C8 O5 Pb2 126.2(4) . 2_645 ?
Pb2 O6 Pb1 101.37(14) 2_745 2_645 ?
C8 O6 Pb1 86.8(4) . 2_645 ?
C8 O6 Pb2 151.9(4) . 2_745 ?
Pb1 O1 Pb2 104.96(15) . . ?
C1 O1 Pb1 102.8(4) . . ?
C1 O1 Pb2 130.6(4) . . ?
C13 O4 Pb2 97.8(4) . . ?
O5 C8 C7 118.3(5) . . ?
O6 C8 O5 120.9(6) . . ?
O6 C8 C7 120.8(5) . . ?
O1 C1 C2 116.5(6) . . ?
O2 C1 O1 122.1(6) . . ?
O2 C1 C2 121.2(6) . . ?
O3 C13 Pb2 65.8(3) . . ?
O3 C13 C14 119.7(6) . . ?
O4 C13 Pb2 56.2(3) . . ?
O4 C13 O3 122.0(6) . . ?
O4 C13 C14 118.4(5) . . ?
C14 C13 Pb2 173.9(4) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 C12 119.9(5) . . ?
C12 C2 C1 119.6(5) . . ?
C9 C7 C8 121.5(6) . . ?
C9 C7 C6 119.9(6) . . ?
C6 C7 C8 118.5(5) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C14 C17 H17 119.6 . . ?
C14 C17 C18 120.9(6) . . ?
C18 C17 H17 119.6 . . ?
C3 C4 C10 118.5(5) . . ?
C5 C4 C3 122.4(5) . . ?
C5 C4 C10 119.0(5) . . ?
C17 C14 C13 118.9(6) . . ?
C17 C14 C15 120.5(6) . . ?
C15 C14 C13 120.6(6) . . ?
C17 C18 C16 122.3(6) . 3_675 ?
C18 C18 C17 118.8(7) 3_675 . ?
C18 C18 C16 118.9(7) 3_675 3_675 ?
C7 C9 H9 119.6 . . ?
C7 C9 C10 120.7(6) . . ?
C10 C9 H9 119.6 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.1 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 H5 119.5 . . ?
C12 C11 H11 118.9 . . ?
C12 C11 C10 122.2(6) . . ?
C10 C11 H11 118.9 . . ?
C18 C16 H16 119.5 3_675 . ?
C15 C16 C18 121.0(6) . 3_675 ?
C15 C16 H16 119.5 . . ?
C2 C12 H12 120.0 . . ?
C11 C12 C2 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C9 C10 C4 118.7(5) . . ?
C11 C10 C4 118.3(5) . . ?
C11 C10 C9 123.0(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.5(6) . . ?
C5 C6 H6 119.8 . . ?

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
Pb1 O5 C8 O6 -12.2(6) 2_645 . . . ?
Pb1 O5 C8 C7 166.3(4) 2_645 . . . ?
Pb1 O6 C8 O5 10.7(6) 2_645 . . . ?
Pb1 O6 C8 C7 -167.8(5) 2_645 . . . ?
Pb1 O1 C1 O2 15.6(7) . . . . ?
Pb1 O1 C1 C2 -159.4(4) . . . . ?
Pb2 O3 C13 O4 1.2(6) . . . . ?
Pb2 O3 C13 C14 -176.9(5) . . . . ?
Pb2 O5 C8 O6 100.9(6) 2_645 . . . ?
Pb2 O5 C8 C7 -80.6(6) 2_645 . . . ?
Pb2 O6 C8 O5 -97.6(9) 2_745 . . . ?
Pb2 O6 C8 C7 83.9(10) 2_745 . . . ?
Pb2 O1 C1 O2 -107.3(6) . . . . ?
Pb2 O1 C1 C2 77.7(7) . . . . ?
Pb2 O4 C13 O3 -1.4(7) . . . . ?
Pb2 O4 C13 C14 176.8(5) . . . . ?
O3 C13 C14 C17 -179.2(6) . . . . ?
