# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_mo_190923a_a
_database_code_depnum_ccdc_archive 'CCDC 2082662'
loop_
_audit_author_name
_audit_author_address
TJU
;Tongji
China
;
_audit_update_record             
;
2021-05-10 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2019-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C12 H24 Br18 Mn2 O16 Pb16)'
_chemical_formula_sum            'C6 H12 Br9 Mn O8 Pb8'
_chemical_formula_weight         2643.81
_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'
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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.6712(6)
_cell_length_b                   9.1623(4)
_cell_length_c                   18.0456(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.563(2)
_cell_angle_gamma                90
_cell_volume                     1597.43(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2890
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   0.050
_shelx_estimated_absorpt_T_min   0.030
_exptl_absorpt_coefficient_mu    53.656
_exptl_absorpt_correction_T_max  0.0123
_exptl_absorpt_correction_T_min  0.0012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1514 before and 0.0813 after correction.
The Ratio of minimum to maximum transmission is 0.0976.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         3.064
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2989
_reflns_number_total             3275
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.171
_refine_diff_density_min         -3.652
_refine_diff_density_rms         0.597
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.081
_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)+(0.1192P)²+5.6327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1588
_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), C0AA(H0AA,H0AB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.18595(6) 0.54975(6) 0.58628(3) 0.0394(2) Uani 1 1 d . . . . .
O1 O 0.6593(10) 0.8406(10) 0.6883(6) 0.035(2) Uani 1 1 d . . . . .
Br1 Br 0.14268(17) 0.85950(16) 0.54345(9) 0.0454(4) Uani 1 1 d . . . . .
Mn1 Mn 0.7500 1.0209(3) 0.7500 0.0317(6) Uani 1 2 d S T P . .
C1 C 0.5362(16) 1.1407(18) 0.8463(9) 0.042(3) Uani 1 1 d . . . . .
H1A H 0.5156 1.2044 0.8872 0.050 Uiso 1 1 calc R . . . .
H1B H 0.4729 1.0586 0.8464 0.050 Uiso 1 1 calc R . . . .
Pb2 Pb 0.43296(5) 0.92444(6) 0.65622(3) 0.0380(2) Uani 1 1 d . . . . .
C2 C 0.6807(17) 0.7069(16) 0.7321(9) 0.041(3) Uani 1 1 d . . . . .
H2A H 0.6119 0.7010 0.7695 0.049 Uiso 1 1 calc R . . . .
H2B H 0.6698 0.6223 0.7000 0.049 Uiso 1 1 calc R . . . .
Br2 Br 0.47391(15) 0.64210(16) 0.56737(8) 0.0414(3) Uani 1 1 d . . . . .
C0AA C 0.9824(16) 1.2236(16) 0.7267(8) 0.038(3) Uani 1 1 d . . . . .
H0AA H 1.0794 1.2472 0.7361 0.046 Uiso 1 1 calc R . . . .
H0AB H 0.9305 1.3142 0.7238 0.046 Uiso 1 1 calc R . . . .
Pb3 Pb 0.77209(6) 0.88069(6) 0.56808(3) 0.0412(2) Uani 1 1 d . . . . .
O3 O 0.5691(10) 1.0131(10) 0.5643(5) 0.0340(19) Uani 1 1 d . . . . .
Br3 Br 0.2500 0.6413(4) 0.7500 0.0737(8) Uani 1 2 d S T P . .
Pb4 Pb 0.62434(6) 1.24643(6) 0.59980(3) 0.0393(2) Uani 1 1 d . . . . .
O4 O 0.6784(10) 1.0886(10) 0.8551(6) 0.035(2) Uani 1 1 d . . . . .
Br4 Br 0.30029(16) 0.24161(15) 0.60195(9) 0.0423(4) Uani 1 1 d . . . . .
Br5 Br 0.13522(16) 0.48277(17) 0.42231(9) 0.0447(4) Uani 1 1 d . . . . .
O5 O 0.9343(11) 1.1355(11) 0.7860(5) 0.037(2) 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 Br1 2.9662(15) . ?
Pb1 Br2 2.9451(16) . ?
Pb1 Br3 3.1068(11) . ?
Pb1 Br4 3.0406(15) . ?
