# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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. 
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data_ghosh16
_database_code_depnum_ccdc_archive 'CCDC 2022761'
loop_
_audit_author_name
_audit_author_address
'Khalil A. Abboud'
;University of Florida
United States of America
;
# end Validation Reply Form

_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_LABEL01_ghosh16             
;
PROBLEM: An _atom_site_label occurs more than once in the atom list.
RESPONSE: These are protons that belong to different disordered parts
;
_vrf_PLAT070_ghosh16             
;
PROBLEM: Duplicate Atomic Label on INPUT ................ H10A Note
RESPONSE: These are protons that belong to different disordered parts
;
_vrf_PLAT790_ghosh16             
;
PROBLEM: Centre of Gravity not Within Unit Cell: Resd. # 1 Note
RESPONSE: This is an old data set
;
_vrf_PLAT975_ghosh16             
;
PROBLEM: Check Calcd Resid. Dens. 0.68A From O5 0.85 eA-3
RESPONSE: this peak is a left over residual density after resolving a
 perchlorate into four separate parts.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Mn3]2ppmd'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H93 Cl26 Mn6 N15 O28'
_chemical_formula_weight         3120.16

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   16.7906(7)
_cell_length_b                   16.7906(7)
_cell_length_c                   24.3807(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5952.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             3144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    1.279
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9230
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106943
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.400
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4576
_reflns_number_gt                3321
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex2 SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_refine_special_details          
;All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

The asymmetric unit consists of a one sixth Mn6 cluster located on a 3.2
 symmetry element, one significantly disordered perchlorate anion (located on a
 3-fold rotational axis of symmetry, one half pyridine molecule ) located on a
 2-fold rotational axis of symmetry, a dichloromethane molecule in general
 position and another significantly disordered one.  The methyl group on C11 is
 disordered and was refined as two partial groups; C12/C12? with their site
 occupation factors refining to 0.57(3) and 0.43(3), respectively.  The
 perchlorate has an ordered Cl center and five partial oxygen atoms.  The first
 dichloromethane molecule is refined as two partial Cl atoms on each side of the
 ordered C atom while the second molecule is significantly disordered near a
 2-fold rotational axis and could not be modeled properly, thus program SQUEEZE,
 a part of the PLATON package of crystallographic software, was used to
 calculate the solvent disorder area and remove its contribution to the overall
 intensity data. The SQUEEZE calculated void is the equivalent of 504 total
 electron interpreted as one molecule per asymmetric unit.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+4.0770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4576
_refine_ls_number_parameters     252
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Mn1 Mn 0.70771(3) 1.24978(3) 0.57257(2) 0.01457(11) Uani 1 1 d . . . . .
O1 O 0.6667 1.3333 0.56092(12) 0.0154(6) Uani 1 3 d S T P . .
O2 O 0.54668(12) 1.20260(12) 0.63949(7) 0.0158(4) Uani 1 1 d . . . . .
O3 O 0.80174(13) 1.29784(13) 0.51766(8) 0.0221(4) Uani 1 1 d . . . . .
O4 O 0.84458(14) 1.44761(14) 0.51287(8) 0.0232(4) Uani 1 1 d . . . . .
N1 N 0.73960(15) 1.15308(15) 0.59443(9) 0.0176(5) Uani 1 1 d . . . . .
N2 N 0.61055(15) 1.18100(15) 0.62957(9) 0.0141(4) Uani 1 1 d . . . . .
N3 N 0.89314(14) 1.10686(14) 0.7500 0.0373(10) Uani 1 2 d S T P . .
C1 C 0.8075(2) 1.1427(2) 0.57290(12) 0.0253(6) Uani 1 1 d . . . . .
H1A H 0.8440 1.1825 0.5442 0.030 Uiso 1 1 calc R U . . .
C2 C 0.8257(2) 1.0757(2) 0.59143(14) 0.0299(7) Uani 1 1 d . . . . .