O3 C13 C14 C15 3.0(9) . . . . ?
O5 C8 C7 C9 168.8(6) . . . . ?
O5 C8 C7 C6 -13.1(9) . . . . ?
O6 C8 C7 C9 -12.7(9) . . . . ?
O6 C8 C7 C6 165.4(6) . . . . ?
O1 C1 C2 C3 -170.8(5) . . . . ?
O1 C1 C2 C12 13.6(9) . . . . ?
O2 C1 C2 C3 14.2(9) . . . . ?
O2 C1 C2 C12 -161.4(6) . . . . ?
O4 C13 C14 C17 2.7(9) . . . . ?
O4 C13 C14 C15 -175.1(6) . . . . ?
C8 C7 C9 C10 -177.9(5) . . . . ?
C8 C7 C6 C5 179.4(6) . . . . ?
C1 C2 C3 C4 -172.5(5) . . . . ?
C1 C2 C12 C11 170.8(6) . . . . ?
C13 C14 C15 C16 180.0(6) . . . . ?
C2 C3 C4 C5 178.4(5) . . . . ?
C2 C3 C4 C10 1.1(9) . . . . ?
C7 C9 C10 C4 -1.5(9) . . . . ?
C7 C9 C10 C11 176.8(6) . . . . ?
C3 C2 C12 C11 -4.8(9) . . . . ?
C3 C4 C5 C6 -173.1(6) . . . . ?
C3 C4 C10 C9 174.8(6) . . . . ?
C3 C4 C10 C11 -3.6(8) . . . . ?
C17 C14 C15 C16 2.2(9) . . . . ?
C4 C5 C6 C7 -1.7(10) . . . . ?
C14 C17 C18 C18 -1.2(10) . . . 3_675 ?
C14 C17 C18 C16 -178.9(6) . . . 3_675 ?
C14 C15 C16 C18 -1.1(9) . . . 3_675 ?
C18 C17 C14 C13 -178.8(5) . . . . ?
C18 C17 C14 C15 -1.0(9) . . . . ?
C9 C7 C6 C5 -2.5(10) . . . . ?
C5 C4 C10 C9 -2.6(8) . . . . ?
C5 C4 C10 C11 179.1(5) . . . . ?
C12 C2 C3 C4 3.1(9) . . . . ?
C12 C11 C10 C4 1.9(9) . . . . ?
C12 C11 C10 C9 -176.4(6) . . . . ?
C10 C4 C5 C6 4.2(9) . . . . ?
C10 C11 C12 C2 2.3(10) . . . . ?
C6 C7 C9 C10 4.0(9) . . . . ?

_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 2.053
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# 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_Pb-SMOF-Br
_database_code_depnum_ccdc_archive 'CCDC 1950800'
loop_
_audit_author_name
_audit_author_address
'Lu Jian'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_audit_creation_date             2018-12-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            '[Pb4(2,6-ndc)3Br2]n'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H9 Br O6 Pb2'
_chemical_formula_sum            'C18 H9 Br O6 Pb2'
_chemical_formula_weight         815.54
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.0493(4)
_cell_length_b                   12.1823(6)
_cell_length_c                   22.6741(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.064(5)
_cell_angle_gamma                90
_cell_volume                     1670.67(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6610
_cell_measurement_theta_min      3.7640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.242
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23788
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.595
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -33.00   0.50    8.00    --    5.00  45.00 150.00   54
  2  ω    -22.00  78.00   0.50    8.00    --  -11.10  45.00 150.00  200
  3  ω    -41.00  77.00   0.50    8.00    --  -11.10  45.00   0.00  236
  4  ω    -99.00  77.00   0.50    8.00    --  -11.10  45.00 120.00  352
  5  ω    -99.00 -24.00   0.50    8.00    --  -11.10  45.00 150.00  150
  6  ω    -78.00 -53.00   0.50    8.00    --  -11.10  45.00  60.00   50
  7  ω    -18.00  25.00   0.50    8.00    --  -11.10  45.00  60.00   86
  8  ω    -33.00  37.00   0.50    8.00    --  -11.10  45.00  30.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0594806000
_diffrn_orient_matrix_UB_12      0.0020767000
_diffrn_orient_matrix_UB_13      0.0266272000
_diffrn_orient_matrix_UB_21      -0.1008039000
_diffrn_orient_matrix_UB_22      -0.0050560000
_diffrn_orient_matrix_UB_23      -0.0162485000
_diffrn_orient_matrix_UB_31      0.0069617000
_diffrn_orient_matrix_UB_32      -0.0579950000
_diffrn_orient_matrix_UB_33      0.0023164000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3206
_reflns_number_total             3803
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (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         2.172
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.165
_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)+(0.0122P)²+36.0417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C6(H6), C17(H17), C3(H3), C12(H12), C4(H4), C18(H18),
 C10(H10)
;
_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 0.07160(7) 0.34679(4) 0.79532(2) 0.02595(12) Uani 1 1 d . . . . .
