# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_MGFAAB185_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2305992'
loop_
_audit_author_name
_audit_author_address
'Cristina Puigjaner'
;University of Barcelona
Spain
;
_audit_update_record             
;
2023-11-06 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl4 Cu, 2(C12 H28 N)'
_chemical_formula_sum            'C24 H56 Cl4 Cu N2'
_chemical_formula_weight         578.04

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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   7.0943(3)
_cell_length_b                   7.4399(3)
_cell_length_c                   28.7460(12)
_cell_angle_alpha                90.911(2)
_cell_angle_beta                 92.693(2)
_cell_angle_gamma                90.210(2)
_cell_volume                     1515.36(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6639
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      26.37

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             622
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.088
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38908
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.128
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6220
_reflns_number_gt                4723
_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.
 
 _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 APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+0.9350P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6220
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_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
Cu1 Cu 0.500000 1.000000 0.500000 0.00910(14) Uani 1 2 d S . P . .
Cu2 Cu 0.000000 0.500000 0.500000 0.00993(14) Uani 1 2 d S . P . .
Cl1 Cl 0.46384(11) 1.04290(10) 0.42105(3) 0.01170(17) Uani 1 1 d . . . . .
Cl2 Cl 0.72573(11) 0.78774(9) 0.48851(3) 0.01097(17) Uani 1 1 d . . . . .
Cl3 Cl 0.03061(11) 0.55145(10) 0.58003(3) 0.01274(18) Uani 1 1 d . . . . .
Cl4 Cl 0.22962(11) 0.70702(9) 0.48966(3) 0.01156(17) Uani 1 1 d . . . . .
N1 N 0.4967(4) 1.4740(3) 0.42336(10) 0.0131(6) Uani 1 1 d . . . . .
H1N1 H 0.455879 1.359031 0.418045 0.016 Uiso 1 1 calc R U . . .
H2N1 H 0.439749 1.521006 0.448493 0.016 Uiso 1 1 calc R U . . .
H3N3 H 0.623993 1.474511 0.428995 0.016 Uiso 1 1 calc R U . . .
N2 N 0.9996(4) 1.0202(3) 0.42758(10) 0.0124(6) Uani 1 1 d . . . . .
H1N2 H 1.127160 1.012438 0.432052 0.015 Uiso 1 1 calc R U . . .
H2N2 H 0.943079 0.970870 0.452144 0.015 Uiso 1 1 calc R U . . .
H3N2 H 0.965957 1.137750 0.425209 0.015 Uiso 1 1 calc R U . . .
C1 C 0.4701(6) 0.2354(5) 0.03524(15) 0.0337(10) Uani 1 1 d . . . . .
H1A H 0.413362 0.116263 0.029633 0.051 Uiso 1 1 calc R U . . .
H1B H 0.607775 0.224528 0.037741 0.051 Uiso 1 1 calc R U . . .
H1C H 0.433920 0.314024 0.009311 0.051 Uiso 1 1 calc R U . . .
C2 C 0.4001(6) 0.3156(5) 0.08049(13) 0.0246(9) Uani 1 1 d . . . . .
H2A H 0.261240 0.327906 0.077349 0.030 Uiso 1 1 calc R U . . .
H2B H 0.429199 0.230810 0.106024 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4860(5) 0.4981(5) 0.09390(13) 0.0208(8) Uani 1 1 d . . . . .
H3A H 0.624916 0.485913 0.097151 0.025 Uiso 1 1 calc R U . . .
H3B H 0.456996 0.583045 0.068423 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4156(5) 0.5760(5) 0.13871(12) 0.0209(8) Uani 1 1 d . . . . .
H4A H 0.445096 0.491017 0.164165 0.025 Uiso 1 1 calc R U . . .
H4B H 0.276581 0.587233 0.135476 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4998(5) 0.7592(5) 0.15237(12) 0.0202(8) Uani 1 1 d . . . . .
H5A H 0.470195 0.844578 0.127031 0.024 Uiso 1 1 calc R U . . .
H5B H 0.638830 0.748289 0.155745 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4267(5) 0.8351(5) 0.19765(13) 0.0203(8) Uani 1 1 d . . . . .
