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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2001353'
loop_
_audit_author_name
_audit_author_address
'JESUSCM Campos'
;CSIC
Spain
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-07-24 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         '[Mn(L1)(CO4)]'
_chemical_formula_sum            'C28 H32 Mn N3 O6'
_chemical_formula_weight         561.50

_vrf_PLAT020_shelx               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.188
RESPONSE: This was a small crystal of low-average quality. Nevertheless,
the model perfectly fits the expected structure and other spectroscopic
data that corroborate the validity of the model.
;

_vrf_PLAT341_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds
RESPONSE: SAME as PLAT020.
;

_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: SAME as PLAT020.

;

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   18.495(5)
_cell_length_b                   18.495(5)
_cell_length_c                   17.890(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6120(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3141
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      24.76

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5938
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Apex3 v2016.9-0 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'IuS 3.0 Microfocus Source'
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        '< 1'
_diffrn_reflns_number            43454
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_av_R_equivalents  0.1883
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_full        25.063
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5395
_reflns_number_gt                3726
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'


_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)+(0.0802P)²+6.1417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1177 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5395
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.1881
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_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 0.70320(7) 0.47987(7) 0.51647(8) 0.0357(3) Uani 1 1 d . . . . .
O4 O 0.5761(4) 0.4343(4) 0.4273(5) 0.069(2) Uani 1 1 d . . . . .
O1 O 0.8037(4) 0.6213(3) 0.5471(3) 0.0468(15) Uani 1 1 d . . . . .
O5 O 0.6909(4) 0.6187(3) 0.4323(4) 0.0566(19) Uani 1 1 d . . . . .
O3 O 0.6057(4) 0.5380(4) 0.6372(5) 0.065(2) Uani 1 1 d . . . . .
O2 O 0.8066(5) 0.4228(5) 0.4017(5) 0.080(3) Uani 1 1 d . . . . .
N3 N 0.6887(4) 0.3201(3) 0.5783(4) 0.0363(17) Uani 1 1 d . . . . .
N2 N 0.7714(4) 0.3878(4) 0.6242(4) 0.0348(17) Uani 1 1 d . . . . .
N1 N 0.7896(3) 0.5042(3) 0.5855(4) 0.0330(16) Uani 1 1 d . . . . .
C23 C 0.6249(5) 0.4506(5) 0.4625(5) 0.044(2) Uani 1 1 d . . . . .
C7 C 0.7772(5) 0.3222(4) 0.6610(5) 0.042(2) Uani 1 1 d . . . . .
H7 H 0.8103 0.3099 0.6980 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8128(5) 0.4519(5) 0.6334(5) 0.039(2) Uani 1 1 d . . . . .
