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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2153438'
loop_
_audit_author_name
_audit_author_address
'Liming Zhang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-02-20 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H24 Cl O6 Pb, Cl3 Mn'
_chemical_formula_sum            'C12 H24 Cl4 Mn O6 Pb'
_chemical_formula_weight         668.24
_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'
Mn Mn 0.3368 0.7283 '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                   7.6866(15)
_cell_length_b                   11.591(3)
_cell_length_c                   12.678(3)
_cell_angle_alpha                104.739(7)
_cell_angle_beta                 105.642(6)
_cell_angle_gamma                90.148(7)
_cell_volume                     1048.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.461
_shelx_estimated_absorpt_T_min   0.341
_exptl_absorpt_coefficient_mu    9.149
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1480 before and 0.0875 after correction.
The Ratio of minimum to maximum transmission is 0.3383.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13799
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.831
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4359
_reflns_number_total             4890
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.568
_refine_diff_density_min         -2.184
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0355
_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)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
;
_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 0.62549(2) 0.30777(2) 0.22481(2) 0.01675(8) Uani 1 1 d . . . . .
Cl4 Cl 0.71979(18) 0.26610(13) 0.04206(11) 0.0236(3) Uani 1 1 d . . . . .
O1 O 0.6495(5) 0.0789(3) 0.2256(3) 0.0210(8) Uani 1 1 d . . . . .
O2 O 0.3377(5) 0.1434(3) 0.0999(3) 0.0218(8) Uani 1 1 d . . . . .
O3 O 0.2951(5) 0.3843(4) 0.1157(3) 0.0241(9) Uani 1 1 d . . . . .
O4 O 0.6041(5) 0.5403(3) 0.1983(3) 0.0247(9) Uani 1 1 d . . . . .
O5 O 0.9160(5) 0.4751(4) 0.3322(3) 0.0244(9) Uani 1 1 d . . . . .
O6 O 0.9538(5) 0.2340(3) 0.3080(3) 0.0217(8) Uani 1 1 d . . . . .
C1 C 0.5089(7) -0.0108(5) 0.1559(5) 0.0224(12) Uani 1 1 d . . . . .
H1A H 0.511351 -0.079185 0.189736 0.027 Uiso 1 1 calc R U . . .
H1B H 0.525903 -0.040493 0.079211 0.027 Uiso 1 1 calc R U . . .
C2 C 0.3327(7) 0.0445(5) 0.1485(5) 0.0233(12) Uani 1 1 d . . . . .
H2A H 0.231535 -0.014923 0.100165 0.028 Uiso 1 1 calc R U . . .
H2B H 0.314686 0.072793 0.225069 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1626(7) 0.1864(5) 0.0660(5) 0.0238(12) Uani 1 1 d . . . . .
H3A H 0.111153 0.209000 0.131427 0.029 Uiso 1 1 calc R U . . .
H3B H 0.079625 0.123230 0.005463 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1835(8) 0.2926(6) 0.0233(5) 0.0262(13) Uani 1 1 d . . . . .
H4A H 0.240632 0.270969 -0.039608 0.031 Uiso 1 1 calc R U . . .
H4B H 0.063339 0.321470 -0.005518 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2978(8) 0.4953(5) 0.0870(5) 0.0272(13) Uani 1 1 d . . . . .
H5A H 0.174818 0.524275 0.072278 0.033 Uiso 1 1 calc R U . . .
H5B H 0.338232 0.484949 0.017534 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4266(8) 0.5840(5) 0.1850(5) 0.0269(13) Uani 1 1 d . . . . .
H6A H 0.426951 0.663478 0.169443 0.032 Uiso 1 1 calc R U . . .
H6B H 0.389319 0.591962 0.255265 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7405(9) 0.6286(5) 0.2751(5) 0.0292(14) Uani 1 1 d . . . . .
H7A H 0.717269 0.652505 0.350460 0.035 Uiso 1 1 calc R U . . .
H7B H 0.740270 0.700423 0.246344 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9190(9) 0.5756(6) 0.2846(6) 0.0333(15) Uani 1 1 d . . . . .
H8A H 0.939964 0.548738 0.208674 0.040 Uiso 1 1 calc R U . . .
H8B H 1.017966 0.636013 0.334235 0.040 Uiso 1 1 calc R U . . .
C9 C 1.0911(8) 0.4302(5) 0.3576(6) 0.0294(14) Uani 1 1 d . . . . .
H9A H 1.179017 0.491882 0.416628 0.035 Uiso 1 1 calc R U . . .
H9B H 1.134054 0.408775 0.288642 0.035 Uiso 1 1 calc R U . . .
C10 C 1.0752(7) 0.3223(5) 0.3991(5) 0.0270(13) Uani 1 1 d . . . . .
H10A H 1.195537 0.291009 0.421500 0.032 Uiso 1 1 calc R U . . .
H10B H 1.027128 0.342926 0.466031 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9567(7) 0.1197(5) 0.3317(5) 0.0229(12) Uani 1 1 d . . . . .
H11A H 0.922626 0.125698 0.402793 0.027 Uiso 1 1 calc R U . . .
H11B H 1.079780 0.091139 0.341254 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8245(7) 0.0346(5) 0.2344(5) 0.0254(13) Uani 1 1 d . . . . .
H12A H 0.858179 0.028721 0.163212 0.031 Uiso 1 1 calc R U . . .
H12B H 0.824229 -0.046049 0.247481 0.031 Uiso 1 1 calc R U . . .
Mn1 Mn 0.63012(11) 0.13029(8) 0.55954(7) 0.02077(19) Uani 1 1 d . . . . .
Cl1 Cl 0.67048(18) -0.06292(12) 0.44002(12) 0.0237(3) Uani 1 1 d . . . . .
Cl2 Cl 0.83855(18) 0.16944(13) 0.73600(12) 0.0262(3) Uani 1 1 d . . . . .
Cl3 Cl 0.5964(2) 0.28978(13) 0.47672(12) 0.0279(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cl4 2.5426(14) . ?
Pb1 O1 2.662(4) . ?
Pb1 O2 2.754(4) . ?
Pb1 O3 2.809(4) . ?
Pb1 O4 2.800(4) . ?
Pb1 O5 2.756(4) . ?
Pb1 O6 2.692(4) . ?
O1 C1 1.429(6) . ?
O1 C12 1.427(6) . ?
O2 C2 1.438(6) . ?
O2 C3 1.430(6) . ?
O3 C4 1.434(7) . ?
O3 C5 1.425(7) . ?
O4 C6 1.439(7) . ?
O4 C7 1.425(7) . ?
O5 C8 1.445(7) . ?
O5 C9 1.428(7) . ?
O6 C10 1.437(7) . ?
O6 C11 1.430(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.490(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.489(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.504(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.492(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.492(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.493(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
Mn1 Cl1 2.4368(17) . ?
Mn1 Cl1 2.4390(16) 2_656 ?
