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

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

data_SCNU-Z3
_database_code_depnum_ccdc_archive 'CCDC 1973092'
loop_
_audit_author_name
_audit_author_address
'Shengrun Zheng'
;South China Normal University
China
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H86 Cl3 Mn10 N86 O27'
_chemical_formula_weight         3724.41

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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'

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

_cell_length_a                   19.1551(3)
_cell_length_b                   19.1551(3)
_cell_length_c                   19.1551(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7028.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3587
_cell_measurement_theta_min      2.3810
_cell_measurement_theta_max      26.6300

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.880
_exptl_crystal_F_000             1877
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.514
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14638
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         29.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1825
_reflns_number_gt                1410
_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 FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.1075P)²+7.5607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1825
_refine_ls_number_parameters     103
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1899
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.004

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 0.14146(5) 0.500000 0.000000 0.0224(3) Uani 0.75 4 d S T P . .
Cl1 Cl 0.000000 0.500000 0.000000 0.0262(5) Uani 1 16 d S T P . .
C4 C 0.23888(15) 0.23888(15) 0.14969(18) 0.0381(9) Uani 1 2 d S T P B .
H4 H 0.258689 0.258687 0.110030 0.046 Uiso 1 2 calc R U P . .
C3 C 0.17955(14) 0.2684(2) 0.17955(14) 0.0375(8) Uani 1 2 d S T P . .
O1 O 0.2577(3) 0.500000 0.000000 0.0529(14) Uani 0.75 4 d S T P . .
Mn2 Mn 0.000000 0.000000 0.000000 0.0346(6) Uani 1 48 d S T P . .
O2 O 0.000000 0.1105(5) 0.0158(16) 0.066(8) Uani 0.125 1 d S U P A -1
C8 C 0.0260(11) 0.2952(7) 0.002(5) 0.073(8) Uani 0.125 1 d D U P A -1
H8A H 0.076088 0.294266 -0.000513 0.109 Uiso 0.125 1 calc R U P A -1
H8B H 0.011684 0.329267 0.035888 0.109 Uiso 0.125 1 calc R U P A -1
H8C H 0.007290 0.307389 -0.042852 0.109 Uiso 0.125 1 calc R U P A -1
C5 C 0.000000 0.1700(8) -0.0176(11) 0.073(6) Uani 0.125 1 d DS U P A -1
C6 C 0.000000 0.1789(16) -0.0970(11) 0.116(8) Uani 0.125 1 d DS U P A -1
H6A H 0.003340 0.133902 -0.118868 0.174 Uiso 0.125 1 calc R U P A -1
H6B H 0.039148 0.207034 -0.110657 0.174 Uiso 0.125 1 calc R U P A -1
H6C H -0.042488 0.201284 -0.111302 0.174 Uiso 0.125 1 calc R U P A -1
C7 C 0.000000 0.2234(18) 0.0997(12) 0.106(8) Uani 0.125 1 d DS U P A -1
H7A H -0.027110 0.259959 0.120742 0.160 Uiso 0.125 1 d R U P A -1
H7B H 0.047070 0.225611 0.116808 0.160 Uiso 0.125 1 d R U P A -1
H7C H -0.019961 0.178961 0.111465 0.160 Uiso 0.125 1 d R U P A -1
N3 N 0.000000 0.2257(6) 0.0228(8) 0.070(5) Uani 0.125 1 d DS U P A -1
O1W O 0.3157(6) 0.3157(6) 0.000000 0.262(8) Uani 1 4 d S T P . .
C2 C 0.14967(14) 0.3312(2) 0.14967(14) 0.0420(9) Uani 0.6667 2 d S T P B 1
N1 N 0.13177(13) 0.41891(13) 0.08309(13) 0.0464(7) Uani 0.6667 1 d . . P B 1
N2 N 0.17329(14) 0.36423(14) 0.09305(14) 0.0483(7) Uani 0.6667 1 d . . P B 1
N1B N 0.14967(14) 0.3312(2) 0.14967(14) 0.0420(9) Uani 0.1667 1 d S . P B -2
C1B C 0.17329(14) 0.36423(14) 0.09305(14) 0.0483(7) Uani 0.1667 1 d . . P B -2
H1B H 0.211411 0.351446 0.065838 0.058 Uiso 0.1667 1 calc R U P B -2
N2B N 0.13177(13) 0.41891(13) 0.08309(13) 0.0464(7) Uani 0.1667 1 d . . P B -2
C3B C 0.08309(13) 0.41891(13) 0.13177(13) 0.0464(7) Uani 0.1667 1 d . . P B -2
C4B C 0.09305(14) 0.36423(14) 0.17329(14) 0.0483(7) Uani 0.1667 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
Mn1 N2B 2.232(2) . ?
Mn1 N1 2.232(2) . ?
Mn1 N1 2.232(2) 26 ?
Mn1 N1 2.232(2) 27_565 ?
Mn1 N1 2.232(2) 4_565 ?
Mn1 O1 2.227(6) . ?
Mn1 Cl1 2.7097(9) . ?
C4 C3 1.392(2) 9 ?
C4 C3 1.392(2) . ?
C3 C2 1.450(5) . ?
C3 N1B 1.450(5) . ?
Mn2 O2 2.137(10) . ?
O2 C5 1.31(2) . ?
C8 N3 1.48(3) . ?
C5 N3 1.32(2) . ?
C5 C6 1.531(18) . ?
C7 N3 1.47(2) . ?
C2 N2 1.334(3) 48 ?
C2 N2 1.334(3) . ?
N1 N1 1.319(5) 48 ?
N1 N2 1.329(3) . ?
N1B C1B 1.334(3) . ?
N1B C4B 1.334(3) . ?
C1B N2B 1.329(3) . ?
N2B C3B 1.319(5) . ?
C3B C4B 1.329(3) . ?