H6A H 0.454008 0.748017 0.222754 0.024 Uiso 1 1 calc R U . . .
H6B H 0.287982 0.847519 0.193980 0.024 Uiso 1 1 calc R U . . .
C7 C 0.5119(5) 1.0170(4) 0.21259(13) 0.0188(8) Uani 1 1 d . . . . .
H7A H 0.650679 1.005061 0.216302 0.023 Uiso 1 1 calc R U . . .
H7B H 0.484144 1.104641 0.187648 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4376(5) 1.0897(5) 0.25778(13) 0.0198(8) Uani 1 1 d . . . . .
H8A H 0.461457 0.999817 0.282374 0.024 Uiso 1 1 calc R U . . .
H8B H 0.299298 1.104818 0.253647 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5247(5) 1.2678(4) 0.27416(12) 0.0187(8) Uani 1 1 d . . . . .
H9A H 0.501928 1.358026 0.249616 0.022 Uiso 1 1 calc R U . . .
H9B H 0.662902 1.252894 0.278859 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4451(5) 1.3374(4) 0.31934(12) 0.0181(8) Uani 1 1 d . . . . .
H10A H 0.307684 1.355708 0.314114 0.022 Uiso 1 1 calc R U . . .
H10B H 0.463184 1.244212 0.343338 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5336(5) 1.5117(4) 0.33794(12) 0.0175(8) Uani 1 1 d . . . . .
H11A H 0.670045 1.491702 0.344661 0.021 Uiso 1 1 calc R U . . .
H11B H 0.521164 1.603247 0.313389 0.021 Uiso 1 1 calc R U . . .
C13 C 0.9977(7) -0.2898(6) 0.04277(17) 0.0407(12) Uani 1 1 d . . . . .
H13A H 0.938518 -0.324015 0.012410 0.061 Uiso 1 1 calc R U . . .
H13B H 0.978734 -0.386051 0.064985 0.061 Uiso 1 1 calc R U . . .
H13C H 1.133150 -0.270405 0.039598 0.061 Uiso 1 1 calc R U . . .
C14 C 0.9077(6) -0.1155(5) 0.06054(14) 0.0288(9) Uani 1 1 d . . . . .
H14A H 0.916601 -0.022384 0.036519 0.035 Uiso 1 1 calc R U . . .
H14B H 0.772160 -0.137996 0.065041 0.035 Uiso 1 1 calc R U . . .
C15 C 0.9990(5) -0.0449(5) 0.10565(14) 0.0242(8) Uani 1 1 d . . . . .
H15A H 1.135468 -0.027110 0.101505 0.029 Uiso 1 1 calc R U . . .
H15B H 0.985512 -0.136152 0.129981 0.029 Uiso 1 1 calc R U . . .
C16 C 0.9150(5) 0.1319(5) 0.12239(13) 0.0214(8) Uani 1 1 d . . . . .
H16A H 0.778141 0.114323 0.126137 0.026 Uiso 1 1 calc R U . . .
H16B H 0.929562 0.223328 0.098148 0.026 Uiso 1 1 calc R U . . .
C17 C 1.0049(5) 0.2038(5) 0.16831(13) 0.0211(8) Uani 1 1 d . . . . .
H17A H 0.986004 0.114516 0.192860 0.025 Uiso 1 1 calc R U . . .
H17B H 1.142416 0.217302 0.164962 0.025 Uiso 1 1 calc R U . . .
C18 C 0.9251(5) 0.3836(5) 0.18385(13) 0.0221(8) Uani 1 1 d . . . . .
H18A H 0.943363 0.472161 0.159095 0.027 Uiso 1 1 calc R U . . .
H18B H 0.787522 0.369481 0.187097 0.027 Uiso 1 1 calc R U . . .
C19 C 1.0119(5) 0.4588(5) 0.22926(13) 0.0215(8) Uani 1 1 d . . . . .
H19A H 1.150083 0.469604 0.226612 0.026 Uiso 1 1 calc R U . . .
H19B H 0.988942 0.373402 0.254475 0.026 Uiso 1 1 calc R U . . .