Pb2 Pb 0.57770(7) 0.57410(4) 0.77275(2) 0.02594(12) Uani 1 1 d . . . . .
Br1 Br 1.0770(2) 0.62460(12) 0.76096(7) 0.0469(4) Uani 1 1 d . . . . .
O6 O 0.0949(14) 0.2296(7) 0.8809(4) 0.034(2) Uani 1 1 d . . . . .
O5 O 0.3720(12) 0.2095(7) 0.8196(4) 0.0287(18) Uani 1 1 d . . . . .
O4 O 0.7352(14) 0.0538(7) 0.3570(4) 0.033(2) Uani 1 1 d . . . . .
O3 O 0.3726(13) 0.0432(7) 0.3471(4) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.6621(17) 0.4269(8) 0.7112(4) 0.045(2) Uani 1 1 d . . . . .
C8 C 0.541(2) 0.0698(9) 0.3769(5) 0.026(2) Uani 1 1 d . . . . .
C13 C 0.2785(19) 0.1882(9) 0.8685(5) 0.024(2) Uani 1 1 d . . . . .
O1 O 0.3291(18) 0.3518(11) 0.7121(4) 0.066(3) Uani 1 1 d . . . . .
C1 C 0.514(2) 0.3659(10) 0.6898(5) 0.031(3) Uani 1 1 d . . . . .
C15 C 0.2892(18) 0.0875(9) 0.9627(5) 0.025(2) Uani 1 1 d . . . . .
H15 H 0.148375 0.114630 0.969712 0.030 Uiso 1 1 calc R . . . .
C14 C 0.3894(18) 0.1136(9) 0.9115(5) 0.024(2) Uani 1 1 d . . . . .
C5 C 0.6484(19) 0.2125(10) 0.5234(5) 0.028(3) Uani 1 1 d . . . . .
C2 C 0.5626(19) 0.3049(9) 0.6338(5) 0.025(2) Uani 1 1 d . . . . .
C9 C 0.3140(19) 0.0919(9) 0.4661(5) 0.027(3) Uani 1 1 d . . . . .
H9 H 0.203419 0.052359 0.446636 0.032 Uiso 1 1 calc R . . . .
C6 C 0.6775(19) 0.1695(9) 0.4661(5) 0.027(3) Uani 1 1 d . . . . .
H6 H 0.811814 0.180581 0.447681 0.033 Uiso 1 1 calc R . . . .
C7 C 0.5175(19) 0.1132(10) 0.4372(5) 0.026(2) Uani 1 1 d . . . . .
C17 C 0.2898(19) -0.0089(10) 1.0586(5) 0.029(3) Uani 1 1 d . . . . .
H17 H 0.148395 0.016930 1.066082 0.035 Uiso 1 1 calc R . . . .
C16 C 0.3919(18) 0.0210(9) 1.0052(5) 0.027(3) Uani 1 1 d . . . . .
C3 C 0.769(2) 0.3220(10) 0.6063(6) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.877603 0.364166 0.624927 0.040 Uiso 1 1 calc R . . . .
