# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_MnTMPPCl
_database_code_depnum_ccdc_archive 'CCDC 2349504'
loop_
_audit_author_name
_audit_author_address
'Biplab Mondal' 'Indian Institute of Technology Guwahati'
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-11-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H52 Cl2 Mn N4 O12'
_chemical_formula_sum            'C56 H52 Cl2 Mn N4 O12'
_chemical_formula_weight         1098.85
_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'
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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0273(4)
_cell_length_b                   12.4667(6)
_cell_length_c                   14.3129(7)
_cell_angle_alpha                86.5190(10)
_cell_angle_beta                 75.1190(10)
_cell_angle_gamma                88.2800(10)
_cell_volume                     1381.60(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Blue-Green
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             571
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28860
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.142
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4109
_reflns_number_total             4862
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1131P)²+2.1647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C11(H11), C25(H25), C4(H4), C28(H28), C18(H18), C14(H14), C13(H13)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C24(H24A,H24B,
 H24C), C6(H6A,H6B,H6C), C22(H22A,H22B,H22C)
;
_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
Mn1 Mn 1.000000 1.000000 0.500000 0.0262(2) Uani 1 2 d S . P . .
Cl1 Cl 0.7278(2) 1.10912(13) 0.50441(13) 0.0972(5) Uani 1 1 d . . . . .
N2 N 0.8598(3) 0.8706(2) 0.55838(18) 0.0291(6) Uani 1 1 d . . . . .
N1 N 1.0030(3) 0.9531(2) 0.36757(18) 0.0289(6) Uani 1 1 d . . . . .
O1 O 0.9527(4) 0.4687(2) 0.2142(2) 0.0593(8) Uani 1 1 d . . . . .
O4 O 0.2966(4) 0.8595(3) 0.9915(2) 0.0599(8) Uani 1 1 d . . . . .
O3 O 0.3793(4) 0.5539(2) 0.3681(2) 0.0582(8) Uani 1 1 d . . . . .
O2 O 0.6131(4) 0.4287(2) 0.2536(2) 0.0612(8) Uani 1 1 d . . . . .
O5 O 0.4563(4) 0.7315(3) 1.0987(2) 0.0660(9) Uani 1 1 d . . . . .
O6 O 0.7959(4) 0.6930(3) 1.0416(2) 0.0710(10) Uani 1 1 d . . . . .
C26 C 0.9180(4) 0.9938(2) 0.7197(2) 0.0299(7) Uani 1 1 d . . . . .
C1 C 0.9295(4) 0.8636(2) 0.3446(2) 0.0293(7) Uani 1 1 d . . . . .
C15 C 0.8006(4) 0.8430(3) 0.6555(2) 0.0317(7) Uani 1 1 d . . . . .
C27 C 0.9457(5) 1.0515(3) 0.7974(2) 0.0382(8) Uani 1 1 d . . . . .
H27 H 0.905533 1.032660 0.863039 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7783(5) 0.6902(3) 0.3715(2) 0.0355(7) Uani 1 1 d . . . . .
C11 C 0.6038(5) 0.6686(3) 0.3918(2) 0.0392(8) Uani 1 1 d . . . . .
H11 H 0.523723 0.712673 0.431388 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8193(5) 0.7970(3) 0.8889(2) 0.0386(8) Uani 1 1 d . . . . .
H25 H 0.936758 0.782338 0.867115 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8250(4) 0.9003(3) 0.7313(2) 0.0312(7) Uani 1 1 d . . . . .
C17 C 0.7348(4) 0.8591(3) 0.8318(2) 0.0330(7) Uani 1 1 d . . . . .
C5 C 0.8429(5) 0.5368(3) 0.2734(3) 0.0445(9) Uani 1 1 d . . . . .
C2 C 0.8404(4) 0.7853(3) 0.4108(2) 0.0332(7) Uani 1 1 d . . . . .
C4 C 0.8986(5) 0.6235(3) 0.3132(2) 0.0399(8) Uani 1 1 d . . . . .
H4 H 1.015715 0.637075 0.300943 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4684(5) 0.8420(3) 0.9549(2) 0.0410(8) Uani 1 1 d . . . . .
C28 C 1.0402(5) 1.1379(3) 0.7585(2) 0.0387(8) Uani 1 1 d . . . . .
H28 H 1.078853 1.189270 0.792213 0.046 Uiso 1 1 calc R U . . .
C18 C 0.5606(5) 0.8827(3) 0.8646(2) 0.0395(8) Uani 1 1 d . . . . .
H18 H 0.505353 0.925808 0.826077 0.047 Uiso 1 1 calc R U . . .
C12 C 0.8095(4) 0.7899(2) 0.5107(2) 0.0323(7) Uani 1 1 d . . . . .
C23 C 0.7265(5) 0.7564(3) 0.9799(2) 0.0430(8) Uani 1 1 d . . . . .
C9 C 0.5489(5) 0.5804(3) 0.3526(3) 0.0429(8) Uani 1 1 d . . . . .
C14 C 0.7130(5) 0.7436(3) 0.6676(3) 0.0437(9) Uani 1 1 d . . . . .
H14 H 0.660645 0.708037 0.726410 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6672(6) 0.5158(3) 0.2921(3) 0.0463(9) Uani 1 1 d . . . . .
C21 C 0.5504(5) 0.7780(3) 1.0121(3) 0.0441(9) Uani 1 1 d . . . . .
C13 C 0.7191(5) 0.7102(3) 0.5799(3) 0.0438(9) Uani 1 1 d . . . . .
H13 H 0.673351 0.647058 0.566341 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2114(6) 0.9276(5) 0.9349(3) 0.0663(13) Uani 1 1 d . . . . .
H20A H 0.261834 0.997518 0.925437 0.099 Uiso 1 1 calc R U . . .
H20B H 0.091346 0.933477 0.967633 0.099 Uiso 1 1 calc R U . . .
H20C H 0.223265 0.897762 0.873153 0.099 Uiso 1 1 calc R U . . .
C10 C 0.2585(6) 0.6010(4) 0.4444(4) 0.0674(13) Uani 1 1 d . . . . .
H10A H 0.295367 0.589628 0.503028 0.101 Uiso 1 1 calc R U . . .
H10B H 0.148100 0.568762 0.452870 0.101 Uiso 1 1 calc R U . . .
H10C H 0.249537 0.676722 0.429510 0.101 Uiso 1 1 calc R U . . .
C8 C 0.6007(6) 0.4493(4) 0.1568(3) 0.0657(12) Uani 1 1 d . . . . .
H8A H 0.520432 0.507441 0.154567 0.098 Uiso 1 1 calc R U . . .
H8B H 0.561553 0.386034 0.134355 0.098 Uiso 1 1 calc R U . . .
H8C H 0.711945 0.468320 0.116031 0.098 Uiso 1 1 calc R U . . .
C24 C 0.9707(6) 0.6633(4) 1.0130(4) 0.0677(13) Uani 1 1 d . . . . .
H24A H 0.993281 0.628621 0.952806 0.102 Uiso 1 1 calc R U . . .
H24B H 0.998207 0.614654 1.061660 0.102 Uiso 1 1 calc R U . . .
H24C H 1.040163 0.726180 1.004864 0.102 Uiso 1 1 calc R U . . .
C6 C 1.1324(7) 0.4822(5) 0.2012(4) 0.0780(16) Uani 1 1 d . . . . .
H6A H 1.165415 0.551101 0.169071 0.117 Uiso 1 1 calc R U . . .
H6B H 1.194822 0.426607 0.162523 0.117 Uiso 1 1 calc R U . . .
H6C H 1.158389 0.478184 0.263136 0.117 Uiso 1 1 calc R U . . .
C22 C 0.4564(8) 0.7886(5) 1.1807(3) 0.0802(16) Uani 1 1 d . . . . .
H22A H 0.571553 0.790194 1.188501 0.120 Uiso 1 1 calc R U . . .
H22B H 0.382414 0.753654 1.237159 0.120 Uiso 1 1 calc R U . . .
H22C H 0.415334 0.860728 1.172324 0.120 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
Mn1 Cl1 2.5277(17) 2_776 ?
Mn1 Cl1 2.5276(17) . ?
Mn1 N2 2.007(2) . ?
Mn1 N2 2.007(2) 2_776 ?
Mn1 N1 2.011(2) 2_776 ?
Mn1 N1 2.011(2) . ?
N2 C15 1.374(4) . ?
N2 C12 1.375(4) . ?
N1 C26 1.385(4) 2_776 ?
N1 C1 1.373(4) . ?
O1 C5 1.370(5) . ?
O1 C6 1.420(6) . ?
O4 C19 1.360(5) . ?
O4 C20 1.418(5) . ?
O3 C9 1.370(5) . ?
O3 C10 1.407(6) . ?
O2 C7 1.377(4) . ?
O2 C8 1.421(6) . ?
O5 C21 1.379(4) . ?
O5 C22 1.409(6) . ?
O6 C23 1.362(4) . ?
O6 C24 1.402(6) . ?
C26 C27 1.427(4) . ?
C26 C16 1.382(5) . ?
C1 C2 1.394(5) . ?
C1 C28 1.434(4) 2_776 ?
C15 C16 1.392(4) . ?
C15 C14 1.423(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.344(5) . ?
C3 C11 1.387(5) . ?
C3 C2 1.494(4) . ?
C3 C4 1.393(5) . ?
C11 H11 0.9300 . ?
C11 C9 1.396(5) . ?
C25 H25 0.9300 . ?
C25 C17 1.380(5) . ?
C25 C23 1.397(5) . ?
C16 C17 1.502(4) . ?
C17 C18 1.385(5) . ?
C5 C4 1.388(5) . ?
C5 C7 1.396(6) . ?
C2 C12 1.391(5) . ?
C4 H4 0.9300 . ?
C19 C18 1.388(5) . ?
C19 C21 1.381(5) . ?
C28 H28 0.9300 . ?
C18 H18 0.9300 . ?
C12 C13 1.432(5) . ?
C23 C21 1.393(6) . ?
C9 C7 1.384(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.335(5) . ?
C13 H13 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
Cl1 Mn1 Cl1 180.0 . 2_776 ?
N2 Mn1 Cl1 89.46(9) . 2_776 ?
N2 Mn1 Cl1 89.46(9) 2_776 . ?
N2 Mn1 Cl1 90.54(9) 2_776 2_776 ?
N2 Mn1 Cl1 90.54(9) . . ?
N2 Mn1 N2 180.0 2_776 . ?
N2 Mn1 N1 90.86(10) . 2_776 ?
N2 Mn1 N1 90.86(10) 2_776 . ?
N2 Mn1 N1 89.14(10) . . ?
N2 Mn1 N1 89.14(10) 2_776 2_776 ?
N1 Mn1 Cl1 90.26(9) . . ?
N1 Mn1 Cl1 89.73(9) 2_776 . ?
N1 Mn1 Cl1 89.74(9) . 2_776 ?
N1 Mn1 Cl1 90.26(9) 2_776 2_776 ?
N1 Mn1 N1 180.00(15) 2_776 . ?
C15 N2 Mn1 126.2(2) . . ?
C15 N2 C12 106.1(2) . . ?
C12 N2 Mn1 127.7(2) . . ?
C26 N1 Mn1 126.0(2) 2_776 . ?
C1 N1 Mn1 127.9(2) . . ?
C1 N1 C26 106.1(2) . 2_776 ?
C5 O1 C6 117.5(3) . . ?
C19 O4 C20 117.0(3) . . ?
C9 O3 C10 117.9(3) . . ?
C7 O2 C8 113.5(3) . . ?
C21 O5 C22 114.7(4) . . ?
C23 O6 C24 119.2(3) . . ?
N1 C26 C27 109.3(3) 2_776 . ?
C16 C26 N1 126.1(3) . 2_776 ?
C16 C26 C27 124.6(3) . . ?
N1 C1 C2 125.5(3) . . ?
N1 C1 C28 109.6(3) . 2_776 ?
C2 C1 C28 124.9(3) . 2_776 ?
N2 C15 C16 126.3(3) . . ?
N2 C15 C14 109.3(3) . . ?
C16 C15 C14 124.3(3) . . ?
C26 C27 H27 126.2 . . ?