Mn1 Cl2 2.3075(17) . ?
Mn1 Cl3 2.3305(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl4 Pb1 O1 90.44(9) . . ?
Cl4 Pb1 O2 85.11(9) . . ?
Cl4 Pb1 O3 90.25(9) . . ?
Cl4 Pb1 O4 83.04(9) . . ?
Cl4 Pb1 O5 90.28(9) . . ?
Cl4 Pb1 O6 83.28(9) . . ?
O1 Pb1 O2 60.26(11) . . ?
O1 Pb1 O3 119.77(11) . . ?
O1 Pb1 O4 173.35(11) . . ?
O1 Pb1 O5 121.78(11) . . ?
O1 Pb1 O6 61.52(11) . . ?
O2 Pb1 O3 59.82(11) . . ?
O2 Pb1 O4 117.60(11) . . ?
O2 Pb1 O5 175.03(10) . . ?
O4 Pb1 O3 59.22(11) . . ?
O5 Pb1 O3 118.44(12) . . ?
O5 Pb1 O4 59.79(11) . . ?
O6 Pb1 O2 120.31(11) . . ?
O6 Pb1 O3 173.45(11) . . ?
O6 Pb1 O4 118.65(12) . . ?
O6 Pb1 O5 60.80(12) . . ?
C1 O1 Pb1 121.7(3) . . ?
C12 O1 Pb1 116.4(3) . . ?
C12 O1 C1 111.5(4) . . ?
C2 O2 Pb1 111.9(3) . . ?
C3 O2 Pb1 118.3(3) . . ?
C3 O2 C2 112.1(4) . . ?
C4 O3 Pb1 113.7(3) . . ?
C5 O3 Pb1 118.2(3) . . ?
C5 O3 C4 111.5(4) . . ?
C6 O4 Pb1 114.7(3) . . ?
C7 O4 Pb1 117.0(3) . . ?
C7 O4 C6 111.4(4) . . ?
C8 O5 Pb1 115.8(3) . . ?
C9 O5 Pb1 116.6(3) . . ?
C9 O5 C8 110.8(5) . . ?
C10 O6 Pb1 114.7(3) . . ?
C11 O6 Pb1 116.6(3) . . ?
C11 O6 C10 111.6(4) . . ?
O1 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
O1 C1 C2 107.7(5) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
O2 C2 C1 107.6(4) . . ?
O2 C2 H2A 110.2 . . ?
O2 C2 H2B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O2 C3 H3A 110.1 . . ?
O2 C3 H3B 110.1 . . ?
O2 C3 C4 108.1(4) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
O3 C4 C3 108.1(4) . . ?
O3 C4 H4A 110.1 . . ?
O3 C4 H4B 110.1 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
O3 C5 H5A 110.1 . . ?
O3 C5 H5B 110.1 . . ?
O3 C5 C6 108.1(5) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
O4 C6 C5 107.5(5) . . ?
O4 C6 H6A 110.2 . . ?
O4 C6 H6B 110.2 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
O4 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
O4 C7 C8 107.9(5) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
O5 C8 C7 108.1(5) . . ?
O5 C8 H8A 110.1 . . ?
O5 C8 H8B 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
O5 C9 H9A 110.1 . . ?
O5 C9 H9B 110.1 . . ?
O5 C9 C10 107.8(5) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
O6 C10 C9 107.6(5) . . ?
O6 C10 H10A 110.2 . . ?
O6 C10 H10B 110.2 . . ?
C9 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
O6 C11 H11A 110.1 . . ?
O6 C11 H11B 110.1 . . ?
O6 C11 C12 108.0(4) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
O1 C12 C11 107.8(5) . . ?
O1 C12 H12A 110.2 . . ?
O1 C12 H12B 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
Cl1 Mn1 Cl1 92.23(5) . 2_656 ?
Cl2 Mn1 Cl1 110.65(6) . . ?
Cl2 Mn1 Cl1 113.04(6) . 2_656 ?
Cl2 Mn1 Cl3 114.78(6) . . ?
Cl3 Mn1 Cl1 107.45(6) . 2_656 ?
Cl3 Mn1 Cl1 116.53(6) . . ?
Mn1 Cl1 Mn1 87.77(5) . 2_656 ?

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 O1 C1 C2 -34.5(5) . . . . ?
Pb1 O1 C12 C11 49.9(5) . . . . ?
Pb1 O2 C2 C1 -57.3(5) . . . . ?
Pb1 O2 C3 C4 44.3(5) . . . . ?
Pb1 O3 C4 C3 52.7(5) . . . . ?
Pb1 O3 C5 C6 -41.8(5) . . . . ?
Pb1 O4 C6 C5 -55.0(5) . . . . ?
Pb1 O4 C7 C8 44.7(6) . . . . ?
Pb1 O5 C8 C7 52.1(6) . . . . ?
Pb1 O5 C9 C10 -41.1(6) . . . . ?
Pb1 O6 C10 C9 -55.8(5) . . . . ?
Pb1 O6 C11 C12 44.3(5) . . . . ?
O1 C1 C2 O2 59.3(6) . . . . ?
O2 C3 C4 O3 -63.4(6) . . . . ?
O3 C5 C6 O4 62.8(6) . . . . ?
O4 C7 C8 O5 -62.7(6) . . . . ?
O5 C9 C10 O6 62.8(6) . . . . ?
O6 C11 C12 O1 -60.6(6) . . . . ?
C1 O1 C12 C11 -164.4(4) . . . . ?
C2 O2 C3 C4 176.7(4) . . . . ?
C3 O2 C2 C1 167.2(5) . . . . ?
C4 O3 C5 C6 -176.4(4) . . . . ?
C5 O3 C4 C3 -170.6(4) . . . . ?
C6 O4 C7 C8 179.5(5) . . . . ?
C7 O4 C6 C5 169.2(5) . . . . ?
C8 O5 C9 C10 -176.4(5) . . . . ?
C9 O5 C8 C7 -172.3(5) . . . . ?
C10 O6 C11 C12 178.8(4) . . . . ?
C11 O6 C10 C9 168.8(4) . . . . ?
C12 O1 C1 C2 -178.1(4) . . . . ?


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

data_pmc186_0m
_database_code_depnum_ccdc_archive 'CCDC 2153441'
loop_
_audit_author_name
_audit_author_address
'Liming Zhang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-02-20 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_pmc186_0m           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03667 Ang.
RESPONSE: The thermal-induced atom vibrations (under 400 K) make it difficult to locate the exact position of the carbon atoms.
