# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Compound_8
_database_code_depnum_ccdc_archive 'CCDC 1507571'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H25 Mn N4 O4, Cl O4'
_chemical_formula_sum            'C32 H25 Cl Mn N4 O8'
_chemical_formula_weight         683.95

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2965(7)
_cell_length_b                   13.4504(10)
_cell_length_c                   14.3581(12)
_cell_angle_alpha                102.403(3)
_cell_angle_beta                 91.449(4)
_cell_angle_gamma                106.589(3)
_cell_volume                     1493.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.71

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.592
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29182
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.422
_diffrn_reflns_theta_max         27.975
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             6591
_reflns_number_gt                5299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+4.0113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6591
_refine_ls_number_parameters     451
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.182
_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
Cl1 Cl 0.20960(11) 0.14753(7) 0.69998(6) 0.02626(19) Uani 1 1 d D U . . .
O5 O 0.0736(6) 0.0943(4) 0.7493(4) 0.0274(13) Uani 0.5 1 d D U P A 1
O6 O 0.2691(7) 0.0568(4) 0.6447(4) 0.0418(14) Uani 0.5 1 d D U P A 1
O7 O 0.1500(8) 0.1922(5) 0.6325(4) 0.0288(15) Uani 0.5 1 d D U P A 1
O8 O 0.3472(7) 0.2159(5) 0.7637(5) 0.054(2) Uani 0.5 1 d D U P A 1
O5' O 0.1436(11) 0.0663(5) 0.7450(5) 0.068(3) Uani 0.5 1 d D U P A 2
O6' O 0.3465(8) 0.1383(6) 0.6439(5) 0.0630(19) Uani 0.5 1 d D U P A 2
O7' O 0.0845(9) 0.1654(7) 0.6404(6) 0.072(3) Uani 0.5 1 d D U P A 2
O8' O 0.2734(8) 0.2495(4) 0.7744(4) 0.0428(17) Uani 0.5 1 d D U P A 2
Mn1 Mn 0.06011(6) 0.24115(4) 0.28723(3) 0.01565(12) Uani 1 1 d . . . . .
O1 O -0.0779(3) 0.32120(17) 0.21827(15) 0.0187(5) Uani 1 1 d . . . . .
O2 O -0.3273(3) 0.1975(2) 0.16695(18) 0.0311(6) Uani 1 1 d . . . . .
O3 O -0.0942(3) 0.61928(19) 0.05367(17) 0.0294(6) Uani 1 1 d . . . . .
O4 O -0.1856(3) 0.13485(18) 0.30125(17) 0.0255(5) Uani 1 1 d . . . . .
H4A H -0.254301 0.142801 0.251066 0.031 Uiso 1 1 d R U . . .
H4B H -0.218675 0.062621 0.306200 0.031 Uiso 1 1 d R U . . .
N1 N 0.1382(3) 0.1687(2) 0.14531(18) 0.0186(6) Uani 1 1 d . . . . .
N2 N 0.1962(3) 0.1253(2) 0.31705(18) 0.0185(6) Uani 1 1 d . . . . .
N3 N 0.2843(3) 0.3907(2) 0.31184(18) 0.0175(5) Uani 1 1 d . . . . .
N4 N 0.0712(3) 0.3272(2) 0.44216(18) 0.0165(5) Uani 1 1 d . . . . .
C1 C 0.1099(4) 0.1905(3) 0.0615(2) 0.0222(7) Uani 1 1 d . . . . .
H1 H 0.059513 0.243713 0.060058 0.027 Uiso 1 1 calc R U . . .
C2 C 0.1523(4) 0.1370(3) -0.0247(2) 0.0234(7) Uani 1 1 d . . . . .
H2 H 0.131520 0.155020 -0.081876 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2251(4) 0.0576(3) -0.0237(2) 0.0226(7) Uani 1 1 d . . . . .
H3 H 0.251741 0.020105 -0.080505 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2590(4) 0.0331(2) 0.0634(2) 0.0183(7) Uani 1 1 d . . . . .
C5 C 0.3378(4) -0.0480(3) 0.0705(3) 0.0247(7) Uani 1 1 d . . . . .
H5 H 0.365946 -0.087354 0.015169 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3713(4) -0.0677(3) 0.1560(3) 0.0253(8) Uani 1 1 d . . . . .
H6 H 0.424409 -0.119344 0.158980 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3257(4) -0.0097(3) 0.2428(2) 0.0217(7) Uani 1 1 d . . . . .
C8 C 0.3530(5) -0.0298(3) 0.3328(3) 0.0285(8) Uani 1 1 d . . . . .
H8 H 0.406047 -0.080662 0.338951 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3008(5) 0.0263(3) 0.4121(3) 0.0299(8) Uani 1 1 d . . . . .
H9 H 0.317503 0.013599 0.472282 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2221(4) 0.1030(3) 0.4007(2) 0.0227(7) Uani 1 1 d . . . . .
H10 H 0.186256 0.139964 0.454519 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2470(4) 0.0692(2) 0.2385(2) 0.0174(6) Uani 1 1 d . . . . .
C12 C 0.2139(4) 0.0915(2) 0.1471(2) 0.0168(6) Uani 1 1 d . . . . .
C13 C 0.3903(4) 0.4206(3) 0.2485(2) 0.0215(7) Uani 1 1 d . . . . .
H13 H 0.384838 0.372301 0.190550 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5098(4) 0.5212(3) 0.2644(2) 0.0265(8) Uani 1 1 d . . . . .
H14 H 0.580421 0.539262 0.217537 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5216(4) 0.5927(3) 0.3499(2) 0.0246(7) Uani 1 1 d . . . . .
H15 H 0.600462 0.659858 0.361703 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4132(4) 0.5636(3) 0.4198(2) 0.0193(7) Uani 1 1 d . . . . .
C17 C 0.4174(4) 0.6333(3) 0.5114(2) 0.0245(7) Uani 1 1 d . . . . .
H17 H 0.495082 0.701030 0.526426 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3102(4) 0.6022(3) 0.5762(2) 0.0222(7) Uani 1 1 d . . . . .
H18 H 0.314335 0.649065 0.634772 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1900(4) 0.4978(3) 0.5556(2) 0.0175(6) Uani 1 1 d . . . . .
C20 C 0.0762(4) 0.4615(3) 0.6211(2) 0.0219(7) Uani 1 1 d . . . . .
H20 H 0.075296 0.505949 0.680325 0.026 Uiso 1 1 calc R U . . .
C21 C -0.0325(4) 0.3604(3) 0.5963(2) 0.0227(7) Uani 1 1 d . . . . .
H21 H -0.106345 0.334743 0.639297 0.027 Uiso 1 1 calc R U . . .
C22 C -0.0322(4) 0.2956(3) 0.5060(2) 0.0201(7) Uani 1 1 d . . . . .
H22 H -0.107994 0.227216 0.490026 0.024 Uiso 1 1 calc R U . . .
C23 C 0.1834(4) 0.4276(2) 0.4668(2) 0.0152(6) Uani 1 1 d . . . . .
C24 C 0.2963(4) 0.4611(2) 0.3974(2) 0.0159(6) Uani 1 1 d . . . . .
C25 C -0.2196(4) 0.2842(2) 0.1669(2) 0.0183(6) Uani 1 1 d . . . . .
C26 C -0.2559(4) 0.3513(3) 0.1022(2) 0.0186(7) Uani 1 1 d . . . . .
C27 C -0.3963(4) 0.3098(3) 0.0350(2) 0.0239(7) Uani 1 1 d . . . . .
H27 H -0.469450 0.242113 0.031769 0.029 Uiso 1 1 calc R U . . .
C28 C -0.4266(5) 0.3700(3) -0.0270(3) 0.0309(8) Uani 1 1 d . . . . .
H28 H -0.517727 0.341428 -0.073606 0.037 Uiso 1 1 calc R U . . .
C29 C -0.3219(5) 0.4718(3) -0.0198(2) 0.0308(8) Uani 1 1 d . . . . .
H29 H -0.342677 0.511595 -0.061794 0.037 Uiso 1 1 calc R U . . .
C30 C -0.1848(4) 0.5160(3) 0.0499(2) 0.0224(7) Uani 1 1 d . . . . .
C31 C -0.1490(4) 0.4545(3) 0.1094(2) 0.0185(6) Uani 1 1 d . . . . .
H31 H -0.054578 0.481911 0.153816 0.022 Uiso 1 1 calc R U . . .
C32 C 0.0323(5) 0.6715(3) 0.1324(3) 0.0336(9) Uani 1 1 d . . . . .
H32A H 0.087064 0.743159 0.127352 0.050 Uiso 1 1 calc R U . . .
H32B H -0.019717 0.673110 0.191479 0.050 Uiso 1 1 calc R U . . .
H32C H 0.114197 0.633395 0.131203 0.050 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
Cl1 O5' 1.375(5) . ?
Cl1 O7 1.393(5) . ?
Cl1 O8 1.405(5) . ?
Cl1 O6' 1.427(5) . ?
Cl1 O7' 1.433(6) . ?
Cl1 O5 1.443(4) . ?
Cl1 O8' 1.494(5) . ?
Cl1 O6 1.520(5) . ?
Mn1 O1 2.134(2) . ?
Mn1 O4 2.173(2) . ?
Mn1 N1 2.257(3) . ?
Mn1 N4 2.263(3) . ?
Mn1 N2 2.269(3) . ?
Mn1 N3 2.270(3) . ?
O1 C25 1.280(4) . ?
O2 C25 1.250(4) . ?
O3 C30 1.367(4) . ?
O3 C32 1.432(4) . ?
O4 H4A 0.9500 . ?
O4 H4B 0.9501 . ?
N1 C1 1.328(4) . ?
N1 C12 1.363(4) . ?
N2 C10 1.326(4) . ?
N2 C11 1.364(4) . ?
N3 C13 1.326(4) . ?
N3 C24 1.362(4) . ?
N4 C22 1.325(4) . ?
N4 C23 1.369(4) . ?
C1 C2 1.399(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.402(5) . ?
C3 H3 0.9300 . ?
C4 C12 1.408(4) . ?
C4 C5 1.441(5) . ?
C5 C6 1.349(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.442(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.402(5) . ?
C7 C11 1.407(4) . ?
C8 C9 1.377(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.403(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.444(4) . ?
C13 C14 1.398(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(5) . ?
C15 H15 0.9300 . ?
C16 C24 1.406(4) . ?
C16 C17 1.435(5) . ?
C17 C18 1.352(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.436(5) . ?
C18 H18 0.9300 . ?
C19 C23 1.404(4) . ?
C19 C20 1.412(5) . ?
C20 C21 1.366(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.399(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.439(4) . ?
C25 C26 1.506(4) . ?
C26 C27 1.393(4) . ?
C26 C31 1.398(5) . ?
C27 C28 1.388(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.396(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.390(4) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
O7 Cl1 O8 115.8(4) . . ?
O5' Cl1 O6' 116.4(4) . . ?
O5' Cl1 O7' 112.8(5) . . ?
O6' Cl1 O7' 107.4(4) . . ?
O7 Cl1 O5 111.1(3) . . ?
O8 Cl1 O5 112.1(4) . . ?
O5' Cl1 O8' 108.5(4) . . ?
O6' Cl1 O8' 106.6(4) . . ?
O7' Cl1 O8' 104.3(4) . . ?
O7 Cl1 O6 106.9(3) . . ?
O8 Cl1 O6 106.6(4) . . ?
O5 Cl1 O6 103.3(3) . . ?
O1 Mn1 O4 85.56(9) . . ?
O1 Mn1 N1 90.82(9) . . ?
O4 Mn1 N1 105.76(9) . . ?
O1 Mn1 N4 100.89(9) . . ?
O4 Mn1 N4 89.25(9) . . ?
N1 Mn1 N4 161.71(9) . . ?
O1 Mn1 N2 163.31(9) . . ?
O4 Mn1 N2 92.55(9) . . ?
N1 Mn1 N2 73.71(9) . . ?
N4 Mn1 N2 95.66(9) . . ?
O1 Mn1 N3 87.93(9) . . ?
O4 Mn1 N3 160.01(9) . . ?
N1 Mn1 N3 93.20(10) . . ?
N4 Mn1 N3 73.44(9) . . ?
N2 Mn1 N3 98.94(9) . . ?
C25 O1 Mn1 129.9(2) . . ?
C30 O3 C32 117.1(3) . . ?
Mn1 O4 H4A 102.1 . . ?
Mn1 O4 H4B 131.0 . . ?
H4A O4 H4B 109.7 . . ?
C1 N1 C12 118.2(3) . . ?
C1 N1 Mn1 126.4(2) . . ?
C12 N1 Mn1 115.3(2) . . ?
C10 N2 C11 117.6(3) . . ?
C10 N2 Mn1 127.0(2) . . ?
C11 N2 Mn1 115.2(2) . . ?
C13 N3 C24 117.9(3) . . ?
C13 N3 Mn1 126.8(2) . . ?
C24 N3 Mn1 114.9(2) . . ?
C22 N4 C23 118.0(3) . . ?
C22 N4 Mn1 126.5(2) . . ?
C23 N4 Mn1 114.93(19) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C12 117.7(3) . . ?
C3 C4 C5 122.9(3) . . ?
C12 C4 C5 119.4(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C11 117.5(3) . . ?
C8 C7 C6 122.8(3) . . ?
C11 C7 C6 119.6(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 123.4(3) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N2 C11 C7 123.0(3) . . ?
N2 C11 C12 117.5(3) . . ?
C7 C11 C12 119.5(3) . . ?
N1 C12 C4 122.4(3) . . ?
N1 C12 C11 118.1(3) . . ?
C4 C12 C11 119.6(3) . . ?
N3 C13 C14 123.2(3) . . ?
N3 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C24 C16 C15 117.5(3) . . ?
C24 C16 C17 119.3(3) . . ?
C15 C16 C17 123.1(3) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C23 C19 C20 117.7(3) . . ?
C23 C19 C18 119.4(3) . . ?
C20 C19 C18 122.9(3) . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N4 C22 C21 122.9(3) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N4 C23 C19 122.5(3) . . ?
N4 C23 C24 117.7(3) . . ?
C19 C23 C24 119.8(3) . . ?
N3 C24 C16 122.7(3) . . ?
N3 C24 C23 117.8(3) . . ?
C16 C24 C23 119.5(3) . . ?
O2 C25 O1 124.7(3) . . ?
O2 C25 C26 118.8(3) . . ?
O1 C25 C26 116.5(3) . . ?
C27 C26 C31 120.2(3) . . ?
C27 C26 C25 119.6(3) . . ?
C31 C26 C25 120.2(3) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
O3 C30 C31 124.7(3) . . ?
O3 C30 C29 115.8(3) . . ?
C31 C30 C29 119.6(3) . . ?
C30 C31 C26 119.6(3) . . ?
C30 C31 H31 120.2 . . ?
C26 C31 H31 120.2 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.092