C12 C 0.405(2) 0.2404(10) 0.6066(5) 0.030(3) Uani 1 1 d . . . . .
H12 H 0.271736 0.228070 0.625265 0.036 Uiso 1 1 calc R . . . .
C4 C 0.806(2) 0.2769(10) 0.5531(5) 0.031(3) Uani 1 1 d . . . . .
H4 H 0.941678 0.289119 0.535517 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4418(19) 0.1921(10) 0.5508(5) 0.026(3) Uani 1 1 d . . . . .
C18 C 0.3930(19) -0.0745(10) 1.0993(5) 0.029(3) Uani 1 1 d . . . . .
H18 H 0.321879 -0.093554 1.133794 0.035 Uiso 1 1 calc R . . . .
C10 C 0.2804(19) 0.1286(10) 0.5213(5) 0.030(3) Uani 1 1 d . . . . .
H10 H 0.149222 0.111639 0.540047 0.036 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 3.1179(14) 2_646 ?
Pb1 O6 2.411(8) . ?
Pb1 O5 2.522(8) . ?
Pb1 O3 2.532(8) 4_566 ?
Pb1 C13 2.825(11) . ?
Pb1 O1 2.470(10) . ?
Pb2 Br1 3.0991(14) . ?
Pb2 Br1 3.0972(14) 1_455 ?
Pb2 O5 2.687(8) 2_656 ?
Pb2 O4 2.631(8) 4_566 ?
Pb2 O3 2.549(8) 4_566 ?
Pb2 O2 2.335(9) . ?
O6 C13 1.257(13) . ?
O5 C13 1.282(14) . ?
O4 C8 1.281(14) . ?
O3 C8 1.255(13) . ?
O2 C1 1.255(15) . ?
C8 C7 1.475(16) . ?
C13 C14 1.483(15) . ?
O1 C1 1.248(16) . ?
C1 C2 1.504(16) . ?
C15 H15 0.9300 . ?
C15 C14 1.359(16) . ?
C15 C16 1.395(16) . ?
C14 C18 1.425(15) 3_657 ?
C5 C6 1.416(16) . ?
C5 C4 1.399(17) . ?
C5 C11 1.427(16) . ?
C2 C3 1.420(17) . ?
C2 C12 1.372(17) . ?
C9 H9 0.9300 . ?
C9 C7 1.429(16) . ?
C9 C10 1.347(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.346(16) . ?
C17 H17 0.9300 . ?
C17 C16 1.417(17) . ?
C17 C18 1.362(16) . ?
C16 C16 1.43(2) 3_657 ?
C3 H3 0.9300 . ?
C3 C4 1.348(17) . ?
C12 H12 0.9300 . ?
C12 C11 1.418(16) . ?
C4 H4 0.9300 . ?
C11 C10 1.406(16) . ?
C18 H18 0.9300 . ?
C10 H10 0.9300 . ?

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
O6 Pb1 Br1 80.1(2) . 2_646 ?
O6 Pb1 O5 53.2(3) . . ?
O6 Pb1 O3 84.8(3) . 4_566 ?
O6 Pb1 C13 26.3(3) . . ?
O6 Pb1 O1 127.0(4) . . ?
O5 Pb1 Br1 73.43(18) . 2_646 ?
O5 Pb1 O3 75.0(3) . 4_566 ?
O5 Pb1 C13 27.0(3) . . ?
O3 Pb1 Br1 148.08(18) 4_566 2_646 ?
O3 Pb1 C13 77.5(3) 4_566 . ?
C13 Pb1 Br1 76.6(2) . 2_646 ?
O1 Pb1 Br1 83.7(3) . 2_646 ?
O1 Pb1 O5 73.8(4) . . ?
O1 Pb1 O3 83.3(3) . 4_566 ?
O1 Pb1 C13 100.8(4) . . ?
Br1 Pb2 Br1 154.99(5) 1_455 . ?
O5 Pb2 Br1 86.31(16) 2_656 1_455 ?
O5 Pb2 Br1 71.71(16) 2_656 . ?