;
# Added during the CSD deposition process: ??? 20 ?? 2022 01:17 ??
# end Validation Reply Form

_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H24 Cl O6 Pb, Cl3 Mn'
_chemical_formula_sum            'C12 H24 Cl4 Mn O6 Pb'
_chemical_formula_weight         668.24
_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'
Mn Mn 0.3368 0.7283 '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                   7.883(3)
_cell_length_b                   11.619(5)
_cell_length_c                   13.058(5)
_cell_angle_alpha                103.837(14)
_cell_angle_beta                 107.563(13)
_cell_angle_gamma                90.337(14)
_cell_volume                     1103.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8651
_cell_measurement_temperature    400.0
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.355
_exptl_absorpt_coefficient_mu    8.698
_exptl_absorpt_correction_T_max  0.0908
_exptl_absorpt_correction_T_min  0.0336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1504 before and 0.1040 after correction.
The Ratio of minimum to maximum transmission is 0.3700.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.0
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10400
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.278
_diffrn_reflns_theta_min         2.143
_diffrn_ambient_temperature      400.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3307
_reflns_number_total             3860
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.493
_refine_diff_density_min         -3.511
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1407P)²+5.9054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C8(H8A,H8B), C7(H7A,H7B), C12(H12A,H12B), C11(H11A,H11B), C4(H4A,
 H4B), C10(H10A,H10B), C9(H9A,H9B), C1(H1A,H1B), C6(H6A,H6B), C3(H3A,H3B),
 C5(H5A,H5B)
;
_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 0.37329(6) 0.69253(4) 0.77509(4) 0.0496(3) Uani 1 1 d . . . . .
Mn1 Mn 0.3717(3) 0.8678(2) 0.4430(2) 0.0609(6) Uani 1 1 d . . . . .
Cl1 Cl 0.3344(5) 1.0610(4) 0.5566(4) 0.0677(10) Uani 1 1 d . . . . .
Cl4 Cl 0.2888(6) 0.7295(4) 0.9524(4) 0.0749(11) Uani 1 1 d . . . . .
Cl2 Cl 0.1640(7) 0.8276(4) 0.2686(5) 0.0808(12) Uani 1 1 d . . . . .
Cl3 Cl 0.4090(8) 0.7124(4) 0.5292(4) 0.0826(13) Uani 1 1 d . . . . .
O5 O 0.7068(18) 0.6212(13) 0.8824(12) 0.080(4) Uani 1 1 d . . . . .
O6 O 0.6603(17) 0.8577(11) 0.8949(13) 0.079(4) Uani 1 1 d . . . . .
O3 O 0.089(2) 0.5253(14) 0.6703(13) 0.090(4) Uani 1 1 d . . . . .
O1 O 0.343(2) 0.9218(11) 0.7735(14) 0.083(4) Uani 1 1 d . . . . .
O4 O 0.406(3) 0.4605(10) 0.7988(13) 0.093(5) Uani 1 1 d . . . . .
O2 O 0.0490(18) 0.7665(14) 0.6922(12) 0.083(4) Uani 1 1 d . . . . .
C2 C 0.048(3) 0.881(2) 0.667(2) 0.087(6) Uani 1 1 d . . . . .
H2A H 0.082834 0.875566 0.601346 0.105 Uiso 1 1 calc R U . . .
H2B H -0.070603 0.908733 0.654507 0.105 Uiso 1 1 calc R U . . .
C8 C 0.705(4) 0.508(2) 0.906(3) 0.107(9) Uani 1 1 d . . . . .
H8A H 0.671645 0.514296 0.972966 0.128 Uiso 1 1 calc R U . . .
H8B H 0.824012 0.479813 0.919510 0.128 Uiso 1 1 calc R U . . .
C7 C 0.580(4) 0.423(2) 0.814(2) 0.111(9) Uani 1 1 d . . . . .
H7A H 0.612563 0.417050 0.747334 0.134 Uiso 1 1 calc R U . . .
H7B H 0.583822 0.345059 0.829344 0.134 Uiso 1 1 calc R U . . .
C12 C 0.487(3) 1.0110(18) 0.8447(19) 0.085(6) Uani 1 1 d . . . . .
H12A H 0.475158 1.036379 0.918332 0.102 Uiso 1 1 calc R U . . .
H12B H 0.482868 1.079993 0.814546 0.102 Uiso 1 1 calc R U . . .
C11 C 0.659(3) 0.9581(19) 0.851(2) 0.091(7) Uani 1 1 d . . . . .
H11A H 0.672318 0.934251 0.777465 0.109 Uiso 1 1 calc R U . . .
H11B H 0.757425 1.015865 0.898244 0.109 Uiso 1 1 calc R U . . .
C4 C -0.089(3) 0.572(2) 0.638(3) 0.112(10) Uani 1 1 d . . . . .
H4A H -0.170849 0.513208 0.577434 0.135 Uiso 1 1 calc R U . . .
H4B H -0.135131 0.587859 0.700440 0.135 Uiso 1 1 calc R U . . .
C10 C 0.833(3) 0.816(2) 0.930(2) 0.093(7) Uani 1 1 d . . . . .
H10A H 0.913036 0.877131 0.989057 0.112 Uiso 1 1 calc R U . . .
H10B H 0.881296 0.796838 0.868378 0.112 Uiso 1 1 calc R U . . .
C9 C 0.817(3) 0.709(2) 0.970(2) 0.100(7) Uani 1 1 d . . . . .
H9A H 0.934487 0.680665 0.995945 0.120 Uiso 1 1 calc R U . . .
H9B H 0.767832 0.727294 1.030599 0.120 Uiso 1 1 calc R U . . .
C1 C 0.172(3) 0.962(2) 0.760(2) 0.099(7) Uani 1 1 d . . . . .
H1A H 0.170331 1.041034 0.748079 0.118 Uiso 1 1 calc R U . . .
H1B H 0.138914 0.965369 0.826814 0.118 Uiso 1 1 calc R U . . .
C6 C 0.262(4) 0.3730(18) 0.722(2) 0.110(9) Uani 1 1 d . . . . .
H6A H 0.260625 0.302148 0.748336 0.131 Uiso 1 1 calc R U . . .
H6B H 0.278337 0.350593 0.648939 0.131 Uiso 1 1 calc R U . . .
C3 C -0.073(3) 0.681(2) 0.604(2) 0.101(8) Uani 1 1 d . . . . .
H3A H -0.032412 0.664190 0.539457 0.121 Uiso 1 1 calc R U . . .
H3B H -0.189499 0.711952 0.584049 0.121 Uiso 1 1 calc R U . . .
C5 C 0.092(5) 0.429(3) 0.714(2) 0.130(12) Uani 1 1 d . . . . .
H5A H -0.007461 0.371354 0.667719 0.156 Uiso 1 1 calc R U . . .
H5B H 0.078774 0.454072 0.787619 0.156 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cl4 2.540(4) . ?
Pb1 O5 2.814(13) . ?
Pb1 O6 2.762(13) . ?
Pb1 O3 2.738(13) . ?
Pb1 O1 2.681(12) . ?
Pb1 O4 2.791(11) . ?
Pb1 O2 2.692(14) . ?
Mn1 Cl1 2.454(5) 2_676 ?
Mn1 Cl1 2.451(5) . ?
Mn1 Cl2 2.306(6) . ?