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

data_Compound_7
_database_code_depnum_ccdc_archive 'CCDC 1507570'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H46 Mn2 N8 O6, 2(Cl O4)'
_chemical_formula_sum            'C64 H46 Cl2 Mn2 N8 O14'
_chemical_formula_weight         1331.87

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.8275(19)
_cell_length_b                   19.625(2)
_cell_length_c                   9.5828(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.929(4)
_cell_angle_gamma                90
_cell_volume                     2778.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9819
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      30.54

_exptl_crystal_description       plaque
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.632
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40561
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.1343
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.650
_diffrn_reflns_theta_max         30.583
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4379
_reflns_number_gt                4007
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+23.6954P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4379
_refine_ls_number_parameters     239
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1680
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.288
_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
Cl1 Cl 0.500000 0.20255(7) 0.500000 0.0336(3) Uani 1 2 d DS T P . .
O4 O 0.4601(3) 0.2654(2) 0.4540(6) 0.0317(12) Uani 0.5 1 d D . P A 1
O6 O 0.4128(3) 0.1922(4) 0.5417(6) 0.0415(15) Uani 0.5 1 d D . P A 1
O5 O 0.4361(4) 0.1468(3) 0.4739(8) 0.0512(19) Uani 0.5 1 d D . P A -1
O7 O 0.4896(4) 0.2127(4) 0.3467(4) 0.0479(17) Uani 0.5 1 d D . P A -1
Mn1 Mn 0.000000 0.08775(3) 0.000000 0.01064(14) Uani 1 2 d S T P . .
O1 O -0.06844(19) 0.000000 -0.1010(3) 0.0130(5) Uani 1 2 d S T P . .
O2 O -0.0919(2) 0.000000 -0.3356(3) 0.0186(6) Uani 1 2 d S T P . .
O3 O -0.4988(2) 0.000000 -0.1757(4) 0.0257(7) Uani 1 2 d S T P . .
N1 N 0.10087(16) 0.10668(12) -0.1596(3) 0.0138(4) Uani 1 1 d . . . . .
N2 N 0.11244(17) 0.15131(12) 0.1096(3) 0.0147(5) Uani 1 1 d . . . . .
C1 C 0.0939(2) 0.08731(16) -0.2929(3) 0.0175(5) Uani 1 1 d . . . . .
H1 H 0.039177 0.069074 -0.330344 0.021 Uiso 1 1 calc R U . . .
C2 C 0.1649(2) 0.09300(16) -0.3799(3) 0.0195(6) Uani 1 1 d . . . . .
H2 H 0.156451 0.080400 -0.473669 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2473(2) 0.11751(16) -0.3245(3) 0.0197(6) Uani 1 1 d . . . . .
H3 H 0.295384 0.121223 -0.380201 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2581(2) 0.13695(15) -0.1824(3) 0.0162(5) Uani 1 1 d . . . . .
C5 C 0.3430(2) 0.16078(17) -0.1155(4) 0.0206(6) Uani 1 1 d . . . . .
H5 H 0.393513 0.163670 -0.166522 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3496(2) 0.17891(17) 0.0208(4) 0.0209(6) Uani 1 1 d . . . . .
H6 H 0.405245 0.193046 0.063069 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2731(2) 0.17695(15) 0.1020(3) 0.0174(6) Uani 1 1 d . . . . .
C8 C 0.2765(2) 0.19685(16) 0.2432(3) 0.0205(6) Uani 1 1 d . . . . .
H8 H 0.330875 0.211188 0.289451 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1994(2) 0.19509(16) 0.3127(3) 0.0213(6) Uani 1 1 d . . . . .
H9 H 0.201047 0.208942 0.405729 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1181(2) 0.17219(15) 0.2422(3) 0.0180(6) Uani 1 1 d . . . . .
H10 H 0.066157 0.171595 0.290097 0.022 Uiso 1 1 calc R U . . .
C11 C 0.18829(19) 0.15404(14) 0.0389(3) 0.0137(5) Uani 1 1 d . . . . .
C12 C 0.18174(19) 0.13244(14) -0.1046(3) 0.0128(5) Uani 1 1 d . . . . .
C13 C -0.1212(3) 0.000000 -0.2182(4) 0.0124(7) Uani 1 2 d S T P . .
C14 C -0.2209(3) 0.000000 -0.2063(4) 0.0124(7) Uani 1 2 d S T P . .
C15 C -0.2578(3) 0.000000 -0.0773(4) 0.0131(7) Uani 1 2 d S T P . .
H15 H -0.219387 0.000000 0.004720 0.016 Uiso 1 2 calc R U P . .
C16 C -0.3510(3) 0.000000 -0.0692(4) 0.0163(8) Uani 1 2 d S T P . .
H16 H -0.374879 0.000000 0.017435 0.020 Uiso 1 2 calc R U P . .
C17 C -0.4086(3) 0.000000 -0.1934(5) 0.0178(8) Uani 1 2 d S T P . .
C18 C -0.3733(3) 0.000000 -0.3224(5) 0.0214(9) Uani 1 2 d S T P . .
H18 H -0.411595 0.000000 -0.404523 0.026 Uiso 1 2 calc R U P . .
C19 C -0.2798(3) 0.000000 -0.3280(4) 0.0178(8) Uani 1 2 d S T P . .
H19 H -0.256102 0.000000 -0.414696 0.021 Uiso 1 2 calc R U P . .
C20 C -0.5593(3) 0.000000 -0.2991(5) 0.0262(10) Uani 1 2 d S T P . .
H20A H -0.620591 0.000000 -0.273734 0.039 Uiso 1 2 calc R U P . .
H20B H -0.549161 0.039941 -0.353380 0.039 Uiso 0.5 1 calc R U P . .
H20C H -0.549161 -0.039941 -0.353380 0.039 Uiso 0.5 1 calc R U P . .


_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
Cl1 O6 1.401(4) . ?
Cl1 O6 1.401(4) 2_656 ?
Cl1 O4 1.421(4) 2_656 ?
Cl1 O4 1.421(3) . ?
Cl1 O5 1.454(4) . ?
Cl1 O5 1.454(4) 2_656 ?
Cl1 O7 1.477(4) 2_656 ?
Cl1 O7 1.477(4) . ?
O4 O4 1.414(10) 2_656 ?
O4 O7 1.547(8) . ?
O6 O5 1.171(9) . ?
Mn1 O1 2.1824(18) . ?
Mn1 O1 2.1824(18) 5 ?
Mn1 N1 2.260(2) . ?
Mn1 N1 2.260(2) 2 ?
Mn1 N2 2.267(2) . ?
Mn1 N2 2.267(2) 2 ?
O1 C13 1.312(5) . ?
O2 C13 1.240(5) . ?
O3 C17 1.362(5) . ?
O3 C20 1.422(6) . ?
N1 C1 1.328(4) . ?
N1 C12 1.365(4) . ?
N2 C10 1.331(4) . ?
N2 C11 1.363(4) . ?
C1 C2 1.403(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.410(4) . ?
C3 H3 0.9300 . ?
C4 C12 1.410(4) . ?
C4 C5 1.441(4) . ?
C5 C6 1.350(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.429(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(4) . ?
C7 C11 1.421(4) . ?
C8 C9 1.371(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.434(4) . ?
C13 C14 1.492(5) . ?
C14 C15 1.394(6) . ?
C14 C19 1.395(5) . ?
C15 C16 1.392(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(6) . ?
C18 C19 1.391(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
O6 Cl1 O6 163.3(6) . 2_656 ?
O6 Cl1 O4 114.0(4) . 2_656 ?
O6 Cl1 O4 81.0(4) 2_656 2_656 ?
O6 Cl1 O4 81.0(4) . . ?
O6 Cl1 O4 114.0(4) 2_656 . ?
O4 Cl1 O4 59.7(4) 2_656 . ?
O6 Cl1 O5 48.4(4) . . ?
O6 Cl1 O5 116.5(5) 2_656 . ?
O4 Cl1 O5 162.4(4) 2_656 . ?
O4 Cl1 O5 110.5(3) . . ?
O6 Cl1 O5 116.5(5) . 2_656 ?
O6 Cl1 O5 48.4(4) 2_656 2_656 ?
O4 Cl1 O5 110.5(3) 2_656 2_656 ?
O4 Cl1 O5 162.4(4) . 2_656 ?
O5 Cl1 O5 82.5(6) . 2_656 ?
O6 Cl1 O7 75.9(4) . 2_656 ?
O6 Cl1 O7 106.4(3) 2_656 2_656 ?
O4 Cl1 O7 64.5(3) 2_656 2_656 ?
O4 Cl1 O7 101.3(4) . 2_656 ?
O5 Cl1 O7 106.4(3) . 2_656 ?
O5 Cl1 O7 85.4(4) 2_656 2_656 ?
O6 Cl1 O7 106.4(3) . . ?
O6 Cl1 O7 75.9(4) 2_656 . ?
O4 Cl1 O7 101.3(4) 2_656 . ?
O4 Cl1 O7 64.5(3) . . ?
O5 Cl1 O7 85.4(4) . . ?
O5 Cl1 O7 106.4(3) 2_656 . ?
O7 Cl1 O7 164.5(6) 2_656 . ?
O4 O4 Cl1 60.2(2) 2_656 . ?
O4 O4 O7 98.3(4) 2_656 . ?
Cl1 O4 O7 59.5(2) . . ?
O5 O6 Cl1 68.2(3) . . ?
O6 O5 Cl1 63.4(2) . . ?
Cl1 O7 O4 56.0(2) . . ?
O1 Mn1 O1 75.80(12) . 5 ?
O1 Mn1 N1 98.00(10) . . ?
O1 Mn1 N1 96.90(10) 5 . ?
O1 Mn1 N1 96.90(10) . 2 ?
O1 Mn1 N1 98.00(10) 5 2 ?
N1 Mn1 N1 161.08(13) . 2 ?
O1 Mn1 N2 159.25(9) . . ?
O1 Mn1 N2 86.17(9) 5 . ?
N1 Mn1 N2 73.74(9) . . ?
N1 Mn1 N2 95.69(9) 2 . ?
O1 Mn1 N2 86.17(9) . 2 ?
O1 Mn1 N2 159.25(9) 5 2 ?
N1 Mn1 N2 95.69(9) . 2 ?
N1 Mn1 N2 73.74(9) 2 2 ?
N2 Mn1 N2 113.23(13) . 2 ?
C13 O1 Mn1 126.84(7) . . ?
C13 O1 Mn1 126.84(7) . 5 ?
Mn1 O1 Mn1 104.20(12) . 5 ?
C17 O3 C20 116.9(4) . . ?
C1 N1 C12 118.1(3) . . ?
C1 N1 Mn1 127.0(2) . . ?
C12 N1 Mn1 114.23(18) . . ?
C10 N2 C11 118.4(3) . . ?
C10 N2 Mn1 126.6(2) . . ?
C11 N2 Mn1 113.36(18) . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C12 117.6(3) . . ?
C3 C4 C5 122.6(3) . . ?
C12 C4 C5 119.7(3) . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C11 117.0(3) . . ?
C8 C7 C6 123.6(3) . . ?
C11 C7 C6 119.4(3) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 122.6(3) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N2 C11 C7 122.6(3) . . ?
N2 C11 C12 118.3(3) . . ?
C7 C11 C12 119.1(3) . . ?
N1 C12 C4 122.5(3) . . ?
N1 C12 C11 117.7(2) . . ?
C4 C12 C11 119.8(3) . . ?
O2 C13 O1 123.2(4) . . ?
O2 C13 C14 119.7(3) . . ?
O1 C13 C14 117.1(4) . . ?
C15 C14 C19 118.4(4) . . ?
C15 C14 C13 122.3(3) . . ?
C19 C14 C13 119.3(4) . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.2(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
O3 C17 C18 124.2(4) . . ?
O3 C17 C16 115.3(4) . . ?
C18 C17 C16 120.5(4) . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C14 121.5(4) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         1.763
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_Compound_12
_database_code_depnum_ccdc_archive 'CCDC 1507573'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H58 Mn3 N4 O18, 2(C2 H3 N)'
_chemical_formula_sum            'C72 H64 Mn3 N6 O18'
_chemical_formula_weight         1466.11

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.201(10)
_cell_length_b                   11.519(7)
_cell_length_c                   14.455(10)
_cell_angle_alpha                71.58(4)
_cell_angle_beta                 71.09(4)
_cell_angle_gamma                74.74(5)
_cell_volume                     1647(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    314
_cell_measurement_theta_min      3
_cell_measurement_theta_max      31

