# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2159529'
loop_
_audit_author_name
_audit_author_address
Zhu
;Peking University
China
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H110 Cl3 Mn3 N6 O18'
_chemical_formula_weight         1786.96

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           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-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+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   22.2032(3)
_cell_length_b                   22.2032(3)
_cell_length_c                   30.9870(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13229.4(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    9081
_cell_measurement_theta_min      2.6900
_cell_measurement_theta_max      29.4120

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             5628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.85042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.834
_oxdiff_exptl_absorpt_empirical_full_max 1.230
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16002
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.493
_diffrn_reflns_theta_max         29.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3776
_reflns_number_gt                3243
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0832P)²+16.4887P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         3776
_refine_ls_number_parameters     202
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.015
_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
Mn1 Mn 0.49466(2) 0.6667 0.4167 0.03097(13) Uani 1 2 d DS T P . .
Cl1 Cl 0.68830(4) 1.02163(4) 0.4167 0.0566(2) Uani 1 2 d S T P . .
O1 O 0.43996(6) 0.67167(7) 0.46110(4) 0.0365(3) Uani 1 1 d . . . . .
O2A O 0.5562(4) 0.7821(2) 0.4047(2) 0.0528(13) Uani 0.801(5) 1 d D . P A 1
H2A H 0.5971 0.8071 0.4203 0.063 Uiso 0.801(5) 1 calc R U P A 1
O2B O 0.564(2) 0.7806(10) 0.4017(9) 0.0528(13) Uani 0.199(5) 1 d D . P A 2
H2B H 0.5886 0.8119 0.4238 0.063 Uiso 0.199(5) 1 calc R U P A 2
O3A O 0.6664(4) 0.8750(4) 0.4470(6) 0.0755(15) Uani 0.643(5) 1 d D . P B 1
H3A H 0.6668 0.9109 0.4404 0.113 Uiso 0.643(5) 1 calc R U P B 1
O3B O 0.6749(9) 0.8919(9) 0.4452(12) 0.0755(15) Uani 0.357(5) 1 d D . P B 2
H3B H 0.6700 0.9229 0.4346 0.113 Uiso 0.357(5) 1 calc R U P B 2
N1 N 0.57103(7) 0.68440(7) 0.45741(4) 0.0325(3) Uani 1 1 d . . . . .
C1 C 0.57741(9) 0.71108(9) 0.49566(5) 0.0347(3) Uani 1 1 d . . . . .
H1 H 0.6187 0.7243 0.5104 0.042 Uiso 1 1 calc R U . . .
C2 C 0.52664(9) 0.72184(9) 0.51700(5) 0.0341(3) Uani 1 1 d . . . . .
C3 C 0.45886(8) 0.69858(8) 0.49982(5) 0.0310(3) Uani 1 1 d . . . . .
C4 C 0.40878(9) 0.70327(9) 0.52601(5) 0.0317(3) Uani 1 1 d . . . . .
C5 C 0.42974(10) 0.73710(10) 0.56528(6) 0.0406(4) Uani 1 1 d . . . . .
H5 H 0.3978 0.7428 0.5816 0.049 Uiso 1 1 calc R U . . .
C6 C 0.49744(10) 0.76319(12) 0.58138(6) 0.0470(5) Uani 1 1 d . . . . .
H6 H 0.5102 0.7865 0.6077 0.056 Uiso 1 1 calc R U . . .
C7 C 0.54432(10) 0.75403(10) 0.55804(6) 0.0417(4) Uani 1 1 d . . . . .
H7 H 0.5885 0.7691 0.5692 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3333 0.6667 0.51080(8) 0.0299(5) Uani 1 3 d S T P . .
H8 H 0.3333 0.6667 0.4792 0.036 Uiso 1 3 calc R U P . .
C9 C 0.62404(9) 0.67442(9) 0.43873(5) 0.0341(3) Uani 1 1 d . . . . .
C10 C 0.68089(10) 0.67932(11) 0.46109(6) 0.0433(4) Uani 1 1 d . . . . .
H10 H 0.6850 0.6872 0.4907 0.052 Uiso 1 1 calc R U . . .
C11 C 0.73111(11) 0.67232(13) 0.43875(7) 0.0503(5) Uani 1 1 d . . . . .
H11 H 0.7689 0.6752 0.4535 0.060 Uiso 1 1 calc R U . . .