C28 C27 C26 107.6(3) . . ?
C28 C27 H27 126.2 . . ?
C11 C3 C2 120.8(3) . . ?
C11 C3 C4 120.3(3) . . ?
C4 C3 C2 119.0(3) . . ?
C3 C11 H11 120.2 . . ?
C3 C11 C9 119.6(3) . . ?
C9 C11 H11 120.2 . . ?
C17 C25 H25 120.4 . . ?
C17 C25 C23 119.2(3) . . ?
C23 C25 H25 120.4 . . ?
C26 C16 C15 124.5(3) . . ?
C26 C16 C17 118.8(3) . . ?
C15 C16 C17 116.5(3) . . ?
C25 C17 C16 121.9(3) . . ?
C25 C17 C18 120.6(3) . . ?
C18 C17 C16 117.4(3) . . ?
O1 C5 C4 123.3(4) . . ?
O1 C5 C7 116.4(3) . . ?
C4 C5 C7 120.3(3) . . ?
C1 C2 C3 117.7(3) . . ?
C12 C2 C1 123.8(3) . . ?
C12 C2 C3 118.5(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
O4 C19 C18 123.7(3) . . ?
O4 C19 C21 116.3(3) . . ?
C21 C19 C18 120.0(3) . . ?
C1 C28 H28 126.3 2_776 . ?
C27 C28 C1 107.3(3) . 2_776 ?
C27 C28 H28 126.3 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
N2 C12 C2 125.9(3) . . ?
N2 C12 C13 109.5(3) . . ?
C2 C12 C13 124.7(3) . . ?
O6 C23 C25 124.2(3) . . ?
O6 C23 C21 115.6(3) . . ?
C21 C23 C25 120.2(3) . . ?
O3 C9 C11 123.5(4) . . ?
O3 C9 C7 116.0(3) . . ?
C7 C9 C11 120.4(3) . . ?
C15 C14 H14 126.0 . . ?
C13 C14 C15 108.0(3) . . ?
C13 C14 H14 126.0 . . ?
O2 C7 C5 120.0(4) . . ?
O2 C7 C9 120.4(4) . . ?
C9 C7 C5 119.6(3) . . ?
O5 C21 C19 119.9(4) . . ?
O5 C21 C23 120.2(3) . . ?
C19 C21 C23 119.9(3) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 C12 107.1(3) . . ?
C14 C13 H13 126.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Mn1 N2 C15 C16 0.9(5) . . . . ?
Mn1 N2 C15 C14 -177.4(2) . . . . ?
Mn1 N2 C12 C2 -3.2(5) . . . . ?
Mn1 N2 C12 C13 176.9(2) . . . . ?
Mn1 N1 C1 C2 -1.7(5) . . . . ?
Mn1 N1 C1 C28 178.9(2) . . . 2_776 ?
N2 C15 C16 C26 -1.8(6) . . . . ?
N2 C15 C16 C17 174.8(3) . . . . ?
N2 C15 C14 C13 0.4(5) . . . . ?
N2 C12 C13 C14 1.0(4) . . . . ?
N1 C26 C27 C28 -0.2(4) 2_776 . . . ?
N1 C26 C16 C15 1.9(5) 2_776 . . . ?
N1 C26 C16 C17 -174.6(3) 2_776 . . . ?
N1 C1 C2 C3 -176.5(3) . . . . ?
N1 C1 C2 C12 2.1(6) . . . . ?
O1 C5 C4 C3 178.9(3) . . . . ?
O1 C5 C7 O2 1.6(5) . . . . ?
O1 C5 C7 C9 179.0(3) . . . . ?
O4 C19 C18 C17 -178.6(3) . . . . ?
O4 C19 C21 O5 3.2(5) . . . . ?
O4 C19 C21 C23 -179.8(3) . . . . ?
O3 C9 C7 O2 -1.9(5) . . . . ?
O3 C9 C7 C5 -179.3(3) . . . . ?
O6 C23 C21 O5 -3.5(6) . . . . ?
O6 C23 C21 C19 179.6(4) . . . . ?
C26 N1 C1 C2 178.1(3) 2_776 . . . ?
C26 N1 C1 C28 -1.3(4) 2_776 . . 2_776 ?
C26 C27 C28 C1 1.0(4) . . . 2_776 ?
C26 C16 C17 C25 -83.8(4) . . . . ?
C26 C16 C17 C18 98.4(4) . . . . ?
C1 C2 C12 N2 0.4(6) . . . . ?
C1 C2 C12 C13 -179.6(3) . . . . ?
C15 N2 C12 C2 179.2(3) . . . . ?
C15 N2 C12 C13 -0.7(4) . . . . ?
C15 C16 C17 C25 99.4(4) . . . . ?
C15 C16 C17 C18 -78.5(4) . . . . ?
C15 C14 C13 C12 -0.9(5) . . . . ?
C27 C26 C16 C15 -178.8(3) . . . . ?
C27 C26 C16 C17 4.7(5) . . . . ?
C3 C11 C9 O3 -179.3(3) . . . . ?
C3 C11 C9 C7 -1.3(5) . . . . ?
C3 C2 C12 N2 179.0(3) . . . . ?
C3 C2 C12 C13 -1.0(5) . . . . ?
C11 C3 C2 C1 -118.4(4) . . . . ?
C11 C3 C2 C12 62.9(5) . . . . ?
C11 C3 C4 C5 1.6(5) . . . . ?
C11 C9 C7 O2 179.9(3) . . . . ?
C11 C9 C7 C5 2.5(6) . . . . ?
C25 C17 C18 C19 -1.3(5) . . . . ?
C25 C23 C21 O5 175.2(4) . . . . ?
C25 C23 C21 C19 -1.7(6) . . . . ?
C16 C26 C27 C28 -179.6(3) . . . . ?
C16 C15 C14 C13 -177.9(4) . . . . ?
C16 C17 C18 C19 176.6(3) . . . . ?
C17 C25 C23 O6 179.0(4) . . . . ?
C17 C25 C23 C21 0.4(6) . . . . ?
C2 C3 C11 C9 178.7(3) . . . . ?
C2 C3 C4 C5 -177.9(3) . . . . ?
C2 C12 C13 C14 -178.9(4) . . . . ?
C4 C3 C11 C9 -0.8(5) . . . . ?
C4 C3 C2 C1 61.1(4) . . . . ?
C4 C3 C2 C12 -117.6(4) . . . . ?
C4 C5 C7 O2 -179.1(3) . . . . ?
C4 C5 C7 C9 -1.7(6) . . . . ?
C28 C1 C2 C3 2.8(5) 2_776 . . . ?
C28 C1 C2 C12 -178.5(3) 2_776 . . . ?
C18 C19 C21 O5 -175.4(3) . . . . ?
C18 C19 C21 C23 1.5(6) . . . . ?
C12 N2 C15 C16 178.5(3) . . . . ?
C12 N2 C15 C14 0.2(4) . . . . ?
C23 C25 C17 C16 -176.7(3) . . . . ?
C23 C25 C17 C18 1.1(5) . . . . ?
C14 C15 C16 C26 176.3(3) . . . . ?
C14 C15 C16 C17 -7.1(5) . . . . ?
C7 C5 C4 C3 -0.4(5) . . . . ?
C21 C19 C18 C17 0.0(6) . . . . ?
C20 O4 C19 C18 -3.1(6) . . . . ?
C20 O4 C19 C21 178.3(4) . . . . ?
C10 O3 C9 C11 -15.6(6) . . . . ?
C10 O3 C9 C7 166.3(4) . . . . ?
C8 O2 C7 C5 -83.4(5) . . . . ?
C8 O2 C7 C9 99.3(5) . . . . ?
C24 O6 C23 C25 -1.6(7) . . . . ?
C24 O6 C23 C21 177.1(4) . . . . ?
C6 O1 C5 C4 6.3(6) . . . . ?
C6 O1 C5 C7 -174.4(4) . . . . ?
C22 O5 C21 C19 -96.7(5) . . . . ?
C22 O5 C21 C23 86.3(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.300 0.132 0.314 62.6 13.6 ?
2 0.300 0.868 0.686 62.6 13.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_MnTMPPOH
_database_code_depnum_ccdc_archive 'CCDC 2349505'
loop_
_audit_author_name
_audit_author_address
'Biplab Mondal' 'Indian Institute of Technology Guwahati'
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H54 Mn N4 O14'
_chemical_formula_sum            'C56 H54 Mn N4 O14'
_chemical_formula_weight         1061.97
_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'
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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.981(3)
_cell_length_b                   12.383(5)
_cell_length_c                   14.282(6)
_cell_angle_alpha                85.706(12)
_cell_angle_beta                 76.649(12)
_cell_angle_gamma                87.299(13)
_cell_volume                     1368.9(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9546
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1347 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.7751.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             555
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31375
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.280
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4129
_reflns_number_total             6126
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1006P)²+1.3551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.2132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 O7(H7A)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C2(H2), C14(H14), C21(H21), C16(H16), C17(H17), C28(H28)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C9(H9A,H9B,H9C), C11(H11A,H11B,
 H11C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_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
Mn1 Mn 1.000000 0.500000 0.500000 0.0324(2) Uani 1 2 d S . P . .
N1 N 0.9911(3) 0.5494(2) 0.63206(17) 0.0297(6) Uani 1 1 d . . . . .
N2 N 0.8601(4) 0.3721(2) 0.55695(18) 0.0313(6) Uani 1 1 d . . . . .
O3 O 0.2957(4) 0.3624(3) 0.9842(2) 0.0689(9) Uani 1 1 d . . . . .
O4 O 0.3874(4) 0.0543(3) 0.3670(2) 0.0654(9) Uani 1 1 d . . . . .
O6 O 0.9570(4) -0.0341(2) 0.2177(2) 0.0650(9) Uani 1 1 d . . . . .
O2 O 0.4590(4) 0.2294(3) 1.0902(2) 0.0725(10) Uani 1 1 d . . . . .
O5 O 0.6189(5) -0.0723(2) 0.2557(2) 0.0682(9) Uani 1 1 d . . . . .
O1 O 0.7976(5) 0.1901(3) 1.0360(2) 0.0790(11) Uani 1 1 d . . . . .
C1 C 1.0630(4) 0.6380(3) 0.6554(2) 0.0308(7) Uani 1 1 d . . . . .
C5 C 0.8186(4) 0.4043(3) 0.7288(2) 0.0312(7) Uani 1 1 d . . . . .
C19 C 0.8466(5) 0.2842(3) 0.4099(2) 0.0349(8) Uani 1 1 d . . . . .
C18 C 0.8122(5) 0.2907(2) 0.5097(2) 0.0338(8) Uani 1 1 d . . . . .
C4 C 0.9102(4) 0.4980(3) 0.7181(2) 0.0310(7) Uani 1 1 d . . . . .
C6 C 0.7296(4) 0.3633(3) 0.8280(2) 0.0333(7) Uani 1 1 d . . . . .
C15 C 0.7967(4) 0.3458(3) 0.6532(2) 0.0335(7) Uani 1 1 d . . . . .
C7 C 0.8152(5) 0.2990(3) 0.8858(2) 0.0410(8) Uani 1 1 d . . . . .
H7 H 0.932675 0.284111 0.865091 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5549(6) 0.0809(3) 0.3518(3) 0.0490(10) Uani 1 1 d . . . . .
C26 C 0.8455(6) 0.0356(3) 0.2758(3) 0.0498(10) Uani 1 1 d . . . . .
C20 C 0.7840(5) 0.1896(3) 0.3708(2) 0.0400(9) Uani 1 1 d . . . . .
C3 C 0.9343(5) 0.5560(3) 0.7962(2) 0.0400(8) Uani 1 1 d . . . . .
H3 H 0.891271 0.537903 0.861477 0.048 Uiso 1 1 calc R U . . .
C2 C 1.0300(5) 0.6411(3) 0.7585(2) 0.0409(9) Uani 1 1 d . . . . .
H2 H 1.068053 0.692510 0.792409 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4679(5) 0.3441(3) 0.9485(2) 0.0436(9) Uani 1 1 d . . . . .
C8 C 0.7253(5) 0.2563(3) 0.9756(2) 0.0468(9) Uani 1 1 d . . . . .