H2A H 0.8739 1.0693 0.5757 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7723(2) 1.0181(2) 0.63326(13) 0.0269(7) Uani 1 1 d . . . . .
H3A H 0.7835 0.9714 0.6465 0.032 Uiso 1 1 calc R U . . .
C4 C 0.70253(19) 1.02873(19) 0.65578(12) 0.0203(6) Uani 1 1 d . . . . .
H4A H 0.6659 0.9899 0.6848 0.024 Uiso 1 1 calc R U . . .
C5 C 0.68677(18) 1.09683(18) 0.63549(11) 0.0164(5) Uani 1 1 d . . . . .
C6 C 0.61492(17) 1.11528(17) 0.65598(10) 0.0144(5) Uani 1 1 d . . . . .
C7 C 0.55657(17) 1.06430(18) 0.70325(11) 0.0145(5) Uani 1 1 d . . . . .
C8 C 0.50740(19) 0.96822(19) 0.70335(11) 0.0186(6) Uani 1 1 d . . . . .
H8A H 0.5062 0.9353 0.6714 0.022 Uiso 1 1 calc R U . . .
C9 C 0.46037(13) 0.9207(3) 0.7500 0.0225(9) Uani 1 2 d S T P . .
H9A H 0.4277 0.8554 0.7500 0.027 Uiso 1 2 calc R U P . .
C10 C 0.55595(13) 1.1119(3) 0.7500 0.0148(7) Uani 1 2 d S T P . .
H10A H 0.5886 1.1772 0.7500 0.018 Uiso 1 2 calc R U P . .
C11 C 0.8499(2) 1.3793(2) 0.49807(12) 0.0254(7) Uani 1 1 d . . . . .
C12 C 0.9259(7) 1.3905(4) 0.4585(4) 0.0227(18) Uiso 0.57(3) 1 d . . P A 1
H12A H 0.9198 1.3302 0.4514 0.034 Uiso 0.57(3) 1 calc R U P A 1
H12B H 0.9204 1.4171 0.4239 0.034 Uiso 0.57(3) 1 calc R U P A 1
H12C H 0.9862 1.4313 0.4749 0.034 Uiso 0.57(3) 1 calc R U P A 1
C12' C 0.9015(11) 1.3841(6) 0.4478(5) 0.024(3) Uiso 0.43(3) 1 d . . P A 2
H12D H 0.8990 1.3251 0.4420 0.037 Uiso 0.43(3) 1 calc R U P A 2
H12E H 0.8740 1.3976 0.4162 0.037 Uiso 0.43(3) 1 calc R U P A 2
H12F H 0.9658 1.4330 0.4517 0.037 Uiso 0.43(3) 1 calc R U P A 2
C13 C 0.8185(2) 1.0775(2) 0.78226(13) 0.0347(8) Uani 1 1 d . . . . .
H13A H 0.7991 1.0247 0.8047 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7706(2) 1.1236(2) 0.78265(13) 0.0295(7) Uani 1 1 d . . . . .
H14A H 0.7178 1.1031 0.8052 0.035 Uiso 1 1 calc R U . . .
C15 C 0.80001(15) 1.19999(15) 0.7500 0.0263(9) Uani 1 2 d S T P . .
H15A H 0.7673 1.2327 0.7500 0.032 Uiso 1 2 calc R U P . .
C16 C 0.7211(3) 1.1044(2) 0.41400(16) 0.0468(10) Uani 1 1 d . . . . .