C12A C 0.5386(2) 0.82081(17) 0.37519(13) 0.0771(11) Uani 0.801(5) 1 d D . P A 1
H12A H 0.5559 0.8674 0.3863 0.092 Uiso 0.801(5) 1 calc R U P A 1
H12B H 0.4884 0.7987 0.3729 0.092 Uiso 0.801(5) 1 calc R U P A 1
C12B C 0.5714(9) 0.8049(7) 0.3572(6) 0.0771(11) Uani 0.199(5) 1 d D . P A 2
H12C H 0.5405 0.7657 0.3393 0.092 Uiso 0.199(5) 1 calc R U P A 2
H12D H 0.6186 0.8204 0.3478 0.092 Uiso 0.199(5) 1 calc R U P A 2
C13A C 0.5679(3) 0.8248(3) 0.33256(17) 0.116(2) Uani 0.801(5) 1 d D . P A 1
H13A H 0.6177 0.8487 0.3345 0.174 Uiso 0.801(5) 1 calc R U P A 1
H13B H 0.5540 0.8497 0.3134 0.174 Uiso 0.801(5) 1 calc R U P A 1
H13C H 0.5513 0.7787 0.3216 0.174 Uiso 0.801(5) 1 calc R U P A 1
C13B C 0.5565(14) 0.8612(11) 0.3493(8) 0.116(2) Uani 0.199(5) 1 d D . P A 2
H13D H 0.5086 0.8453 0.3557 0.174 Uiso 0.199(5) 1 calc R U P A 2
H13E H 0.5656 0.8751 0.3196 0.174 Uiso 0.199(5) 1 calc R U P A 2
H13F H 0.5856 0.9002 0.3674 0.174 Uiso 0.199(5) 1 calc R U P A 2
C14A C 0.7314(3) 0.8795(3) 0.43365(17) 0.0847(12) Uani 0.643(5) 1 d D . P B 1
H14A H 0.7515 0.9118 0.4098 0.102 Uiso 0.643(5) 1 calc R U P B 1
H14B H 0.7228 0.8342 0.4241 0.102 Uiso 0.643(5) 1 calc R U P B 1
C14B C 0.7490(6) 0.9167(5) 0.4512(3) 0.0847(12) Uani 0.357(5) 1 d D . P B 2
H14C H 0.7735 0.9319 0.4239 0.102 Uiso 0.357(5) 1 calc R U P B 2
H14D H 0.7692 0.9554 0.4713 0.102 Uiso 0.357(5) 1 calc R U P B 2
C15A C 0.7809(4) 0.9039(6) 0.4710(2) 0.115(3) Uani 0.643(5) 1 d D . P B 1
H15A H 0.7966 0.9521 0.4765 0.173 Uiso 0.643(5) 1 calc R U P B 1
H15B H 0.8200 0.8982 0.4644 0.173 Uiso 0.643(5) 1 calc R U P B 1
H15C H 0.7576 0.8769 0.4962 0.173 Uiso 0.643(5) 1 calc R U P B 1
C15B C 0.7539(7) 0.8595(8) 0.4680(5) 0.115(3) Uani 0.357(5) 1 d D . P B 2
H15D H 0.8011 0.8750 0.4761 0.173 Uiso 0.357(5) 1 calc R U P B 2
H15E H 0.7395 0.8241 0.4463 0.173 Uiso 0.357(5) 1 calc R U P B 2
H15F H 0.7243 0.8409 0.4928 0.173 Uiso 0.357(5) 1 calc R U 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 O1 1.8756(12) . ?
Mn1 O1 1.8757(12) 11_565 ?
Mn1 N1 1.9890(14) 11_565 ?
Mn1 N1 1.9891(14) . ?
Mn1 O2A 2.252(4) 11_565 ?
Mn1 O2A 2.252(4) . ?
Mn1 O2B 2.257(16) 11_565 ?
Mn1 O2B 2.257(16) . ?
O1 C3 1.3125(18) . ?
O2A C12A 1.437(7) . ?
O2A H2A 0.9300 . ?
O2B C12B 1.461(19) . ?
O2B H2B 0.9300 . ?
O3A C14A 1.456(12) . ?
O3A H3A 0.8200 . ?
O3B C14B 1.462(17) . ?
O3B H3B 0.8200 . ?
N1 C1 1.301(2) . ?