C14 C 0.5576(5) 0.3868(3) 0.8594(2) 0.0420(9) Uani 1 1 d . . . . .
H14 H 0.500407 0.431503 0.820812 0.050 Uiso 1 1 calc R U . . .
C24 C 0.6726(6) 0.0150(3) 0.2931(3) 0.0503(10) Uani 1 1 d . . . . .
C21 C 0.6115(5) 0.1687(3) 0.3896(2) 0.0430(9) Uani 1 1 d . . . . .
H21 H 0.532070 0.213864 0.427834 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7100(5) 0.2469(3) 0.6654(2) 0.0469(10) Uani 1 1 d . . . . .
H16 H 0.655340 0.212624 0.723885 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7205(5) 0.2112(3) 0.5781(2) 0.0450(9) Uani 1 1 d . . . . .
H17 H 0.676901 0.147362 0.564466 0.054 Uiso 1 1 calc R U . . .
C28 C 0.9029(5) 0.1222(3) 0.3146(3) 0.0435(9) Uani 1 1 d . . . . .
H28 H 1.020049 0.134924 0.303055 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5504(5) 0.2781(3) 1.0059(2) 0.0491(10) Uani 1 1 d . . . . .
C13 C 0.2078(6) 0.4318(5) 0.9276(4) 0.0817(16) Uani 1 1 d . . . . .
H13A H 0.219298 0.403180 0.865757 0.122 Uiso 1 1 calc R U . . .
H13B H 0.256071 0.502385 0.919271 0.122 Uiso 1 1 calc R U . . .
H13C H 0.088032 0.437137 0.959365 0.122 Uiso 1 1 calc R U . . .
C23 C 0.2672(7) 0.1045(5) 0.4422(4) 0.0740(14) Uani 1 1 d . . . . .
H23A H 0.253042 0.179945 0.424003 0.111 Uiso 1 1 calc R U . . .
H23B H 0.309159 0.096953 0.500271 0.111 Uiso 1 1 calc R U . . .
H23C H 0.158231 0.070259 0.453181 0.111 Uiso 1 1 calc R U . . .
C9 C 0.9723(7) 0.1632(4) 1.0113(4) 0.0794(15) Uani 1 1 d . . . . .
H9A H 1.000258 0.134170 0.948913 0.119 Uiso 1 1 calc R U . . .
H9B H 1.000168 0.110106 1.058260 0.119 Uiso 1 1 calc R U . . .
H9C H 1.037373 0.226905 1.009606 0.119 Uiso 1 1 calc R U . . .
C11 C 0.4646(7) 0.2816(5) 1.1730(3) 0.0839(17) Uani 1 1 d . . . . .
H11A H 0.430756 0.356540 1.165061 0.126 Uiso 1 1 calc R U . . .
H11B H 0.579669 0.276280 1.183036 0.126 Uiso 1 1 calc R U . . .
H11C H 0.387169 0.247793 1.227838 0.126 Uiso 1 1 calc R U . . .
C25 C 0.6002(7) -0.0512(5) 0.1578(3) 0.0783(15) Uani 1 1 d . . . . .
H25A H 0.710828 -0.036890 0.116097 0.117 Uiso 1 1 calc R U . . .
H25B H 0.524007 0.010625 0.154413 0.117 Uiso 1 1 calc R U . . .
H25C H 0.553310 -0.113192 0.137713 0.117 Uiso 1 1 calc R U . . .
C27 C 1.1344(8) -0.0183(5) 0.2021(4) 0.0865(18) Uani 1 1 d . . . . .
H27A H 1.196143 -0.068595 0.157524 0.130 Uiso 1 1 calc R U . . .
H27B H 1.169212 -0.030027 0.262186 0.130 Uiso 1 1 calc R U . . .
H27C H 1.159260 0.054381 0.176032 0.130 Uiso 1 1 calc R U . . .
O7 O 1.2222(5) 0.4050(3) 0.5066(2) 0.0859(12) Uani 1 1 d . . . . .
H7A H 1.337620 0.427450 0.494608 0.129 Uiso 1 1 d 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
Mn1 N1 2.011(2) . ?
Mn1 N1 2.011(2) 2_766 ?
Mn1 N2 1.992(3) . ?
Mn1 N2 1.992(3) 2_766 ?
Mn1 O7 2.098(5) 2_766 ?
Mn1 O7 2.098(5) . ?
N1 C1 1.358(4) . ?
N1 C4 1.374(4) . ?
N2 C18 1.370(4) . ?
N2 C15 1.371(4) . ?
O3 C12 1.365(5) . ?
O3 C13 1.408(6) . ?
O4 C22 1.356(5) . ?
O4 C23 1.424(6) . ?
O6 C26 1.384(5) . ?
O6 C27 1.402(6) . ?
O2 C10 1.368(4) . ?
O2 C11 1.400(6) . ?
O5 C24 1.369(4) . ?
O5 C25 1.443(6) . ?
O1 C8 1.352(5) . ?
O1 C9 1.388(6) . ?
C1 C19 1.392(4) 2_766 ?
C1 C2 1.438(4) . ?
C5 C4 1.381(4) . ?
C5 C6 1.494(4) . ?
C5 C15 1.391(4) . ?
C19 C18 1.395(4) . ?
C19 C20 1.489(4) . ?
C18 C17 1.432(5) . ?
C4 C3 1.425(4) . ?
C6 C7 1.375(5) . ?
C6 C14 1.367(5) . ?
C15 C16 1.415(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.396(5) . ?
C22 C24 1.385(6) . ?
C22 C21 1.388(5) . ?
C26 C24 1.377(6) . ?
C26 C28 1.386(5) . ?
C20 C21 1.374(5) . ?
C20 C28 1.383(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.337(5) . ?
C2 H2 0.9300 . ?
C12 C14 1.388(5) . ?
C12 C10 1.369(6) . ?
C8 C10 1.382(6) . ?
C14 H14 0.9300 . ?
C21 H21 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.336(5) . ?
C17 H17 0.9300 . ?
C28 H28 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O7 H7A 0.9484 . ?

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 180.0 2_766 . ?
N1 Mn1 O7 90.05(12) 2_766 2_766 ?
N1 Mn1 O7 89.95(12) . 2_766 ?
N1 Mn1 O7 89.95(12) 2_766 . ?
N1 Mn1 O7 90.05(12) . . ?
N2 Mn1 N1 89.01(10) . 2_766 ?
N2 Mn1 N1 90.99(10) 2_766 2_766 ?
N2 Mn1 N1 90.99(10) . . ?
N2 Mn1 N1 89.01(10) 2_766 . ?
N2 Mn1 N2 180.0 2_766 . ?
N2 Mn1 O7 88.44(12) 2_766 2_766 ?
N2 Mn1 O7 91.56(12) . 2_766 ?
N2 Mn1 O7 91.56(12) 2_766 . ?
N2 Mn1 O7 88.44(12) . . ?
O7 Mn1 O7 180.0 . 2_766 ?
C1 N1 Mn1 128.1(2) . . ?
C1 N1 C4 106.0(2) . . ?
C4 N1 Mn1 125.9(2) . . ?
C18 N2 Mn1 127.9(2) . . ?
C15 N2 Mn1 126.4(2) . . ?
C15 N2 C18 105.6(2) . . ?
C12 O3 C13 117.1(3) . . ?
C22 O4 C23 117.5(3) . . ?
C26 O6 C27 118.0(3) . . ?
C10 O2 C11 114.6(4) . . ?
C24 O5 C25 113.6(3) . . ?
C8 O1 C9 120.1(3) . . ?
N1 C1 C19 125.6(3) . 2_766 ?
N1 C1 C2 109.9(3) . . ?
C19 C1 C2 124.4(3) 2_766 . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 C15 124.9(3) . . ?
C15 C5 C6 116.4(3) . . ?
C1 C19 C18 123.3(3) 2_766 . ?
C1 C19 C20 118.0(3) 2_766 . ?
C18 C19 C20 118.7(3) . . ?
N2 C18 C19 125.9(3) . . ?
N2 C18 C17 109.9(3) . . ?
C19 C18 C17 124.2(3) . . ?
N1 C4 C5 126.0(3) . . ?
N1 C4 C3 109.8(3) . . ?
C5 C4 C3 124.3(3) . . ?
C7 C6 C5 121.4(3) . . ?
C14 C6 C5 118.6(3) . . ?
C14 C6 C7 119.9(3) . . ?
N2 C15 C5 125.9(3) . . ?
N2 C15 C16 109.8(3) . . ?
C5 C15 C16 124.3(3) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(3) . . ?
C8 C7 H7 120.1 . . ?
O4 C22 C24 115.9(3) . . ?
O4 C22 C21 124.3(4) . . ?
C24 C22 C21 119.9(4) . . ?
O6 C26 C28 122.4(4) . . ?
C24 C26 O6 116.6(3) . . ?
C24 C26 C28 121.0(4) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 C28 120.0(3) . . ?
C28 C20 C19 118.9(3) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 C4 107.4(3) . . ?
C2 C3 H3 126.3 . . ?
C1 C2 H2 126.5 . . ?
C3 C2 C1 106.9(3) . . ?
C3 C2 H2 126.5 . . ?
O3 C12 C14 123.7(4) . . ?
O3 C12 C10 115.8(3) . . ?
C10 C12 C14 120.5(4) . . ?
O1 C8 C7 124.0(4) . . ?
O1 C8 C10 116.1(3) . . ?
C10 C8 C7 119.9(3) . . ?
C6 C14 C12 120.3(3) . . ?
C6 C14 H14 119.9 . . ?
C12 C14 H14 119.9 . . ?
O5 C24 C22 120.6(4) . . ?
O5 C24 C26 120.1(4) . . ?
C26 C24 C22 119.3(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C15 C16 H16 126.0 . . ?
C17 C16 C15 108.1(3) . . ?
C17 C16 H16 126.0 . . ?
C18 C17 H17 126.7 . . ?
C16 C17 C18 106.5(3) . . ?
C16 C17 H17 126.7 . . ?
C26 C28 H28 120.4 . . ?
C20 C28 C26 119.3(4) . . ?
C20 C28 H28 120.4 . . ?
O2 C10 C12 120.3(4) . . ?
O2 C10 C8 120.2(4) . . ?
C12 C10 C8 119.5(3) . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Mn1 O7 H7A 128.2 . . ?

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
Mn1 N1 C1 C19 2.7(5) . . . 2_766 ?
Mn1 N1 C1 C2 -178.1(2) . . . . ?
Mn1 N1 C4 C5 -1.1(5) . . . . ?
Mn1 N1 C4 C3 179.0(2) . . . . ?
Mn1 N2 C18 C19 -3.2(5) . . . . ?
Mn1 N2 C18 C17 176.6(2) . . . . ?
Mn1 N2 C15 C5 0.1(5) . . . . ?
Mn1 N2 C15 C16 -177.5(3) . . . . ?
N1 C1 C2 C3 -1.8(4) . . . . ?
N1 C4 C3 C2 -0.6(4) . . . . ?
N2 C18 C17 C16 1.6(5) . . . . ?
N2 C15 C16 C17 0.6(5) . . . . ?
O3 C12 C14 C6 -179.0(4) . . . . ?
O3 C12 C10 O2 4.1(6) . . . . ?
O3 C12 C10 C8 -179.3(4) . . . . ?
O4 C22 C24 O5 -1.4(5) . . . . ?
O4 C22 C24 C26 -178.8(3) . . . . ?
O4 C22 C21 C20 179.8(3) . . . . ?
O6 C26 C24 O5 1.6(5) . . . . ?
O6 C26 C24 C22 179.0(3) . . . . ?
O6 C26 C28 C20 179.0(3) . . . . ?
O1 C8 C10 O2 -3.2(6) . . . . ?
O1 C8 C10 C12 -179.8(4) . . . . ?
C1 N1 C4 C5 179.4(3) . . . . ?
C1 N1 C4 C3 -0.5(4) . . . . ?
C1 C19 C18 N2 0.3(6) 2_766 . . . ?
C1 C19 C18 C17 -179.5(4) 2_766 . . . ?
C1 C19 C20 C21 -119.9(4) 2_766 . . . ?
C1 C19 C20 C28 60.0(5) 2_766 . . . ?