C4 C 0.8674(5) 0.4562(5) 0.6837(6) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.8805 0.4175 0.7139 0.060 Uiso 1 1 calc R U . . .
C3 C 0.9031(5) 0.5241(6) 0.6869(6) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.9407 0.5310 0.7206 0.068 Uiso 1 1 calc R U . . .
C2 C 0.8827(6) 0.5788(6) 0.6414(6) 0.054(3) Uani 1 1 d . . . . .
H2 H 0.9068 0.6229 0.6442 0.064 Uiso 1 1 calc R U . . .
C1 C 0.8253(5) 0.5703(5) 0.5893(6) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.6280(5) 0.2929(5) 0.5360(5) 0.044(2) Uani 1 1 d . . . . .
C14 C 0.5584(5) 0.3040(5) 0.5657(6) 0.051(3) Uani 1 1 d . . . . .
C18 C 0.5466(5) 0.3447(6) 0.6382(7) 0.062(3) Uani 1 1 d . . . . .
H18 H 0.5896 0.3744 0.6474 0.074 Uiso 1 1 calc R U . . .
C20 C 0.4807(7) 0.3957(7) 0.6363(9) 0.095(5) Uani 1 1 d . . . . .
H20A H 0.4851 0.4282 0.5947 0.142 Uiso 1 1 calc R U . . .
H20B H 0.4786 0.4229 0.6819 0.142 Uiso 1 1 calc R U . . .
H20C H 0.4373 0.3676 0.6310 0.142 Uiso 1 1 calc R U . . .
C19 C 0.5407(6) 0.2898(7) 0.7020(6) 0.073(3) Uani 1 1 d . . . . .
H19A H 0.5013 0.2573 0.6922 0.109 Uiso 1 1 calc R U . . .
H19B H 0.5323 0.3148 0.7482 0.109 Uiso 1 1 calc R U . . .
H19C H 0.5849 0.2628 0.7055 0.109 Uiso 1 1 calc R U . . .
C30 C 0.5005(6) 0.2743(7) 0.5250(8) 0.077(4) Uani 1 1 d . . . . .
H30 H 0.4535 0.2796 0.5425 0.092 Uiso 1 1 calc R U . . .
C12 C 0.5131(8) 0.2372(8) 0.4592(8) 0.089(4) Uani 1 1 d . . . . .
H12 H 0.4742 0.2183 0.4328 0.106 Uiso 1 1 calc R U . . .
C11 C 0.5809(9) 0.2279(7) 0.4323(8) 0.083(4) Uani 1 1 d . . . . .
H11 H 0.5875 0.2021 0.3882 0.099 Uiso 1 1 calc R U . . .
C10 C 0.6418(6) 0.2562(5) 0.4697(6) 0.058(3) Uani 1 1 d . . . . .
C15 C 0.7159(8) 0.2423(6) 0.4391(7) 0.074(4) Uani 1 1 d . . . . .
H15 H 0.7483 0.2761 0.4648 0.089 Uiso 1 1 calc R U . . .
C16 C 0.7235(10) 0.2585(10) 0.3540(7) 0.116(6) Uani 1 1 d . . . . .
H16A H 0.6811 0.2419 0.3282 0.174 Uiso 1 1 calc R U . . .
H16B H 0.7652 0.2339 0.3347 0.174 Uiso 1 1 calc R U . . .
H16C H 0.7289 0.3096 0.3466 0.174 Uiso 1 1 calc R U . . .
C17 C 0.7431(9) 0.1660(8) 0.4582(11) 0.123(7) Uani 1 1 d . . . . .
H17A H 0.7475 0.1613 0.5115 0.184 Uiso 1 1 calc R U . . .
H17B H 0.7894 0.1584 0.4353 0.184 Uiso 1 1 calc R U . . .
H17C H 0.7094 0.1308 0.4398 0.184 Uiso 1 1 calc R U . . .
C24 C 0.7000(5) 0.5682(5) 0.4672(5) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.6429(5) 0.5155(5) 0.5912(6) 0.046(2) Uani 1 1 d . . . . .
C21 C 0.7662(6) 0.4448(5) 0.4456(6) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.7248(5) 0.2795(5) 0.6320(5) 0.040(2) Uani 1 1 d . . . . .
H8 H 0.7148 0.2320 0.6456 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7174(4) 0.3881(4) 0.5740(5) 0.0314(19) Uani 1 1 d . . . . .
C26 C 0.7109(8) 0.5402(8) 0.2447(11) 0.110(5) Uani 1 1 d . . . . .
H26A H 0.7038 0.5719 0.2021 0.132 Uiso 1 1 calc R U . . .
H26B H 0.7044 0.5684 0.2899 0.132 Uiso 1 1 calc R U . . .
O6 O 0.7834(5) 0.5097(5) 0.2428(6) 0.097(3) Uani 1 1 d . . . . .
C28 C 0.8333(10) 0.5628(9) 0.2565(13) 0.139(7) Uani 1 1 d . . . . .
H28A H 0.8267 0.5829 0.3061 0.166 Uiso 1 1 calc R U . . .