N1 C9 1.425(2) . ?
C1 C2 1.426(2) . ?
C1 H1 0.9300 . ?
C2 C7 1.415(2) . ?
C2 C3 1.427(2) . ?
C3 C4 1.422(2) . ?
C4 C5 1.383(2) . ?
C4 C8 1.5255(18) . ?
C5 C6 1.405(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.364(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C4 1.5256(18) 2_665 ?
C8 C4 1.5256(18) 3_565 ?
C8 H8 0.9800 . ?
C9 C10 1.396(2) . ?
C9 C9 1.399(3) 11_565 ?
C10 C11 1.386(3) . ?
C10 H10 0.9300 . ?
C11 C11 1.386(4) 11_565 ?
C11 H11 0.9300 . ?
C12A C13A 1.455(7) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12B C13B 1.465(17) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14A C15A 1.499(7) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14B C15B 1.425(15) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?

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 O1 94.75(7) . 11_565 ?
O1 Mn1 N1 170.05(6) . 11_565 ?
O1 Mn1 N1 92.04(5) 11_565 11_565 ?
O1 Mn1 N1 92.04(5) . . ?
O1 Mn1 N1 170.04(6) 11_565 . ?
N1 Mn1 N1 82.22(8) 11_565 . ?
O1 Mn1 O2A 87.4(2) . 11_565 ?
O1 Mn1 O2A 95.5(2) 11_565 11_565 ?
N1 Mn1 O2A 84.7(2) 11_565 11_565 ?
N1 Mn1 O2A 92.0(2) . 11_565 ?
O1 Mn1 O2A 95.5(2) . . ?
O1 Mn1 O2A 87.4(2) 11_565 . ?
N1 Mn1 O2A 92.0(2) 11_565 . ?
N1 Mn1 O2A 84.7(2) . . ?
O2A Mn1 O2A 175.6(5) 11_565 . ?
O1 Mn1 O2B 89.1(9) . 11_565 ?
O1 Mn1 O2B 100.7(10) 11_565 11_565 ?
N1 Mn1 O2B 82.5(9) 11_565 11_565 ?
N1 Mn1 O2B 86.6(11) . 11_565 ?
O1 Mn1 O2B 100.7(10) . . ?
O1 Mn1 O2B 89.1(9) 11_565 . ?
N1 Mn1 O2B 86.6(11) 11_565 . ?
N1 Mn1 O2B 82.5(9) . . ?
O2B Mn1 O2B 166(2) 11_565 . ?
C3 O1 Mn1 128.98(11) . . ?
C12A O2A Mn1 126.4(4) . . ?
C12A O2A H2A 116.8 . . ?
Mn1 O2A H2A 116.8 . . ?
C12B O2B Mn1 119.7(16) . . ?
C12B O2B H2B 120.2 . . ?
Mn1 O2B H2B 120.2 . . ?
C14A O3A H3A 109.5 . . ?
C14B O3B H3B 109.5 . . ?
C1 N1 C9 122.05(14) . . ?
C1 N1 Mn1 123.81(12) . . ?
C9 N1 Mn1 113.58(10) . . ?
N1 C1 C2 125.70(15) . . ?
N1 C1 H1 117.2 . . ?
C2 C1 H1 117.2 . . ?
C7 C2 C1 117.29(15) . . ?
C7 C2 C3 119.60(15) . . ?
C1 C2 C3 123.03(14) . . ?
O1 C3 C4 118.12(14) . . ?
O1 C3 C2 123.02(14) . . ?
C4 C3 C2 118.85(14) . . ?
C5 C4 C3 118.61(15) . . ?
C5 C4 C8 122.88(16) . . ?
C3 C4 C8 118.39(14) . . ?
C4 C5 C6 122.46(17) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C7 C6 C5 119.30(15) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C2 120.82(16) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C4 C8 C4 110.91(10) . 2_665 ?
C4 C8 C4 110.91(10) . 3_565 ?
C4 C8 C4 110.91(10) 2_665 3_565 ?
C4 C8 H8 108.0 . . ?
C4 C8 H8 108.0 2_665 . ?
C4 C8 H8 108.0 3_565 . ?
C10 C9 C9 119.97(10) . 11_565 ?
C10 C9 N1 124.84(15) . . ?
C9 C9 N1 115.19(8) 11_565 . ?