O4 Pb2 Br1 80.78(19) 4_566 . ?
O4 Pb2 Br1 121.38(19) 4_566 1_455 ?
O4 Pb2 O5 152.2(3) 4_566 2_656 ?
O3 Pb2 Br1 130.95(17) 4_566 . ?
O3 Pb2 Br1 71.41(17) 4_566 1_455 ?
O3 Pb2 O5 157.3(2) 4_566 2_656 ?
O3 Pb2 O4 50.4(3) 4_566 4_566 ?
O2 Pb2 Br1 109.0(3) . 1_455 ?
O2 Pb2 Br1 82.9(3) . . ?
O2 Pb2 O5 88.6(3) . 2_656 ?
O2 Pb2 O4 84.2(3) . 4_566 ?
O2 Pb2 O3 94.6(3) . 4_566 ?
Pb2 Br1 Pb1 118.81(4) 1_655 2_656 ?
Pb2 Br1 Pb1 86.19(3) . 2_656 ?
Pb2 Br1 Pb2 154.99(5) 1_655 . ?
C13 O6 Pb1 95.6(7) . . ?
Pb1 O5 Pb2 109.2(3) . 2_646 ?
C13 O5 Pb1 89.8(6) . . ?
C13 O5 Pb2 127.5(7) . 2_646 ?
C8 O4 Pb2 91.3(7) . 4_565 ?
Pb1 O3 Pb2 110.2(3) 4_565 4_565 ?
C8 O3 Pb1 133.0(7) . 4_565 ?
C8 O3 Pb2 95.8(7) . 4_565 ?
C1 O2 Pb2 121.6(8) . . ?
O4 C8 C7 119.0(10) . . ?
O3 C8 O4 120.8(11) . . ?
O3 C8 C7 120.1(11) . . ?
O6 C13 Pb1 58.2(6) . . ?
O6 C13 O5 121.2(10) . . ?
O6 C13 C14 119.4(10) . . ?
O5 C13 Pb1 63.2(6) . . ?
O5 C13 C14 119.4(10) . . ?
C14 C13 Pb1 174.3(8) . . ?
C1 O1 Pb1 153.6(9) . . ?
O2 C1 C2 118.0(12) . . ?
O1 C1 O2 124.3(12) . . ?
O1 C1 C2 117.7(12) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.7(10) . . ?
C16 C15 H15 119.1 . . ?
C15 C14 C13 120.1(10) . . ?
C15 C14 C18 119.7(10) . 3_657 ?
C18 C14 C13 120.1(11) 3_657 . ?
C6 C5 C11 117.3(10) . . ?
C4 C5 C6 123.7(11) . . ?
C4 C5 C11 119.0(11) . . ?
C3 C2 C1 119.0(11) . . ?
C12 C2 C1 121.1(11) . . ?
C12 C2 C3 119.7(11) . . ?
C7 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C10 C9 C7 120.8(11) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.3(11) . . ?
C7 C6 H6 118.8 . . ?
C9 C7 C8 117.3(10) . . ?
C6 C7 C8 123.5(11) . . ?
C6 C7 C9 119.1(11) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.8(11) . . ?
C15 C16 C17 122.9(10) . . ?
C15 C16 C16 119.5(14) . 3_657 ?
C17 C16 C16 117.7(13) . 3_657 ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(12) . . ?
C4 C3 H3 120.1 . . ?
C2 C12 H12 119.3 . . ?
C2 C12 C11 121.3(12) . . ?
C11 C12 H12 119.3 . . ?
C5 C4 H4 118.8 . . ?
C3 C4 C5 122.3(12) . . ?
C3 C4 H4 118.8 . . ?
C12 C11 C5 117.9(11) . . ?
C10 C11 C5 119.7(11) . . ?
C10 C11 C12 122.3(11) . . ?
C14 C18 H18 120.2 3_657 . ?
C17 C18 C14 119.6(11) . 3_657 ?
C17 C18 H18 120.2 . . ?
C9 C10 C11 120.5(11) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?