Mn1 Cl3 2.322(5) . ?
O5 C8 1.43(3) . ?
O5 C9 1.39(3) . ?
O6 C11 1.42(3) . ?
O6 C10 1.43(3) . ?
O3 C4 1.48(3) . ?
O3 C5 1.37(3) . ?
O1 C12 1.45(3) . ?
O1 C1 1.41(3) . ?
O4 C7 1.41(3) . ?
O4 C6 1.47(3) . ?
O2 C2 1.44(3) . ?
O2 C3 1.42(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.43(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.45(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.48(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.45(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.48(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.48(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl4 Pb1 O5 90.9(3) . . ?
Cl4 Pb1 O6 86.3(3) . . ?
Cl4 Pb1 O3 90.0(3) . . ?
Cl4 Pb1 O1 90.4(3) . . ?
Cl4 Pb1 O4 84.2(3) . . ?
Cl4 Pb1 O2 83.5(3) . . ?
O6 Pb1 O5 59.0(4) . . ?
O6 Pb1 O4 117.3(5) . . ?
O3 Pb1 O5 119.3(5) . . ?
O3 Pb1 O6 175.9(4) . . ?
O3 Pb1 O4 60.4(5) . . ?
O1 Pb1 O5 119.2(5) . . ?
O1 Pb1 O6 60.4(5) . . ?
O1 Pb1 O3 121.5(5) . . ?
O1 Pb1 O4 174.3(4) . . ?
O1 Pb1 O2 60.5(5) . . ?
O4 Pb1 O5 59.4(5) . . ?
O2 Pb1 O5 174.3(4) . . ?
O2 Pb1 O6 119.8(4) . . ?
O2 Pb1 O3 61.5(5) . . ?
O2 Pb1 O4 120.3(5) . . ?
Cl1 Mn1 Cl1 91.69(15) . 2_676 ?
Cl2 Mn1 Cl1 112.1(2) . 2_676 ?
Cl2 Mn1 Cl1 110.79(19) . . ?
Cl2 Mn1 Cl3 115.7(2) . . ?
Cl3 Mn1 Cl1 115.7(2) . . ?
Cl3 Mn1 Cl1 108.3(2) . 2_676 ?
Mn1 Cl1 Mn1 88.31(15) . 2_676 ?
C8 O5 Pb1 116.3(13) . . ?
C9 O5 Pb1 115.0(13) . . ?
C9 O5 C8 113(2) . . ?
C11 O6 Pb1 113.0(13) . . ?
C11 O6 C10 113.7(17) . . ?
C10 O6 Pb1 118.3(12) . . ?
C4 O3 Pb1 115.9(12) . . ?
C5 O3 Pb1 115.6(16) . . ?
C5 O3 C4 114(2) . . ?
C12 O1 Pb1 119.9(12) . . ?
C1 O1 Pb1 116.4(14) . . ?
C1 O1 C12 113.9(17) . . ?
C7 O4 Pb1 114.5(14) . . ?
C7 O4 C6 115.3(19) . . ?
C6 O4 Pb1 114.9(14) . . ?
C2 O2 Pb1 115.8(12) . . ?
C3 O2 Pb1 115.1(13) . . ?
C3 O2 C2 111.4(19) . . ?
O2 C2 H2A 110.2 . . ?
O2 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C1 C2 O2 107.8(19) . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
O5 C8 H8A 109.7 . . ?
O5 C8 H8B 109.7 . . ?
O5 C8 C7 110(2) . . ?
H8A C8 H8B 108.2 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
O4 C7 C8 109.5(19) . . ?
O4 C7 H7A 109.8 . . ?
O4 C7 H7B 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
O1 C12 H12A 110.0 . . ?
O1 C12 H12B 110.0 . . ?
O1 C12 C11 108.4(17) . . ?
H12A C12 H12B 108.4 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
O6 C11 C12 108.4(16) . . ?
O6 C11 H11A 110.0 . . ?
O6 C11 H11B 110.0 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
O3 C4 H4A 109.7 . . ?
O3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 O3 109.8(17) . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
O6 C10 H10A 109.9 . . ?
O6 C10 H10B 109.9 . . ?
O6 C10 C9 109.1(17) . . ?
H10A C10 H10B 108.3 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
O5 C9 C10 109(2) . . ?
O5 C9 H9A 110.0 . . ?
O5 C9 H9B 110.0 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.3 . . ?
O1 C1 C2 108(2) . . ?
O1 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
O4 C6 H6A 110.2 . . ?
O4 C6 H6B 110.2 . . ?
O4 C6 C5 107.5(18) . . ?
H6A C6 H6B 108.5 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
O2 C3 C4 110(2) . . ?
O2 C3 H3A 109.7 . . ?
O2 C3 H3B 109.7 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O3 C5 C6 110(2) . . ?
O3 C5 H5A 109.6 . . ?
O3 C5 H5B 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?

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 C7 40(3) . . . . ?
Pb1 O5 C9 C10 -52(2) . . . . ?
Pb1 O6 C11 C12 55.9(18) . . . . ?
Pb1 O6 C10 C9 -42(2) . . . . ?
Pb1 O3 C4 C3 36(3) . . . . ?
Pb1 O3 C5 C6 -54(2) . . . . ?
Pb1 O1 C12 C11 36(2) . . . . ?
Pb1 O1 C1 C2 -50(2) . . . . ?
Pb1 O4 C7 C8 54(2) . . . . ?
Pb1 O4 C6 C5 -42(3) . . . . ?
Pb1 O2 C2 C1 -47(2) . . . . ?
Pb1 O2 C3 C4 54(2) . . . . ?
O5 C8 C7 O4 -62(3) . . . . ?
O6 C10 C9 O5 61(3) . . . . ?
O3 C4 C3 O2 -59(3) . . . . ?
O1 C12 C11 O6 -59(2) . . . . ?
O4 C6 C5 O3 63(3) . . . . ?
O2 C2 C1 O1 62(2) . . . . ?
C2 O2 C3 C4 -171.6(18) . . . . ?
C8 O5 C9 C10 170.5(19) . . . . ?
C7 O4 C6 C5 -179(2) . . . . ?
C12 O1 C1 C2 164.2(19) . . . . ?
C11 O6 C10 C9 -177.6(19) . . . . ?
C4 O3 C5 C6 168(2) . . . . ?
C10 O6 C11 C12 -165.7(18) . . . . ?
C9 O5 C8 C7 177(2) . . . . ?
C1 O1 C12 C11 -179.7(19) . . . . ?
C6 O4 C7 C8 -170(2) . . . . ?
C3 O2 C2 C1 179.1(19) . . . . ?