C20 C 0.9328(5) 0.6421(5) 0.24240(13) 0.0212(8) Uani 1 1 d . . . . .
H20A H 0.794563 0.630483 0.244772 0.025 Uiso 1 1 calc R U . . .
H20B H 0.955489 0.726539 0.216963 0.025 Uiso 1 1 calc R U . . .
C21 C 1.0163(5) 0.7234(5) 0.28803(12) 0.0188(8) Uani 1 1 d . . . . .
H21A H 1.155377 0.729191 0.286792 0.023 Uiso 1 1 calc R U . . .
H21B H 0.985318 0.644982 0.314136 0.023 Uiso 1 1 calc R U . . .
C22 C 0.9395(5) 0.9128(5) 0.29694(12) 0.0209(8) Uani 1 1 d . . . . .
H22A H 0.968571 0.988907 0.270241 0.025 Uiso 1 1 calc R U . . .
H22B H 0.800452 0.905107 0.298048 0.025 Uiso 1 1 calc R U . . .
C23 C 1.0170(5) 1.0050(5) 0.34151(12) 0.0188(8) Uani 1 1 d . . . . .
H23A H 1.156304 0.995689 0.343331 0.023 Uiso 1 1 calc R U . . .
H23B H 0.983845 1.134133 0.340868 0.023 Uiso 1 1 calc R U . . .
C24 C 0.9384(5) 0.9212(4) 0.38384(12) 0.0162(7) Uani 1 1 d . . . . .
H24A H 0.798877 0.920568 0.380571 0.019 Uiso 1 1 calc R U . . .
H24B H 0.981072 0.794876 0.385897 0.019 Uiso 1 1 calc R U . . .
C12 C 0.4480(5) 1.5848(4) 0.38146(12) 0.0148(7) Uani 1 1 d . . . . .
H12A H 0.493410 1.709414 0.387377 0.018 Uiso 1 1 calc R U . . .
H12B H 0.309113 1.588567 0.376419 0.018 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
Cu1 Cl2 2.2845(7) . ?
Cu1 Cl2 2.2845(7) 2_676 ?
Cu1 Cl1 2.2993(8) . ?
Cu1 Cl1 2.2994(8) 2_676 ?
Cu2 Cl4 2.2707(8) . ?
Cu2 Cl4 2.2707(8) 2_566 ?
Cu2 Cl3 2.3261(8) . ?
Cu2 Cl3 2.3261(8) 2_566 ?
N1 C12 1.498(4) . ?
N2 C24 1.493(4) . ?
C1 C2 1.527(5) . ?
C2 C3 1.523(5) . ?
C3 C4 1.511(5) . ?
C4 C5 1.524(5) . ?
C5 C6 1.525(5) . ?
C6 C7 1.528(5) . ?
C7 C8 1.517(5) . ?
C8 C9 1.519(5) . ?
C9 C10 1.524(5) . ?
C10 C11 1.517(5) . ?
C11 C12 1.511(5) . ?
C13 C14 1.538(5) . ?
C14 C15 1.508(5) . ?
C15 C16 1.526(5) . ?
C16 C17 1.527(5) . ?
C17 C18 1.523(5) . ?
C18 C19 1.515(5) . ?
C19 C20 1.526(5) . ?
C20 C21 1.528(5) . ?
C21 C22 1.534(5) . ?
C22 C23 1.522(5) . ?
C23 C24 1.505(5) . ?

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
Cl2 Cu1 Cl2 180.0 . 2_676 ?
Cl2 Cu1 Cl1 90.63(3) . . ?
Cl2 Cu1 Cl1 89.38(3) 2_676 . ?
Cl2 Cu1 Cl1 89.37(3) . 2_676 ?
Cl2 Cu1 Cl1 90.62(3) 2_676 2_676 ?
Cl1 Cu1 Cl1 180.0 . 2_676 ?
Cl4 Cu2 Cl4 180.0 . 2_566 ?
Cl4 Cu2 Cl3 89.69(3) . . ?
Cl4 Cu2 Cl3 90.30(3) 2_566 . ?
Cl4 Cu2 Cl3 90.30(3) . 2_566 ?