H28B H 0.8292 0.6014 0.2201 0.166 Uiso 1 1 calc R U . . .
C29 C 0.9075(8) 0.5253(11) 0.2502(13) 0.151(8) Uani 1 1 d . . . . .
H29A H 0.9121 0.4897 0.2890 0.226 Uiso 1 1 calc R U . . .
H29B H 0.9452 0.5606 0.2554 0.226 Uiso 1 1 calc R U . . .
H29C H 0.9115 0.5022 0.2023 0.226 Uiso 1 1 calc R U . . .
C25 C 0.6583(9) 0.4807(10) 0.2425(11) 0.132(6) Uani 1 1 d . . . . .
H25A H 0.6463 0.4699 0.1914 0.198 Uiso 1 1 calc R U . . .
H25B H 0.6153 0.4946 0.2689 0.198 Uiso 1 1 calc R U . . .
H25C H 0.6789 0.4386 0.2656 0.198 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 C23 1.823(10) . ?
Mn1 C21 1.841(11) . ?
Mn1 C24 1.857(9) . ?
Mn1 C22 1.860(11) . ?
Mn1 C6 2.002(8) . ?
Mn1 N1 2.070(7) . ?
O4 C23 1.140(11) . ?
O1 C1 1.272(10) . ?
O5 C24 1.136(10) . ?
O3 C22 1.151(12) . ?
O2 C21 1.157(12) . ?
N3 C6 1.368(10) . ?
N3 C8 1.391(10) . ?
N3 C9 1.443(11) . ?
N2 C6 1.343(10) . ?
N2 C7 1.386(10) . ?
N2 C5 1.420(11) . ?
N1 C5 1.362(11) . ?
N1 C1 1.391(11) . ?
C7 C8 1.353(12) . ?
C7 H7 0.9300 . ?
C5 C4 1.354(13) . ?
C4 C3 1.420(14) . ?
C4 H4 0.9300 . ?
C3 C2 1.352(15) . ?
C3 H3 0.9300 . ?
C2 C1 1.421(14) . ?
C2 H2 0.9300 . ?
C9 C10 1.390(14) . ?
C9 C14 1.408(13) . ?
C14 C30 1.407(14) . ?
C14 C18 1.517(15) . ?
C18 C19 1.532(15) . ?
C18 C20 1.542(15) . ?
C18 H18 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C30 C12 1.381(18) . ?
C30 H30 0.9300 . ?
C12 C11 1.354(19) . ?
C12 H12 0.9300 . ?
C11 C10 1.410(17) . ?
C11 H11 0.9300 . ?
C10 C15 1.498(17) . ?
C15 C17 1.536(17) . ?
C15 C16 1.559(16) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C8 H8 0.9300 . ?
C26 O6 1.454(16) . ?
C26 C25 1.47(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O6 C28 1.370(17) . ?
C28 C29 1.54(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
C23 Mn1 C21 91.9(4) . . ?
C23 Mn1 C24 89.1(4) . . ?
C21 Mn1 C24 90.2(4) . . ?
C23 Mn1 C22 90.6(5) . . ?
C21 Mn1 C22 177.4(4) . . ?
C24 Mn1 C22 90.6(4) . . ?
C23 Mn1 C6 97.2(4) . . ?
C21 Mn1 C6 88.4(4) . . ?
C24 Mn1 C6 173.6(4) . . ?
C22 Mn1 C6 90.6(4) . . ?
C23 Mn1 N1 173.9(3) . . ?
C21 Mn1 N1 89.9(4) . . ?
C24 Mn1 N1 96.7(3) . . ?
C22 Mn1 N1 87.5(4) . . ?
C6 Mn1 N1 77.1(3) . . ?
C6 N3 C8 110.4(7) . . ?
C6 N3 C9 126.4(7) . . ?
C8 N3 C9 123.2(7) . . ?
C6 N2 C7 112.3(7) . . ?
C6 N2 C5 118.4(7) . . ?
C7 N2 C5 129.3(7) . . ?
C5 N1 C1 116.4(7) . . ?
C5 N1 Mn1 117.6(5) . . ?
C1 N1 Mn1 125.9(6) . . ?
O4 C23 Mn1 177.7(8) . . ?
C8 C7 N2 105.8(8) . . ?
C8 C7 H7 127.1 . . ?
N2 C7 H7 127.1 . . ?
C4 C5 N1 127.6(8) . . ?
C4 C5 N2 121.9(8) . . ?
N1 C5 N2 110.5(7) . . ?
C5 C4 C3 115.2(9) . . ?
C5 C4 H4 122.4 . . ?
C3 C4 H4 122.4 . . ?
C2 C3 C4 120.5(9) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C2 C1 121.4(9) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
O1 C1 N1 118.3(8) . . ?
O1 C1 C2 122.8(8) . . ?
N1 C1 C2 118.9(8) . . ?
C10 C9 C14 124.1(9) . . ?
C10 C9 N3 118.3(9) . . ?
C14 C9 N3 117.6(9) . . ?
C30 C14 C9 116.4(11) . . ?
C30 C14 C18 121.9(10) . . ?
C9 C14 C18 121.8(8) . . ?
C14 C18 C19 108.6(9) . . ?
C14 C18 C20 113.4(11) . . ?
C19 C18 C20 111.5(9) . . ?
C14 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C30 C14 120.5(12) . . ?