H10A H 0.7386 1.1423 0.3803 0.056 Uiso 0.57(3) 1 calc R U P A 1
H16B H 0.7089 1.1376 0.4434 0.056 Uiso 0.57(3) 1 calc R U P A 1
H16C H 0.7068 1.1353 0.4439 0.056 Uiso 0.43(3) 1 calc R U P A 2
H16D H 0.7339 1.1424 0.3806 0.056 Uiso 0.43(3) 1 calc R U P A 2
Cl2 Cl 0.6203(4) 0.9939(4) 0.40167(18) 0.0253(12) Uani 0.57(3) 1 d . . P A 1
Cl3 Cl 0.8121(4) 1.0832(5) 0.4343(3) 0.0471(14) Uani 0.57(3) 1 d . . P A 1
Cl2' Cl 0.6279(8) 1.0023(8) 0.4025(4) 0.065(3) Uani 0.43(3) 1 d . . P A 2
Cl3' Cl 0.8174(8) 1.1028(15) 0.4310(5) 0.092(3) Uani 0.43(3) 1 d . . P A 2
Cl1 Cl 1.0000 1.0000 0.65948(8) 0.0461(4) Uani 1 3 d DS T P B 1
O5 O 1.0033(14) 1.0331(10) 0.6048(3) 0.0461(11) Uiso 0.1667 1 d D . P B 1
O6 O 1.0152(6) 1.0858(4) 0.6389(4) 0.0461(11) Uiso 0.3333 1 d D . P B 1
O7 O 1.0227(7) 1.0928(4) 0.6664(4) 0.0461(11) Uiso 0.3333 1 d D . P B 1
O8 O 1.0346(7) 1.0888(4) 0.6837(3) 0.0461(11) Uiso 0.3333 1 d D . P B 1
O9 O 1.0329(12) 1.0656(9) 0.7038(5) 0.0461(11) Uiso 0.1667 1 d D . P B 1


_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
Mn1 O1 1.8683(6) . ?
Mn1 O3 1.9137(19) . ?
Mn1 N2 2.011(2) . ?
Mn1 N1 2.019(2) . ?
Mn1 O4 2.221(2) 3_575 ?
Mn1 O2 2.2479(18) 2_775 ?
Mn1 Mn1 3.1984(7) 2_775 ?
Mn1 Mn1 3.1984(7) 3_575 ?
O1 Mn1 1.8683(6) 2_775 ?
O1 Mn1 1.8683(6) 3_575 ?
O2 N2 1.315(3) . ?
O2 Mn1 2.2480(18) 3_575 ?
O3 C11 1.283(4) . ?
O4 C11 1.248(3) . ?
O4 Mn1 2.2213(19) 2_775 ?
N1 C1 1.344(4) . ?
N1 C5 1.358(4) . ?
N2 C6 1.311(3) . ?
N3 C13 1.347(4) . ?
N3 C13 1.347(4) 4_776 ?
C1 C2 1.380(4) . ?
C2 C3 1.382(5) . ?
C3 C4 1.384(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.475(4) . ?
C6 C7 1.477(4) . ?
C7 C10 1.395(3) . ?
C7 C8 1.397(4) . ?
C8 C9 1.387(3) . ?
C9 C8 1.387(3) 5_556 ?
C10 C7 1.395(3) 5_556 ?
C11 C12' 1.480(8) . ?
C11 C12 1.535(7) . ?
C13 C14 1.366(5) . ?
C14 C15 1.375(4) . ?
C15 C14 1.375(4) 4_776 ?
C16 Cl2' 1.669(13) . ?
C16 Cl3' 1.683(14) . ?
C16 Cl3 1.804(7) . ?
C16 Cl2 1.805(7) . ?
Cl1 O7 1.416(4) 2_765 ?
Cl1 O7 1.416(4) 3_675 ?
Cl1 O7 1.416(4) . ?
Cl1 O6 1.424(4) . ?
Cl1 O6 1.424(4) 2_765 ?
Cl1 O6 1.424(4) 3_675 ?
Cl1 O8 1.429(4) 2_765 ?
Cl1 O8 1.429(4) 3_675 ?
Cl1 O8 1.429(4) . ?
Cl1 O5 1.435(5) . ?
Cl1 O5 1.435(5) 2_765 ?