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             757
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.645
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16548
_diffrn_reflns_av_unetI/netI     0.1457
_diffrn_reflns_av_R_equivalents  0.1089
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.539
_diffrn_reflns_theta_max         32.411
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measured_fraction_theta_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_point_group_measured_fraction_full 0.933
_reflns_number_total             9765
_reflns_number_gt                4895
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'MARXDS (Claudio Klein, 2005)'
_computing_cell_refinement       'AUTOMAR (Claudio Klein, 2007)'
_computing_data_reduction        'MARSCALE (Claudio Klein, 2007)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_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)+(0.0838P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9765
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1628
_refine_ls_R_factor_gt           0.0859
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.1881
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.73631(6) 0.64484(6) 0.01843(5) 0.03266(17) Uani 1 1 d . . . . .
Mn2 Mn 0.500000 0.500000 0.000000 0.0311(2) Uani 1 2 d S . P . .
O1 O 0.6253(3) 0.6442(3) -0.0864(2) 0.0320(6) Uani 1 1 d . . . . .
O2 O 0.8315(3) 0.6600(3) -0.1529(2) 0.0370(7) Uani 1 1 d . . . . .
O3 O 0.8136(3) 0.4541(3) 0.0547(2) 0.0353(6) Uani 1 1 d . . . . .
O4 O 0.6509(3) 0.3669(3) 0.0648(2) 0.0361(7) Uani 1 1 d . . . . .
O5 O 0.5950(3) 0.6378(3) 0.1559(3) 0.0413(7) Uani 1 1 d . . . . .
O6 O 0.4350(3) 0.5847(3) 0.1244(2) 0.0388(7) Uani 1 1 d . . . . .
O13 O 0.6570(3) 0.7302(3) -0.5504(2) 0.0407(7) Uani 1 1 d . . . . .
O14 O 0.9471(3) -0.0599(3) 0.3619(3) 0.0454(8) Uani 1 1 d . . . . .
O15 O 0.1622(3) 0.6165(3) 0.5742(3) 0.0472(8) Uani 1 1 d . . . . .
N1 N 0.7146(3) 0.8574(3) -0.0264(3) 0.0359(8) Uani 1 1 d . . . . .
N2 N 0.8748(3) 0.6943(3) 0.0775(3) 0.0331(7) Uani 1 1 d . . . . .
C1 C 0.6397(4) 0.9354(4) -0.0842(4) 0.0379(9) Uani 1 1 d . . . . .
H1 H 0.598531 0.901500 -0.113220 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6199(4) 1.0634(4) -0.1033(4) 0.0399(10) Uani 1 1 d . . . . .
H2 H 0.569875 1.114291 -0.146156 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6770(4) 1.1136(4) -0.0564(4) 0.0396(10) Uani 1 1 d . . . . .
H3 H 0.661554 1.198964 -0.063853 0.048 Uiso 1 1 calc R U . . .
C4 C 0.7590(4) 1.0331(4) 0.0029(3) 0.0371(9) Uani 1 1 d . . . . .
H4 H 0.800928 1.064796 0.032884 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7760(4) 0.9038(4) 0.0157(3) 0.0343(9) Uani 1 1 d . . . . .
C6 C 0.8677(4) 0.8132(4) 0.0714(3) 0.0325(8) Uani 1 1 d . . . . .
C7 C 0.9408(4) 0.8506(4) 0.1143(4) 0.0387(10) Uani 1 1 d . . . . .
H7 H 0.932833 0.934267 0.110652 0.046 Uiso 1 1 calc R U . . .
C8 C 1.0276(4) 0.7590(5) 0.1636(4) 0.0405(10) Uani 1 1 d . . . . .
H8 H 1.079225 0.781343 0.191839 0.049 Uiso 1 1 calc R U . . .
C9 C 1.0342(4) 0.6360(4) 0.1689(4) 0.0380(9) Uani 1 1 d . . . . .
H9 H 1.088850 0.573191 0.201996 0.046 Uiso 1 1 calc R U . . .
C10 C 0.9562(4) 0.6083(4) 0.1229(3) 0.0343(9) Uani 1 1 d . . . . .
H10 H 0.962014 0.525684 0.124400 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7242(3) 0.6589(4) -0.1641(3) 0.0289(8) Uani 1 1 d . . . . .
C22 C 0.7102(4) 0.6782(4) -0.2663(3) 0.0346(9) Uani 1 1 d . . . . .
C23 C 0.8151(4) 0.6891(4) -0.3504(3) 0.0340(9) Uani 1 1 d . . . . .
H23 H 0.895174 0.685307 -0.342195 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8027(4) 0.7058(4) -0.4476(4) 0.0407(10) Uani 1 1 d . . . . .
H24 H 0.873793 0.712185 -0.503207 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6810(4) 0.7126(4) -0.4596(3) 0.0377(9) Uani 1 1 d . . . . .
C26 C 0.5737(4) 0.7082(4) -0.3760(3) 0.0384(10) Uani 1 1 d . . . . .
H26 H 0.492309 0.718269 -0.384301 0.046 Uiso 1 1 calc R U . . .
C27 C 0.5897(4) 0.6885(4) -0.2804(3) 0.0342(9) Uani 1 1 d . . . . .
H27 H 0.518699 0.682015 -0.224664 0.041 Uiso 1 1 calc R U . . .
C28 C 0.7670(5) 0.7124(5) -0.6349(4) 0.0447(11) Uani 1 1 d . . . . .
H28A H 0.738469 0.727195 -0.694122 0.067 Uiso 1 1 calc R U . . .
H28B H 0.822492 0.769440 -0.646847 0.067 Uiso 1 1 calc R U . . .
H28C H 0.812944 0.628628 -0.619556 0.067 Uiso 1 1 calc R U . . .
C29 C 0.7536(4) 0.3635(4) 0.0835(3) 0.0328(8) Uani 1 1 d . . . . .
C30 C 0.8111(4) 0.2461(4) 0.1495(3) 0.0300(8) Uani 1 1 d . . . . .
C31 C 0.7378(4) 0.1526(4) 0.2095(3) 0.0359(9) Uani 1 1 d . . . . .
H31 H 0.656593 0.158535 0.202567 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7861(4) 0.0522(4) 0.2786(4) 0.0411(10) Uani 1 1 d . . . . .
H32 H 0.736763 -0.008441 0.317977 0.049 Uiso 1 1 calc R U . . .
C33 C 0.9091(4) 0.0411(4) 0.2896(4) 0.0374(9) Uani 1 1 d . . . . .
C34 C 0.9850(4) 0.1287(4) 0.2279(4) 0.0408(10) Uani 1 1 d . . . . .
H34 H 1.068500 0.119432 0.231595 0.049 Uiso 1 1 calc R U . . .
C35 C 0.9336(4) 0.2316(4) 0.1599(3) 0.0357(9) Uani 1 1 d . . . . .
H35 H 0.983275 0.292020 0.120514 0.043 Uiso 1 1 calc R U . . .
C36 C 1.0676(5) -0.0688(5) 0.3781(4) 0.0502(12) Uani 1 1 d . . . . .
H36A H 1.083652 -0.142561 0.430020 0.075 Uiso 1 1 calc R U . . .
H36B H 1.133740 -0.072659 0.316622 0.075 Uiso 1 1 calc R U . . .
H36C H 1.067192 0.002872 0.398690 0.075 Uiso 1 1 calc R U . . .
C37 C 0.4817(4) 0.6121(4) 0.1819(3) 0.0327(8) Uani 1 1 d . . . . .
C38 C 0.4018(4) 0.6183(4) 0.2853(3) 0.0291(8) Uani 1 1 d . . . . .
C39 C 0.2733(4) 0.6062(4) 0.3128(3) 0.0373(9) Uani 1 1 d . . . . .
H39 H 0.238882 0.597432 0.265336 0.045 Uiso 1 1 calc R U . . .
C40 C 0.1959(4) 0.6069(5) 0.4096(4) 0.0411(10) Uani 1 1 d . . . . .
H40 H 0.110343 0.598974 0.426830 0.049 Uiso 1 1 calc R U . . .
C41 C 0.2476(4) 0.6196(4) 0.4806(3) 0.0354(9) Uani 1 1 d . . . . .
C42 C 0.3744(4) 0.6329(4) 0.4535(3) 0.0327(8) Uani 1 1 d . . . . .
H42 H 0.409736 0.639843 0.501102 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4493(4) 0.6360(5) 0.3553(4) 0.0404(10) Uani 1 1 d . . . . .
H43 H 0.532907 0.650164 0.336771 0.048 Uiso 1 1 calc R U . . .
C44 C 0.2112(5) 0.6201(5) 0.6529(4) 0.0510(12) Uani 1 1 d . . . . .
H44A H 0.143461 0.617442 0.714273 0.077 Uiso 1 1 calc R U . . .
H44B H 0.278482 0.549820 0.663272 0.077 Uiso 1 1 calc R U . . .
H44C H 0.244448 0.695446 0.634072 0.077 Uiso 1 1 calc R U . . .
N1W N 0.4752(5) 0.0418(5) 0.7336(4) 0.0652(14) Uani 1 1 d . . . . .
C1W C 0.5462(6) 0.0402(6) 0.6578(5) 0.0576(14) Uani 1 1 d . . . . .
C11W C 0.6341(6) 0.0392(6) 0.5568(5) 0.0678(17) Uani 1 1 d . . . . .
H11A H 0.614467 -0.017661 0.529946 0.102 Uiso 0.25(8) 1 calc R U P . .
H11B H 0.720970 0.013420 0.562132 0.102 Uiso 0.25(8) 1 calc R U P . .
H11C H 0.624311 0.121242 0.512725 0.102 Uiso 0.25(8) 1 calc R U P . .
H11D H 0.692032 0.095662 0.539923 0.102 Uiso 0.75(8) 1 calc R U P . .
H11E H 0.585528 0.064581 0.507737 0.102 Uiso 0.75(8) 1 calc R U P . .
H11F H 0.682188 -0.043242 0.557144 0.102 Uiso 0.75(8) 1 calc R U P . .


_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 O5 2.095(4) . ?
Mn1 O3 2.101(3) . ?
Mn1 O1 2.253(3) . ?
Mn1 N2 2.256(4) . ?
Mn1 N1 2.293(4) . ?
Mn1 O2 2.327(4) . ?
Mn1 C21 2.638(4) . ?
Mn2 O6 2.144(3) 2_665 ?
Mn2 O6 2.144(3) . ?
Mn2 O4 2.200(3) 2_665 ?
Mn2 O4 2.200(3) . ?
Mn2 O1 2.251(3) . ?
Mn2 O1 2.251(3) 2_665 ?
O1 C21 1.300(5) . ?
O2 C21 1.268(5) . ?
O3 C29 1.276(5) . ?
O4 C29 1.253(5) . ?
O5 C37 1.287(5) . ?
O6 C37 1.266(5) . ?
O13 C25 1.366(5) . ?
O13 C28 1.449(6) . ?
O14 C33 1.374(5) . ?
O14 C36 1.415(6) . ?
O15 C41 1.377(6) . ?
O15 C44 1.430(6) . ?
N1 C1 1.339(5) . ?
N1 C5 1.341(5) . ?
N2 C10 1.321(5) . ?
N2 C6 1.327(6) . ?
C1 C2 1.381(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.413(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.410(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.495(6) . ?
C6 C7 1.386(6) . ?
C7 C8 1.415(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C21 C22 1.477(6) . ?
C22 C23 1.389(6) . ?
C22 C27 1.400(6) . ?
C23 C24 1.404(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.408(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.400(6) . ?
C26 C27 1.390(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.509(6) . ?
C30 C35 1.390(6) . ?
C30 C31 1.415(6) . ?
C31 C32 1.385(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.406(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(7) . ?
C34 C35 1.405(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.486(6) . ?
C38 C43 1.373(6) . ?
C38 C39 1.396(6) . ?
C39 C40 1.388(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.392(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.382(6) . ?
C42 C43 1.390(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
N1W C1W 1.128(8) . ?
C1W C11W 1.474(9) . ?
C11W H11A 0.9600 . ?
C11W H11B 0.9600 . ?
C11W H11C 0.9600 . ?
C11W H11D 0.9600 . ?
C11W H11E 0.9600 . ?
C11W H11F 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
O5 Mn1 O3 94.66(14) . . ?
O5 Mn1 O1 102.26(13) . . ?
O3 Mn1 O1 98.78(12) . . ?
O5 Mn1 N2 92.17(14) . . ?
O3 Mn1 N2 92.70(13) . . ?
O1 Mn1 N2 160.68(12) . . ?
O5 Mn1 N1 94.61(14) . . ?
O3 Mn1 N1 162.57(12) . . ?
O1 Mn1 N1 93.62(12) . . ?
N2 Mn1 N1 72.23(13) . . ?
O5 Mn1 O2 160.29(12) . . ?
O3 Mn1 O2 91.19(13) . . ?
O1 Mn1 O2 58.19(12) . . ?
N2 Mn1 O2 106.36(13) . . ?
N1 Mn1 O2 84.97(13) . . ?
O5 Mn1 C21 131.63(13) . . ?
O3 Mn1 C21 96.70(13) . . ?
O1 Mn1 C21 29.50(11) . . ?
N2 Mn1 C21 133.82(13) . . ?
N1 Mn1 C21 88.08(13) . . ?
O2 Mn1 C21 28.72(11) . . ?
O6 Mn2 O6 180.0 2_665 . ?
O6 Mn2 O4 91.63(13) 2_665 2_665 ?
O6 Mn2 O4 88.37(13) . 2_665 ?
O6 Mn2 O4 88.37(13) 2_665 . ?
O6 Mn2 O4 91.63(13) . . ?
O4 Mn2 O4 180.0 2_665 . ?
O6 Mn2 O1 90.76(12) 2_665 . ?
O6 Mn2 O1 89.24(12) . . ?
O4 Mn2 O1 86.14(12) 2_665 . ?
O4 Mn2 O1 93.86(12) . . ?
O6 Mn2 O1 89.24(12) 2_665 2_665 ?
O6 Mn2 O1 90.76(12) . 2_665 ?
O4 Mn2 O1 93.86(12) 2_665 2_665 ?
O4 Mn2 O1 86.14(12) . 2_665 ?
O1 Mn2 O1 180.0 . 2_665 ?
C21 O1 Mn2 137.9(3) . . ?
C21 O1 Mn1 91.9(2) . . ?
Mn2 O1 Mn1 105.91(13) . . ?
C21 O2 Mn1 89.4(2) . . ?
C29 O3 Mn1 127.2(3) . . ?
C29 O4 Mn2 140.6(3) . . ?
C37 O5 Mn1 129.7(3) . . ?
C37 O6 Mn2 138.7(3) . . ?
C25 O13 C28 117.0(4) . . ?
C33 O14 C36 117.1(4) . . ?
C41 O15 C44 116.9(4) . . ?
C1 N1 C5 119.3(4) . . ?
C1 N1 Mn1 124.9(3) . . ?
C5 N1 Mn1 115.5(3) . . ?
C10 N2 C6 119.7(4) . . ?
C10 N2 Mn1 121.9(3) . . ?
C6 N2 Mn1 118.3(3) . . ?
N1 C1 C2 123.8(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 117.9(4) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 120.9(4) . . ?
N1 C5 C6 117.0(4) . . ?
C4 C5 C6 122.0(4) . . ?
N2 C6 C7 122.0(4) . . ?
N2 C6 C5 115.8(4) . . ?
C7 C6 C5 122.3(4) . . ?
C6 C7 C8 118.6(4) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 118.1(4) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 122.9(4) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
O2 C21 O1 120.4(4) . . ?
O2 C21 C22 119.9(4) . . ?
O1 C21 C22 119.7(4) . . ?
O2 C21 Mn1 61.9(2) . . ?
O1 C21 Mn1 58.6(2) . . ?
C22 C21 Mn1 174.8(3) . . ?
C23 C22 C27 118.6(4) . . ?
C23 C22 C21 121.1(4) . . ?
C27 C22 C21 120.3(4) . . ?
C22 C23 C24 121.3(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 119.1(4) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
O13 C25 C26 115.7(4) . . ?
O13 C25 C24 124.2(4) . . ?
C26 C25 C24 120.0(4) . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C22 121.4(4) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
O13 C28 H28A 109.5 . . ?
O13 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O13 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 O3 125.5(4) . . ?
O4 C29 C30 119.1(4) . . ?
O3 C29 C30 115.4(3) . . ?
C35 C30 C31 117.9(4) . . ?
C35 C30 C29 120.9(4) . . ?
C31 C30 C29 120.9(4) . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.5(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
O14 C33 C34 123.9(4) . . ?
O14 C33 C32 116.3(4) . . ?
C34 C33 C32 119.8(4) . . ?
C33 C34 C35 118.9(4) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C30 C35 C34 122.1(4) . . ?
C30 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
O14 C36 H36A 109.5 . . ?
O14 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O14 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C37 O5 124.0(4) . . ?
O6 C37 C38 119.0(4) . . ?
O5 C37 C38 116.9(4) . . ?
C43 C38 C39 118.4(4) . . ?
C43 C38 C37 122.5(4) . . ?
C39 C38 C37 119.1(4) . . ?
C40 C39 C38 121.3(4) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 119.3(4) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
O15 C41 C42 126.6(4) . . ?
O15 C41 C40 113.8(4) . . ?
C42 C41 C40 119.6(4) . . ?
C41 C42 C43 120.3(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C38 C43 C42 120.9(4) . . ?
C38 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
O15 C44 H44A 109.5 . . ?
O15 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O15 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1W C1W C11W 177.5(6) . . ?
C1W C11W H11A 109.5 . . ?
C1W C11W H11B 109.5 . . ?
H11A C11W H11B 109.5 . . ?
C1W C11W H11C 109.5 . . ?
H11A C11W H11C 109.5 . . ?
H11B C11W H11C 109.5 . . ?
C1W C11W H11D 109.5 . . ?
H11A C11W H11D 141.1 . . ?
H11B C11W H11D 56.3 . . ?
H11C C11W H11D 56.3 . . ?
C1W C11W H11E 109.5 . . ?
H11A C11W H11E 56.3 . . ?
H11B C11W H11E 141.1 . . ?
H11C C11W H11E 56.3 . . ?
H11D C11W H11E 109.5 . . ?
C1W C11W H11F 109.5 . . ?
H11A C11W H11F 56.3 . . ?
H11B C11W H11F 56.3 . . ?
H11C C11W H11F 141.1 . . ?
H11D C11W H11F 109.5 . . ?
H11E C11W H11F 109.5 . . ?