Cl4 Cu2 Cl3 89.70(3) 2_566 2_566 ?
Cl3 Cu2 Cl3 180.0 . 2_566 ?
C3 C2 C1 114.1(3) . . ?
C4 C3 C2 113.6(3) . . ?
C3 C4 C5 114.1(3) . . ?
C4 C5 C6 113.1(3) . . ?
C5 C6 C7 114.2(3) . . ?
C8 C7 C6 113.3(3) . . ?
C7 C8 C9 114.3(3) . . ?
C8 C9 C10 112.7(3) . . ?
C11 C10 C9 114.5(3) . . ?
C12 C11 C10 114.3(3) . . ?
C15 C14 C13 113.4(3) . . ?
C14 C15 C16 113.5(3) . . ?
C15 C16 C17 114.0(3) . . ?
C18 C17 C16 113.6(3) . . ?
C19 C18 C17 114.9(3) . . ?
C18 C19 C20 112.9(3) . . ?
C19 C20 C21 114.8(3) . . ?
C20 C21 C22 111.5(3) . . ?
C23 C22 C21 115.0(3) . . ?
C24 C23 C22 111.2(3) . . ?
N2 C24 C23 111.9(3) . . ?
N1 C12 C11 112.5(3) . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_mgfaab120_integ_0m_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2305993'
loop_
_audit_author_name
_audit_author_address
'Cristina Puigjaner'
;University of Barcelona
Spain
;
_audit_update_record             
;
2023-11-06 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl4 Mn, 2(C12 H28 N)'
_chemical_formula_sum            'C24 H56 Cl4 Mn N2'
_chemical_formula_weight         569.44

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   5.0632(4)
_cell_length_b                   5.0694(4)
_cell_length_c                   29.931(3)
_cell_angle_alpha                90.069(4)
_cell_angle_beta                 92.027(4)
_cell_angle_gamma                90.791(8)
_cell_volume                     767.70(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9369
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      26.42

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             307
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.792
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25690
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.042
_diffrn_reflns_theta_max         26.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3145
_reflns_number_gt                2674
_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.
 
 _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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1253P)²+4.0997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3145
_refine_ls_number_parameters     173
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2320
_refine_ls_wR_factor_gt          0.2230
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_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
N1A N 1.0092(8) 1.0258(8) 0.42256(13) 0.0171(8) Uani 0.51(2) 1 d D . P A 1
H1A H 0.844932 1.031457 0.433879 0.021 Uiso 0.51(2) 1 calc R U P A 1
H1B H 1.074699 1.192843 0.419846 0.021 Uiso 0.51(2) 1 calc R U P A 1
H1C H 1.117671 0.932021 0.441306 0.021 Uiso 0.51(2) 1 calc R U P A 1
C1A C 0.994(2) 0.899(2) 0.3788(3) 0.017(3) Uani 0.51(2) 1 d D . P A 1
H1AA H 1.130275 0.761439 0.378724 0.020 Uiso 0.51(2) 1 calc R U P A 1
H1AB H 0.819922 0.808410 0.375750 0.020 Uiso 0.51(2) 1 calc R U P A 1
C2A C 1.0250(15) 1.0576(14) 0.33995(18) 0.0456(19) Uani 0.51(2) 1 d D . P A 1
H2AA H 1.216198 1.099786 0.339002 0.055 Uiso 0.51(2) 1 calc R U P A 1
H2AB H 0.936345 1.226077 0.346047 0.055 Uiso 0.51(2) 1 calc R U P A 1
N1B N 1.0092(8) 1.0258(8) 0.42256(13) 0.0171(8) Uani 0.49(2) 1 d D . P A 2
H1D H 0.894336 1.074870 0.443646 0.021 Uiso 0.49(2) 1 calc R U P A 2
H1E H 1.146461 1.143496 0.422216 0.021 Uiso 0.49(2) 1 calc R U P A 2
H1F H 1.071715 0.862397 0.429146 0.021 Uiso 0.49(2) 1 calc R U P A 2
C1B C 0.873(2) 1.0203(17) 0.3786(3) 0.017(3) Uani 0.49(2) 1 d D . P A 2
H1BA H 0.779339 0.848009 0.375464 0.020 Uiso 0.49(2) 1 calc R U P A 2
H1BB H 0.735986 1.158004 0.378437 0.020 Uiso 0.49(2) 1 calc R U P A 2
C2B C 1.0250(15) 1.0576(14) 0.33995(18) 0.0456(19) Uani 0.49(2) 1 d D . P A 2
H2AC H 1.193988 0.966570 0.346218 0.055 Uiso 0.49(2) 1 calc R U P A 2
H2AD H 1.068488 1.248457 0.338972 0.055 Uiso 0.49(2) 1 calc R U P A 2
C3 C 0.9426(15) 0.9841(14) 0.29472(18) 0.0452(19) Uani 1 1 d . . . . .