Cl1 O5 1.435(5) 3_675 ?
O5 O5 0.92(2) 2_765 ?
O5 O5 0.92(2) 3_675 ?
O5 O6 1.157(14) . ?
O5 O7 1.743(13) . ?
O6 O7 0.681(9) . ?
O6 O8 1.133(10) . ?
O6 O9 1.676(16) . ?
O7 O9 1.071(16) . ?
O8 O9 0.618(16) . ?
O9 O9 1.65(2) 3_675 ?
O9 O9 1.65(2) 2_765 ?

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
O1 Mn1 O3 96.50(9) . . ?
O1 Mn1 N2 92.20(9) . . ?
O3 Mn1 N2 170.81(9) . . ?
O1 Mn1 N1 171.78(10) . . ?
O3 Mn1 N1 91.67(9) . . ?
N2 Mn1 N1 79.69(9) . . ?
O1 Mn1 O4 88.77(8) . 3_575 ?
O3 Mn1 O4 91.95(8) . 3_575 ?
N2 Mn1 O4 85.29(8) . 3_575 ?
N1 Mn1 O4 91.88(8) . 3_575 ?
O1 Mn1 O2 87.15(8) . 2_775 ?
O3 Mn1 O2 95.15(8) . 2_775 ?
N2 Mn1 O2 88.19(8) . 2_775 ?
N1 Mn1 O2 91.22(8) . 2_775 ?
O4 Mn1 O2 172.17(7) 3_575 2_775 ?
O1 Mn1 Mn1 31.13(2) . 2_775 ?
O3 Mn1 Mn1 81.54(6) . 2_775 ?
N2 Mn1 Mn1 107.54(6) . 2_775 ?
N1 Mn1 Mn1 151.01(7) . 2_775 ?
O4 Mn1 Mn1 116.36(5) 3_575 2_775 ?
O2 Mn1 Mn1 61.67(5) 2_775 2_775 ?
O1 Mn1 Mn1 31.13(2) . 3_575 ?
O3 Mn1 Mn1 122.14(6) . 3_575 ?
N2 Mn1 Mn1 65.28(6) . 3_575 ?
N1 Mn1 Mn1 142.13(7) . 3_575 ?
O4 Mn1 Mn1 72.12(5) 3_575 3_575 ?
O2 Mn1 Mn1 101.18(5) 2_775 3_575 ?
Mn1 Mn1 Mn1 59.999(1) 2_775 3_575 ?
Mn1 O1 Mn1 117.73(5) . 2_775 ?
Mn1 O1 Mn1 117.73(5) . 3_575 ?
Mn1 O1 Mn1 117.73(5) 2_775 3_575 ?
N2 O2 Mn1 110.94(14) . 3_575 ?
C11 O3 Mn1 131.11(18) . . ?
C11 O4 Mn1 130.02(19) . 2_775 ?
C1 N1 C5 120.0(2) . . ?
C1 N1 Mn1 125.8(2) . . ?
C5 N1 Mn1 114.22(17) . . ?
C6 N2 O2 122.6(2) . . ?
C6 N2 Mn1 116.88(18) . . ?
O2 N2 Mn1 120.54(16) . . ?
C13 N3 C13 121.5(4) . 4_776 ?
N1 C1 C2 121.7(3) . . ?
C1 C2 C3 118.8(3) . . ?
C2 C3 C4 119.8(3) . . ?
C3 C4 C5 119.2(3) . . ?
N1 C5 C4 120.6(2) . . ?
N1 C5 C6 115.0(2) . . ?
C4 C5 C6 124.4(2) . . ?
N2 C6 C5 114.0(2) . . ?
N2 C6 C7 124.8(2) . . ?
C5 C6 C7 121.2(2) . . ?
C10 C7 C8 119.4(3) . . ?
C10 C7 C6 119.9(2) . . ?
C8 C7 C6 120.5(2) . . ?