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 1507569'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H46 Mn2 N8 O6, 2(Cl O4)'
_chemical_formula_sum            'C64 H46 Cl2 Mn2 N8 O14'
_chemical_formula_weight         1331.87

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5795(16)
_cell_length_b                   12.309(2)
_cell_length_c                   13.644(3)
_cell_angle_alpha                64.358(7)
_cell_angle_beta                 84.369(7)
_cell_angle_gamma                84.183(7)
_cell_volume                     1440.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      32.13

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             682
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84058
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         32.213
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10146
_reflns_number_gt                8246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+1.6998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10146
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.48787(3) 0.15494(2) 0.42415(2) 0.01283(6) Uani 1 1 d . . . . .
O1 O 0.60564(13) -0.00805(11) 0.43289(10) 0.0164(2) Uani 1 1 d . . . . .
O2 O 0.83517(14) -0.01412(13) 0.38656(12) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.64826(15) 0.20683(13) 0.50460(12) 0.0158(3) Uani 1 1 d . . . . .
N2 N 0.37360(15) 0.28545(13) 0.48488(12) 0.0151(3) Uani 1 1 d . . . . .
N3 N 0.58536(15) 0.26177(13) 0.25551(12) 0.0164(3) Uani 1 1 d . . . . .
N4 N 0.32371(15) 0.17823(13) 0.30739(12) 0.0157(3) Uani 1 1 d . . . . .
C1 C 0.78287(18) 0.16699(16) 0.51423(15) 0.0188(3) Uani 1 1 d . . . . .
H1 H 0.819210 0.119275 0.479123 0.023 Uiso 1 1 calc R U . . .
C2 C 0.87240(19) 0.19387(18) 0.57511(16) 0.0227(4) Uani 1 1 d . . . . .
H2 H 0.965966 0.164307 0.580114 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8201(2) 0.26423(18) 0.62708(16) 0.0231(4) Uani 1 1 d . . . . .
H3 H 0.878114 0.282752 0.667799 0.028 Uiso 1 1 calc R U . . .
C4 C 0.67842(19) 0.30832(16) 0.61856(14) 0.0184(3) Uani 1 1 d . . . . .
C5 C 0.6157(2) 0.38164(18) 0.67146(15) 0.0232(4) Uani 1 1 d . . . . .
H5 H 0.670489 0.403961 0.711491 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4779(2) 0.41843(17) 0.66359(16) 0.0236(4) Uani 1 1 d . . . . .
H6 H 0.439049 0.465360 0.698828 0.028 Uiso 1 1 calc R U . . .
C7 C 0.39034(19) 0.38654(16) 0.60198(15) 0.0186(3) Uani 1 1 d . . . . .
C8 C 0.2463(2) 0.42158(17) 0.59296(16) 0.0226(4) Uani 1 1 d . . . . .
H8 H 0.202651 0.466252 0.628937 0.027 Uiso 1 1 calc R U . . .
C9 C 0.17041(19) 0.38914(17) 0.53037(16) 0.0220(3) Uani 1 1 d . . . . .
H9 H 0.074979 0.411856 0.523544 0.026 Uiso 1 1 calc R U . . .
C10 C 0.23806(18) 0.32159(15) 0.47699(15) 0.0183(3) Uani 1 1 d . . . . .
H10 H 0.185782 0.301192 0.434182 0.022 Uiso 1 1 calc R U . . .
C11 C 0.44946(17) 0.31731(15) 0.54673(13) 0.0150(3) Uani 1 1 d . . . . .
C12 C 0.59603(17) 0.27684(15) 0.55602(13) 0.0148(3) Uani 1 1 d . . . . .
C13 C 0.71445(19) 0.30151(17) 0.22980(15) 0.0211(3) Uani 1 1 d . . . . .
H13 H 0.769460 0.291376 0.286016 0.025 Uiso 1 1 calc R U . . .
C14 C 0.7713(2) 0.3576(2) 0.12271(17) 0.0280(4) Uani 1 1 d . . . . .
H14 H 0.862471 0.382605 0.108523 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6904(2) 0.3751(2) 0.03896(17) 0.0325(5) Uani 1 1 d . . . . .
H15 H 0.725903 0.412918 -0.032875 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5530(2) 0.33531(19) 0.06249(15) 0.0253(4) Uani 1 1 d . . . . .
C17 C 0.4617(3) 0.3531(2) -0.02104(17) 0.0357(5) Uani 1 1 d . . . . .
H17 H 0.493505 0.391218 -0.093786 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3296(2) 0.3152(2) 0.00459(17) 0.0318(5) Uani 1 1 d . . . . .
H18 H 0.271234 0.328677 -0.050738 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2787(2) 0.25447(18) 0.11586(15) 0.0215(3) Uani 1 1 d . . . . .
C20 C 0.1433(2) 0.2108(2) 0.14622(17) 0.0266(4) Uani 1 1 d . . . . .
H20 H 0.082605 0.221439 0.093146 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1017(2) 0.15256(19) 0.25422(17) 0.0255(4) Uani 1 1 d . . . . .
H21 H 0.012928 0.122748 0.275297 0.031 Uiso 1 1 calc R U . . .
C22 C 0.19491(18) 0.13846(17) 0.33279(16) 0.0198(3) Uani 1 1 d . . . . .
H22 H 0.165318 0.099534 0.405975 0.024 Uiso 1 1 calc R U . . .
C23 C 0.36529(18) 0.23597(15) 0.20001(14) 0.0159(3) Uani 1 1 d . . . . .
C24 C 0.50502(18) 0.27853(16) 0.17264(14) 0.0173(3) Uani 1 1 d . . . . .
C25 C 0.71302(18) -0.02048(15) 0.37066(14) 0.0159(3) Uani 1 1 d . . . . .
C26 C 0.67970(19) -0.04577(16) 0.27750(14) 0.0190(3) Uani 1 1 d . . . . .
C27 C 0.7907(2) -0.0764(2) 0.21767(17) 0.0294(4) Uani 1 1 d . . . . .
H27 H 0.883286 -0.080060 0.234568 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7595(3) -0.1013(3) 0.1321(2) 0.0427(6) Uani 1 1 d . . . . .
H28 H 0.832051 -0.120495 0.090549 0.051 Uiso 0.25 1 calc R U P A 2
C29 C 0.6209(3) -0.0978(3) 0.1083(2) 0.0469(7) Uani 1 1 d . . . . .
H29 H 0.601291 -0.115183 0.051354 0.056 Uiso 1 1 calc R U . . .
C30 C 0.5130(3) -0.0688(2) 0.16821(19) 0.0351(5) Uani 1 1 d . . . . .
H30 H 0.420378 -0.067261 0.152277 0.042 Uiso 0.75 1 calc R U P B 1
C31 C 0.5416(2) -0.04175(17) 0.25280(15) 0.0223(3) Uani 1 1 d . . . . .
H31 H 0.468318 -0.020981 0.292789 0.027 Uiso 1 1 calc R U . . .
O3 O 0.8576(3) -0.1240(2) 0.06230(19) 0.0419(6) Uani 0.75 1 d . . P C 1
C32 C 1.0018(4) -0.1438(4) 0.0911(3) 0.0483(9) Uani 0.75 1 d . . P C 1
H32A H 1.060819 -0.158715 0.036544 0.073 Uiso 0.75 1 calc R U P C 1
H32B H 1.030076 -0.073497 0.095569 0.073 Uiso 0.75 1 calc R U P C 1
H32C H 1.010688 -0.212236 0.160290 0.073 Uiso 0.75 1 calc R U P C 1
O3' O 0.3794(7) -0.0807(6) 0.1513(5) 0.0360(15) Uani 0.25 1 d . . P D 2
C32' C 0.3477(14) -0.1423(10) 0.0875(8) 0.047(3) Uani 0.25 1 d . . P D 2
H32D H 0.247657 -0.140857 0.085277 0.071 Uiso 0.25 1 calc R U P D 2
H32E H 0.388742 -0.102326 0.014728 0.071 Uiso 0.25 1 calc R U P D 2
H32F H 0.385695 -0.224466 0.120080 0.071 Uiso 0.25 1 calc R U P D 2
Cl1 Cl 0.05379(5) 0.49801(5) 0.22591(4) 0.02534(10) Uani 1 1 d . . . . .
O4 O 0.0012(2) 0.5503(2) 0.11982(17) 0.0542(6) Uani 1 1 d . . . . .
O5 O 0.0452(2) 0.5836(2) 0.2720(2) 0.0723(8) Uani 1 1 d . . . . .
O6 O 0.19976(16) 0.45923(16) 0.21950(13) 0.0348(4) Uani 1 1 d . . . . .
O7 O -0.02564(18) 0.39772(18) 0.29884(15) 0.0396(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1617(12) . ?
Mn1 O1 2.1931(13) 2_656 ?
Mn1 N2 2.2545(14) . ?
Mn1 N4 2.2579(15) . ?
Mn1 N3 2.2592(15) . ?
Mn1 N1 2.2605(15) . ?
O1 C25 1.3082(19) . ?
O2 C25 1.227(2) . ?
N1 C1 1.330(2) . ?
N1 C12 1.361(2) . ?
N2 C10 1.328(2) . ?
N2 C11 1.363(2) . ?
N3 C13 1.334(2) . ?
N3 C24 1.360(2) . ?
N4 C22 1.332(2) . ?
N4 C23 1.361(2) . ?
C1 C2 1.404(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.406(3) . ?
C3 H3 0.9300 . ?
C4 C12 1.408(2) . ?
C4 C5 1.437(2) . ?
C5 C6 1.350(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.434(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.404(3) . ?
C7 C11 1.410(2) . ?
C8 C9 1.376(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.401(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.440(2) . ?
C13 C14 1.398(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.409(3) . ?
C15 H15 0.9300 . ?
C16 C24 1.407(3) . ?
C16 C17 1.433(3) . ?
C17 C18 1.354(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.431(3) . ?
C18 H18 0.9300 . ?
C19 C23 1.407(2) . ?
C19 C20 1.409(3) . ?
C20 C21 1.368(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.404(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.442(2) . ?
C25 C26 1.502(2) . ?
C26 C31 1.388(3) . ?
C26 C27 1.398(3) . ?
C27 C28 1.395(3) . ?
C27 H27 0.9300 . ?
C28 O3 1.367(3) . ?
C28 C29 1.389(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(4) . ?
C29 H29 0.9300 . ?
C30 O3' 1.355(7) . ?
C30 C31 1.390(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
O3 C32 1.441(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O3' C32' 1.447(12) . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
Cl1 O4 1.426(2) . ?
Cl1 O5 1.4346(19) . ?
Cl1 O6 1.4380(16) . ?
Cl1 O7 1.4393(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 74.79(5) . 2_656 ?
O1 Mn1 N2 157.74(5) . . ?
O1 Mn1 N2 88.00(5) 2_656 . ?
O1 Mn1 N4 101.62(5) . . ?
O1 Mn1 N4 97.28(5) 2_656 . ?
N2 Mn1 N4 94.36(5) . . ?
O1 Mn1 N3 90.90(5) . . ?
O1 Mn1 N3 161.60(5) 2_656 . ?
N2 Mn1 N3 108.49(5) . . ?
N4 Mn1 N3 73.97(5) . . ?
O1 Mn1 N1 95.13(5) . . ?
O1 Mn1 N1 99.90(5) 2_656 . ?
N2 Mn1 N1 73.68(5) . . ?
N4 Mn1 N1 158.61(5) . . ?
N3 Mn1 N1 92.73(5) . . ?
C25 O1 Mn1 129.19(11) . . ?
C25 O1 Mn1 125.56(11) . 2_656 ?
Mn1 O1 Mn1 105.21(5) . 2_656 ?
C1 N1 C12 118.21(15) . . ?
C1 N1 Mn1 126.33(11) . . ?
C12 N1 Mn1 115.17(11) . . ?
C10 N2 C11 117.99(15) . . ?
C10 N2 Mn1 126.39(12) . . ?
C11 N2 Mn1 115.11(11) . . ?
C13 N3 C24 117.84(15) . . ?
C13 N3 Mn1 127.10(12) . . ?
C24 N3 Mn1 114.87(11) . . ?
C22 N4 C23 117.89(15) . . ?
C22 N4 Mn1 127.00(12) . . ?
C23 N4 Mn1 115.07(11) . . ?
N1 C1 C2 122.82(16) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.14(17) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.70(16) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C12 117.43(16) . . ?
C3 C4 C5 122.95(16) . . ?
C12 C4 C5 119.61(17) . . ?
C6 C5 C4 120.63(17) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.27(16) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C11 117.43(16) . . ?
C8 C7 C6 123.04(16) . . ?
C11 C7 C6 119.53(16) . . ?
C9 C8 C7 119.33(16) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.47(17) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 122.86(17) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 C7 122.92(15) . . ?
N2 C11 C12 117.80(14) . . ?
C7 C11 C12 119.28(15) . . ?
N1 C12 C4 122.71(15) . . ?
N1 C12 C11 117.62(14) . . ?
C4 C12 C11 119.66(15) . . ?
N3 C13 C14 123.41(18) . . ?
N3 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 118.89(18) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 119.54(18) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C24 C16 C15 117.70(18) . . ?
C24 C16 C17 119.82(18) . . ?
C15 C16 C17 122.46(18) . . ?
C18 C17 C16 120.84(19) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.73(19) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C23 C19 C20 117.42(17) . . ?
C23 C19 C18 119.96(17) . . ?
C20 C19 C18 122.62(18) . . ?
C21 C20 C19 119.63(18) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 119.10(17) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N4 C22 C21 123.06(18) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N4 C23 C19 122.89(16) . . ?
N4 C23 C24 117.82(15) . . ?
C19 C23 C24 119.28(16) . . ?
N3 C24 C16 122.61(16) . . ?
N3 C24 C23 118.05(15) . . ?
C16 C24 C23 119.33(16) . . ?
O2 C25 O1 123.19(16) . . ?
O2 C25 C26 120.59(15) . . ?
O1 C25 C26 116.20(15) . . ?
C31 C26 C27 120.55(18) . . ?
C31 C26 C25 120.85(16) . . ?
C27 C26 C25 118.58(17) . . ?
C28 C27 C26 118.5(2) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
O3 C28 C29 114.7(2) . . ?
O3 C28 C27 124.6(2) . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
O3' C30 C29 118.4(4) . . ?
O3' C30 C31 121.0(4) . . ?
C29 C30 C31 120.1(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.90(19) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C28 O3 C32 116.9(2) . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 O3' C32' 122.4(8) . . ?
O3' C32' H32D 109.5 . . ?
O3' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
O3' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
O4 Cl1 O5 111.61(17) . . ?
O4 Cl1 O6 109.63(12) . . ?
O5 Cl1 O6 107.00(12) . . ?
O4 Cl1 O7 110.82(11) . . ?
O5 Cl1 O7 107.48(13) . . ?
O6 Cl1 O7 110.23(11) . . ?