H3A H 1.103963 0.927492 0.279848 0.054 Uiso 1 1 calc R U . A 1
H3B H 0.885501 1.148659 0.279685 0.054 Uiso 1 1 calc R U . A 1
C4 C 0.7395(13) 0.7858(13) 0.28373(18) 0.0361(15) Uani 1 1 d . . . . .
H4A H 0.795157 0.619948 0.298471 0.043 Uiso 1 1 calc R U . . .
H4B H 0.576364 0.841733 0.298145 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6664(14) 0.7207(14) 0.23752(18) 0.0419(17) Uani 1 1 d . . . . .
H5A H 0.609608 0.887153 0.223105 0.050 Uiso 1 1 calc R U . . .
H5B H 0.831200 0.668903 0.223181 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4682(15) 0.5224(14) 0.22487(18) 0.0425(17) Uani 1 1 d . . . . .
H6A H 0.525559 0.355297 0.239021 0.051 Uiso 1 1 calc R U . . .
H6B H 0.303523 0.573202 0.239329 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3961(14) 0.4607(14) 0.17875(19) 0.0424(17) Uani 1 1 d . . . . .
H7A H 0.560656 0.407646 0.164470 0.051 Uiso 1 1 calc R U . . .
HB7 H 0.341818 0.628620 0.164539 0.051 Uiso 1 1 calc R U . . .
C8 C 0.1959(15) 0.2655(14) 0.16564(19) 0.0448(18) Uani 1 1 d . . . . .
H8A H 0.249422 0.097281 0.179814 0.054 Uiso 1 1 calc R U . . .
H8B H 0.030615 0.318660 0.179680 0.054 Uiso 1 1 calc R U . . .
C9 C 0.1278(16) 0.2066(15) 0.1193(2) 0.0462(18) Uani 1 1 d . . . . .
H9A H 0.294171 0.157735 0.105131 0.055 Uiso 1 1 calc R U . . .
H9B H 0.071036 0.374445 0.105321 0.055 Uiso 1 1 calc R U . . .
C10 C -0.0686(16) 0.0082(15) 0.1055(2) 0.0472(19) Uani 1 1 d . . . . .
H10A H -0.009177 -0.160975 0.118670 0.057 Uiso 1 1 calc R U . . .
H10B H -0.233731 0.053874 0.120312 0.057 Uiso 1 1 calc R U . . .
C11 C -0.1404(16) -0.0449(15) 0.0591(2) 0.0489(19) Uani 1 1 d . . . . .
H11A H -0.206875 0.123055 0.046451 0.059 Uiso 1 1 calc R U . . .
H11B H 0.026682 -0.081023 0.044118 0.059 Uiso 1 1 calc R U . . .
C12 C -0.324(2) -0.2449(19) 0.0442(2) 0.071(3) Uani 1 1 d . . . . .
H12A H -0.489983 -0.225100 0.059645 0.085 Uiso 1 1 calc R U . . .
H12B H -0.250397 -0.418877 0.050828 0.085 Uiso 1 1 calc R U . . .
H12C H -0.357645 -0.228155 0.011880 0.085 Uiso 1 1 calc R U . . .
Mn1 Mn 0.500000 0.500000 0.500000 0.0071(3) Uani 1 2 d S . P . .