Pb1 Br5 3.0403(18) . ?
Pb1 Br5 3.1173(16) 3_566 ?
O1 Mn1 2.156(10) . ?
O1 Pb2 2.368(10) . ?
O1 C2 1.467(16) . ?
O1 Pb3 2.499(10) . ?
Mn1 O1 2.156(10) 2_656 ?
Mn1 O4 2.140(10) 2_656 ?
Mn1 O4 2.140(10) . ?
Mn1 O5 2.144(10) . ?
Mn1 O5 2.144(10) 2_656 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C0AA 1.52(2) 2_656 ?
C1 O4 1.458(18) . ?
Pb2 Br2 3.0784(15) . ?
Pb2 O3 2.311(10) . ?
Pb2 Pb4 3.6517(8) . ?
Pb2 O5 2.521(10) 2_656 ?
C2 C2 1.46(3) 2_656 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C0AA C1 1.52(2) 2_656 ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA O5 1.434(18) . ?
Pb3 O3 2.307(9) . ?
Pb3 Pb4 3.6976(8) . ?
Pb3 O4 2.391(10) 2_656 ?
O3 Pb4 2.288(9) . ?
Br3 Pb1 3.1068(11) 2_556 ?
Pb4 O4 2.501(10) 2_656 ?
Pb4 Br4 3.1362(16) 1_565 ?
Pb4 O5 2.389(10) 2_656 ?
O4 Pb3 2.391(10) 2_656 ?
O4 Pb4 2.501(10) 2_656 ?
Br4 Pb4 3.1363(16) 1_545 ?
Br5 Pb1 3.1173(16) 3_566 ?
O5 Pb2 2.521(10) 2_656 ?
O5 Pb4 2.389(10) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Pb1 Br3 90.53(7) . . ?
Br1 Pb1 Br4 163.56(5) . . ?
Br1 Pb1 Br5 85.69(5) . . ?
Br1 Pb1 Br5 87.13(5) . 3_566 ?
Br2 Pb1 Br1 79.51(5) . . ?
Br2 Pb1 Br3 83.30(4) . . ?
Br2 Pb1 Br4 86.31(4) . . ?
Br2 Pb1 Br5 93.29(4) . . ?
Br2 Pb1 Br5 165.24(5) . 3_566 ?
Br3 Pb1 Br5 103.24(4) . 3_566 ?
Br4 Pb1 Br3 96.09(7) . . ?
Br4 Pb1 Br5 105.86(4) . 3_566 ?
Br5 Pb1 Br3 175.32(6) . . ?
Br5 Pb1 Br4 86.86(5) . . ?
Br5 Pb1 Br5 79.35(5) . 3_566 ?
Mn1 O1 Pb2 103.2(4) . . ?
Mn1 O1 Pb3 98.8(4) . . ?
Pb2 O1 Pb3 100.0(3) . . ?
C2 O1 Mn1 108.5(8) . . ?
C2 O1 Pb2 120.6(8) . . ?
C2 O1 Pb3 122.3(9) . . ?
O1 Mn1 O1 80.0(5) . 2_656 ?
O4 Mn1 O1 84.5(4) 2_656 . ?
O4 Mn1 O1 122.6(4) . . ?
O4 Mn1 O1 84.5(4) . 2_656 ?
O4 Mn1 O1 122.6(4) 2_656 2_656 ?
O4 Mn1 O4 146.3(5) . 2_656 ?
O4 Mn1 O5 83.5(4) 2_656 2_656 ?
O4 Mn1 O5 80.2(4) 2_656 . ?
O4 Mn1 O5 80.2(4) . 2_656 ?
O4 Mn1 O5 83.5(4) . . ?
O5 Mn1 O1 84.6(4) . 2_656 ?
O5 Mn1 O1 84.6(4) 2_656 . ?
O5 Mn1 O1 147.6(4) 2_656 2_656 ?
O5 Mn1 O1 147.6(4) . . ?
O5 Mn1 O5 121.4(6) . 2_656 ?
H1A C1 H1B 108.2 . . ?
C0AA C1 H1A 109.8 2_656 . ?
C0AA C1 H1B 109.8 2_656 . ?