_refine_diff_density_max         0.944
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1507565'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H46 Mn2 N8 O6, 2(Cl O4)'
_chemical_formula_sum            'C56 H46 Cl2 Mn2 N8 O14'
_chemical_formula_weight         1235.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.494(4)
_cell_length_b                   13.051(5)
_cell_length_c                   14.288(5)
_cell_angle_alpha                113.12(2)
_cell_angle_beta                 105.19(3)
_cell_angle_gamma                92.03(3)
_cell_volume                     1388.6(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    317
_cell_measurement_theta_min      3
_cell_measurement_theta_max      31

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             634
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.625
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11023
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.625
_diffrn_reflns_theta_max         29.966
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.755
_diffrn_measured_fraction_theta_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.755
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.755
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             6090
_reflns_number_gt                5366
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'MARXDS (Claudio Klein, 2005)'
_computing_cell_refinement       'AUTOMAR (Claudio Klein, 2007)'
_computing_data_reduction        'MARSCALE (Claudio Klein, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_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)+(0.0509P)²+0.1412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6090
_refine_ls_number_parameters     407
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.075
_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 0.41630(3) 0.09655(2) 0.15405(2) 0.05716(9) Uani 1 1 d . U . . .
O1 O 0.63305(15) 0.10559(10) 0.11029(9) 0.0662(3) Uani 1 1 d . U . . .
O3 O 0.88125(17) 0.31039(11) 0.24146(10) 0.0778(3) Uani 1 1 d . . . . .
O2 O 0.29193(15) -0.06453(9) 0.03555(9) 0.0664(3) Uani 1 1 d . . . . .
N1 N 0.54507(17) 0.00442(12) 0.25145(11) 0.0641(3) Uani 1 1 d . . . . .
N2 N 0.25863(17) 0.08221(11) 0.25630(11) 0.0617(3) Uani 1 1 d . . . . .
N4 N 0.24795(18) 0.18747(12) 0.07162(11) 0.0643(3) Uani 1 1 d . U . . .
N3 N 0.47557(18) 0.28443(12) 0.26097(11) 0.0657(3) Uani 1 1 d . . . . .
C1 C 0.6778(2) -0.04353(17) 0.23582(16) 0.0769(5) Uani 1 1 d . . . . .
H1 H 0.737963 -0.022078 0.198911 0.092 Uiso 1 1 calc R U . . .
C2 C 0.7287(3) -0.1237(2) 0.27252(18) 0.0868(6) Uani 1 1 d . . . . .
H2 H 0.823683 -0.153672 0.262213 0.104 Uiso 1 1 calc R U . . .
C3 C 0.6393(3) -0.1592(2) 0.32406(18) 0.0891(6) Uani 1 1 d . . . . .
H3 H 0.670362 -0.214825 0.347345 0.107 Uiso 1 1 calc R U . . .
C4 C 0.5024(3) -0.11070(18) 0.34066(17) 0.0824(5) Uani 1 1 d . U . . .
H4 H 0.439728 -0.132626 0.376053 0.099 Uiso 1 1 calc R U . . .
C5 C 0.4585(2) -0.02835(14) 0.30389(12) 0.0621(3) Uani 1 1 d . U . . .
C6 C 0.3113(2) 0.02745(13) 0.31846(12) 0.0621(3) Uani 1 1 d . U . . .
C7 C 0.2320(3) 0.02402(18) 0.39086(15) 0.0779(5) Uani 1 1 d . U . . .
H7 H 0.271329 -0.012703 0.434400 0.093 Uiso 1 1 calc R U . . .
C8 C 0.0955(3) 0.07529(19) 0.39729(18) 0.0874(6) Uani 1 1 d . . . . .
H8 H 0.040161 0.072734 0.444733 0.105 Uiso 1 1 calc R U . . .
C9 C 0.0398(3) 0.13067(18) 0.33368(17) 0.0834(5) Uani 1 1 d . . . . .
H9 H -0.052441 0.166555 0.337477 0.100 Uiso 1 1 calc R U . . .
C10 C 0.1241(2) 0.13133(16) 0.26486(15) 0.0722(4) Uani 1 1 d . . . . .
H10 H 0.086040 0.168099 0.221175 0.087 Uiso 1 1 calc R U . . .
C20 C 0.1274(3) 0.13469(18) -0.02079(16) 0.0778(5) Uani 1 1 d . . . . .
H20 H 0.108146 0.056256 -0.051648 0.093 Uiso 1 1 calc R U . . .
C19 C 0.0316(3) 0.1896(2) -0.07202(19) 0.0886(6) Uani 1 1 d . . . . .
H19 H -0.049075 0.149586 -0.137035 0.106 Uiso 1 1 calc R U . . .
C18 C 0.0568(3) 0.3057(2) -0.0253(2) 0.0942(6) Uani 1 1 d . . . . .
H18 H -0.006483 0.345733 -0.058219 0.113 Uiso 1 1 calc R U . . .
C17 C 0.1775(3) 0.36157(19) 0.07115(19) 0.0863(5) Uani 1 1 d . U . . .
H17 H 0.194797 0.439955 0.104314 0.104 Uiso 1 1 calc R U . . .
C16 C 0.2731(2) 0.30114(14) 0.11883(14) 0.0653(4) Uani 1 1 d . U . . .
C15 C 0.4018(2) 0.35499(14) 0.22363(14) 0.0662(4) Uani 1 1 d . U . . .
C14 C 0.4408(3) 0.47081(18) 0.28143(19) 0.0906(6) Uani 1 1 d . U . . .
H14 H 0.388669 0.518807 0.253894 0.109 Uiso 1 1 calc R U . . .
C13 C 0.5578(4) 0.5141(2) 0.3804(2) 0.1048(7) Uani 1 1 d . . . . .
H13 H 0.584618 0.591613 0.420706 0.126 Uiso 1 1 calc R U . . .
C12 C 0.6348(3) 0.4410(2) 0.41888(19) 0.0976(7) Uani 1 1 d . . . . .
H12 H 0.715050 0.467974 0.484972 0.117 Uiso 1 1 calc R U . . .
C11 C 0.5886(3) 0.32570(17) 0.35565(15) 0.0786(5) Uani 1 1 d . . . . .
H11 H 0.639071 0.275697 0.380978 0.094 Uiso 1 1 calc R U . . .
C21 C 0.68135(18) 0.13288(12) 0.04662(11) 0.0542(3) Uani 1 1 d . U . . .
C22 C 0.7053(2) 0.25534(13) 0.06633(13) 0.0598(3) Uani 1 1 d . U . . .
C23 C 0.6274(3) 0.28309(17) -0.01699(16) 0.0796(5) Uani 1 1 d . U . . .
H23 H 0.565611 0.226375 -0.082138 0.095 Uiso 1 1 calc R U . . .
C24 C 0.6405(4) 0.3946(2) -0.0042(2) 0.1038(7) Uani 1 1 d . . . . .
H24 H 0.587671 0.412234 -0.060499 0.125 Uiso 1 1 calc R U . . .
C25 C 0.7316(3) 0.4786(2) 0.0917(2) 0.1002(7) Uani 1 1 d . . . . .
H25 H 0.738389 0.553280 0.100559 0.120 Uiso 1 1 calc R U . . .
C26 C 0.8133(3) 0.45309(17) 0.17505(19) 0.0844(5) Uani 1 1 d . U . . .
H26 H 0.876691 0.510435 0.239260 0.101 Uiso 1 1 calc R U . . .
C27 C 0.8011(2) 0.34154(14) 0.16325(14) 0.0655(4) Uani 1 1 d . U . . .
C28 C 0.9945(3) 0.39554(19) 0.33428(18) 0.0925(6) Uani 1 1 d . . . . .
H28A H 1.043052 0.363851 0.383392 0.139 Uiso 1 1 calc R U . . .
H28B H 1.079751 0.425218 0.314808 0.139 Uiso 1 1 calc R U . . .
H28C H 0.937388 0.455080 0.367370 0.139 Uiso 1 1 calc R U . . .
Cl1 Cl 0.14038(7) -0.26931(4) 0.40042(4) 0.07958(14) Uani 1 1 d . U . . .
O4 O 0.2387(6) -0.3475(4) 0.3794(6) 0.141(2) Uani 0.607(10) 1 d . U P A 1
O5 O 0.2164(9) -0.1691(4) 0.4881(6) 0.1028(15) Uani 0.607(10) 1 d . . P A 1
O6 O 0.0756(8) -0.2478(4) 0.3094(4) 0.131(2) Uani 0.607(10) 1 d . U P A 1
O7 O 0.0042(11) -0.3130(6) 0.4235(6) 0.162(3) Uani 0.607(10) 1 d . U P A 1
O4' O 0.279(2) -0.1877(13) 0.4759(11) 0.182(6) Uani 0.393(10) 1 d . . P A 2
O5' O 0.0185(11) -0.2209(9) 0.3673(12) 0.177(4) Uani 0.393(10) 1 d . U P A 2
O6' O 0.1935(15) -0.3313(11) 0.3122(9) 0.188(5) Uani 0.393(10) 1 d . U P A 2
O7' O 0.0991(12) -0.3380(7) 0.4445(7) 0.126(3) Uani 0.393(10) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1071(15) . ?
Mn1 O2 2.1243(15) . ?
Mn1 N3 2.2732(17) . ?
Mn1 N4 2.2748(16) . ?
Mn1 N2 2.2771(16) . ?
Mn1 N1 2.2779(16) . ?
O1 C21 1.2500(19) . ?
O3 C27 1.362(2) . ?
O3 C28 1.421(2) . ?
O2 C21 1.2478(19) 2_655 ?
N1 C1 1.336(2) . ?
N1 C5 1.342(2) . ?
N2 C10 1.340(2) . ?
N2 C6 1.346(2) . ?
N4 C20 1.339(2) . ?
N4 C16 1.348(2) . ?
N3 C11 1.324(2) . ?
N3 C15 1.333(2) . ?
C1 C2 1.379(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.367(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.490(2) . ?
C6 C7 1.387(3) . ?
C7 C8 1.365(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C20 C19 1.361(3) . ?
C20 H20 0.9300 . ?
C19 C18 1.377(3) . ?
C19 H19 0.9300 . ?
C18 C17 1.377(3) . ?
C18 H18 0.9300 . ?
C17 C16 1.387(3) . ?
C17 H17 0.9300 . ?
C16 C15 1.481(3) . ?
C15 C14 1.385(3) . ?
C14 C13 1.379(3) . ?
C14 H14 0.9300 . ?
C13 C12 1.381(4) . ?
C13 H13 0.9300 . ?
C12 C11 1.393(3) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C21 C22 1.506(2) . ?
C22 C23 1.389(3) . ?
C22 C27 1.402(2) . ?
C23 C24 1.390(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.395(3) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Cl1 O5' 1.311(6) . ?
Cl1 O4 1.334(4) . ?
Cl1 O7' 1.364(7) . ?
Cl1 O5 1.388(6) . ?
Cl1 O6' 1.403(7) . ?
Cl1 O6 1.413(4) . ?
Cl1 O4' 1.425(13) . ?
Cl1 O7 1.440(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 100.12(6) . . ?
O1 Mn1 N3 90.29(6) . . ?
O2 Mn1 N3 162.55(5) . . ?
O1 Mn1 N4 103.86(6) . . ?
O2 Mn1 N4 92.32(6) . . ?
N3 Mn1 N4 71.48(6) . . ?
O1 Mn1 N2 157.13(5) . . ?
O2 Mn1 N2 88.58(6) . . ?
N3 Mn1 N2 87.04(6) . . ?
N4 Mn1 N2 96.81(6) . . ?
O1 Mn1 N1 87.33(6) . . ?
O2 Mn1 N1 86.77(6) . . ?
N3 Mn1 N1 107.83(6) . . ?
N4 Mn1 N1 168.75(5) . . ?
N2 Mn1 N1 71.97(6) . . ?
C21 O1 Mn1 138.63(11) . . ?
C27 O3 C28 116.99(16) . . ?
C21 O2 Mn1 133.37(11) 2_655 . ?
C1 N1 C5 118.12(16) . . ?
C1 N1 Mn1 122.53(12) . . ?
C5 N1 Mn1 116.81(11) . . ?
C10 N2 C6 117.66(15) . . ?
C10 N2 Mn1 124.61(12) . . ?
C6 N2 Mn1 117.53(11) . . ?
C20 N4 C16 118.65(16) . . ?
C20 N4 Mn1 123.83(13) . . ?
C16 N4 Mn1 117.52(12) . . ?
C11 N3 C15 119.41(16) . . ?
C11 N3 Mn1 121.89(13) . . ?
C15 N3 Mn1 118.54(12) . . ?
N1 C1 C2 122.3(2) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 118.4(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.96(17) . . ?
N1 C5 C6 115.78(14) . . ?
C4 C5 C6 122.24(17) . . ?
N2 C6 C7 121.45(17) . . ?
N2 C6 C5 115.61(14) . . ?
C7 C6 C5 122.94(16) . . ?
C8 C7 C6 119.08(19) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
N2 C10 C9 123.95(19) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N4 C20 C19 123.6(2) . . ?
N4 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N4 C16 C17 120.30(17) . . ?
N4 C16 C15 116.41(15) . . ?
C17 C16 C15 123.26(17) . . ?
N3 C15 C14 121.59(19) . . ?
N3 C15 C16 115.58(15) . . ?
C14 C15 C16 122.80(18) . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C12 C11 117.9(2) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
N3 C11 C12 122.6(2) . . ?
N3 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
O2 C21 O1 124.32(14) 2_655 . ?
O2 C21 C22 116.39(13) 2_655 . ?
O1 C21 C22 119.27(13) . . ?
C23 C22 C27 118.88(16) . . ?
C23 C22 C21 117.40(15) . . ?
C27 C22 C21 123.71(14) . . ?
C22 C23 C24 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
O3 C27 C26 123.14(17) . . ?
O3 C27 C22 117.12(15) . . ?
C26 C27 C22 119.73(17) . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5' Cl1 O7' 113.8(5) . . ?
O4 Cl1 O5 114.0(4) . . ?
O5' Cl1 O6' 107.2(6) . . ?
O7' Cl1 O6' 110.1(7) . . ?
O4 Cl1 O6 109.6(3) . . ?
O5 Cl1 O6 109.9(4) . . ?
O5' Cl1 O4' 111.2(8) . . ?
O7' Cl1 O4' 108.5(6) . . ?
O6' Cl1 O4' 105.7(8) . . ?
O4 Cl1 O7 108.4(4) . . ?
O5 Cl1 O7 106.8(4) . . ?
O6 Cl1 O7 108.0(4) . . ?