Cl1 Cl 1.0023(5) 0.4518(4) 0.50846(7) 0.0111(5) Uani 0.5 1 d . . P B -1
Cl3 Cl 0.5463(4) -0.0005(5) 0.49159(7) 0.0110(5) Uani 0.5 1 d . . P B -1
Cl2A Cl 0.5113(6) 0.4423(6) 0.41721(9) 0.0130(6) Uani 0.5 1 d . . P B 1
Cl2B Cl 0.5760(6) 0.4719(6) 0.58302(9) 0.0123(6) Uani 0.5 1 d . . P B 2


_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
N1A C1A 1.455(9) . ?
N1A H1A 0.9100 . ?
N1A H1B 0.9100 . ?
N1A H1C 0.9100 . ?
C1A C2A 1.426(10) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3 1.449(8) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
N1B C1B 1.464(9) . ?
N1B H1D 0.9100 . ?
N1B H1E 0.9100 . ?
N1B H1F 0.9100 . ?
C1B C2B 1.424(11) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3 1.449(8) . ?
C2B H2AC 0.9900 . ?
C2B H2AD 0.9900 . ?
C3 C4 1.457(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.455(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.451(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.448(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.450(8) . ?
C7 H7A 0.9900 . ?
C7 HB7 0.9900 . ?
C8 C9 1.449(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.453(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.449(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.426(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Mn1 Cl2A 2.498(3) 2_666 ?
Mn1 Cl2A 2.498(3) . ?
Mn1 Cl2B 2.506(3) 2_666 ?
Mn1 Cl2B 2.506(3) . ?
Mn1 Cl1 2.562(2) . ?
Mn1 Cl1 2.562(2) 2_666 ?
Mn1 Cl3 2.564(2) 2_666 ?
Mn1 Cl3 2.564(2) . ?

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
C1A N1A H1A 109.5 . . ?
C1A N1A H1B 109.5 . . ?
H1A N1A H1B 109.5 . . ?
C1A N1A H1C 109.5 . . ?
H1A N1A H1C 109.5 . . ?
H1B N1A H1C 109.5 . . ?
C2A C1A N1A 118.9(7) . . ?
C2A C1A H1AA 107.6 . . ?
N1A C1A H1AA 107.6 . . ?
C2A C1A H1AB 107.6 . . ?
N1A C1A H1AB 107.6 . . ?
H1AA C1A H1AB 107.0 . . ?
C1A C2A C3 125.8(6) . . ?
C1A C2A H2AA 105.9 . . ?
C3 C2A H2AA 105.9 . . ?
C1A C2A H2AB 105.9 . . ?
C3 C2A H2AB 105.9 . . ?
H2AA C2A H2AB 106.2 . . ?
C1B N1B H1D 109.5 . . ?
C1B N1B H1E 109.5 . . ?
H1D N1B H1E 109.5 . . ?
C1B N1B H1F 109.5 . . ?
H1D N1B H1F 109.5 . . ?
H1E N1B H1F 109.5 . . ?
C2B C1B N1B 118.5(8) . . ?
C2B C1B H1BA 107.7 . . ?
N1B C1B H1BA 107.7 . . ?
C2B C1B H1BB 107.7 . . ?
N1B C1B H1BB 107.7 . . ?
H1BA C1B H1BB 107.1 . . ?
C1B C2B C3 125.5(6) . . ?
C1B C2B H2AC 105.9 . . ?
C3 C2B H2AC 105.9 . . ?
C1B C2B H2AD 105.9 . . ?
C3 C2B H2AD 105.9 . . ?
H2AC C2B H2AD 106.3 . . ?
C2B C3 C4 124.0(5) . . ?
C2A C3 C4 124.0(5) . . ?
C2A C3 H3A 106.3 . . ?
C4 C3 H3A 106.3 . . ?
C2A C3 H3B 106.3 . . ?
C4 C3 H3B 106.3 . . ?
H3A C3 H3B 106.4 . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4A 107.0 . . ?
C3 C4 H4A 107.0 . . ?
C5 C4 H4B 107.0 . . ?
C3 C4 H4B 107.0 . . ?
H4A C4 H4B 106.7 . . ?
C6 C5 C4 123.4(5) . . ?
C6 C5 H5A 106.5 . . ?
C4 C5 H5A 106.5 . . ?