C5 C4 C3 C2 179.5(3) . . . . ?
C5 C6 C7 C8 -175.8(3) . . . . ?
C5 C6 C14 C12 175.7(3) . . . . ?
C5 C15 C16 C17 -177.1(4) . . . . ?
C19 C1 C2 C3 177.4(4) 2_766 . . . ?
C19 C18 C17 C16 -178.5(4) . . . . ?
C19 C20 C21 C22 179.4(3) . . . . ?
C19 C20 C28 C26 -178.3(3) . . . . ?
C18 N2 C15 C5 178.1(3) . . . . ?
C18 N2 C15 C16 0.4(4) . . . . ?
C18 C19 C20 C21 60.2(5) . . . . ?
C18 C19 C20 C28 -119.9(4) . . . . ?
C4 N1 C1 C19 -177.8(3) . . . 2_766 ?
C4 N1 C1 C2 1.4(4) . . . . ?
C4 C5 C6 C7 -84.7(4) . . . . ?
C4 C5 C6 C14 98.2(4) . . . . ?
C4 C5 C15 N2 -0.8(6) . . . . ?
C4 C5 C15 C16 176.6(4) . . . . ?
C4 C3 C2 C1 1.4(4) . . . . ?
C6 C5 C4 N1 -176.3(3) . . . . ?
C6 C5 C4 C3 3.7(5) . . . . ?
C6 C5 C15 N2 176.8(3) . . . . ?
C6 C5 C15 C16 -5.9(5) . . . . ?
C6 C7 C8 O1 178.1(4) . . . . ?
C6 C7 C8 C10 0.4(6) . . . . ?
C15 N2 C18 C19 178.9(3) . . . . ?
C15 N2 C18 C17 -1.3(4) . . . . ?
C15 C5 C4 N1 1.3(6) . . . . ?
C15 C5 C4 C3 -178.8(3) . . . . ?
C15 C5 C6 C7 97.5(4) . . . . ?
C15 C5 C6 C14 -79.5(4) . . . . ?
C15 C16 C17 C18 -1.3(5) . . . . ?
C7 C6 C14 C12 -1.4(5) . . . . ?
C7 C8 C10 O2 174.7(4) . . . . ?
C7 C8 C10 C12 -1.9(6) . . . . ?
C20 C19 C18 N2 -179.8(3) . . . . ?
C20 C19 C18 C17 0.4(6) . . . . ?
C14 C6 C7 C8 1.2(5) . . . . ?
C14 C12 C10 O2 -174.9(4) . . . . ?
C14 C12 C10 C8 1.7(6) . . . . ?
C24 C22 C21 C20 -1.4(5) . . . . ?
C24 C26 C28 C20 -0.7(5) . . . . ?
C21 C22 C24 O5 179.7(3) . . . . ?
C21 C22 C24 C26 2.3(6) . . . . ?
C21 C20 C28 C26 1.6(5) . . . . ?
C28 C26 C24 O5 -178.7(3) . . . . ?
C28 C26 C24 C22 -1.2(6) . . . . ?
C28 C20 C21 C22 -0.6(5) . . . . ?
C10 C12 C14 C6 -0.1(6) . . . . ?
C13 O3 C12 C14 -2.3(6) . . . . ?
C13 O3 C12 C10 178.8(4) . . . . ?
C23 O4 C22 C24 166.9(4) . . . . ?
C23 O4 C22 C21 -14.3(6) . . . . ?
C9 O1 C8 C7 1.9(7) . . . . ?
C9 O1 C8 C10 179.7(4) . . . . ?
C11 O2 C10 C12 -99.3(5) . . . . ?
C11 O2 C10 C8 84.2(5) . . . . ?
C25 O5 C24 C22 98.2(5) . . . . ?
C25 O5 C24 C26 -84.4(5) . . . . ?
C27 O6 C26 C24 -177.2(4) . . . . ?
C27 O6 C26 C28 3.1(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.325 0.384 0.673 72.8 9.9 ?
2 -0.325 0.616 0.327 72.8 10.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# start Validation Reply Form
_vrf_PLAT420_MnTMPPOH            
;
PROBLEM: D-H Bond Without Acceptor  O7       --H7A      .     Please Check 
RESPONSE: There is no suitable acceptor around to the bridging OH
hydrogen atoms, the H atoms of this OH group gave corresponding peaks 
on the Fourier maps.
;
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_MnTMPPBPh4
_database_code_depnum_ccdc_archive 'CCDC 2349506'
loop_
_audit_author_name
_audit_author_address
'Biplab Mondal' 'Indian Institute of Technology Guwahati'
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H60 Mn N4 O14, C H Cl3, C24 H20 B'
_chemical_formula_sum            'C83 H81 B Cl3 Mn N4 O14'
_chemical_formula_weight         1530.61
_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'
B B 0.0013 0.0007 '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'
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.425(5)
_cell_length_b                   22.911(7)
_cell_length_c                   25.451(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.144(9)
_cell_angle_gamma                90
_cell_volume                     8682(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1451 before and 0.0925 after correction.
The Ratio of minimum to maximum transmission is 0.8956.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            213215
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.205
_diffrn_reflns_theta_min         1.368
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12494
_reflns_number_total             19273
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.973
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         19273
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0960
_refine_ls_restrained_S_all      1.073
_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)+(0.1000P)²+21.3566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2324
_refine_ls_wR_factor_ref         0.2688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O13-H13
 0.85 with sigma of 0.01
 O14-H14
 0.85 with sigma of 0.01
 C58-H14
 1.893989 with sigma of 0.02
 Mn1-H13
 2.846455 with sigma of 0.02
 Mn1-H14
 2.856698 with sigma of 0.02
 C57-H13
 1.88746 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C83(H83)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C13(H13A), C14(H14A), C41(H41), C27(H27), C32(H32), C11(H11),
 C39(H39), C25(H25), C42(H42), C60(H60), C46(H46), C55(H55), C4(H4), C28(H28),
 C56(H56), C72(H72), C53(H53), C64(H64), C78(H78), C76(H76), C61(H61), C73(H73),
  C62(H62), C66(H66), C75(H75), C74(H74), C70(H70), C63(H63), C82(H82),
 C67(H67), C79(H79), C69(H69), C68(H68), C80(H80), C81(H81)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C50(H50A,H50B,H50C), C8(H8A,H8B,
 H8C), C38(H38A,H38B,H38C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C34(H34A,
 H34B,H34C), C57(H57A,H57B,H57C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C),
 C6(H6A,H6B,H6C), C36(H36A,H36B,H36C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   mixed
_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
Mn1 Mn 0.69631(4) 0.70776(2) 0.46409(2) 0.03249(16) Uani 1 1 d D . . . .
Cl1 Cl 0.7906(2) 0.77574(15) 0.78866(13) 0.1596(12) Uani 1 1 d . . . . .
N2 N 0.8290(2) 0.72144(14) 0.48841(13) 0.0335(7) Uani 1 1 d . . . . .
N3 N 0.7168(2) 0.64131(13) 0.41761(13) 0.0327(7) Uani 1 1 d . . . . .
O6 O 1.0937(2) 0.49076(13) 0.41399(15) 0.0547(8) Uani 1 1 d . . . . .
O5 O 1.2027(2) 0.56861(15) 0.38894(14) 0.0545(8) Uani 1 1 d . . . . .
Cl2 Cl 0.6889(3) 0.79824(17) 0.68085(11) 0.1779(14) Uani 1 1 d . . . . .
O4 O 1.1625(2) 0.68280(15) 0.38110(14) 0.0539(8) Uani 1 1 d . . . . .
O13 O 0.7089(2) 0.64641(15) 0.53572(14) 0.0574(9) Uani 1 1 d D . . . .
H13 H 0.714(4) 0.6092(5) 0.5328(12) 0.086 Uiso 1 1 d D U . . .
N4 N 0.5636(2) 0.69248(14) 0.44061(14) 0.0352(7) Uani 1 1 d . . . . .
O14 O 0.6934(2) 0.77455(15) 0.39826(15) 0.0580(9) Uani 1 1 d D . . . .
H14 H 0.7392(18) 0.7829(17) 0.386(2) 0.087 Uiso 1 1 d D U . . .
O3 O 1.0569(3) 0.87220(16) 0.71543(15) 0.0682(11) Uani 1 1 d . . . . .
N1 N 0.6764(2) 0.77411(15) 0.51113(15) 0.0396(8) Uani 1 1 d . . . . .
O11 O 0.2167(2) 0.87655(15) 0.54718(17) 0.0633(10) Uani 1 1 d . . . . .
O12 O 0.3281(3) 0.80945(17) 0.62118(15) 0.0654(10) Uani 1 1 d . . . . .
O7 O 0.4812(3) 0.40102(14) 0.33778(18) 0.0727(11) Uani 1 1 d . . . . .
Cl3 Cl 0.6030(2) 0.7934(2) 0.76845(15) 0.1972(17) Uani 1 1 d . . . . .
O10 O 0.2320(3) 0.88480(19) 0.44542(17) 0.0760(12) Uani 1 1 d . . . . .
O2 O 1.0731(2) 0.97458(16) 0.66854(18) 0.0728(11) Uani 1 1 d . . . . .
O9 O 0.3092(3) 0.54276(16) 0.22713(16) 0.0720(11) Uani 1 1 d . . . . .
O8 O 0.3505(3) 0.43308(16) 0.24797(17) 0.0730(11) Uani 1 1 d . . . . .
O1 O 0.9676(3) 1.00203(15) 0.57074(17) 0.0701(10) Uani 1 1 d . . . . .
C15 C 0.8950(2) 0.68851(17) 0.47499(16) 0.0339(8) Uani 1 1 d . . . . .
C12 C 0.8732(2) 0.76061(17) 0.52820(16) 0.0341(8) Uani 1 1 d . . . . .
C18 C 1.0209(3) 0.66506(18) 0.40391(17) 0.0386(9) Uani 1 1 d . . . . .
H18 H 1.005818 0.704447 0.401233 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7969(3) 0.62760(17) 0.40517(16) 0.0345(8) Uani 1 1 d . . . . .
C17 C 0.9639(2) 0.62458(17) 0.41844(16) 0.0351(9) Uani 1 1 d . . . . .
C16 C 0.8819(2) 0.64755(17) 0.43360(17) 0.0350(8) Uani 1 1 d . . . . .
C43 C 0.4990(3) 0.71974(18) 0.46061(17) 0.0386(9) Uani 1 1 d . . . . .
C30 C 0.5603(3) 0.60726(17) 0.38096(17) 0.0367(9) Uani 1 1 d . . . . .
C29 C 0.6511(3) 0.60832(17) 0.38239(17) 0.0366(9) Uani 1 1 d . . . . .
C40 C 0.5207(3) 0.64580(17) 0.41019(17) 0.0363(9) Uani 1 1 d . . . . .
C13 C 0.9672(3) 0.74918(18) 0.54132(18) 0.0399(9) Uani 1 1 d . . . . .
H13A H 1.011187 0.768757 0.567310 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9811(3) 0.70524(19) 0.50963(18) 0.0399(9) Uani 1 1 d . . . . .
H14A H 1.036291 0.688631 0.509958 0.048 Uiso 1 1 calc R U . . .
C3 C 0.8932(3) 0.85133(17) 0.58292(18) 0.0377(9) Uani 1 1 d . . . . .
C31 C 0.5025(3) 0.56141(17) 0.34637(18) 0.0396(9) Uani 1 1 d . . . . .
C45 C 0.4310(3) 0.79632(18) 0.50669(19) 0.0416(10) Uani 1 1 d . . . . .
C1 C 0.7410(3) 0.81293(18) 0.54006(18) 0.0395(9) Uani 1 1 d . . . . .
C47 C 0.2964(3) 0.8531(2) 0.4808(2) 0.0479(11) Uani 1 1 d . . . . .
C41 C 0.4290(3) 0.64373(19) 0.41250(19) 0.0439(10) Uani 1 1 d . . . . .
H41 H 0.386402 0.616142 0.395847 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7793(3) 0.58758(18) 0.36045(18) 0.0419(10) Uani 1 1 d . . . . .
H27 H 0.821373 0.572663 0.343679 0.050 Uiso 1 1 calc R U . . .