_refine_diff_density_max         0.190
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1507566'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H46 Mn2 N8 O6, 2(Cl O4)'
_chemical_formula_sum            'C56 H46 Cl2 Mn2 N8 O14'
_chemical_formula_weight         1235.79

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1362(4)
_cell_length_b                   23.6792(10)
_cell_length_c                   12.2498(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.8570(10)
_cell_angle_gamma                90
_cell_volume                     2646.80(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      41.30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             1268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_T_max  0.7481
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            127139
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         41.336
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17755
_reflns_number_gt                14943
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+0.7240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17755
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.41739(2) 0.90755(2) 0.00875(2) 0.01001(2) Uani 1 1 d . . . . .
N2 N 0.34761(7) 0.85208(3) 0.14972(5) 0.01325(9) Uani 1 1 d . . . . .
N1 N 0.60479(7) 0.90574(3) 0.13512(5) 0.01342(9) Uani 1 1 d . . . . .
N3 N 0.44489(6) 0.83522(3) -0.11472(5) 0.01185(9) Uani 1 1 d . . . . .
N4 N 0.20290(7) 0.89772(3) -0.08568(5) 0.01264(9) Uani 1 1 d . . . . .
O2 O 0.51811(8) 0.95126(3) -0.11743(5) 0.01988(11) Uani 1 1 d . . . . .
O1 O 0.32307(6) 0.97810(2) 0.08781(4) 0.01361(8) Uani 1 1 d . . . . .
C1 C 0.21122(8) 0.83203(3) 0.15772(7) 0.01643(11) Uani 1 1 d . . . . .
H1 H 0.148268 0.832454 0.095679 0.020 Uiso 1 1 calc R U . . .
C2 C 0.15949(10) 0.81070(3) 0.25392(7) 0.01943(13) Uani 1 1 d . . . . .
H2 H 0.064159 0.797170 0.256410 0.023 Uiso 1 1 calc R U . . .
C3 C 0.25367(11) 0.81007(4) 0.34645(7) 0.02103(14) Uani 1 1 d . . . . .
H3 H 0.221943 0.796581 0.412539 0.025 Uiso 1 1 calc R U . . .
C4 C 0.39588(10) 0.82986(3) 0.33891(6) 0.01826(12) Uani 1 1 d . . . . .
H4 H 0.461044 0.829282 0.399701 0.022 Uiso 1 1 calc R U . . .
C5 C 0.43997(8) 0.85065(3) 0.23903(5) 0.01297(10) Uani 1 1 d . . . . .
C6 C 0.58838(8) 0.87439(3) 0.22582(5) 0.01263(10) Uani 1 1 d . . . . .
C7 C 0.70308(9) 0.86624(3) 0.30332(6) 0.01704(12) Uani 1 1 d . . . . .
H7 H 0.690749 0.843217 0.363683 0.020 Uiso 1 1 calc R U . . .
C8 C 0.83626(9) 0.89297(4) 0.28930(7) 0.02008(13) Uani 1 1 d . . . . .
H8 H 0.914593 0.887826 0.339757 0.024 Uiso 1 1 calc R U . . .
C9 C 0.85054(9) 0.92736(4) 0.19907(7) 0.02146(14) Uani 1 1 d . . . . .
H9 H 0.937331 0.946811 0.189244 0.026 Uiso 1 1 calc R U . . .
C10 C 0.73247(8) 0.93226(4) 0.12333(6) 0.01848(13) Uani 1 1 d . . . . .
H10 H 0.742680 0.954871 0.062093 0.022 Uiso 1 1 calc R U . . .
C11 C 0.57526(8) 0.81227(3) -0.13504(6) 0.01415(10) Uani 1 1 d . . . . .
H11 H 0.649517 0.813336 -0.080317 0.017 Uiso 1 1 calc R U . . .
C12 C 0.60425(8) 0.78700(3) -0.23418(6) 0.01530(11) Uani 1 1 d . . . . .
H12 H 0.695936 0.771653 -0.245602 0.018 Uiso 1 1 calc R U . . .
C13 C 0.49303(8) 0.78520(3) -0.31579(6) 0.01477(11) Uani 1 1 d . . . . .
H13 H 0.509606 0.769126 -0.383337 0.018 Uiso 1 1 calc R U . . .
C14 C 0.35681(8) 0.80773(3) -0.29509(6) 0.01326(10) Uani 1 1 d . . . . .
H14 H 0.280340 0.806355 -0.348048 0.016 Uiso 1 1 calc R U . . .
C15 C 0.33651(7) 0.83249(3) -0.19339(5) 0.01077(9) Uani 1 1 d . . . . .
C16 C 0.19596(7) 0.85971(3) -0.16782(5) 0.01093(9) Uani 1 1 d . . . . .
C17 C 0.06501(8) 0.84772(3) -0.22637(6) 0.01470(11) Uani 1 1 d . . . . .
H17 H 0.061538 0.820023 -0.280257 0.018 Uiso 1 1 calc R U . . .
C18 C -0.06020(8) 0.87771(4) -0.20315(7) 0.01849(13) Uani 1 1 d . . . . .
H18 H -0.148242 0.871032 -0.242422 0.022 Uiso 1 1 calc R U . . .
C19 C -0.05207(9) 0.91776(4) -0.12058(7) 0.02125(14) Uani 1 1 d . . . . .
H19 H -0.134107 0.938756 -0.104075 0.025 Uiso 1 1 calc R U . . .
C20 C 0.08083(8) 0.92590(4) -0.06307(6) 0.01747(12) Uani 1 1 d . . . . .
H20 H 0.085475 0.952051 -0.006354 0.021 Uiso 1 1 calc R U . . .
C21 C 0.39091(8) 1.01353(3) 0.14899(5) 0.01186(10) Uani 1 1 d . . . . .
C22 C 0.35680(8) 1.01465(3) 0.26763(5) 0.01164(9) Uani 1 1 d . . . . .
C23 C 0.25984(8) 0.97535(3) 0.30719(5) 0.01295(10) Uani 1 1 d . . . . .
H23 H 0.217703 0.948290 0.260441 0.016 Uiso 1 1 calc R U . . .
C24 C 0.22548(8) 0.97635(3) 0.41681(6) 0.01500(11) Uani 1 1 d . . . . .
C25 C 0.28766(10) 1.01686(4) 0.48699(6) 0.02111(14) Uani 1 1 d . . . . .
H25 H 0.265225 1.017621 0.560200 0.025 Uiso 1 1 calc R U . . .
C26 C 0.38410(12) 1.05632(4) 0.44615(7) 0.02567(18) Uani 1 1 d . . . . .
H26 H 0.425573 1.083591 0.492750 0.031 Uiso 1 1 calc R U . . .
C27 C 0.41936(10) 1.05566(3) 0.33729(6) 0.01926(13) Uani 1 1 d . . . . .
H27 H 0.483869 1.082216 0.311053 0.023 Uiso 1 1 calc R U . . .
O3 O 0.12770(8) 0.93624(3) 0.44630(5) 0.02294(12) Uani 1 1 d . . . . .
C28 C 0.10072(11) 0.93083(5) 0.55921(7) 0.02541(17) Uani 1 1 d . . . . .
H28A H 0.030388 0.901347 0.568763 0.038 Uiso 1 1 calc R U . . .
H28B H 0.190510 0.921675 0.599360 0.038 Uiso 1 1 calc R U . . .
H28C H 0.063066 0.965832 0.585704 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.89867(2) 0.73694(2) 0.01767(2) 0.01621(3) Uani 1 1 d . . . . .
O4 O 1.05101(7) 0.72746(3) 0.05032(5) 0.02336(12) Uani 1 1 d . . . . .
O5 O 0.81487(10) 0.68836(4) 0.04909(7) 0.0374(2) Uani 1 1 d . . . . .
O6 O 0.88526(8) 0.74367(3) -0.09924(5) 0.02399(12) Uani 1 1 d . . . . .
O7 O 0.84757(11) 0.78650(4) 0.07134(8) 0.0442(3) Uani 1 1 d . . . . .


_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 O2 2.1093(6) . ?
Mn1 O1 2.1342(5) . ?
Mn1 N4 2.2375(6) . ?
Mn1 N1 2.2507(6) . ?
Mn1 N2 2.2855(6) . ?
Mn1 N3 2.3068(6) . ?
N2 C1 1.3416(10) . ?
N2 C5 1.3483(9) . ?
N1 C10 1.3390(10) . ?
N1 C6 1.3507(9) . ?
N3 C11 1.3437(9) . ?
N3 C15 1.3485(9) . ?
N4 C20 1.3405(9) . ?
N4 C16 1.3492(9) . ?
O2 C21 1.2521(9) 3_675 ?
O1 C21 1.2662(8) . ?
C1 C2 1.3866(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.3885(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.3886(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.3967(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.4841(10) . ?
C6 C7 1.3920(10) . ?
C7 C8 1.3898(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.3842(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.3923(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.3912(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.3901(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.3890(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.3975(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.4841(9) . ?
C16 C17 1.3931(9) . ?
C17 C18 1.3878(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.3858(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.3865(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.5017(9) . ?
C22 C23 1.3886(10) . ?
C22 C27 1.3962(10) . ?
C23 C24 1.3943(10) . ?
C23 H23 0.9300 . ?
C24 O3 1.3649(10) . ?
C24 C25 1.3904(11) . ?
C25 C26 1.3941(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.3875(11) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
O3 C28 1.4228(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Cl1 O7 1.4345(8) . ?
Cl1 O6 1.4401(7) . ?
Cl1 O5 1.4446(9) . ?
Cl1 O4 1.4464(7) . ?

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
O2 Mn1 O1 98.58(2) . . ?
O2 Mn1 N4 94.30(3) . . ?
O1 Mn1 N4 87.30(2) . . ?
O2 Mn1 N1 99.71(3) . . ?
O1 Mn1 N1 90.76(2) . . ?
N4 Mn1 N1 165.99(2) . . ?
O2 Mn1 N2 169.74(3) . . ?
O1 Mn1 N2 88.44(2) . . ?
N4 Mn1 N2 93.48(2) . . ?
N1 Mn1 N2 72.58(2) . . ?
O2 Mn1 N3 79.52(2) . . ?
O1 Mn1 N3 159.77(2) . . ?
N4 Mn1 N3 72.84(2) . . ?
N1 Mn1 N3 109.44(2) . . ?
N2 Mn1 N3 96.45(2) . . ?
C1 N2 C5 118.55(6) . . ?
C1 N2 Mn1 123.61(5) . . ?
C5 N2 Mn1 116.14(5) . . ?
C10 N1 C6 118.66(6) . . ?
C10 N1 Mn1 123.63(5) . . ?
C6 N1 Mn1 117.67(5) . . ?
C11 N3 C15 118.31(6) . . ?
C11 N3 Mn1 123.24(5) . . ?
C15 N3 Mn1 113.84(4) . . ?
C20 N4 C16 118.53(6) . . ?
C20 N4 Mn1 123.90(5) . . ?
C16 N4 Mn1 117.54(4) . . ?
C21 O2 Mn1 150.89(5) 3_675 . ?
C21 O1 Mn1 126.18(5) . . ?
N2 C1 C2 123.23(7) . . ?
N2 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.30(8) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 119.07(7) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.26(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N2 C5 C4 121.56(7) . . ?
N2 C5 C6 116.12(6) . . ?
C4 C5 C6 122.28(6) . . ?
N1 C6 C7 121.78(7) . . ?
N1 C6 C5 115.94(6) . . ?
C7 C6 C5 122.27(6) . . ?
C8 C7 C6 119.11(7) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 118.98(7) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 118.72(8) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N1 C10 C9 122.63(7) . . ?
N1 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N3 C11 C12 123.01(6) . . ?
N3 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C13 C12 C11 118.48(7) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 119.10(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 118.94(6) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 122.13(6) . . ?
N3 C15 C16 116.14(6) . . ?
C14 C15 C16 121.67(6) . . ?
N4 C16 C17 121.81(6) . . ?
N4 C16 C15 115.98(6) . . ?
C17 C16 C15 122.19(6) . . ?
C18 C17 C16 119.06(7) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 119.01(7) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 118.67(7) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N4 C20 C19 122.84(7) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
O2 C21 O1 124.85(6) 3_675 . ?
O2 C21 C22 117.39(6) 3_675 . ?
O1 C21 C22 117.74(6) . . ?
C23 C22 C27 120.11(6) . . ?
C23 C22 C21 119.51(6) . . ?
C27 C22 C21 120.36(6) . . ?
C22 C23 C24 120.19(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
O3 C24 C25 124.69(7) . . ?
O3 C24 C23 115.14(7) . . ?
C25 C24 C23 120.16(7) . . ?
C24 C25 C26 119.11(7) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 121.24(7) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C22 119.18(7) . . ?
C26 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
C24 O3 C28 117.86(7) . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 Cl1 O6 110.60(5) . . ?
O7 Cl1 O5 109.90(7) . . ?
O6 Cl1 O5 109.46(5) . . ?
O7 Cl1 O4 109.32(5) . . ?
O6 Cl1 O4 108.98(4) . . ?
O5 Cl1 O4 108.55(5) . . ?