C6 C5 H5B 106.5 . . ?
C4 C5 H5B 106.5 . . ?
H5A C5 H5B 106.5 . . ?
C7 C6 C5 122.8(5) . . ?
C7 C6 H6A 106.6 . . ?
C5 C6 H6A 106.6 . . ?
C7 C6 H6B 106.6 . . ?
C5 C6 H6B 106.6 . . ?
H6A C6 H6B 106.6 . . ?
C6 C7 C8 123.4(5) . . ?
C6 C7 H7A 106.5 . . ?
C8 C7 H7A 106.5 . . ?
C6 C7 HB7 106.5 . . ?
C8 C7 HB7 106.5 . . ?
H7A C7 HB7 106.5 . . ?
C9 C8 C7 122.4(5) . . ?
C9 C8 H8A 106.7 . . ?
C7 C8 H8A 106.7 . . ?
C9 C8 H8B 106.7 . . ?
C7 C8 H8B 106.7 . . ?
H8A C8 H8B 106.6 . . ?
C8 C9 C10 123.1(5) . . ?
C8 C9 H9A 106.6 . . ?
C10 C9 H9A 106.6 . . ?
C8 C9 H9B 106.6 . . ?
C10 C9 H9B 106.6 . . ?
H9A C9 H9B 106.5 . . ?
C11 C10 C9 122.8(6) . . ?
C11 C10 H10A 106.6 . . ?
C9 C10 H10A 106.6 . . ?
C11 C10 H10B 106.6 . . ?
C9 C10 H10B 106.6 . . ?
H10A C10 H10B 106.6 . . ?
C12 C11 C10 124.4(6) . . ?
C12 C11 H11A 106.2 . . ?
C10 C11 H11A 106.2 . . ?
C12 C11 H11B 106.2 . . ?
C10 C11 H11B 106.2 . . ?
H11A C11 H11B 106.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl2A Mn1 Cl2A 180.0 2_666 . ?
Cl2A Mn1 Cl2B 165.67(5) 2_666 2_666 ?
Cl2A Mn1 Cl2B 14.33(5) . 2_666 ?
Cl2B Mn1 Cl2B 180.0 2_666 . ?
Cl2A Mn1 Cl1 88.40(9) 2_666 . ?
Cl2A Mn1 Cl1 91.60(9) . . ?
Cl2A Mn1 Cl1 91.60(9) 2_666 2_666 ?
Cl2A Mn1 Cl1 88.40(9) . 2_666 ?
Cl1 Mn1 Cl1 180.00(9) . 2_666 ?
Cl2A Mn1 Cl3 77.41(8) 2_666 2_666 ?
Cl2A Mn1 Cl3 102.59(8) . 2_666 ?
Cl1 Mn1 Cl3 101.09(7) . 2_666 ?
Cl1 Mn1 Cl3 78.91(7) 2_666 2_666 ?
Cl2A Mn1 Cl3 102.59(8) 2_666 . ?
Cl2A Mn1 Cl3 77.41(8) . . ?
Cl1 Mn1 Cl3 78.91(7) . . ?
Cl1 Mn1 Cl3 101.09(7) 2_666 . ?
Cl3 Mn1 Cl3 180.00(9) 2_666 . ?

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
N1A C1A C2A C3 -161.2(8) . . . . ?
N1B C1B C2B C3 161.0(7) . . . . ?
C1B C2B C3 C4 -22.0(14) . . . . ?
C1A C2A C3 C4 22.3(15) . . . . ?
C2B C3 C4 C5 -179.8(8) . . . . ?
C2A C3 C4 C5 -179.8(8) . . . . ?
C3 C4 C5 C6 179.1(8) . . . . ?
C4 C5 C6 C7 179.6(8) . . . . ?
C5 C6 C7 C8 -179.1(8) . . . . ?
C6 C7 C8 C9 -179.8(8) . . . . ?
C7 C8 C9 C10 178.8(8) . . . . ?
C8 C9 C10 C11 178.4(9) . . . . ?
C9 C10 C11 C12 177.3(10) . . . . ?

_refine_diff_density_max         2.825
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.164