O4 C1 H1A 109.8 . . ?
O4 C1 H1B 109.8 . . ?
O4 C1 C0AA 109.4(12) . 2_656 ?
O1 Pb2 Br2 73.5(2) . . ?
O1 Pb2 Pb4 81.7(2) . . ?
O1 Pb2 O5 72.5(3) . 2_656 ?
Br2 Pb2 Pb4 117.07(3) . . ?
O3 Pb2 O1 74.9(3) . . ?
O3 Pb2 Br2 80.3(2) . . ?
O3 Pb2 Pb4 37.2(2) . . ?
O3 Pb2 O5 74.4(3) . 2_656 ?
O5 Pb2 Br2 141.7(2) 2_656 . ?
O5 Pb2 Pb4 40.6(2) 2_656 . ?
O1 C2 H2A 109.7 . . ?
O1 C2 H2B 109.7 . . ?
C2 C2 O1 110.0(10) 2_656 . ?
C2 C2 H2A 109.7 2_656 . ?
C2 C2 H2B 109.7 2_656 . ?
H2A C2 H2B 108.2 . . ?
Pb1 Br2 Pb2 92.10(4) . . ?
C1 C0AA H0AA 109.8 2_656 . ?
C1 C0AA H0AB 109.8 2_656 . ?
H0AA C0AA H0AB 108.2 . . ?
O5 C0AA C1 109.5(12) . 2_656 ?
O5 C0AA H0AA 109.8 . . ?
O5 C0AA H0AB 109.8 . . ?
O1 Pb3 Pb4 79.2(2) . . ?
O3 Pb3 O1 72.5(3) . . ?
O3 Pb3 Pb4 36.2(2) . . ?
O3 Pb3 O4 75.3(3) . 2_656 ?
O4 Pb3 O1 72.4(3) 2_656 . ?
O4 Pb3 Pb4 42.0(2) 2_656 . ?
Pb3 O3 Pb2 107.8(4) . . ?
Pb4 O3 Pb2 105.1(4) . . ?
Pb4 O3 Pb3 107.2(4) . . ?
Pb1 Br3 Pb1 148.66(13) 2_556 . ?
Pb2 Pb4 Pb3 60.999(16) . . ?
O3 Pb4 Pb2 37.7(3) . . ?
O3 Pb4 Pb3 36.6(2) . . ?
O3 Pb4 O4 73.5(3) . 2_656 ?
O3 Pb4 Br4 76.7(2) . 1_565 ?
O3 Pb4 O5 77.4(3) . 2_656 ?
O4 Pb4 Pb2 80.3(2) 2_656 . ?
O4 Pb4 Pb3 39.8(2) 2_656 . ?
O4 Pb4 Br4 137.4(2) 2_656 1_565 ?
Br4 Pb4 Pb2 57.72(3) 1_565 . ?
Br4 Pb4 Pb3 112.49(3) 1_565 . ?
O5 Pb4 Pb2 43.3(2) 2_656 . ?
O5 Pb4 Pb3 81.7(2) 2_656 . ?
O5 Pb4 O4 71.4(3) 2_656 2_656 ?
O5 Pb4 Br4 73.0(2) 2_656 1_565 ?
Mn1 O4 Pb3 102.6(4) . 2_656 ?
Mn1 O4 Pb4 100.6(4) . 2_656 ?
C1 O4 Mn1 109.8(9) . . ?
C1 O4 Pb3 119.2(8) . 2_656 ?
C1 O4 Pb4 123.3(9) . 2_656 ?
Pb3 O4 Pb4 98.2(4) 2_656 2_656 ?
Pb1 Br4 Pb4 110.20(5) . 1_545 ?
Pb1 Br5 Pb1 100.65(5) . 3_566 ?
Mn1 O5 Pb2 98.7(4) . 2_656 ?
Mn1 O5 Pb4 104.1(4) . 2_656 ?
C0AA O5 Mn1 110.0(8) . . ?
C0AA O5 Pb2 124.3(9) . 2_656 ?
C0AA O5 Pb4 120.1(8) . 2_656 ?
Pb4 O5 Pb2 96.1(3) 2_656 2_656 ?


_olex2_submission_special_instructions 'No special instructions were received'