C5 O3 C4 C3 174(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pmc186_200_0m
_database_code_depnum_ccdc_archive 'CCDC 2153439'
loop_
_audit_author_name
_audit_author_address
'Liming Zhang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-02-20 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H24 Cl O6 Pb, Cl3 Mn'
_chemical_formula_sum            'C12 H24 Cl4 Mn O6 Pb'
_chemical_formula_weight         668.24
_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'
Mn Mn 0.3368 0.7283 '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                   7.7138(5)
_cell_length_b                   11.6050(8)
_cell_length_c                   12.7334(8)
_cell_angle_alpha                104.638(2)
_cell_angle_beta                 105.858(2)
_cell_angle_gamma                90.193(2)
_cell_volume                     1057.69(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    199.99
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.464
_shelx_estimated_absorpt_T_min   0.343
_exptl_absorpt_coefficient_mu    9.073
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1498 before and 0.0861 after correction.
The Ratio of minimum to maximum transmission is 0.3509.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14631
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.794
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      199.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4576
_reflns_number_total             4933
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.098
_refine_diff_density_min         -2.079
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.075
_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)+(0.0230P)²+0.6791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C3(H3A,H3B), C5(H5A,H5B), C12(H12A,H12B), C8(H8A,
 H8B), C7(H7A,H7B), C2(H2A,H2B), C11(H11A,H11B), C10(H10A,H10B), C6(H6A,H6B),
 C9(H9A,H9B)
;
_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 0.62568(2) 0.30765(2) 0.22475(2) 0.02121(7) Uani 1 1 d . . . . .
Mn1 Mn 0.62992(10) 0.13072(6) 0.55921(6) 0.02699(16) Uani 1 1 d . . . . .
Cl1 Cl 0.33036(16) 0.06248(10) 0.55938(10) 0.0298(2) Uani 1 1 d . . . . .
Cl4 Cl 0.71883(16) 0.26650(11) 0.04286(10) 0.0306(3) Uani 1 1 d . . . . .
Cl2 Cl 0.83837(17) 0.16991(11) 0.73531(11) 0.0342(3) Uani 1 1 d . . . . .
Cl3 Cl 0.59551(19) 0.28947(11) 0.47584(11) 0.0365(3) Uani 1 1 d . . . . .
O2 O 0.6499(4) 0.0793(3) 0.2256(3) 0.0277(7) Uani 1 1 d . . . . .
O4 O 0.2945(5) 0.3830(3) 0.1161(3) 0.0311(8) Uani 1 1 d . . . . .
O1 O 0.9533(4) 0.2345(3) 0.3075(3) 0.0272(7) Uani 1 1 d . . . . .
O5 O 0.6026(5) 0.5394(3) 0.1983(3) 0.0330(8) Uani 1 1 d . . . . .
O3 O 0.3384(4) 0.1430(3) 0.1005(3) 0.0291(7) Uani 1 1 d . . . . .
O6 O 0.9156(5) 0.4751(3) 0.3319(3) 0.0325(8) Uani 1 1 d . . . . .
C1 C 0.9560(7) 0.1207(5) 0.3321(4) 0.0322(11) Uani 1 1 d . . . . .
H1A H 0.921620 0.127116 0.402738 0.039 Uiso 1 1 calc R U . . .
H1B H 1.078788 0.092195 0.342339 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3340(7) 0.0441(5) 0.1485(5) 0.0324(11) Uani 1 1 d . . . . .
H4A H 0.233146 -0.015313 0.100209 0.039 Uiso 1 1 calc R U . . .
H4B H 0.316527 0.071946 0.224821 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5098(7) -0.0102(4) 0.1556(4) 0.0302(11) Uani 1 1 d . . . . .
H3A H 0.512935 -0.079054 0.188677 0.036 Uiso 1 1 calc R U . . .
H3B H 0.526459 -0.038875 0.079164 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1638(7) 0.1862(5) 0.0677(5) 0.0335(11) Uani 1 1 d . . . . .
H5A H 0.113850 0.208666 0.133233 0.040 Uiso 1 1 calc R U . . .
H5B H 0.080026 0.123433 0.007461 0.040 Uiso 1 1 calc R U . . .
C12 C 1.0743(7) 0.3220(5) 0.3974(5) 0.0383(13) Uani 1 1 d . . . . .
H12A H 1.194459 0.290768 0.419343 0.046 Uiso 1 1 calc R U . . .
H12B H 1.027436 0.342280 0.464353 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4273(8) 0.5826(5) 0.1851(5) 0.0383(13) Uani 1 1 d . . . . .
H8A H 0.427645 0.662000 0.169584 0.046 Uiso 1 1 calc R U . . .
H8B H 0.390761 0.590563 0.255187 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2969(7) 0.4939(5) 0.0871(5) 0.0372(13) Uani 1 1 d . . . . .
H7A H 0.174361 0.523008 0.072638 0.045 Uiso 1 1 calc R U . . .
H7B H 0.336315 0.483401 0.017696 0.045 Uiso 1 1 calc R U . . .
C2 C 0.8250(7) 0.0359(4) 0.2355(5) 0.0313(11) Uani 1 1 d . . . . .
H2A H 0.858858 0.030088 0.164891 0.038 Uiso 1 1 calc R U . . .
H2B H 0.825034 -0.044505 0.248859 0.038 Uiso 1 1 calc R U . . .
C11 C 1.0893(7) 0.4300(5) 0.3563(5) 0.0397(13) Uani 1 1 d . . . . .
H11A H 1.177868 0.491245 0.415039 0.048 Uiso 1 1 calc R U . . .
H11B H 1.130942 0.408792 0.287348 0.048 Uiso 1 1 calc R U . . .
C10 C 0.9161(8) 0.5745(5) 0.2849(5) 0.0433(14) Uani 1 1 d . . . . .
H10A H 0.935705 0.547991 0.209050 0.052 Uiso 1 1 calc R U . . .
H10B H 1.015028 0.635013 0.334032 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1845(7) 0.2926(5) 0.0252(5) 0.0360(12) Uani 1 1 d . . . . .
H6A H 0.241339 0.271215 -0.037305 0.043 Uiso 1 1 calc R U . . .
H6B H 0.064566 0.321306 -0.003686 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7390(9) 0.6268(5) 0.2761(5) 0.0443(14) Uani 1 1 d . . . . .
H9A H 0.716015 0.648949 0.351212 0.053 Uiso 1 1 calc R U . . .
H9B H 0.738775 0.699580 0.249013 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cl4 2.5420(11) . ?
Pb1 O2 2.660(3) . ?
Pb1 O4 2.811(3) . ?
Pb1 O1 2.689(3) . ?
Pb1 O5 2.795(3) . ?
Pb1 O3 2.755(3) . ?
Pb1 O6 2.757(3) . ?
Mn1 Cl1 2.4387(14) 2_656 ?
Mn1 Cl1 2.4409(14) . ?
Mn1 Cl2 2.3086(15) . ?
Mn1 Cl3 2.3300(14) . ?
O2 C3 1.428(6) . ?
O2 C2 1.427(6) . ?
O4 C7 1.427(6) . ?
O4 C6 1.416(6) . ?
O1 C1 1.432(6) . ?
O1 C12 1.426(6) . ?