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
N1 Mn1 N1 90.99(14) . 26 ?
N1 Mn1 N1 88.22(13) . 27_565 ?
N1 Mn1 N1 170.46(14) 26 27_565 ?
N1 Mn1 N1 170.46(14) . 4_565 ?
N1 Mn1 N1 88.22(13) 26 4_565 ?
N1 Mn1 N1 90.99(14) 27_565 4_565 ?
N2B Mn1 O1 94.77(7) . . ?
N1 Mn1 O1 94.77(7) . . ?
N1 Mn1 O1 94.77(7) 26 . ?
N1 Mn1 O1 94.77(7) 27_565 . ?
N1 Mn1 O1 94.77(7) 4_565 . ?
N2B Mn1 Cl1 85.23(7) . . ?
N1 Mn1 Cl1 85.23(7) . . ?
N1 Mn1 Cl1 85.23(7) 26 . ?
N1 Mn1 Cl1 85.23(7) 27_565 . ?
N1 Mn1 Cl1 85.23(7) 4_565 . ?
O1 Mn1 Cl1 180.0 . . ?
Mn1 Cl1 Mn1 90.0 . 45_565 ?
Mn1 Cl1 Mn1 180.0 . 25_565 ?
Mn1 Cl1 Mn1 90.0 45_565 25_565 ?
Mn1 Cl1 Mn1 90.0 . 21 ?
Mn1 Cl1 Mn1 180.0 45_565 21 ?
Mn1 Cl1 Mn1 90.0 25_565 21 ?
C3 C4 C3 119.6(3) 9 . ?
C4 C3 C4 120.4(3) . 5 ?
C4 C3 C2 119.80(17) . . ?
C4 C3 C2 119.80(17) 5 . ?
C4 C3 N1B 119.80(17) . . ?
C4 C3 N1B 119.80(17) 5 . ?
C5 O2 Mn2 143(2) . . ?
N3 C5 O2 115(2) . . ?
N3 C5 C6 119.5(15) . . ?
O2 C5 C6 126(2) . . ?
C5 N3 C7 124.2(19) . . ?
C5 N3 C8 125(3) . . ?
C7 N3 C8 107(4) . . ?
N2 C2 N2 109.1(3) 48 . ?
N2 C2 C3 125.45(16) 48 . ?
N2 C2 C3 125.45(16) . . ?
N1 N1 N2 108.76(15) 48 . ?
N1 N1 Mn1 124.27(6) 48 . ?
N2 N1 Mn1 126.96(18) . . ?
N1 N2 C2 106.7(2) . . ?
C1B N1B C4B 109.1(3) . . ?
C1B N1B C3 125.45(16) . . ?
C4B N1B C3 125.45(16) . . ?
N2B C1B N1B 106.7(2) . . ?
C3B N2B C1B 108.76(15) . . ?
C3B N2B Mn1 124.27(6) . . ?
C1B N2B Mn1 126.96(18) . . ?
N2B C3B C4B 108.76(15) . . ?
C3B C4B N1B 106.7(2) . . ?

_refine_diff_density_max         0.799
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.081


# start Validation Reply Form
_vrf_PLAT308_ALERT_2_A           
;
PROBLEM: _Single Bonded Metal Atom in Structure  (Unusual)        Mn2 Check 
RESPONSE: This alert should not apply to this structure. In the structure, the Mn2 is coordinated
by six oxygen atoms.
;
# end Validation Reply Form