_refine_diff_density_max         0.832
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1507567'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H46 MN2 N8 O6, 2(Cl O4)'
_chemical_formula_sum            'C56 H46 Cl2 Mn2 N8 O14'
_chemical_formula_weight         1235.79

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1240(6)
_cell_length_b                   12.579(6)
_cell_length_c                   13.411(6)
_cell_angle_alpha                63.45(2)
_cell_angle_beta                 88.31(4)
_cell_angle_gamma                84.21(4)
_cell_volume                     1369.6(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    230
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             634
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.634
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   sabads
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13439
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.698
_diffrn_reflns_theta_max         32.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measured_fraction_theta_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_point_group_measured_fraction_full 0.936
_reflns_number_total             7910
_reflns_number_gt                5138
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1062P)²+0.3966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7910
_refine_ls_number_parameters     361
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.2216
_refine_ls_wR_factor_gt          0.1971
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 0.53737(5) 0.19259(5) 0.38508(4) 0.04720(16) Uani 1 1 d . U . . .
O2 O 0.6599(3) 0.1028(2) 0.5376(2) 0.0614(4) Uani 1 1 d . U . . .
O1 O 0.4699(3) 0.0487(2) 0.3604(2) 0.0614(4) Uani 1 1 d . . . . .
Cl1 Cl 1.01505(11) 0.57075(10) 0.20277(8) 0.0648(3) Uani 1 1 d . . . . .
O4 O 1.1652(3) 0.5850(3) 0.1732(3) 0.0877(10) Uani 1 1 d . . . . .
O5 O 0.9989(11) 0.5986(8) 0.2971(9) 0.0987(10) Uani 0.5 1 d . . P A 1
O7 O 0.9939(9) 0.4472(8) 0.2397(7) 0.0987(10) Uani 0.5 1 d . . P A 1
O6 O 0.9172(10) 0.6418(9) 0.1156(8) 0.0987(10) Uani 0.5 1 d . . P A 1
O5' O 0.9845(11) 0.5428(8) 0.3144(8) 0.0987(10) Uani 0.5 1 d . . P A 2
O7' O 0.9599(9) 0.4873(8) 0.1731(7) 0.0987(10) Uani 0.5 1 d . . P A 2
O6' O 0.9235(10) 0.6860(8) 0.1316(8) 0.0987(10) Uani 0.5 1 d . . P A 2
N1 N 0.7453(3) 0.2071(3) 0.2862(2) 0.0509(6) Uani 1 1 d . . . . .
N2 N 0.4747(3) 0.3046(3) 0.1999(2) 0.0513(6) Uani 1 1 d . . . . .
N3 N 0.5365(3) 0.3751(3) 0.3858(2) 0.0532(6) Uani 1 1 d . . . . .
N4 N 0.3237(3) 0.2279(3) 0.4598(2) 0.0521(6) Uani 1 1 d . . . . .
C1 C 0.3379(4) 0.3513(3) 0.1612(3) 0.0580(8) Uani 1 1 d . . . . .
H1 H 0.268015 0.355718 0.211479 0.070 Uiso 1 1 calc R U . . .
C2 C 0.2944(5) 0.3926(4) 0.0530(4) 0.0693(11) Uani 1 1 d . . . . .
H2 H 0.197849 0.423748 0.029659 0.083 Uiso 1 1 calc R U . . .
C3 C 0.4002(5) 0.3864(4) -0.0211(4) 0.0742(12) Uani 1 1 d . . . . .
H3 H 0.374372 0.412257 -0.095523 0.089 Uiso 1 1 calc R U . . .
C4 C 0.5427(5) 0.3422(4) 0.0146(3) 0.0677(10) Uani 1 1 d . . . . .
H4 H 0.614376 0.339792 -0.035227 0.081 Uiso 1 1 calc R U . . .
C5 C 0.5779(4) 0.3013(3) 0.1265(3) 0.0497(7) Uani 1 1 d . . . . .
C6 C 0.7295(4) 0.2515(3) 0.1743(3) 0.0521(7) Uani 1 1 d . . . . .
C7 C 0.8498(4) 0.2514(4) 0.1078(3) 0.0674(10) Uani 1 1 d . . . . .
H7 H 0.838157 0.281381 0.031032 0.081 Uiso 1 1 calc R U . . .
C8 C 0.9861(5) 0.2059(4) 0.1584(4) 0.0780(11) Uani 1 1 d . U . . .
H8 H 1.067653 0.204285 0.115703 0.094 Uiso 1 1 calc R U . . .
C9 C 1.0022(5) 0.1630(4) 0.2712(4) 0.0715(10) Uani 1 1 d . U . . .
H9 H 1.094197 0.133009 0.305758 0.086 Uiso 1 1 calc R U . . .
C10 C 0.8804(4) 0.1652(4) 0.3319(3) 0.0626(9) Uani 1 1 d . . . . .
H10 H 0.891622 0.136179 0.408615 0.075 Uiso 1 1 calc R U . . .
C11 C 0.2293(4) 0.1448(4) 0.5112(3) 0.0609(9) Uani 1 1 d . . . . .
H11 H 0.247401 0.071487 0.509649 0.073 Uiso 1 1 calc R U . . .
C12 C 0.1099(4) 0.1635(4) 0.5646(4) 0.0701(11) Uani 1 1 d . . . . .
H12 H 0.047626 0.103715 0.599999 0.084 Uiso 1 1 calc R U . . .
C13 C 0.0815(5) 0.2715(4) 0.5663(4) 0.0764(12) Uani 1 1 d . . . . .
H13 H -0.000386 0.285206 0.603416 0.092 Uiso 1 1 calc R U . . .
C14 C 0.1737(4) 0.3602(4) 0.5130(4) 0.0676(10) Uani 1 1 d . . . . .
H14 H 0.154904 0.434308 0.512800 0.081 Uiso 1 1 calc R U . . .
C15 C 0.2947(4) 0.3352(3) 0.4600(3) 0.0505(7) Uani 1 1 d . . . . .
C16 C 0.4061(4) 0.4221(3) 0.4058(3) 0.0509(7) Uani 1 1 d . . . . .
C17 C 0.3789(5) 0.5421(3) 0.3771(3) 0.0618(9) Uani 1 1 d . . . . .
H17 H 0.286273 0.573151 0.387883 0.074 Uiso 1 1 calc R U . . .
C18 C 0.4898(5) 0.6158(4) 0.3325(4) 0.0680(10) Uani 1 1 d . . . . .
H18 H 0.473590 0.696474 0.314834 0.082 Uiso 1 1 calc R U . . .
C19 C 0.6221(5) 0.5695(4) 0.3147(3) 0.0642(9) Uani 1 1 d . . . . .
H19 H 0.698314 0.617698 0.284557 0.077 Uiso 1 1 calc R U . . .
C20 C 0.6426(4) 0.4491(3) 0.3419(3) 0.0580(8) Uani 1 1 d . . . . .
H20 H 0.734140 0.417892 0.329359 0.070 Uiso 1 1 calc R U . . .
C21 C 0.3849(4) -0.0280(3) 0.3700(3) 0.0492(7) Uani 1 1 d . . . . .
C22 C 0.3364(4) -0.0318(3) 0.2668(3) 0.0473(7) Uani 1 1 d . . . . .
C23 C 0.3743(5) 0.0527(3) 0.1623(3) 0.0610(9) Uani 1 1 d . . . . .
H23 H 0.433232 0.111125 0.157114 0.073 Uiso 1 1 calc R U . . .
C24 C 0.3256(6) 0.0520(4) 0.0642(3) 0.0725(11) Uani 1 1 d . . . . .
H24 H 0.349045 0.110753 -0.005310 0.087 Uiso 1 1 calc R U . . .
C25 C 0.2500(4) -0.1182(3) 0.2714(3) 0.0593(8) Uani 1 1 d . . . . .
H25 H 0.221268 -0.174813 0.340314 0.071 Uiso 1 1 calc R U . . .
C26 C 0.2058(5) -0.1216(4) 0.1756(4) 0.0763(12) Uani 1 1 d . . . . .
H26 H 0.150404 -0.182026 0.180876 0.092 Uiso 1 1 calc R U . . .
C27 C 0.2426(5) -0.0370(4) 0.0725(3) 0.0693(11) Uani 1 1 d . . . . .
O3 O 0.1943(5) -0.0477(4) -0.0173(3) 0.1009(12) Uani 1 1 d . U . . .
C28 C 0.2129(8) 0.0439(6) -0.1254(5) 0.116(2) Uani 1 1 d . U . . .
H28D H 0.173483 0.023347 -0.179406 0.174 Uiso 1 1 calc R U . . .
H28E H 0.161887 0.117439 -0.132068 0.174 Uiso 1 1 calc R U . . .
H28F H 0.315864 0.053307 -0.138433 0.174 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 O2 2.127(3) . ?
Mn1 O1 2.131(3) . ?
Mn1 N1 2.257(3) . ?
Mn1 N4 2.260(3) . ?
Mn1 N2 2.296(3) . ?
Mn1 N3 2.300(3) . ?
O2 C21 1.263(4) 2_656 ?
O1 C21 1.258(4) . ?
Cl1 O6 1.389(10) . ?
Cl1 O5' 1.402(10) . ?
Cl1 O7' 1.417(9) . ?
Cl1 O4 1.421(3) . ?
Cl1 O7 1.437(9) . ?
Cl1 O5 1.456(10) . ?
Cl1 O6' 1.508(10) . ?
N1 C10 1.341(5) . ?
N1 C6 1.354(4) . ?
N2 C1 1.338(4) . ?
N2 C5 1.354(4) . ?
N3 C20 1.345(4) . ?
N3 C16 1.348(4) . ?
N4 C11 1.346(4) . ?
N4 C15 1.351(4) . ?
C1 C2 1.361(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.495(5) . ?
C6 C7 1.394(5) . ?
C7 C8 1.377(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.366(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.344(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.492(5) . ?
C16 C17 1.378(5) . ?
C17 C18 1.378(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.349(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.487(5) . ?
C22 C25 1.384(5) . ?
C22 C23 1.388(5) . ?
C23 C24 1.406(5) . ?
C23 H23 0.9300 . ?
C24 C27 1.376(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(6) . ?
C26 H26 0.9300 . ?
C27 O3 1.359(5) . ?
O3 C28 1.411(7) . ?
C28 H28D 0.9600 . ?
C28 H28E 0.9600 . ?
C28 H28F 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
O2 Mn1 O1 102.65(11) . . ?
O2 Mn1 N1 91.01(11) . . ?
O1 Mn1 N1 94.38(11) . . ?
O2 Mn1 N4 96.51(12) . . ?
O1 Mn1 N4 95.74(11) . . ?
N1 Mn1 N4 165.76(11) . . ?
O2 Mn1 N2 162.60(11) . . ?
O1 Mn1 N2 84.22(10) . . ?
N1 Mn1 N2 72.38(11) . . ?
N4 Mn1 N2 98.69(11) . . ?
O2 Mn1 N3 92.67(11) . . ?
O1 Mn1 N3 161.42(11) . . ?
N1 Mn1 N3 95.83(11) . . ?
N4 Mn1 N3 71.82(11) . . ?
N2 Mn1 N3 84.12(11) . . ?
C21 O2 Mn1 126.9(2) 2_656 . ?
C21 O1 Mn1 154.9(3) . . ?
O5' Cl1 O7' 110.6(5) . . ?
O6 Cl1 O4 113.3(4) . . ?
O5' Cl1 O4 115.1(4) . . ?
O7' Cl1 O4 111.3(4) . . ?
O6 Cl1 O7 109.6(5) . . ?
O4 Cl1 O7 107.7(4) . . ?
O6 Cl1 O5 112.8(5) . . ?
O4 Cl1 O5 104.1(4) . . ?
O7 Cl1 O5 109.1(5) . . ?
O5' Cl1 O6' 107.2(5) . . ?
O7' Cl1 O6' 103.3(5) . . ?
O4 Cl1 O6' 108.6(4) . . ?
C10 N1 C6 118.4(3) . . ?
C10 N1 Mn1 124.2(2) . . ?
C6 N1 Mn1 117.1(2) . . ?
C1 N2 C5 118.2(3) . . ?
C1 N2 Mn1 124.5(2) . . ?
C5 N2 Mn1 115.9(2) . . ?
C20 N3 C16 117.2(3) . . ?
C20 N3 Mn1 124.4(2) . . ?
C16 N3 Mn1 116.2(2) . . ?
C11 N4 C15 118.3(3) . . ?
C11 N4 Mn1 123.4(3) . . ?
C15 N4 Mn1 118.1(2) . . ?
N2 C1 C2 124.2(4) . . ?
N2 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 117.2(4) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N2 C5 C4 121.2(3) . . ?
N2 C5 C6 115.6(3) . . ?
C4 C5 C6 123.2(3) . . ?
N1 C6 C7 121.1(3) . . ?
N1 C6 C5 116.6(3) . . ?
C7 C6 C5 122.2(3) . . ?
C8 C7 C6 118.4(4) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N1 C10 C9 123.1(4) . . ?
N1 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C12 C11 N4 122.7(4) . . ?
C12 C11 H11 118.6 . . ?
N4 C11 H11 118.6 . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 117.8(4) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
N4 C15 C14 121.8(3) . . ?
N4 C15 C16 116.0(3) . . ?
C14 C15 C16 122.2(3) . . ?
N3 C16 C17 121.8(3) . . ?
N3 C16 C15 115.2(3) . . ?
C17 C16 C15 123.0(3) . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
N3 C20 C19 123.1(4) . . ?
N3 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
O1 C21 O2 123.6(3) . 2_656 ?
O1 C21 C22 118.1(3) . . ?
O2 C21 C22 118.3(3) 2_656 . ?
C25 C22 C23 117.7(3) . . ?
C25 C22 C21 121.3(3) . . ?
C23 C22 C21 121.0(3) . . ?
C22 C23 C24 121.4(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C27 C24 C23 119.0(4) . . ?
C27 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C22 121.1(4) . . ?
C26 C25 H25 119.5 . . ?
C22 C25 H25 119.5 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O3 C27 C26 116.7(4) . . ?
O3 C27 C24 123.4(4) . . ?
C26 C27 C24 119.9(4) . . ?
C27 O3 C28 119.5(4) . . ?
O3 C28 H28D 109.5 . . ?
O3 C28 H28E 109.5 . . ?
H28D C28 H28E 109.5 . . ?
O3 C28 H28F 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1507568'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H58 Mn2 N8 O4, 2(Cl O4)'
_chemical_formula_sum            'C70 H58 Cl2 Mn2 N8 O12'
_chemical_formula_weight         1384.02

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'
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'
Mn Mn 0.3368 0.7283 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.516(4)
_cell_length_b                   12.247(4)
_cell_length_c                   13.821(5)
_cell_angle_alpha                67.567(13)
_cell_angle_beta                 84.331(17)
_cell_angle_gamma                78.406(16)
_cell_volume                     1611.3(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    6302
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.83