O5 C8 1.425(6) . ?
O5 C9 1.426(6) . ?
O3 C4 1.435(6) . ?
O3 C5 1.429(6) . ?
O6 C11 1.423(6) . ?
O6 C10 1.428(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.485(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.488(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.491(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.490(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.513(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.485(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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
Cl4 Pb1 O2 90.44(8) . . ?
Cl4 Pb1 O4 90.45(8) . . ?
Cl4 Pb1 O1 83.19(8) . . ?
Cl4 Pb1 O5 83.13(8) . . ?
Cl4 Pb1 O3 85.21(8) . . ?
Cl4 Pb1 O6 90.26(8) . . ?
O2 Pb1 O4 119.53(10) . . ?
O2 Pb1 O1 61.60(10) . . ?
O2 Pb1 O5 173.41(10) . . ?
O2 Pb1 O3 60.17(10) . . ?
O2 Pb1 O6 121.81(10) . . ?
O1 Pb1 O4 173.59(9) . . ?
O1 Pb1 O5 118.76(10) . . ?
O1 Pb1 O3 120.30(10) . . ?
O1 Pb1 O6 60.76(10) . . ?
O5 Pb1 O4 59.30(10) . . ?
O3 Pb1 O4 59.68(10) . . ?
O3 Pb1 O5 117.53(10) . . ?
O3 Pb1 O6 175.11(9) . . ?
O6 Pb1 O4 118.65(10) . . ?
O6 Pb1 O5 59.94(10) . . ?
Cl1 Mn1 Cl1 91.99(5) 2_656 . ?
Cl2 Mn1 Cl1 110.61(5) . 2_656 ?
Cl2 Mn1 Cl1 112.98(5) . . ?
Cl2 Mn1 Cl3 114.98(5) . . ?
Cl3 Mn1 Cl1 116.46(5) . 2_656 ?
Cl3 Mn1 Cl1 107.58(5) . . ?
Mn1 Cl1 Mn1 88.01(5) 2_656 . ?
C3 O2 Pb1 121.5(3) . . ?
C2 O2 Pb1 116.2(3) . . ?
C2 O2 C3 111.9(4) . . ?
C7 O4 Pb1 118.0(3) . . ?
C6 O4 Pb1 113.8(3) . . ?
C6 O4 C7 111.4(4) . . ?
C1 O1 Pb1 116.4(3) . . ?
C12 O1 Pb1 114.9(3) . . ?
C12 O1 C1 111.3(4) . . ?
C8 O5 Pb1 115.0(3) . . ?
C8 O5 C9 111.5(4) . . ?
C9 O5 Pb1 116.1(3) . . ?
C4 O3 Pb1 112.0(3) . . ?
C5 O3 Pb1 118.0(3) . . ?
C5 O3 C4 112.0(4) . . ?
C11 O6 Pb1 116.3(3) . . ?
C11 O6 C10 111.4(4) . . ?
C10 O6 Pb1 115.3(3) . . ?
O1 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
O1 C1 C2 107.8(4) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
O3 C4 H4A 110.2 . . ?
O3 C4 H4B 110.2 . . ?
O3 C4 C3 107.4(4) . . ?
H4A C4 H4B 108.5 . . ?
C3 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
O2 C3 C4 107.8(4) . . ?
O2 C3 H3A 110.1 . . ?
O2 C3 H3B 110.1 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.5 . . ?
O3 C5 H5A 110.1 . . ?
O3 C5 H5B 110.1 . . ?
O3 C5 C6 107.9(4) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
O1 C12 H12A 110.2 . . ?
O1 C12 H12B 110.2 . . ?
O1 C12 C11 107.7(4) . . ?
H12A C12 H12B 108.5 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
O5 C8 H8A 110.2 . . ?
O5 C8 H8B 110.2 . . ?
O5 C8 C7 107.7(4) . . ?
H8A C8 H8B 108.5 . . ?
C7 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
O4 C7 C8 107.9(4) . . ?
O4 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O2 C2 C1 108.1(4) . . ?
O2 C2 H2A 110.1 . . ?
O2 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
O6 C11 C12 108.0(4) . . ?
O6 C11 H11A 110.1 . . ?
O6 C11 H11B 110.1 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O6 C10 H10A 110.0 . . ?
O6 C10 H10B 110.0 . . ?
O6 C10 C9 108.4(5) . . ?
H10A C10 H10B 108.4 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
O4 C6 C5 108.2(4) . . ?
O4 C6 H6A 110.1 . . ?
O4 C6 H6B 110.1 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
O5 C9 C10 107.9(5) . . ?
O5 C9 H9A 110.1 . . ?
O5 C9 H9B 110.1 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?

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
Pb1 O2 C3 C4 -35.1(5) . . . . ?
Pb1 O2 C2 C1 49.6(4) . . . . ?
Pb1 O4 C7 C8 -41.8(5) . . . . ?
Pb1 O4 C6 C5 53.0(5) . . . . ?
Pb1 O1 C1 C2 44.9(5) . . . . ?
Pb1 O1 C12 C11 -55.5(5) . . . . ?
Pb1 O5 C8 C7 -54.9(5) . . . . ?
Pb1 O5 C9 C10 45.5(5) . . . . ?
Pb1 O3 C4 C3 -57.2(4) . . . . ?
Pb1 O3 C5 C6 44.5(5) . . . . ?
Pb1 O6 C11 C12 -41.3(5) . . . . ?
Pb1 O6 C10 C9 52.2(5) . . . . ?
O1 C1 C2 O2 -61.0(5) . . . . ?
O1 C12 C11 O6 63.0(5) . . . . ?
O5 C8 C7 O4 62.8(5) . . . . ?
O3 C4 C3 O2 59.6(5) . . . . ?
O3 C5 C6 O4 -64.0(5) . . . . ?
O6 C10 C9 O5 -63.9(6) . . . . ?
C1 O1 C12 C11 169.5(4) . . . . ?
C4 O3 C5 C6 176.8(4) . . . . ?
C3 O2 C2 C1 -164.7(4) . . . . ?
C5 O3 C4 C3 167.7(4) . . . . ?
C12 O1 C1 C2 179.1(4) . . . . ?
C8 O5 C9 C10 179.8(4) . . . . ?
C7 O4 C6 C5 -170.7(4) . . . . ?
C2 O2 C3 C4 -178.7(4) . . . . ?
C11 O6 C10 C9 -172.5(5) . . . . ?
C10 O6 C11 C12 -176.2(4) . . . . ?
C6 O4 C7 C8 -176.0(4) . . . . ?
C9 O5 C8 C7 170.2(4) . . . . ?