C11 C10 C9 119.36(17) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C11 120.57(11) . 11_565 ?
C10 C11 H11 119.7 . . ?
C11 C11 H11 119.7 11_565 . ?
O2A C12A C13A 111.5(5) . . ?
O2A C12A H12A 109.3 . . ?
C13A C12A H12A 109.3 . . ?
O2A C12A H12B 109.3 . . ?
C13A C12A H12B 109.3 . . ?
H12A C12A H12B 108.0 . . ?
O2B C12B C13B 117(2) . . ?
O2B C12B H12C 108.2 . . ?
C13B C12B H12C 108.2 . . ?
O2B C12B H12D 108.2 . . ?
C13B C12B H12D 108.2 . . ?
H12C C12B H12D 107.3 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
O3A C14A C15A 109.1(8) . . ?
O3A C14A H14A 109.9 . . ?
C15A C14A H14A 109.9 . . ?
O3A C14A H14B 109.9 . . ?
C15A C14A H14B 109.9 . . ?
H14A C14A H14B 108.3 . . ?
C15B C14B O3B 106.4(12) . . ?
C15B C14B H14C 110.4 . . ?
O3B C14B H14C 110.4 . . ?
C15B C14B H14D 110.4 . . ?
O3B C14B H14D 110.4 . . ?
H14C C14B H14D 108.6 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?

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
O1 Mn1 O1 C3 -154.91(17) 11_565 . . . ?
N1 Mn1 O1 C3 17.79(15) . . . . ?
O2A Mn1 O1 C3 109.7(3) 11_565 . . . ?
O2A Mn1 O1 C3 -67.0(2) . . . . ?
O2B Mn1 O1 C3 104.4(11) 11_565 . . . ?
O2B Mn1 O1 C3 -64.9(9) . . . . ?
C9 N1 C1 C2 -178.94(16) . . . . ?
Mn1 N1 C1 C2 10.2(3) . . . . ?
N1 C1 C2 C7 -177.73(17) . . . . ?
N1 C1 C2 C3 5.6(3) . . . . ?
Mn1 O1 C3 C4 172.71(11) . . . . ?
Mn1 O1 C3 C2 -8.6(2) . . . . ?
C7 C2 C3 O1 176.28(16) . . . . ?
C1 C2 C3 O1 -7.1(3) . . . . ?
C7 C2 C3 C4 -5.1(2) . . . . ?
C1 C2 C3 C4 171.58(16) . . . . ?
O1 C3 C4 C5 -174.30(16) . . . . ?
C2 C3 C4 C5 7.0(2) . . . . ?
O1 C3 C4 C8 9.6(2) . . . . ?
C2 C3 C4 C8 -169.13(14) . . . . ?
C3 C4 C5 C6 -4.0(3) . . . . ?
C8 C4 C5 C6 171.95(17) . . . . ?
C4 C5 C6 C7 -1.2(3) . . . . ?
C5 C6 C7 C2 3.3(3) . . . . ?
C1 C2 C7 C6 -176.93(19) . . . . ?
C3 C2 C7 C6 -0.1(3) . . . . ?
C5 C4 C8 C4 35.0(2) . . . 2_665 ?
C3 C4 C8 C4 -149.10(16) . . . 2_665 ?
C5 C4 C8 C4 -88.75(16) . . . 3_565 ?
C3 C4 C8 C4 87.2(2) . . . 3_565 ?
C1 N1 C9 C10 12.4(3) . . . . ?
Mn1 N1 C9 C10 -175.87(15) . . . . ?
C1 N1 C9 C9 -167.38(19) . . . 11_565 ?
Mn1 N1 C9 C9 4.4(2) . . . 11_565 ?
C9 C9 C10 C11 3.4(3) 11_565 . . . ?
N1 C9 C10 C11 -176.39(19) . . . . ?
C9 C10 C11 C11 0.4(4) . . . 11_565 ?
Mn1 O2A C12A C13A -90.0(6) . . . . ?
Mn1 O2B C12B C13B 125(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2A H2A O3A 0.93 1.73 2.630(13) 161.2 .
O2B H2B O3B 0.93 1.97 2.81(4) 149.5 .
O3A H3A Cl1 0.82 2.37 3.185(9) 169.8 .
O3B H3B Cl1 0.82 2.09 2.88(2) 161.7 .

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.060