C19 C 1.1003(3) 0.64641(19) 0.39347(18) 0.0410(9) Uani 1 1 d . . . . .
C32 C 0.5207(3) 0.50302(19) 0.3595(2) 0.0465(11) Uani 1 1 d . . . . .
H32 H 0.567332 0.493021 0.389428 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9446(3) 0.83882(18) 0.63503(18) 0.0422(10) Uani 1 1 d . . . . .
H11 H 0.940054 0.802511 0.650423 0.051 Uiso 1 1 calc R U . . .
C2 C 0.8327(3) 0.80603(17) 0.54963(17) 0.0354(9) Uani 1 1 d . . . . .
C39 C 0.4325(3) 0.57633(19) 0.30204(19) 0.0449(10) Uani 1 1 d . . . . .
H39 H 0.420348 0.615380 0.293131 0.054 Uiso 1 1 calc R U . . .
C71 C 0.9190(3) 0.35393(18) 0.29354(19) 0.0460(10) Uani 1 1 d . . . . .
C25 C 0.9847(3) 0.56584(18) 0.42125(17) 0.0378(9) Uani 1 1 d . . . . .
H25 H 0.945574 0.538943 0.430097 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4156(3) 0.68915(19) 0.4433(2) 0.0454(10) Uani 1 1 d . . . . .
H42 H 0.362099 0.698736 0.451623 0.054 Uiso 1 1 calc R U . . .
C21 C 1.1212(3) 0.5876(2) 0.39609(18) 0.0418(10) Uani 1 1 d . . . . .
C9 C 1.0033(3) 0.88086(19) 0.66443(18) 0.0448(10) Uani 1 1 d . . . . .
C37 C 0.3805(3) 0.5327(2) 0.27078(19) 0.0474(11) Uani 1 1 d . . . . .
C59 C 0.8057(3) 0.38224(19) 0.35484(19) 0.0437(10) Uani 1 1 d . . . . .
C54 C 0.5951(3) 0.79577(19) 0.51476(18) 0.0420(10) Uani 1 1 d . . . . .
C23 C 1.0638(3) 0.54720(19) 0.41086(18) 0.0409(9) Uani 1 1 d . . . . .
C44 C 0.5114(3) 0.76974(19) 0.49292(18) 0.0405(9) Uani 1 1 d . . . . .
C60 C 0.7957(3) 0.3307(2) 0.3821(2) 0.0518(11) Uani 1 1 d . . . . .
H60 H 0.798810 0.295286 0.364779 0.062 Uiso 1 1 calc R U . . .
C46 C 0.3705(3) 0.8281(2) 0.4676(2) 0.0486(11) Uani 1 1 d . . . . .
H46 H 0.378973 0.832814 0.432950 0.058 Uiso 1 1 calc R U . . .
C55 C 0.6085(3) 0.8493(2) 0.5457(2) 0.0545(12) Uani 1 1 d . . . . .
H55 H 0.564111 0.872449 0.553633 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8982(3) 0.90564(19) 0.56029(19) 0.0450(10) Uani 1 1 d . . . . .
H4 H 0.862628 0.914236 0.525643 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6911(3) 0.57545(18) 0.34704(19) 0.0430(10) Uani 1 1 d . . . . .
H28 H 0.661260 0.550177 0.319662 0.052 Uiso 1 1 calc R U . . .
C77 C 0.8192(3) 0.4475(2) 0.26755(19) 0.0488(11) Uani 1 1 d . . . . .
C56 C 0.6972(3) 0.8593(2) 0.5607(2) 0.0510(12) Uani 1 1 d . . . . .
H56 H 0.725387 0.890958 0.581062 0.061 Uiso 1 1 calc R U . . .
C7 C 1.0100(3) 0.93508(19) 0.6412(2) 0.0475(11) Uani 1 1 d . . . . .
C72 C 0.9832(3) 0.3376(2) 0.3401(2) 0.0516(11) Uani 1 1 d . . . . .
H72 H 0.967648 0.338078 0.372979 0.062 Uiso 1 1 calc R U . . .
C49 C 0.2851(3) 0.84688(19) 0.5327(2) 0.0464(11) Uani 1 1 d . . . . .
C35 C 0.3985(3) 0.4745(2) 0.2831(2) 0.0492(11) Uani 1 1 d . . . . .
C33 C 0.4693(3) 0.45951(19) 0.3280(2) 0.0491(11) Uani 1 1 d . . . . .
C65 C 0.7374(3) 0.3407(2) 0.25594(19) 0.0483(11) Uani 1 1 d . . . . .
C53 C 0.4197(3) 0.7889(2) 0.5583(2) 0.0462(10) Uani 1 1 d . . . . .
H53 H 0.460924 0.767278 0.584126 0.055 Uiso 1 1 calc R U . . .
C51 C 0.3459(3) 0.81417(19) 0.57114(19) 0.0458(10) Uani 1 1 d . . . . .
C64 C 0.8011(3) 0.4330(2) 0.3836(2) 0.0535(12) Uani 1 1 d . . . . .
H64 H 0.807118 0.468652 0.367408 0.064 Uiso 1 1 calc R U . . .
C78 C 0.8939(4) 0.4845(2) 0.2868(2) 0.0577(13) Uani 1 1 d . . . . .
H78 H 0.941782 0.470886 0.314323 0.069 Uiso 1 1 calc R U . . .
C76 C 0.9478(4) 0.3513(2) 0.2452(2) 0.0575(13) Uani 1 1 d . . . . .
H76 H 0.907617 0.362156 0.212569 0.069 Uiso 1 1 calc R U . . .
C61 C 0.7815(3) 0.3299(3) 0.4337(2) 0.0596(13) Uani 1 1 d . . . . .
H61 H 0.774186 0.294584 0.449959 0.072 Uiso 1 1 calc R U . . .
C5 C 0.9572(3) 0.94770(18) 0.5898(2) 0.0478(11) Uani 1 1 d . . . . .
C73 C 1.0693(4) 0.3207(2) 0.3403(2) 0.0604(13) Uani 1 1 d . . . . .
H73 H 1.110184 0.310783 0.372890 0.072 Uiso 1 1 calc R U . . .
C62 C 0.7781(3) 0.3810(3) 0.4604(2) 0.0612(14) Uani 1 1 d . . . . .
H62 H 0.769150 0.380487 0.495184 0.073 Uiso 1 1 calc R U . . .
C66 C 0.7501(4) 0.2905(2) 0.2274(2) 0.0577(12) Uani 1 1 d . . . . .
H66 H 0.808383 0.279179 0.228315 0.069 Uiso 1 1 calc R U . . .
C75 C 1.0324(4) 0.3334(2) 0.2441(3) 0.0650(15) Uani 1 1 d . . . . .
H75 H 1.048238 0.331201 0.211359 0.078 Uiso 1 1 calc R U . . .
C74 C 1.0942(4) 0.3185(2) 0.2930(3) 0.0684(15) Uani 1 1 d . . . . .
H74 H 1.152118 0.307194 0.293070 0.082 Uiso 1 1 calc R U . . .
C70 C 0.6481(4) 0.3533(2) 0.2534(2) 0.0615(13) Uani 1 1 d . . . . .
H70 H 0.635556 0.385444 0.272511 0.074 Uiso 1 1 calc R U . . .
C63 C 0.7879(4) 0.4330(3) 0.4362(2) 0.0656(15) Uani 1 1 d . . . . .
H63 H 0.785823 0.467949 0.454324 0.079 Uiso 1 1 calc R U . . .
C82 C 0.7505(4) 0.4717(3) 0.2271(2) 0.0701(15) Uani 1 1 d . . . . .
H82 H 0.698733 0.449845 0.213189 0.084 Uiso 1 1 calc R U . . .
C20 C 1.1527(4) 0.7435(2) 0.3881(3) 0.0693(16) Uani 1 1 d . . . . .
H20A H 1.098002 0.756831 0.363514 0.104 Uiso 1 1 calc R U . . .
H20B H 1.202731 0.763822 0.380755 0.104 Uiso 1 1 calc R U . . .
H20C H 1.150846 0.751172 0.424913 0.104 Uiso 1 1 calc R U . . .
C24 C 1.0522(4) 0.4492(2) 0.4397(3) 0.0654(14) Uani 1 1 d . . . . .
H24A H 0.990233 0.445295 0.419978 0.098 Uiso 1 1 calc R U . . .
H24B H 1.055920 0.461493 0.476255 0.098 Uiso 1 1 calc R U . . .
H24C H 1.081879 0.412254 0.440382 0.098 Uiso 1 1 calc R U . . .
C67 C 0.6799(4) 0.2575(3) 0.1981(2) 0.0715(16) Uani 1 1 d . . . . .
H67 H 0.691654 0.224885 0.179424 0.086 Uiso 1 1 calc R U . . .
C79 C 0.8992(5) 0.5397(2) 0.2666(3) 0.0709(17) Uani 1 1 d . . . . .
H79 H 0.949755 0.562537 0.280848 0.085 Uiso 1 1 calc R U . . .
C69 C 0.5776(4) 0.3203(3) 0.2241(3) 0.0757(17) Uani 1 1 d . . . . .
H69 H 0.518945 0.330683 0.223160 0.091 Uiso 1 1 calc R U . . .
B1 B 0.8198(4) 0.3810(2) 0.2927(2) 0.0465(12) Uani 1 1 d . . . . .
C68 C 0.5939(5) 0.2716(3) 0.1960(3) 0.0806(18) Uani 1 1 d . . . . .
H68 H 0.546645 0.248935 0.175995 0.097 Uiso 1 1 calc R U . . .
C50 C 0.1443(4) 0.8414(3) 0.5517(3) 0.086(2) Uani 1 1 d . . . . .
H50A H 0.119681 0.821603 0.517825 0.129 Uiso 1 1 calc R U . . .
H50B H 0.098845 0.865378 0.560271 0.129 Uiso 1 1 calc R U . . .
H50C H 0.164943 0.813138 0.580081 0.129 Uiso 1 1 calc R U . . .
C8 C 1.0392(5) 1.0222(2) 0.6928(3) 0.0789(19) Uani 1 1 d . . . . .
H8A H 0.991443 1.040700 0.666194 0.118 Uiso 1 1 calc R U . . .
H8B H 1.086497 1.049913 0.706401 0.118 Uiso 1 1 calc R U . . .
H8C H 1.016874 1.008256 0.722371 0.118 Uiso 1 1 calc R U . . .
C80 C 0.8295(5) 0.5615(3) 0.2252(3) 0.0790(19) Uani 1 1 d . . . . .
H80 H 0.833269 0.598485 0.210893 0.095 Uiso 1 1 calc R U . . .
C38 C 0.2830(4) 0.6000(3) 0.2116(3) 0.084(2) Uani 1 1 d . . . . .
H38A H 0.230723 0.599372 0.181278 0.126 Uiso 1 1 calc R U . . .
H38B H 0.330945 0.619799 0.201394 0.126 Uiso 1 1 calc R U . . .
H38C H 0.269315 0.620099 0.241575 0.126 Uiso 1 1 calc R U . . .
C48 C 0.2489(5) 0.9044(3) 0.3964(3) 0.090(2) Uani 1 1 d . . . . .
H48A H 0.256106 0.871443 0.374659 0.135 Uiso 1 1 calc R U . . .
H48B H 0.302801 0.927460 0.404523 0.135 Uiso 1 1 calc R U . . .
H48C H 0.199361 0.927772 0.376662 0.135 Uiso 1 1 calc R U . . .
C52 C 0.3847(5) 0.7752(3) 0.6608(2) 0.0816(19) Uani 1 1 d . . . . .
H52A H 0.386194 0.736240 0.647168 0.122 Uiso 1 1 calc R U . . .
H52B H 0.362754 0.774311 0.692767 0.122 Uiso 1 1 calc R U . . .
H52C H 0.444106 0.791421 0.669707 0.122 Uiso 1 1 calc R U . . .
C34 C 0.5509(4) 0.3836(2) 0.3829(3) 0.0803(19) Uani 1 1 d . . . . .
H34A H 0.606930 0.399238 0.379509 0.121 Uiso 1 1 calc R U . . .
H34B H 0.554263 0.341798 0.384245 0.121 Uiso 1 1 calc R U . . .