C12 C30 H30 119.8 . . ?
C14 C30 H30 119.8 . . ?
C11 C12 C30 121.4(12) . . ?
C11 C12 H12 119.3 . . ?
C30 C12 H12 119.3 . . ?
C12 C11 C10 121.6(13) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C9 C10 C11 116.1(11) . . ?
C9 C10 C15 124.3(10) . . ?
C11 C10 C15 119.5(11) . . ?
C10 C15 C17 112.1(11) . . ?
C10 C15 C16 114.0(12) . . ?
C17 C15 C16 111.3(12) . . ?
C10 C15 H15 106.3 . . ?
C17 C15 H15 106.3 . . ?
C16 C15 H15 106.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C24 Mn1 171.4(8) . . ?
O3 C22 Mn1 179.5(9) . . ?
O2 C21 Mn1 179.1(10) . . ?
C7 C8 N3 107.1(7) . . ?
C7 C8 H8 126.4 . . ?
N3 C8 H8 126.4 . . ?
N2 C6 N3 104.3(7) . . ?
N2 C6 Mn1 116.4(6) . . ?
N3 C6 Mn1 139.2(6) . . ?
O6 C26 C25 108.6(13) . . ?
O6 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
O6 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C28 O6 C26 109.9(12) . . ?
O6 C28 C29 105.4(13) . . ?
O6 C28 H28A 110.7 . . ?
C29 C28 H28A 110.7 . . ?
O6 C28 H28B 110.7 . . ?
C29 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C6 N2 C7 C8 0.4(10) . . . . ?
C5 N2 C7 C8 179.4(8) . . . . ?
C1 N1 C5 C4 -1.1(14) . . . . ?
Mn1 N1 C5 C4 -179.2(8) . . . . ?
C1 N1 C5 N2 179.4(7) . . . . ?
Mn1 N1 C5 N2 1.3(9) . . . . ?
C6 N2 C5 C4 179.0(8) . . . . ?
C7 N2 C5 C4 0.1(15) . . . . ?
C6 N2 C5 N1 -1.5(11) . . . . ?
C7 N2 C5 N1 179.6(8) . . . . ?
N1 C5 C4 C3 1.2(15) . . . . ?
N2 C5 C4 C3 -179.3(9) . . . . ?
C5 C4 C3 C2 -0.7(15) . . . . ?
C4 C3 C2 C1 0.1(17) . . . . ?
C5 N1 C1 O1 -177.8(8) . . . . ?
Mn1 N1 C1 O1 0.2(12) . . . . ?
C5 N1 C1 C2 0.4(13) . . . . ?
Mn1 N1 C1 C2 178.4(7) . . . . ?
C3 C2 C1 O1 178.1(10) . . . . ?
C3 C2 C1 N1 0.0(15) . . . . ?
C6 N3 C9 C10 94.0(10) . . . . ?
C8 N3 C9 C10 -88.4(11) . . . . ?
C6 N3 C9 C14 -87.4(11) . . . . ?
C8 N3 C9 C14 90.3(10) . . . . ?
C10 C9 C14 C30 1.2(14) . . . . ?
N3 C9 C14 C30 -177.3(9) . . . . ?
C10 C9 C14 C18 -179.9(10) . . . . ?
N3 C9 C14 C18 1.6(13) . . . . ?
C30 C14 C18 C19 83.1(12) . . . . ?
C9 C14 C18 C19 -95.7(11) . . . . ?
C30 C14 C18 C20 -41.4(14) . . . . ?
C9 C14 C18 C20 139.7(10) . . . . ?
C9 C14 C30 C12 -0.8(16) . . . . ?
C18 C14 C30 C12 -179.7(11) . . . . ?
C14 C30 C12 C11 1(2) . . . . ?
C30 C12 C11 C10 -1(2) . . . . ?
C14 C9 C10 C11 -1.4(15) . . . . ?
N3 C9 C10 C11 177.2(9) . . . . ?
C14 C9 C10 C15 -178.1(10) . . . . ?
N3 C9 C10 C15 0.4(14) . . . . ?
C12 C11 C10 C9 1.1(18) . . . . ?
C12 C11 C10 C15 178.0(12) . . . . ?
C9 C10 C15 C17 98.1(14) . . . . ?
C11 C10 C15 C17 -78.6(15) . . . . ?
C9 C10 C15 C16 -134.3(12) . . . . ?
C11 C10 C15 C16 49.0(15) . . . . ?
N2 C7 C8 N3 0.2(10) . . . . ?
C6 N3 C8 C7 -0.8(10) . . . . ?
C9 N3 C8 C7 -178.8(8) . . . . ?
C7 N2 C6 N3 -0.9(9) . . . . ?
C5 N2 C6 N3 -180.0(7) . . . . ?
C7 N2 C6 Mn1 -179.9(6) . . . . ?
C5 N2 C6 Mn1 1.1(10) . . . . ?
C8 N3 C6 N2 1.0(9) . . . . ?
C9 N3 C6 N2 179.0(8) . . . . ?
C8 N3 C6 Mn1 179.6(7) . . . . ?
C9 N3 C6 Mn1 -2.5(14) . . . . ?
C25 C26 O6 C28 -170.6(17) . . . . ?
C26 O6 C28 C29 -177.8(16) . . . . ?

_refine_diff_density_max         0.745
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.068