C9 C8 C7 120.2(3) . . ?
C8 C9 C8 120.3(4) 5_556 . ?
C7 C10 C7 120.5(3) 5_556 . ?
O4 C11 O3 125.1(3) . . ?
O4 C11 C12' 119.9(4) . . ?
O3 C11 C12' 114.0(4) . . ?
O4 C11 C12 120.4(3) . . ?
O3 C11 C12 114.0(3) . . ?
N3 C13 C14 120.0(3) . . ?
C13 C14 C15 119.1(3) . . ?
C14 C15 C14 120.3(4) . 4_776 ?
Cl2' C16 Cl3' 116.1(8) . . ?
Cl3 C16 Cl2 107.1(3) . . ?
O7 Cl1 O7 118.62(16) 2_765 3_675 ?
O7 Cl1 O7 118.62(16) 2_765 . ?
O7 Cl1 O7 118.62(16) 3_675 . ?
O7 Cl1 O6 116.7(7) 2_765 . ?
O7 Cl1 O6 124.2(6) 3_675 . ?
O7 Cl1 O6 27.7(4) . . ?
O7 Cl1 O6 27.7(4) 2_765 2_765 ?
O7 Cl1 O6 116.7(7) 3_675 2_765 ?
O7 Cl1 O6 124.2(6) . 2_765 ?
O6 Cl1 O6 108.3(4) . 2_765 ?
O7 Cl1 O6 124.2(6) 2_765 3_675 ?
O7 Cl1 O6 27.7(4) 3_675 3_675 ?
O7 Cl1 O6 116.7(7) . 3_675 ?
O6 Cl1 O6 108.3(4) . 3_675 ?
O6 Cl1 O6 108.3(4) 2_765 3_675 ?
O7 Cl1 O8 19.6(5) 2_765 2_765 ?
O7 Cl1 O8 121.5(7) 3_675 2_765 ?
O7 Cl1 O8 105.8(8) . 2_765 ?
O6 Cl1 O8 113.0(5) . 2_765 ?
O6 Cl1 O8 46.8(4) 2_765 2_765 ?
O6 Cl1 O8 136.8(5) 3_675 2_765 ?
O7 Cl1 O8 105.8(8) 2_765 3_675 ?
O7 Cl1 O8 19.6(5) 3_675 3_675 ?
O7 Cl1 O8 121.5(7) . 3_675 ?
O6 Cl1 O8 136.8(5) . 3_675 ?
O6 Cl1 O8 113.1(5) 2_765 3_675 ?
O6 Cl1 O8 46.8(4) 3_675 3_675 ?
O8 Cl1 O8 104.2(4) 2_765 3_675 ?
O7 Cl1 O8 121.5(7) 2_765 . ?
O7 Cl1 O8 105.8(8) 3_675 . ?
O7 Cl1 O8 19.6(5) . . ?
O6 Cl1 O8 46.8(4) . . ?
O6 Cl1 O8 136.8(5) 2_765 . ?
O6 Cl1 O8 113.1(5) 3_675 . ?
O8 Cl1 O8 104.2(4) 2_765 . ?
O8 Cl1 O8 104.2(4) 3_675 . ?
O7 Cl1 O5 104.2(9) 2_765 . ?
O7 Cl1 O5 109.7(8) 3_675 . ?
O7 Cl1 O5 75.4(6) . . ?
O6 Cl1 O5 47.8(6) . . ?
O6 Cl1 O5 79.7(9) 2_765 . ?
O6 Cl1 O5 82.4(8) 3_675 . ?
O8 Cl1 O5 117.1(9) 2_765 . ?
O8 Cl1 O5 129.2(8) 3_675 . ?
O8 Cl1 O5 93.6(6) . . ?
O7 Cl1 O5 75.4(6) 2_765 2_765 ?
O7 Cl1 O5 104.2(9) 3_675 2_765 ?