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
Pb1 O6 C13 O5 -5.7(11) . . . . ?
Pb1 O6 C13 C14 174.0(9) . . . . ?
Pb1 O5 C13 O6 5.5(11) . . . . ?
Pb1 O5 C13 C14 -174.3(9) . . . . ?
Pb1 O3 C8 O4 -111.0(11) 4_565 . . . ?
Pb1 O3 C8 C7 73.2(14) 4_565 . . . ?
Pb1 O1 C1 O2 -26(3) . . . . ?
Pb1 O1 C1 C2 153.4(18) . . . . ?
Pb2 O5 C13 Pb1 -114.3(7) 2_646 . . . ?
Pb2 O5 C13 O6 -108.8(11) 2_646 . . . ?
Pb2 O5 C13 C14 71.4(12) 2_646 . . . ?
Pb2 O4 C8 O3 -13.2(11) 4_565 . . . ?
Pb2 O4 C8 C7 162.6(9) 4_565 . . . ?
Pb2 O3 C8 O4 13.7(11) 4_565 . . . ?
Pb2 O3 C8 C7 -162.1(9) 4_565 . . . ?
Pb2 O2 C1 O1 -24.6(18) . . . . ?
Pb2 O2 C1 C2 155.8(8) . . . . ?
O6 C13 C14 C15 2.3(17) . . . . ?
O6 C13 C14 C18 -173.9(11) . . . 3_657 ?
O5 C13 C14 C15 -177.9(10) . . . . ?
O5 C13 C14 C18 5.9(16) . . . 3_657 ?
O4 C8 C7 C9 -156.9(10) . . . . ?
O4 C8 C7 C6 22.2(17) . . . . ?
O3 C8 C7 C9 18.9(16) . . . . ?
O3 C8 C7 C6 -162.0(11) . . . . ?
O2 C1 C2 C3 -2.4(17) . . . . ?
O2 C1 C2 C12 -177.3(11) . . . . ?
O1 C1 C2 C3 177.9(12) . . . . ?
O1 C1 C2 C12 3.1(18) . . . . ?
C1 C2 C3 C4 -173.3(11) . . . . ?
C1 C2 C12 C11 173.3(10) . . . . ?
C14 C15 C16 C17 -179.0(11) . . . . ?
C14 C15 C16 C16 0(2) . . . 3_657 ?
C5 C6 C7 C8 178.4(11) . . . . ?
C5 C6 C7 C9 -2.5(17) . . . . ?
C5 C11 C10 C9 -3.8(18) . . . . ?
C2 C3 C4 C5 -0.4(19) . . . . ?
C2 C12 C11 C5 0.1(17) . . . . ?
C2 C12 C11 C10 -178.0(11) . . . . ?
C6 C5 C4 C3 176.1(12) . . . . ?
C6 C5 C11 C12 -176.1(11) . . . . ?
C6 C5 C11 C10 2.0(17) . . . . ?
C7 C9 C10 C11 2.5(18) . . . . ?
C16 C15 C14 C13 -177.5(10) . . . . ?
C16 C15 C14 C18 -1.3(18) . . . 3_657 ?
C16 C17 C18 C14 0.7(18) . . . 3_657 ?
C3 C2 C12 C11 -1.5(17) . . . . ?
C12 C2 C3 C4 1.6(18) . . . . ?
C12 C11 C10 C9 174.3(11) . . . . ?
C4 C5 C6 C7 -176.0(12) . . . . ?
C4 C5 C11 C12 1.1(17) . . . . ?
C4 C5 C11 C10 179.3(11) . . . . ?
C11 C5 C6 C7 1.1(17) . . . . ?
C11 C5 C4 C3 -1.0(19) . . . . ?
C18 C17 C16 C15 179.6(12) . . . . ?
C18 C17 C16 C16 1(2) . . . 3_657 ?
C10 C9 C7 C8 179.8(11) . . . . ?
C10 C9 C7 C6 0.7(17) . . . . ?

_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 5.062
_oxdiff_exptl_absorpt_empirical_full_min 0.557