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

data_pmc186_300_0m
_database_code_depnum_ccdc_archive 'CCDC 2153440'
loop_
_audit_author_name
_audit_author_address
'Liming Zhang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-02-20 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H24 Cl O6 Pb, Cl3 Mn'
_chemical_formula_sum            'C12 H24 Cl4 Mn O6 Pb'
_chemical_formula_weight         668.24
_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'
Mn Mn 0.3368 0.7283 '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                   7.7768(5)
_cell_length_b                   11.6166(7)
_cell_length_c                   12.8625(7)
_cell_angle_alpha                104.333(2)
_cell_angle_beta                 106.573(2)
_cell_angle_gamma                90.283(2)
_cell_volume                     1075.48(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    299.99
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.469
_shelx_estimated_absorpt_T_min   0.348
_exptl_absorpt_coefficient_mu    8.923
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0856 after correction.
The Ratio of minimum to maximum transmission is 0.3562.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15150
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.621
_diffrn_reflns_theta_min         2.147
_diffrn_ambient_temperature      299.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4585
_reflns_number_total             4979
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.568
_refine_diff_density_min         -3.165
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.115
_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)+(0.0582P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1048
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C10(H10A,H10B), C1(H1A,H1B), C6(H6A,H6B), C4(H4A,H4B),
 C11(H11A,H11B), C5(H5A,H5B), C2(H2A,H2B), C8(H8A,H8B), C9(H9A,H9B), C7(H7A,
 H7B), C3(H3A,H3B)
;
_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 0.37355(2) 0.69243(2) 0.77517(2) 0.03175(9) Uani 1 1 d . . . . .
Mn1 Mn 0.37095(13) 0.86860(8) 0.44183(8) 0.0402(2) Uani 1 1 d . . . . .
Cl4 Cl 0.2839(2) 0.73209(14) 0.95526(12) 0.0474(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6678(2) 0.93826(13) 0.44185(13) 0.0445(3) Uani 1 1 d . . . . .
Cl2 Cl 0.1628(2) 0.82903(14) 0.26636(15) 0.0524(4) Uani 1 1 d . . . . .
Cl3 Cl 0.4064(3) 0.71135(15) 0.52617(14) 0.0550(4) Uani 1 1 d . . . . .
O6 O 0.6606(6) 0.8574(4) 0.8971(4) 0.0454(10) Uani 1 1 d . . . . .
O1 O 0.3471(6) 0.9206(4) 0.7740(4) 0.0445(10) Uani 1 1 d . . . . .
O4 O 0.4013(7) 0.4606(4) 0.7999(4) 0.0532(12) Uani 1 1 d . . . . .
O3 O 0.0862(7) 0.5251(4) 0.6691(4) 0.0532(12) Uani 1 1 d . . . . .
O5 O 0.7057(6) 0.6197(4) 0.8836(4) 0.0488(11) Uani 1 1 d . . . . .
O2 O 0.0475(6) 0.7648(4) 0.6914(4) 0.0464(10) Uani 1 1 d . . . . .
C12 C 0.4873(10) 1.0102(6) 0.8439(6) 0.0492(16) Uani 1 1 d . . . . .
H12A H 0.472714 1.037164 0.918353 0.059 Uiso 1 1 calc R U . . .
H12B H 0.482790 1.078076 0.812235 0.059 Uiso 1 1 calc R U . . .
C10 C 0.8339(9) 0.8162(7) 0.9322(7) 0.0548(17) Uani 1 1 d . . . . .
H10A H 0.913940 0.878282 0.991394 0.066 Uiso 1 1 calc R U . . .
H10B H 0.884078 0.795524 0.869667 0.066 Uiso 1 1 calc R U . . .
C1 C 0.1746(10) 0.9648(6) 0.7635(7) 0.0553(18) Uani 1 1 d . . . . .
H1A H 0.175085 1.042989 0.749368 0.066 Uiso 1 1 calc R U . . .
H1B H 0.142453 0.971522 0.832188 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2601(14) 0.3739(6) 0.7231(7) 0.070(2) Uani 1 1 d . . . . .
H6A H 0.260244 0.303068 0.750198 0.083 Uiso 1 1 calc R U . . .
H6B H 0.280308 0.351184 0.649924 0.083 Uiso 1 1 calc R U . . .
C4 C -0.0887(9) 0.5698(7) 0.6406(8) 0.067(2) Uani 1 1 d . . . . .
H4A H -0.132544 0.588856 0.705844 0.080 Uiso 1 1 calc R U . . .
H4B H -0.173094 0.509732 0.581805 0.080 Uiso 1 1 calc R U . . .
C11 C 0.6620(10) 0.9572(6) 0.8507(7) 0.0545(17) Uani 1 1 d . . . . .
H11A H 0.677667 0.931526 0.776522 0.065 Uiso 1 1 calc R U . . .
H11B H 0.760353 1.015489 0.898195 0.065 Uiso 1 1 calc R U . . .
C5 C 0.0873(13) 0.4247(7) 0.7134(8) 0.072(2) Uani 1 1 d . . . . .
H5A H -0.008912 0.365644 0.664323 0.086 Uiso 1 1 calc R U . . .
H5B H 0.067942 0.448632 0.786741 0.086 Uiso 1 1 calc R U . . .
C2 C 0.0435(9) 0.8796(6) 0.6683(6) 0.0523(17) Uani 1 1 d . . . . .
H2A H -0.076446 0.906704 0.658734 0.063 Uiso 1 1 calc R U . . .
H2B H 0.074514 0.874437 0.599450 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7030(11) 0.5071(7) 0.9109(7) 0.060(2) Uani 1 1 d . . . . .
H8A H 0.665276 0.516123 0.977925 0.073 Uiso 1 1 calc R U . . .
H8B H 0.822576 0.479007 0.925302 0.073 Uiso 1 1 calc R U . . .
C9 C 0.8161(10) 0.7096(8) 0.9740(7) 0.0587(19) Uani 1 1 d . . . . .
H9A H 0.933647 0.681910 1.001903 0.070 Uiso 1 1 calc R U . . .
H9B H 0.762192 0.729424 1.034909 0.070 Uiso 1 1 calc R U . . .
C7 C 0.5764(13) 0.4206(7) 0.8157(7) 0.068(2) Uani 1 1 d . . . . .
H7A H 0.612112 0.413460 0.748124 0.081 Uiso 1 1 calc R U . . .
H7B H 0.577513 0.342927 0.830977 0.081 Uiso 1 1 calc R U . . .
C3 C -0.0739(10) 0.6780(8) 0.6017(7) 0.064(2) Uani 1 1 d . . . . .
H3A H -0.029195 0.659247 0.536794 0.077 Uiso 1 1 calc R U . . .
H3B H -0.191043 0.708559 0.580333 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cl4 2.5416(14) . ?
Pb1 O6 2.754(4) . ?
Pb1 O1 2.663(4) . ?
Pb1 O4 2.791(5) . ?
Pb1 O3 2.745(5) . ?
Pb1 O5 2.807(4) . ?
Pb1 O2 2.685(4) . ?
Mn1 Cl1 2.4424(17) . ?
Mn1 Cl1 2.4423(17) 2_676 ?
Mn1 Cl2 2.307(2) . ?