H34C H 0.538931 0.398023 0.415756 0.121 Uiso 1 1 calc R U . . .
C81 C 0.7561(5) 0.5280(3) 0.2062(3) 0.085(2) Uani 1 1 d . . . . .
H81 H 0.708446 0.542319 0.178820 0.102 Uiso 1 1 calc R U . . .
C57 C 0.6774(6) 0.6566(3) 0.5826(3) 0.098(2) Uani 1 1 d D . . . .
H57A H 0.615974 0.644176 0.575557 0.147 Uiso 1 1 calc R U . . .
H57B H 0.681423 0.697468 0.591061 0.147 Uiso 1 1 calc R U . . .
H57C H 0.713459 0.634949 0.612727 0.147 Uiso 1 1 calc R U . . .
C10 C 1.0496(6) 0.8178(3) 0.7403(3) 0.111(3) Uani 1 1 d . . . . .
H10A H 1.069706 0.787264 0.720518 0.167 Uiso 1 1 calc R U . . .
H10B H 0.988120 0.811081 0.740100 0.167 Uiso 1 1 calc R U . . .
H10C H 1.086123 0.818277 0.777177 0.167 Uiso 1 1 calc R U . . .
C22 C 1.1961(5) 0.5487(4) 0.3351(3) 0.094(2) Uani 1 1 d . . . . .
H22A H 1.178586 0.580559 0.310021 0.141 Uiso 1 1 calc R U . . .
H22B H 1.152024 0.518243 0.325959 0.141 Uiso 1 1 calc R U . . .
H22C H 1.253313 0.533941 0.332886 0.141 Uiso 1 1 calc R U . . .
C6 C 0.9060(5) 1.0207(3) 0.5229(4) 0.097(2) Uani 1 1 d . . . . .
H6A H 0.909725 0.995609 0.493301 0.145 Uiso 1 1 calc R U . . .
H6B H 0.919737 1.060008 0.514860 0.145 Uiso 1 1 calc R U . . .
H6C H 0.846332 1.019134 0.527650 0.145 Uiso 1 1 calc R U . . .
C36 C 0.2883(6) 0.4004(4) 0.2669(3) 0.119(3) Uani 1 1 d . . . . .
H36A H 0.249890 0.379437 0.237160 0.179 Uiso 1 1 calc R U . . .
H36B H 0.252729 0.426128 0.282606 0.179 Uiso 1 1 calc R U . . .
H36C H 0.319568 0.373268 0.294035 0.179 Uiso 1 1 calc R U . . .
C58 C 0.6312(5) 0.8208(4) 0.3846(4) 0.115(3) Uani 1 1 d D . . . .
H58A H 0.630498 0.835437 0.349147 0.173 Uiso 1 1 calc R U . . .
H58B H 0.648292 0.851536 0.410919 0.173 Uiso 1 1 calc R U . . .
H58C H 0.572393 0.806919 0.384438 0.173 Uiso 1 1 calc R U . . .
C83 C 0.6989(7) 0.8098(4) 0.7486(4) 0.121(3) Uani 1 1 d . . . . .
H83 H 0.709065 0.851717 0.754762 0.145 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
Mn1 N2 2.002(3) . ?
Mn1 N3 2.003(3) . ?
Mn1 O13 2.270(3) . ?
Mn1 N4 2.008(3) . ?
Mn1 O14 2.261(3) . ?
Mn1 N1 2.008(3) . ?
Cl1 C83 1.701(11) . ?
N2 C15 1.380(5) . ?
N2 C12 1.391(5) . ?
N3 C26 1.390(5) . ?
N3 C29 1.388(5) . ?
O6 C23 1.368(5) . ?
O6 C24 1.402(6) . ?
O5 C21 1.386(5) . ?
O5 C22 1.423(7) . ?
Cl2 C83 1.712(9) . ?
O4 C19 1.368(5) . ?
O4 C20 1.416(6) . ?
O13 H13 0.860(9) . ?
O13 C57 1.419(7) . ?
N4 C43 1.381(5) . ?
N4 C40 1.383(5) . ?
O14 H14 0.859(9) . ?
O14 C58 1.411(8) . ?
O3 C9 1.359(5) . ?
O3 C10 1.415(8) . ?
N1 C1 1.394(5) . ?
N1 C54 1.373(5) . ?
O11 C49 1.384(5) . ?
O11 C50 1.406(7) . ?
O12 C51 1.375(6) . ?
O12 C52 1.390(7) . ?
O7 C33 1.367(5) . ?
O7 C34 1.410(7) . ?
Cl3 C83 1.725(10) . ?
O10 C47 1.363(6) . ?
O10 C48 1.414(7) . ?
O2 C7 1.377(5) . ?
O2 C8 1.420(7) . ?
O9 C37 1.363(6) . ?
O9 C38 1.398(7) . ?
O8 C35 1.379(5) . ?
O8 C36 1.399(8) . ?
O1 C5 1.361(5) . ?
O1 C6 1.402(8) . ?
C15 C16 1.386(6) . ?
C15 C14 1.442(5) . ?
C12 C13 1.424(5) . ?
C12 C2 1.396(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.393(6) . ?
C18 C19 1.387(6) . ?
C26 C16 1.398(5) . ?
C26 C27 1.431(6) . ?
C17 C16 1.510(5) . ?
C17 C25 1.381(6) . ?
C43 C42 1.430(6) . ?
C43 C44 1.394(6) . ?
C30 C29 1.392(5) . ?
C30 C40 1.395(6) . ?
C30 C31 1.505(6) . ?
C29 C28 1.430(6) . ?
C40 C41 1.432(5) . ?
C13 H13A 0.9300 . ?
C13 C14 1.342(6) . ?
C14 H14A 0.9300 . ?
C3 C11 1.386(6) . ?
C3 C2 1.501(5) . ?
C3 C4 1.382(6) . ?
C31 C32 1.390(6) . ?
C31 C39 1.384(6) . ?
C45 C44 1.502(5) . ?
C45 C46 1.382(6) . ?
C45 C53 1.379(6) . ?
C1 C2 1.381(6) . ?
C1 C56 1.431(6) . ?
C47 C46 1.397(6) . ?
C47 C49 1.383(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.350(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.343(6) . ?
C19 C21 1.384(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(6) . ?
C11 H11 0.9300 . ?
C11 C9 1.398(6) . ?
C39 H39 0.9300 . ?
C39 C37 1.395(6) . ?
C71 C72 1.382(7) . ?
C71 C76 1.415(7) . ?
C71 B1 1.646(7) . ?
C25 H25 0.9300 . ?
C25 C23 1.383(6) . ?
C42 H42 0.9300 . ?
C21 C23 1.398(6) . ?
C9 C7 1.391(7) . ?
C37 C35 1.381(7) . ?
C59 C60 1.398(6) . ?
C59 C64 1.386(6) . ?
C59 B1 1.652(7) . ?
C54 C44 1.400(6) . ?
C54 C55 1.442(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.388(7) . ?
C46 H46 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.340(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.402(6) . ?
C28 H28 0.9300 . ?
C77 C78 1.410(7) . ?
C77 C82 1.386(7) . ?
C77 B1 1.653(7) . ?
C56 H56 0.9300 . ?
C7 C5 1.378(7) . ?
C72 H72 0.9300 . ?
C72 C73 1.382(7) . ?
C49 C51 1.384(7) . ?
C35 C33 1.401(7) . ?
C65 C66 1.401(7) . ?
C65 C70 1.393(7) . ?
C65 B1 1.649(7) . ?
C53 H53 0.9300 . ?
C53 C51 1.391(6) . ?
C64 H64 0.9300 . ?
C64 C63 1.406(7) . ?
C78 H78 0.9300 . ?
C78 C79 1.375(7) . ?
C76 H76 0.9300 . ?
C76 C75 1.375(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.361(8) . ?
C73 H73 0.9300 . ?
C73 C74 1.357(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.368(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.369(8) . ?
C75 H75 0.9300 . ?
C75 C74 1.397(8) . ?
C74 H74 0.9300 . ?
C70 H70 0.9300 . ?
C70 C69 1.373(8) . ?
C63 H63 0.9300 . ?
C82 H82 0.9300 . ?
C82 C81 1.406(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C67 H67 0.9300 . ?
C67 C68 1.352(9) . ?
C79 H79 0.9300 . ?
C79 C80 1.387(9) . ?
C69 H69 0.9300 . ?
C69 C68 1.384(9) . ?
C68 H68 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C80 H80 0.9300 . ?
C80 C81 1.350(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C81 H81 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C83 H83 0.9800 . ?

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
N2 Mn1 N3 89.74(13) . . ?
N2 Mn1 O13 89.01(13) . . ?
N2 Mn1 N4 178.80(14) . . ?
N2 Mn1 O14 86.77(13) . . ?
N2 Mn1 N1 90.03(13) . . ?
N3 Mn1 O13 90.58(13) . . ?
N3 Mn1 N4 89.86(13) . . ?
N3 Mn1 O14 93.01(14) . . ?
N3 Mn1 N1 179.60(16) . . ?
N4 Mn1 O13 89.86(14) . . ?
N4 Mn1 O14 94.38(14) . . ?
N4 Mn1 N1 90.36(13) . . ?
O14 Mn1 O13 174.45(14) . . ?
N1 Mn1 O13 89.08(14) . . ?
N1 Mn1 O14 87.31(15) . . ?
C15 N2 Mn1 126.8(3) . . ?
C15 N2 C12 106.3(3) . . ?
C12 N2 Mn1 126.4(2) . . ?
C26 N3 Mn1 126.4(2) . . ?
C29 N3 Mn1 126.5(2) . . ?
C29 N3 C26 105.8(3) . . ?
C23 O6 C24 118.8(4) . . ?
C21 O5 C22 112.8(4) . . ?
C19 O4 C20 117.8(4) . . ?
Mn1 O13 H13 122.3(16) . . ?
C57 O13 Mn1 126.7(4) . . ?
C57 O13 H13 107.1(16) . . ?
C43 N4 Mn1 126.1(3) . . ?
C43 N4 C40 105.7(3) . . ?
C40 N4 Mn1 127.1(3) . . ?
Mn1 O14 H14 123.5(16) . . ?
C58 O14 Mn1 124.8(4) . . ?
C58 O14 H14 108.4(16) . . ?
C9 O3 C10 117.2(4) . . ?
C1 N1 Mn1 126.7(3) . . ?
C54 N1 Mn1 126.8(3) . . ?
C54 N1 C1 105.8(3) . . ?
C49 O11 C50 114.7(4) . . ?
C51 O12 C52 118.4(4) . . ?
C33 O7 C34 117.6(4) . . ?
C47 O10 C48 118.9(4) . . ?
C7 O2 C8 115.7(4) . . ?
C37 O9 C38 120.1(4) . . ?
C35 O8 C36 116.4(5) . . ?
C5 O1 C6 118.2(5) . . ?
N2 C15 C16 126.0(3) . . ?
N2 C15 C14 109.0(3) . . ?
C16 C15 C14 125.0(4) . . ?
N2 C12 C13 109.1(3) . . ?
N2 C12 C2 125.5(3) . . ?
C2 C12 C13 125.3(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
N3 C26 C16 125.3(4) . . ?
N3 C26 C27 109.3(3) . . ?
C16 C26 C27 125.4(4) . . ?
C18 C17 C16 117.7(3) . . ?
C25 C17 C18 120.6(4) . . ?
C25 C17 C16 121.7(4) . . ?
C15 C16 C26 123.1(3) . . ?
C15 C16 C17 117.7(3) . . ?
C26 C16 C17 119.2(4) . . ?
N4 C43 C42 110.0(4) . . ?
N4 C43 C44 126.1(4) . . ?
C44 C43 C42 123.9(4) . . ?
C29 C30 C40 123.6(4) . . ?
C29 C30 C31 117.8(3) . . ?
C40 C30 C31 118.6(3) . . ?
N3 C29 C30 125.9(4) . . ?
N3 C29 C28 109.4(3) . . ?
C30 C29 C28 124.8(4) . . ?
N4 C40 C30 125.1(3) . . ?
N4 C40 C41 109.7(3) . . ?
C30 C40 C41 125.2(4) . . ?