O7 Cl1 O5 109.7(8) . 2_765 ?
O6 Cl1 O5 82.4(8) . 2_765 ?
O6 Cl1 O5 47.8(6) 2_765 2_765 ?
O6 Cl1 O5 79.7(9) 3_675 2_765 ?
O8 Cl1 O5 93.6(6) 2_765 2_765 ?
O8 Cl1 O5 117.1(9) 3_675 2_765 ?
O8 Cl1 O5 129.2(8) . 2_765 ?
O5 Cl1 O5 37.3(9) . 2_765 ?
O7 Cl1 O5 109.7(9) 2_765 3_675 ?
O7 Cl1 O5 75.4(6) 3_675 3_675 ?
O7 Cl1 O5 104.2(9) . 3_675 ?
O6 Cl1 O5 79.7(9) . 3_675 ?
O6 Cl1 O5 82.4(8) 2_765 3_675 ?
O6 Cl1 O5 47.7(6) 3_675 3_675 ?
O8 Cl1 O5 129.2(8) 2_765 3_675 ?
O8 Cl1 O5 93.6(6) 3_675 3_675 ?
O8 Cl1 O5 117.1(9) . 3_675 ?
O5 Cl1 O5 37.3(9) . 3_675 ?
O5 Cl1 O5 37.3(9) 2_765 3_675 ?
O5 O5 O5 59.995(3) 2_765 3_675 ?
O5 O5 O6 129.9(15) 2_765 . ?
O5 O5 O6 123.6(19) 3_675 . ?
O5 O5 Cl1 71.3(4) 2_765 . ?
O5 O5 Cl1 71.3(4) 3_675 . ?
O6 O5 Cl1 65.6(4) . . ?
O5 O5 O7 119.1(8) 2_765 . ?
O5 O5 O7 111.7(13) 3_675 . ?
O6 O5 O7 14.0(3) . . ?
Cl1 O5 O7 51.8(3) . . ?
O7 O6 O8 11.5(10) . . ?
O7 O6 O5 141.7(7) . . ?
O8 O6 O5 131.4(6) . . ?
O7 O6 Cl1 75.5(4) . . ?
O8 O6 Cl1 66.8(3) . . ?
O5 O6 Cl1 66.7(4) . . ?
O7 O6 O9 21.4(5) . . ?
O8 O6 O9 12.3(4) . . ?
O5 O6 O9 120.3(6) . . ?
Cl1 O6 O9 54.7(4) . . ?
O6 O7 O9 145.1(8) . . ?
O6 O7 Cl1 76.7(4) . . ?
O9 O7 Cl1 69.2(4) . . ?
O6 O7 O5 24.3(5) . . ?
O9 O7 O5 120.8(6) . . ?
Cl1 O7 O5 52.8(3) . . ?
O9 O8 O6 144.7(8) . . ?
O9 O8 Cl1 78.7(6) . . ?
O6 O8 Cl1 66.4(3) . . ?
O8 O9 O7 12.2(12) . . ?
O8 O9 Cl1 76.4(5) . . ?
O7 O9 Cl1 66.7(4) . . ?
O8 O9 O9 127.3(11) . 3_675 ?
O7 O9 O9 120.3(5) . 3_675 ?
Cl1 O9 O9 55.0(5) . 3_675 ?
O8 O9 O9 110(2) . 2_765 ?
O7 O9 O9 97.5(12) . 2_765 ?
Cl1 O9 O9 55.0(5) . 2_765 ?
O9 O9 O9 60.001(6) 3_675 2_765 ?
O8 O9 O6 23.0(5) . . ?
O7 O9 O6 13.4(3) . . ?
Cl1 O9 O6 53.7(4) . . ?
O9 O9 O6 106.9(4) 3_675 . ?
O9 O9 O6 90.7(8) 2_765 . ?

_refine_diff_density_max         1.262
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.080





_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dicholormethane/ethanol'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