Mn1 Cl3 2.3249(18) . ?
O6 C10 1.420(8) . ?
O6 C11 1.430(8) . ?
O1 C12 1.431(8) . ?
O1 C1 1.421(8) . ?
O4 C6 1.440(9) . ?
O4 C7 1.417(10) . ?
O3 C4 1.439(9) . ?
O3 C5 1.419(10) . ?
O5 C8 1.437(9) . ?
O5 C9 1.414(9) . ?
O2 C2 1.436(8) . ?
O2 C3 1.425(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.483(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.488(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.482(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.455(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.479(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.474(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl4 Pb1 O6 85.74(11) . . ?
Cl4 Pb1 O1 90.38(11) . . ?
Cl4 Pb1 O4 83.80(11) . . ?
Cl4 Pb1 O3 90.21(11) . . ?
Cl4 Pb1 O5 90.58(10) . . ?
Cl4 Pb1 O2 83.52(11) . . ?
O6 Pb1 O4 117.56(14) . . ?
O6 Pb1 O5 59.35(14) . . ?
O1 Pb1 O6 60.16(14) . . ?
O1 Pb1 O4 173.96(13) . . ?
O1 Pb1 O3 121.74(15) . . ?
O1 Pb1 O5 119.24(14) . . ?
O1 Pb1 O2 61.29(14) . . ?
O4 Pb1 O5 59.42(15) . . ?
O3 Pb1 O6 175.58(12) . . ?
O3 Pb1 O4 60.09(15) . . ?
O3 Pb1 O5 119.01(15) . . ?
O2 Pb1 O6 120.20(14) . . ?
O2 Pb1 O4 119.36(15) . . ?
O2 Pb1 O3 60.94(15) . . ?
O2 Pb1 O5 174.10(12) . . ?
Cl1 Mn1 Cl1 91.82(6) 2_676 . ?
Cl2 Mn1 Cl1 112.54(7) . . ?
Cl2 Mn1 Cl1 110.60(7) . 2_676 ?
Cl2 Mn1 Cl3 115.25(7) . . ?
Cl3 Mn1 Cl1 107.99(7) . . ?
Cl3 Mn1 Cl1 116.28(7) . 2_676 ?
Mn1 Cl1 Mn1 88.19(6) 2_676 . ?
C10 O6 Pb1 118.6(4) . . ?
C10 O6 C11 112.9(5) . . ?
C11 O6 Pb1 112.5(4) . . ?
C12 O1 Pb1 121.3(4) . . ?
C1 O1 Pb1 117.3(4) . . ?
C1 O1 C12 111.3(5) . . ?
C6 O4 Pb1 115.5(4) . . ?
C7 O4 Pb1 114.9(4) . . ?
C7 O4 C6 114.3(6) . . ?
C4 O3 Pb1 116.4(4) . . ?
C5 O3 Pb1 115.9(5) . . ?
C5 O3 C4 112.8(6) . . ?
C8 O5 Pb1 117.0(4) . . ?
C9 O5 Pb1 114.3(4) . . ?
C9 O5 C8 112.0(6) . . ?
C2 O2 Pb1 116.7(4) . . ?
C3 O2 Pb1 115.2(4) . . ?
C3 O2 C2 111.5(6) . . ?
O1 C12 H12A 110.1 . . ?
O1 C12 H12B 110.1 . . ?
O1 C12 C11 108.0(5) . . ?
H12A C12 H12B 108.4 . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
O6 C10 H10A 110.0 . . ?
O6 C10 H10B 110.0 . . ?
O6 C10 C9 108.5(6) . . ?
H10A C10 H10B 108.4 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
O1 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
O1 C1 C2 107.6(6) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
O4 C6 H6A 109.8 . . ?
O4 C6 H6B 109.8 . . ?
O4 C6 C5 109.4(6) . . ?
H6A C6 H6B 108.3 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
O3 C4 H4A 109.9 . . ?
O3 C4 H4B 109.9 . . ?
O3 C4 C3 108.7(6) . . ?
H4A C4 H4B 108.3 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
O6 C11 C12 107.7(5) . . ?
O6 C11 H11A 110.2 . . ?
O6 C11 H11B 110.2 . . ?
C12 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
O3 C5 C6 109.2(7) . . ?
O3 C5 H5A 109.8 . . ?
O3 C5 H5B 109.8 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
O2 C2 C1 108.7(6) . . ?
O2 C2 H2A 109.9 . . ?
O2 C2 H2B 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O5 C8 H8A 109.9 . . ?
O5 C8 H8B 109.9 . . ?
O5 C8 C7 108.8(6) . . ?
H8A C8 H8B 108.3 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
O5 C9 C10 107.9(6) . . ?
O5 C9 H9A 110.1 . . ?
O5 C9 H9B 110.1 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O4 C7 C8 108.9(6) . . ?
O4 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O2 C3 C4 108.1(7) . . ?
O2 C3 H3A 110.1 . . ?
O2 C3 H3B 110.1 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?

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
Pb1 O6 C10 C9 -42.8(7) . . . . ?
Pb1 O6 C11 C12 56.4(6) . . . . ?
Pb1 O1 C12 C11 35.5(7) . . . . ?
Pb1 O1 C1 C2 -48.8(7) . . . . ?
Pb1 O4 C6 C5 -43.4(8) . . . . ?
Pb1 O4 C7 C8 53.9(7) . . . . ?
Pb1 O3 C4 C3 39.1(8) . . . . ?
Pb1 O3 C5 C6 -51.1(8) . . . . ?
Pb1 O5 C8 C7 41.6(8) . . . . ?
Pb1 O5 C9 C10 -53.0(7) . . . . ?
Pb1 O2 C2 C1 -43.8(7) . . . . ?
Pb1 O2 C3 C4 55.1(7) . . . . ?
O6 C10 C9 O5 62.5(8) . . . . ?
O1 C12 C11 O6 -59.3(7) . . . . ?
O1 C1 C2 O2 59.3(7) . . . . ?
O4 C6 C5 O3 62.0(9) . . . . ?
O3 C4 C3 O2 -61.1(8) . . . . ?
O5 C8 C7 O4 -62.5(8) . . . . ?
C12 O1 C1 C2 165.3(6) . . . . ?
C10 O6 C11 C12 -166.1(6) . . . . ?
C1 O1 C12 C11 179.9(6) . . . . ?
C6 O4 C7 C8 -169.3(6) . . . . ?
C4 O3 C5 C6 171.0(7) . . . . ?
C11 O6 C10 C9 -177.5(6) . . . . ?
C5 O3 C4 C3 176.7(7) . . . . ?
C2 O2 C3 C4 -169.0(6) . . . . ?
C8 O5 C9 C10 171.0(6) . . . . ?
C9 O5 C8 C7 176.3(6) . . . . ?
C7 O4 C6 C5 -179.9(7) . . . . ?
C3 O2 C2 C1 -179.0(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