C12 C13 H13A 126.0 . . ?
C14 C13 C12 108.1(4) . . ?
C14 C13 H13A 126.0 . . ?
C15 C14 H14A 126.3 . . ?
C13 C14 C15 107.5(3) . . ?
C13 C14 H14A 126.3 . . ?
C11 C3 C2 120.9(4) . . ?
C4 C3 C11 120.3(4) . . ?
C4 C3 C2 118.8(4) . . ?
C32 C31 C30 118.7(4) . . ?
C39 C31 C30 121.4(4) . . ?
C39 C31 C32 119.9(4) . . ?
C46 C45 C44 119.3(4) . . ?
C53 C45 C44 119.3(4) . . ?
C53 C45 C46 121.4(4) . . ?
N1 C1 C56 109.1(4) . . ?
C2 C1 N1 125.3(4) . . ?
C2 C1 C56 125.5(4) . . ?
O10 C47 C46 124.0(4) . . ?
O10 C47 C49 115.8(4) . . ?
C49 C47 C46 120.2(4) . . ?
C40 C41 H41 126.2 . . ?
C42 C41 C40 107.5(4) . . ?
C42 C41 H41 126.2 . . ?
C26 C27 H27 126.1 . . ?
C28 C27 C26 107.7(4) . . ?
C28 C27 H27 126.1 . . ?
O4 C19 C18 124.3(4) . . ?
O4 C19 C21 115.9(4) . . ?
C21 C19 C18 119.8(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C3 C11 H11 120.0 . . ?
C3 C11 C9 119.9(4) . . ?
C9 C11 H11 120.0 . . ?
C12 C2 C3 117.4(3) . . ?
C1 C2 C12 124.0(4) . . ?
C1 C2 C3 118.5(3) . . ?
C31 C39 H39 120.1 . . ?
C31 C39 C37 119.9(4) . . ?
C37 C39 H39 120.1 . . ?
C72 C71 C76 114.6(4) . . ?
C72 C71 B1 124.7(4) . . ?
C76 C71 B1 120.4(4) . . ?
C17 C25 H25 120.1 . . ?
C17 C25 C23 119.7(4) . . ?
C23 C25 H25 120.1 . . ?
C43 C42 H42 126.4 . . ?
C41 C42 C43 107.1(4) . . ?
C41 C42 H42 126.4 . . ?
O5 C21 C23 119.2(4) . . ?
C19 C21 O5 120.5(4) . . ?
C19 C21 C23 120.1(4) . . ?
O3 C9 C11 123.9(4) . . ?
O3 C9 C7 116.2(4) . . ?
C7 C9 C11 119.8(4) . . ?
O9 C37 C39 124.4(4) . . ?
O9 C37 C35 114.9(4) . . ?
C35 C37 C39 120.7(4) . . ?
C60 C59 B1 121.3(4) . . ?
C64 C59 C60 114.8(4) . . ?
C64 C59 B1 123.9(4) . . ?
N1 C54 C44 125.7(4) . . ?
N1 C54 C55 109.9(4) . . ?
C44 C54 C55 124.4(4) . . ?
O6 C23 C25 125.6(4) . . ?
O6 C23 C21 114.4(4) . . ?
C25 C23 C21 120.0(4) . . ?
C43 C44 C45 118.5(4) . . ?
C43 C44 C54 123.6(4) . . ?
C54 C44 C45 117.8(4) . . ?
C59 C60 H60 118.5 . . ?
C61 C60 C59 123.0(5) . . ?
C61 C60 H60 118.5 . . ?
C45 C46 C47 118.9(4) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C54 C55 H55 126.5 . . ?
C56 C55 C54 107.0(4) . . ?
C56 C55 H55 126.5 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C29 C28 H28 126.1 . . ?
C27 C28 C29 107.8(4) . . ?
C27 C28 H28 126.1 . . ?
C78 C77 B1 119.9(4) . . ?
C82 C77 C78 114.5(5) . . ?
C82 C77 B1 125.6(5) . . ?
C1 C56 H56 125.9 . . ?
C55 C56 C1 108.2(4) . . ?
C55 C56 H56 125.9 . . ?
O2 C7 C9 119.6(4) . . ?
O2 C7 C5 120.4(4) . . ?
C5 C7 C9 120.0(4) . . ?
C71 C72 H72 118.2 . . ?
C73 C72 C71 123.5(5) . . ?
C73 C72 H72 118.2 . . ?
O11 C49 C51 120.0(4) . . ?
C47 C49 O11 119.9(4) . . ?
C47 C49 C51 120.0(4) . . ?
O8 C35 C37 118.3(4) . . ?
O8 C35 C33 122.2(4) . . ?
C37 C35 C33 119.3(4) . . ?
O7 C33 C32 124.7(4) . . ?
O7 C33 C35 115.3(4) . . ?
C32 C33 C35 120.0(4) . . ?
C66 C65 B1 124.2(4) . . ?
C70 C65 C66 114.6(5) . . ?
C70 C65 B1 121.1(4) . . ?
C45 C53 H53 120.4 . . ?
C45 C53 C51 119.2(4) . . ?
C51 C53 H53 120.4 . . ?
O12 C51 C49 115.8(4) . . ?
O12 C51 C53 124.0(4) . . ?
C49 C51 C53 120.2(4) . . ?
C59 C64 H64 118.6 . . ?
C59 C64 C63 122.8(5) . . ?
C63 C64 H64 118.6 . . ?
C77 C78 H78 118.4 . . ?
C79 C78 C77 123.1(6) . . ?
C79 C78 H78 118.4 . . ?
C71 C76 H76 118.5 . . ?
C75 C76 C71 123.0(5) . . ?
C75 C76 H76 118.5 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0(5) . . ?
C62 C61 H61 120.0 . . ?
O1 C5 C4 123.9(5) . . ?
O1 C5 C7 115.8(4) . . ?
C7 C5 C4 120.3(4) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.1(5) . . ?
C74 C73 H73 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 119.9(5) . . ?
C63 C62 H62 120.0 . . ?
C65 C66 H66 118.8 . . ?
C67 C66 C65 122.5(5) . . ?
C67 C66 H66 118.8 . . ?
C76 C75 H75 120.4 . . ?
C76 C75 C74 119.1(5) . . ?
C74 C75 H75 120.4 . . ?
C73 C74 C75 119.7(5) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C65 C70 H70 118.5 . . ?
C69 C70 C65 123.0(5) . . ?
C69 C70 H70 118.5 . . ?
C64 C63 H63 120.3 . . ?
C62 C63 C64 119.4(5) . . ?
C62 C63 H63 120.3 . . ?
C77 C82 H82 118.8 . . ?
C77 C82 C81 122.5(6) . . ?
C81 C82 H82 118.8 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.3(6) . . ?
C68 C67 H67 119.4 . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.3(6) . . ?
C80 C79 H79 119.9 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.0(6) . . ?
C68 C69 H69 120.0 . . ?
C71 B1 C59 110.4(4) . . ?
C71 B1 C77 105.3(4) . . ?
C71 B1 C65 111.9(4) . . ?
C77 B1 C59 111.5(4) . . ?
C65 B1 C59 106.2(4) . . ?
C65 B1 C77 111.8(4) . . ?
C67 C68 C69 118.6(6) . . ?
C67 C68 H68 120.7 . . ?
C69 C68 H68 120.7 . . ?
O11 C50 H50A 109.5 . . ?
O11 C50 H50B 109.5 . . ?
O11 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C79 C80 H80 120.7 . . ?
C81 C80 C79 118.6(6) . . ?
C81 C80 H80 120.7 . . ?
O9 C38 H38A 109.5 . . ?
O9 C38 H38B 109.5 . . ?
O9 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O10 C48 H48A 109.5 . . ?
O10 C48 H48B 109.5 . . ?
O10 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O12 C52 H52A 109.5 . . ?
O12 C52 H52B 109.5 . . ?
O12 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C34 H34A 109.5 . . ?
O7 C34 H34B 109.5 . . ?
O7 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C82 C81 H81 119.5 . . ?
C80 C81 C82 121.0(6) . . ?
C80 C81 H81 119.5 . . ?
O13 C57 H57A 109.5 . . ?
O13 C57 H57B 109.5 . . ?
O13 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O14 C58 H58A 109.5 . . ?
O14 C58 H58B 109.5 . . ?
O14 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl1 C83 Cl2 112.0(6) . . ?
Cl1 C83 Cl3 111.6(6) . . ?
Cl1 C83 H83 106.3 . . ?
Cl2 C83 Cl3 113.8(6) . . ?
Cl2 C83 H83 106.3 . . ?
Cl3 C83 H83 106.3 . . ?

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
Mn1 N2 C15 C16 14.5(6) . . . . ?
Mn1 N2 C15 C14 -167.9(3) . . . . ?
Mn1 N2 C12 C13 168.4(3) . . . . ?
Mn1 N2 C12 C2 -15.0(6) . . . . ?
Mn1 N3 C26 C16 17.9(6) . . . . ?
Mn1 N3 C26 C27 -165.0(3) . . . . ?
Mn1 N3 C29 C30 -14.0(6) . . . . ?
Mn1 N3 C29 C28 165.6(3) . . . . ?
Mn1 N4 C43 C42 -167.4(3) . . . . ?
Mn1 N4 C43 C44 12.7(6) . . . . ?
Mn1 N4 C40 C30 -14.0(6) . . . . ?
Mn1 N4 C40 C41 167.1(3) . . . . ?
Mn1 N1 C1 C2 -12.9(6) . . . . ?
Mn1 N1 C1 C56 170.2(3) . . . . ?
Mn1 N1 C54 C44 10.9(7) . . . . ?
Mn1 N1 C54 C55 -170.3(3) . . . . ?
N2 C15 C16 C26 -10.5(7) . . . . ?
N2 C15 C16 C17 168.5(4) . . . . ?
N2 C15 C14 C13 -2.8(5) . . . . ?
N2 C12 C13 C14 1.5(5) . . . . ?
N2 C12 C2 C3 -166.9(4) . . . . ?
N2 C12 C2 C1 10.2(7) . . . . ?
N3 C26 C16 C15 -6.5(6) . . . . ?
N3 C26 C16 C17 174.5(4) . . . . ?
N3 C26 C27 C28 -2.1(5) . . . . ?
N3 C29 C28 C27 0.4(5) . . . . ?
O5 C21 C23 O6 -3.3(6) . . . . ?
O5 C21 C23 C25 176.2(4) . . . . ?
O4 C19 C21 O5 2.9(6) . . . . ?
O4 C19 C21 C23 177.1(4) . . . . ?
N4 C43 C42 C41 -0.5(5) . . . . ?
N4 C43 C44 C45 174.5(4) . . . . ?
N4 C43 C44 C54 -7.5(7) . . . . ?
N4 C40 C41 C42 0.9(5) . . . . ?
O3 C9 C7 O2 4.5(6) . . . . ?
O3 C9 C7 C5 -179.2(4) . . . . ?
N1 C1 C2 C12 4.5(7) . . . . ?
N1 C1 C2 C3 -178.4(4) . . . . ?
N1 C1 C56 C55 0.7(6) . . . . ?
N1 C54 C44 C43 -5.0(8) . . . . ?
N1 C54 C44 C45 173.0(4) . . . . ?
N1 C54 C55 C56 -0.4(6) . . . . ?
O11 C49 C51 O12 5.7(6) . . . . ?
O11 C49 C51 C53 -173.8(4) . . . . ?
O10 C47 C46 C45 -179.3(5) . . . . ?
O10 C47 C49 O11 -5.9(7) . . . . ?
O10 C47 C49 C51 178.4(4) . . . . ?
O2 C7 C5 O1 -4.4(6) . . . . ?
O2 C7 C5 C4 174.8(4) . . . . ?
O9 C37 C35 O8 6.6(7) . . . . ?
O9 C37 C35 C33 -178.7(4) . . . . ?
O8 C35 C33 O7 -6.7(7) . . . . ?
O8 C35 C33 C32 174.4(5) . . . . ?
C15 N2 C12 C13 -3.2(4) . . . . ?
C15 N2 C12 C2 173.4(4) . . . . ?
C12 N2 C15 C16 -173.9(4) . . . . ?
C12 N2 C15 C14 3.7(4) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C18 C17 C16 C15 -55.7(5) . . . . ?
C18 C17 C16 C26 123.4(4) . . . . ?
C18 C17 C25 C23 1.6(6) . . . . ?
C18 C19 C21 O5 -176.1(4) . . . . ?
C18 C19 C21 C23 -2.0(7) . . . . ?
C26 N3 C29 C30 178.7(4) . . . . ?
C26 N3 C29 C28 -1.7(4) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C17 C18 C19 O4 -177.2(4) . . . . ?
C17 C18 C19 C21 1.8(6) . . . . ?
C17 C25 C23 O6 177.7(4) . . . . ?
C17 C25 C23 C21 -1.8(6) . . . . ?
C16 C15 C14 C13 174.8(4) . . . . ?
C16 C26 C27 C28 175.0(4) . . . . ?
C16 C17 C25 C23 -175.2(4) . . . . ?
C43 N4 C40 C30 177.8(4) . . . . ?
C43 N4 C40 C41 -1.2(5) . . . . ?
C30 C29 C28 C27 -180.0(4) . . . . ?
C30 C40 C41 C42 -178.0(4) . . . . ?
C30 C31 C32 C33 -179.2(4) . . . . ?
C30 C31 C39 C37 179.8(4) . . . . ?
C29 N3 C26 C16 -174.8(4) . . . . ?
C29 N3 C26 C27 2.3(4) . . . . ?
C29 C30 C40 N4 5.4(7) . . . . ?
C29 C30 C40 C41 -175.8(4) . . . . ?
C29 C30 C31 C32 63.0(6) . . . . ?
C29 C30 C31 C39 -116.6(5) . . . . ?
C40 N4 C43 C42 1.0(5) . . . . ?
C40 N4 C43 C44 -178.9(4) . . . . ?
C40 C30 C29 N3 9.3(7) . . . . ?
C40 C30 C29 C28 -170.2(4) . . . . ?
C40 C30 C31 C32 -116.3(5) . . . . ?
C40 C30 C31 C39 64.1(6) . . . . ?
C40 C41 C42 C43 -0.3(5) . . . . ?
C13 C12 C2 C3 9.1(6) . . . . ?
C13 C12 C2 C1 -173.8(4) . . . . ?
C14 C15 C16 C26 172.3(4) . . . . ?
C14 C15 C16 C17 -8.7(6) . . . . ?
C3 C11 C9 O3 -179.3(4) . . . . ?
C3 C11 C9 C7 -0.1(7) . . . . ?
C3 C4 C5 O1 179.2(4) . . . . ?
C3 C4 C5 C7 0.0(7) . . . . ?
C31 C30 C29 N3 -170.0(4) . . . . ?
C31 C30 C29 C28 10.5(6) . . . . ?
C31 C30 C40 N4 -175.3(4) . . . . ?
C31 C30 C40 C41 3.5(7) . . . . ?
C31 C32 C33 O7 -179.4(5) . . . . ?
C31 C32 C33 C35 -0.5(7) . . . . ?
C31 C39 C37 O9 178.6(4) . . . . ?
C31 C39 C37 C35 -0.8(7) . . . . ?
C45 C53 C51 O12 179.9(4) . . . . ?
C45 C53 C51 C49 -0.7(7) . . . . ?
C1 N1 C54 C44 -178.0(5) . . . . ?
C1 N1 C54 C55 0.8(5) . . . . ?
C47 C49 C51 O12 -178.6(4) . . . . ?
C47 C49 C51 C53 1.9(7) . . . . ?
C27 C26 C16 C15 176.8(4) . . . . ?
C27 C26 C16 C17 -2.2(6) . . . . ?
C19 C18 C17 C16 175.4(4) . . . . ?
C19 C18 C17 C25 -1.6(6) . . . . ?
C19 C21 C23 O6 -177.6(4) . . . . ?
C19 C21 C23 C25 2.0(7) . . . . ?
C32 C31 C39 C37 0.2(7) . . . . ?
C11 C3 C2 C12 -73.3(5) . . . . ?
C11 C3 C2 C1 109.5(5) . . . . ?
C11 C3 C4 C5 1.5(6) . . . . ?
C11 C9 C7 O2 -174.8(4) . . . . ?
C11 C9 C7 C5 1.6(7) . . . . ?
C2 C12 C13 C14 -175.1(4) . . . . ?
C2 C3 C11 C9 177.3(4) . . . . ?
C2 C3 C4 C5 -177.3(4) . . . . ?
C2 C1 C56 C55 -176.2(5) . . . . ?
C39 C31 C32 C33 0.5(7) . . . . ?
C39 C37 C35 O8 -173.9(4) . . . . ?
C39 C37 C35 C33 0.8(7) . . . . ?
C71 C72 C73 C74 -1.1(8) . . . . ?
C71 C76 C75 C74 -1.8(8) . . . . ?
C25 C17 C16 C15 121.2(4) . . . . ?
C25 C17 C16 C26 -59.7(6) . . . . ?
C42 C43 C44 C45 -5.4(7) . . . . ?
C42 C43 C44 C54 172.6(5) . . . . ?
C9 C7 C5 O1 179.3(4) . . . . ?
C9 C7 C5 C4 -1.5(7) . . . . ?
C37 C35 C33 O7 178.8(5) . . . . ?
C37 C35 C33 C32 -0.1(7) . . . . ?
C59 C60 C61 C62 -1.1(8) . . . . ?
C59 C64 C63 C62 -0.6(8) . . . . ?
C54 N1 C1 C2 175.9(4) . . . . ?
C54 N1 C1 C56 -0.9(5) . . . . ?
C54 C55 C56 C1 -0.2(6) . . . . ?
C44 C43 C42 C41 179.4(4) . . . . ?
C44 C45 C46 C47 -179.5(4) . . . . ?
C44 C45 C53 C51 179.2(4) . . . . ?
C44 C54 C55 C56 178.4(5) . . . . ?
C60 C59 C64 C63 0.2(7) . . . . ?
C60 C59 B1 C71 -69.3(5) . . . . ?
C60 C59 B1 C77 174.1(4) . . . . ?
C60 C59 B1 C65 52.1(5) . . . . ?
C60 C61 C62 C63 0.7(8) . . . . ?
C46 C45 C44 C43 -75.8(6) . . . . ?
C46 C45 C44 C54 106.1(5) . . . . ?
C46 C45 C53 C51 -0.2(7) . . . . ?
C46 C47 C49 O11 173.5(4) . . . . ?
C46 C47 C49 C51 -2.2(7) . . . . ?
C55 C54 C44 C43 176.3(5) . . . . ?
C55 C54 C44 C45 -5.7(7) . . . . ?
C4 C3 C11 C9 -1.4(6) . . . . ?
C4 C3 C2 C12 105.5(5) . . . . ?
C4 C3 C2 C1 -71.8(5) . . . . ?
C77 C78 C79 C80 -0.5(8) . . . . ?
C77 C82 C81 C80 -0.4(10) . . . . ?
C56 C1 C2 C12 -179.1(5) . . . . ?
C56 C1 C2 C3 -2.0(7) . . . . ?
C72 C71 C76 C75 0.7(7) . . . . ?
C72 C71 B1 C59 -3.3(6) . . . . ?
C72 C71 B1 C77 117.1(5) . . . . ?
C72 C71 B1 C65 -121.3(5) . . . . ?
C72 C73 C74 C75 -0.1(8) . . . . ?
C49 C47 C46 C45 1.3(7) . . . . ?
C65 C66 C67 C68 -0.9(9) . . . . ?
C65 C70 C69 C68 1.0(9) . . . . ?
C53 C45 C44 C43 104.7(5) . . . . ?
C53 C45 C44 C54 -73.4(6) . . . . ?
C53 C45 C46 C47 -0.1(7) . . . . ?
C64 C59 C60 C61 0.6(7) . . . . ?
C64 C59 B1 C71 111.9(5) . . . . ?
C64 C59 B1 C77 -4.7(6) . . . . ?
C64 C59 B1 C65 -126.7(5) . . . . ?
C78 C77 C82 C81 1.4(8) . . . . ?
C78 C77 B1 C71 -45.9(5) . . . . ?
C78 C77 B1 C59 73.8(5) . . . . ?
C78 C77 B1 C65 -167.5(4) . . . . ?
C78 C79 C80 C81 1.4(9) . . . . ?
C76 C71 C72 C73 0.8(7) . . . . ?
C76 C71 B1 C59 -176.9(4) . . . . ?
C76 C71 B1 C77 -56.4(5) . . . . ?
C76 C71 B1 C65 65.2(5) . . . . ?
C76 C75 C74 C73 1.5(8) . . . . ?
C61 C62 C63 C64 0.2(8) . . . . ?
C66 C65 C70 C69 -1.9(8) . . . . ?
C66 C65 B1 C71 -1.9(6) . . . . ?
C66 C65 B1 C59 -122.4(5) . . . . ?
C66 C65 B1 C77 115.9(5) . . . . ?
C66 C67 C68 C69 -0.1(10) . . . . ?
C70 C65 C66 C67 1.8(7) . . . . ?
C70 C65 B1 C71 174.8(4) . . . . ?
C70 C65 B1 C59 54.3(6) . . . . ?
C70 C65 B1 C77 -67.5(6) . . . . ?
C70 C69 C68 C67 0.0(10) . . . . ?
C82 C77 C78 C79 -0.9(7) . . . . ?
C82 C77 B1 C71 133.0(5) . . . . ?
C82 C77 B1 C59 -107.3(6) . . . . ?
C82 C77 B1 C65 11.3(7) . . . . ?
C20 O4 C19 C18 10.9(7) . . . . ?
C20 O4 C19 C21 -168.1(5) . . . . ?
C24 O6 C23 C25 -13.4(7) . . . . ?
C24 O6 C23 C21 166.2(4) . . . . ?
C79 C80 C81 C82 -1.0(10) . . . . ?
B1 C71 C72 C73 -173.1(5) . . . . ?
B1 C71 C76 C75 174.8(5) . . . . ?
B1 C59 C60 C61 -178.3(4) . . . . ?
B1 C59 C64 C63 179.1(5) . . . . ?
B1 C77 C78 C79 178.1(5) . . . . ?
B1 C77 C82 C81 -177.5(5) . . . . ?
B1 C65 C66 C67 178.7(5) . . . . ?
B1 C65 C70 C69 -178.8(5) . . . . ?
C50 O11 C49 C47 106.9(6) . . . . ?
C50 O11 C49 C51 -77.4(6) . . . . ?
C8 O2 C7 C9 -105.6(6) . . . . ?
C8 O2 C7 C5 78.1(6) . . . . ?
C38 O9 C37 C39 -1.2(8) . . . . ?
C38 O9 C37 C35 178.3(5) . . . . ?
C48 O10 C47 C46 -13.9(8) . . . . ?
C48 O10 C47 C49 165.5(5) . . . . ?
C52 O12 C51 C49 177.5(5) . . . . ?
C52 O12 C51 C53 -3.1(8) . . . . ?
C34 O7 C33 C32 -0.3(8) . . . . ?
C34 O7 C33 C35 -179.2(5) . . . . ?
C10 O3 C9 C11 -2.2(8) . . . . ?
C10 O3 C9 C7 178.6(6) . . . . ?
C22 O5 C21 C19 -98.1(6) . . . . ?
C22 O5 C21 C23 87.7(6) . . . . ?
C6 O1 C5 C4 10.9(7) . . . . ?
C6 O1 C5 C7 -169.9(5) . . . . ?
C36 O8 C35 C37 -109.9(7) . . . . ?
C36 O8 C35 C33 75.5(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 626.6 167.5 ?
2 0.500 0.500 0.000 626.6 167.5 ?
3 0.500 0.000 0.000 137.4 39.5 ?
4 0.500 0.500 0.500 137.4 39.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# start Validation Reply Form
_vrf_PLAT420_MnTMPPBPh4          
;
PROBLEM: D-H Bond Without Acceptor  O13      --H13      .     Please Check 
RESPONSE: There is no suitable acceptor around to the bridging OH
hydrogen atoms, the H atoms of this two OH
groups gave corresponding peaks on the Fourier maps.
;
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