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             714
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.545
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5601
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'phi omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24555
_diffrn_reflns_av_unetI/netI     0.2152
_diffrn_reflns_av_R_equivalents  0.1814
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.489
_diffrn_reflns_theta_max         28.775
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.788
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_point_group_measured_fraction_full 0.940
_reflns_number_total             6619
_reflns_number_gt                3358
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1124P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6619
_refine_ls_number_parameters     427
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.2201
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.2160
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.019
_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 0.57454(6) 0.65976(6) 0.87105(4) 0.0361(2) Uani 1 1 d . . . . .
O2 O 0.4211(3) 0.5180(3) 1.1233(2) 0.0528(9) Uani 1 1 d . . . . .
O1 O 0.4204(3) 0.6753(3) 0.9755(2) 0.0550(9) Uani 1 1 d . . . . .
N1 N 0.7279(3) 0.6575(3) 0.9790(2) 0.0404(9) Uani 1 1 d . . . . .
N2 N 0.7725(3) 0.6572(4) 0.7849(2) 0.0402(9) Uani 1 1 d . . . . .
N3 N 0.5336(3) 0.8713(4) 0.8096(2) 0.0407(8) Uani 1 1 d . . . . .
N4 N 0.4653(3) 0.7286(4) 0.7181(2) 0.0397(8) Uani 1 1 d . . . . .
C1 C 0.7095(5) 0.6617(5) 1.0743(3) 0.0564(13) Uani 1 1 d . U . . .
H1 H 0.627369 0.655776 1.105526 0.068 Uiso 1 1 calc R U . . .
C2 C 0.8049(6) 0.6744(6) 1.1303(4) 0.0649(15) Uani 1 1 d . U . . .
H2 H 0.784863 0.684859 1.193606 0.078 Uiso 1 1 calc R U . . .
C3 C 0.9289(6) 0.6709(6) 1.0897(4) 0.0641(15) Uani 1 1 d . . . . .
H3 H 0.995454 0.674226 1.127543 0.077 Uiso 1 1 calc R U . . .
C4 C 0.9556(5) 0.6625(5) 0.9923(3) 0.0546(13) Uani 1 1 d . . . . .
C5 C 1.0831(6) 0.6555(6) 0.9464(4) 0.0698(16) Uani 1 1 d . . . . .
H5 H 1.152906 0.655574 0.982749 0.084 Uiso 1 1 calc R U . . .
C6 C 1.1034(6) 0.6487(6) 0.8509(4) 0.0673(15) Uani 1 1 d . U . . .
H6 H 1.187327 0.645789 0.822266 0.081 Uiso 1 1 calc R U . . .
C7 C 1.0004(5) 0.6459(5) 0.7917(3) 0.0491(11) Uani 1 1 d . U . . .
C8 C 1.0199(5) 0.6397(5) 0.6946(4) 0.0584(13) Uani 1 1 d . U . . .
H8 H 1.102788 0.635641 0.664194 0.070 Uiso 1 1 calc R U . . .
C9 C 0.9191(5) 0.6395(6) 0.6445(4) 0.0629(14) Uani 1 1 d . U . . .
H9 H 0.931604 0.634470 0.578658 0.075 Uiso 1 1 calc R U . . .
C10 C 0.7923(5) 0.6468(5) 0.6898(3) 0.0503(12) Uani 1 1 d . . . . .
H10 H 0.722666 0.644428 0.654529 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8743(4) 0.6529(4) 0.8354(3) 0.0389(9) Uani 1 1 d . . . . .
C12 C 0.8510(4) 0.6581(4) 0.9385(3) 0.0396(10) Uani 1 1 d . . . . .
C13 C 0.5612(5) 0.9380(5) 0.8537(4) 0.0560(13) Uani 1 1 d . . . . .
H13 H 0.605826 0.901134 0.916002 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5277(6) 1.0647(6) 0.8131(4) 0.0651(14) Uani 1 1 d . . . . .
H14 H 0.548941 1.109569 0.848405 0.078 Uiso 1 1 calc R U . . .
C15 C 0.4645(6) 1.1188(6) 0.7225(4) 0.0643(15) Uani 1 1 d . . . . .
H15 H 0.444613 1.202082 0.692663 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4296(5) 1.0504(5) 0.6743(3) 0.0473(11) Uani 1 1 d . . . . .
C17 C 0.3584(5) 1.0983(5) 0.5772(3) 0.0539(13) Uani 1 1 d . . . . .
H17 H 0.332897 1.180953 0.545524 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3293(5) 1.0308(6) 0.5336(4) 0.0590(14) Uani 1 1 d . . . . .
H18 H 0.284202 1.066535 0.471398 0.071 Uiso 1 1 calc R U . . .
C19 C 0.3638(4) 0.9036(5) 0.5772(3) 0.0451(11) Uani 1 1 d . . . . .
C20 C 0.3362(6) 0.8271(6) 0.5310(4) 0.0609(14) Uani 1 1 d . . . . .
H20 H 0.291183 0.859591 0.468828 0.073 Uiso 1 1 calc R U . . .
C21 C 0.3741(6) 0.7068(6) 0.5756(4) 0.0628(15) Uani 1 1 d . . . . .
H21 H 0.358135 0.655420 0.544942 0.075 Uiso 1 1 calc R U . . .
C22 C 0.4399(5) 0.6628(5) 0.6724(3) 0.0500(12) Uani 1 1 d . . . . .
H22 H 0.466102 0.580241 0.704347 0.060 Uiso 1 1 calc R U . . .
C23 C 0.4290(4) 0.8480(4) 0.6720(3) 0.0337(9) Uani 1 1 d . . . . .
C24 C 0.4656(4) 0.9239(4) 0.7190(3) 0.0357(9) Uani 1 1 d . . . . .
C25 C 0.3903(4) 0.6255(4) 1.0700(3) 0.0395(10) Uani 1 1 d . . . . .
C26 C 0.3021(4) 0.7044(4) 1.1184(3) 0.0351(9) Uani 1 1 d . . . . .
C27 C 0.2694(5) 0.6590(4) 1.2239(3) 0.0472(11) Uani 1 1 d . . . . .
H27 H 0.306032 0.581329 1.265721 0.057 Uiso 1 1 calc R U . . .
C28 C 0.1820(5) 0.7297(5) 1.2672(3) 0.0506(12) Uani 1 1 d . . . . .
H28 H 0.156183 0.696003 1.336997 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1323(4) 0.8470(4) 1.2110(3) 0.0396(10) Uani 1 1 d . . . . .
C30 C 0.1676(4) 0.8921(4) 1.1045(3) 0.0428(10) Uani 1 1 d . . . . .
H30 H 0.133210 0.970726 1.063112 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2515(4) 0.8226(4) 1.0606(3) 0.0389(10) Uani 1 1 d . . . . .
H31 H 0.275337 0.855547 0.990213 0.047 Uiso 1 1 calc R U . . .
C32 C 0.0425(4) 0.9291(5) 1.2593(3) 0.0486(11) Uani 1 1 d D . . . .
C33 C 0.0131(5) 0.8607(5) 1.3761(3) 0.0567(13) Uani 1 1 d . . . . .
H33A H -0.037008 0.915605 1.405694 0.085 Uiso 1 1 calc R U . . .
H33B H 0.093228 0.824664 1.412484 0.085 Uiso 1 1 calc R U . . .
H33C H -0.035047 0.799300 1.382913 0.085 Uiso 1 1 calc R U . . .
C34 C 0.1073(6) 1.0315(6) 1.2529(4) 0.0707(16) Uani 1 1 d . . . . .
H34A H 0.103259 1.089746 1.182580 0.106 Uiso 1 1 calc R U . . .
H34B H 0.196380 1.001210 1.272232 0.106 Uiso 1 1 calc R U . . .
H34C H 0.063225 1.068630 1.299787 0.106 Uiso 1 1 calc R U . . .
C35 C -0.0870(4) 0.9739(8) 1.2032(4) 0.085(2) Uani 1 1 d D . . . .
H35A H -0.071840 1.015717 1.129747 0.127 Uiso 1 1 calc R U . . .
H35B H -0.142721 1.027327 1.231527 0.127 Uiso 1 1 calc R U . . .
H35C H -0.127565 0.906747 1.213001 0.127 Uiso 1 1 calc R U . . .
Cl1 Cl 0.25932(12) 0.43755(12) 0.56369(8) 0.0529(3) Uani 1 1 d . . . . .
O3 O 0.3413(4) 0.4333(4) 0.6409(3) 0.0746(12) Uani 1 1 d . . . . .
O4 O 0.1738(5) 0.3538(4) 0.6118(3) 0.0775(12) Uani 1 1 d . . . . .
O5 O 0.1904(4) 0.5566(4) 0.5213(3) 0.0705(11) Uani 1 1 d . . . . .
O6 O 0.3343(5) 0.4067(4) 0.4847(3) 0.0860(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.091(3) . ?
Mn1 O2 2.140(4) 2_667 ?
Mn1 N4 2.286(3) . ?
Mn1 N1 2.292(4) . ?
Mn1 N2 2.294(3) . ?
Mn1 N3 2.359(4) . ?
O2 C25 1.232(6) . ?
O1 C25 1.252(4) . ?
N1 C1 1.331(5) . ?
N1 C12 1.359(5) . ?
N2 C11 1.316(6) . ?
N2 C10 1.361(5) . ?
N3 C13 1.277(7) . ?
N3 C24 1.368(5) . ?
N4 C22 1.277(6) . ?
N4 C23 1.343(6) . ?
C1 C2 1.392(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(7) . ?
C3 H3 0.9300 . ?
C4 C12 1.407(7) . ?
C4 C5 1.427(8) . ?
C5 C6 1.348(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.434(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.366(7) . ?
C7 C11 1.403(6) . ?
C8 C9 1.323(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.417(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.445(5) . ?
C13 C14 1.415(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.342(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(8) . ?
C15 H15 0.9300 . ?
C16 C24 1.416(7) . ?
C16 C17 1.458(7) . ?
C17 C18 1.288(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.422(8) . ?
C18 H18 0.9300 . ?
C19 C23 1.400(5) . ?
C19 C20 1.404(8) . ?
C20 C21 1.352(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.428(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.444(6) . ?
C25 C26 1.500(6) . ?
C26 C31 1.382(6) . ?
C26 C27 1.383(5) . ?
C27 C28 1.384(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.402(5) . ?
C29 C32 1.535(6) . ?
C30 C31 1.363(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C34 1.514(8) . ?
C32 C35 1.5298(12) . ?
C32 C33 1.541(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
Cl1 O6 1.408(4) . ?
Cl1 O5 1.415(4) . ?
Cl1 O3 1.417(4) . ?
Cl1 O4 1.426(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 101.14(14) . 2_667 ?
O1 Mn1 N4 100.38(13) . . ?
O2 Mn1 N4 87.43(14) 2_667 . ?
O1 Mn1 N1 93.73(13) . . ?
O2 Mn1 N1 109.98(14) 2_667 . ?
N4 Mn1 N1 155.09(13) . . ?
O1 Mn1 N2 164.63(14) . . ?
O2 Mn1 N2 88.15(14) 2_667 . ?
N4 Mn1 N2 92.17(12) . . ?
N1 Mn1 N2 71.46(12) . . ?
O1 Mn1 N3 83.65(13) . . ?
O2 Mn1 N3 159.87(13) 2_667 . ?
N4 Mn1 N3 72.45(13) . . ?
N1 Mn1 N3 89.00(14) . . ?
N2 Mn1 N3 91.82(13) . . ?
C25 O2 Mn1 144.3(3) . 2_667 ?
C25 O1 Mn1 139.0(3) . . ?
C1 N1 C12 116.3(4) . . ?
C1 N1 Mn1 127.7(3) . . ?
C12 N1 Mn1 115.9(2) . . ?
C11 N2 C10 118.3(4) . . ?
C11 N2 Mn1 117.7(2) . . ?
C10 N2 Mn1 123.6(3) . . ?
C13 N3 C24 118.9(4) . . ?
C13 N3 Mn1 127.7(3) . . ?
C24 N3 Mn1 113.3(3) . . ?
C22 N4 C23 118.1(4) . . ?
C22 N4 Mn1 125.1(3) . . ?
C23 N4 Mn1 116.8(3) . . ?
N1 C1 C2 124.4(5) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 118.2(5) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C12 117.5(5) . . ?
C3 C4 C5 123.1(5) . . ?
C12 C4 C5 119.4(5) . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 122.4(5) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C11 119.4(5) . . ?
C8 C7 C6 122.8(5) . . ?
C11 C7 C6 117.8(4) . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.9(5) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
N2 C10 C9 120.0(5) . . ?
N2 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N2 C11 C7 122.3(4) . . ?
N2 C11 C12 117.2(4) . . ?
C7 C11 C12 120.5(4) . . ?
N1 C12 C4 123.3(4) . . ?
N1 C12 C11 117.6(4) . . ?
C4 C12 C11 119.1(4) . . ?
N3 C13 C14 123.8(5) . . ?
N3 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C15 C14 C13 118.5(6) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 119.6(6) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C24 119.2(5) . . ?
C15 C16 C17 124.8(5) . . ?
C24 C16 C17 116.0(5) . . ?
C18 C17 C16 122.8(5) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C17 C18 C19 122.2(5) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C23 C19 C20 116.3(5) . . ?
C23 C19 C18 119.7(5) . . ?
C20 C19 C18 124.0(4) . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 116.5(6) . . ?
C20 C21 H21 121.7 . . ?
C22 C21 H21 121.7 . . ?
N4 C22 C21 124.7(5) . . ?
N4 C22 H22 117.6 . . ?
C21 C22 H22 117.6 . . ?
N4 C23 C19 123.4(4) . . ?
N4 C23 C24 118.6(3) . . ?
C19 C23 C24 118.0(4) . . ?
N3 C24 C16 120.0(4) . . ?
N3 C24 C23 118.8(4) . . ?
C16 C24 C23 121.2(4) . . ?
O2 C25 O1 125.6(4) . . ?
O2 C25 C26 118.5(3) . . ?
O1 C25 C26 115.8(4) . . ?
C31 C26 C27 118.1(4) . . ?
C31 C26 C25 122.0(3) . . ?
C27 C26 C25 119.9(4) . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 122.4(4) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C28 C29 C30 116.9(4) . . ?
C28 C29 C32 123.2(3) . . ?
C30 C29 C32 119.8(4) . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C26 121.5(3) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
C34 C32 C35 112.1(5) . . ?
C34 C32 C29 110.1(4) . . ?
C35 C32 C29 109.0(4) . . ?
C34 C32 C33 107.1(4) . . ?
C35 C32 C33 107.4(4) . . ?
C29 C32 C33 111.3(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 Cl1 O5 110.2(2) . . ?
O6 Cl1 O3 110.0(3) . . ?
O5 Cl1 O3 107.0(3) . . ?
O6 Cl1 O4 109.3(3) . . ?
O5 Cl1 O4 111.6(3) . . ?
O3 Cl1 O4 108.7(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
C12 N1 C1 C2 4.3(8) . . . . ?
Mn1 N1 C1 C2 -172.0(4) . . . . ?
N1 C1 C2 C3 -6.5(9) . . . . ?
C1 C2 C3 C4 3.9(9) . . . . ?
C2 C3 C4 C12 0.2(9) . . . . ?
C2 C3 C4 C5 -178.4(6) . . . . ?
C3 C4 C5 C6 -179.3(6) . . . . ?
C12 C4 C5 C6 2.2(9) . . . . ?
C4 C5 C6 C7 -1.2(10) . . . . ?
C5 C6 C7 C8 179.6(6) . . . . ?
C5 C6 C7 C11 1.3(9) . . . . ?
C11 C7 C8 C9 -0.5(9) . . . . ?
C6 C7 C8 C9 -178.9(6) . . . . ?
C7 C8 C9 C10 0.6(9) . . . . ?
C11 N2 C10 C9 -4.0(8) . . . . ?
Mn1 N2 C10 C9 -176.6(4) . . . . ?
C8 C9 C10 N2 1.7(9) . . . . ?
C10 N2 C11 C7 4.2(7) . . . . ?
Mn1 N2 C11 C7 177.3(4) . . . . ?
C10 N2 C11 C12 -177.0(4) . . . . ?
Mn1 N2 C11 C12 -4.0(6) . . . . ?
C8 C7 C11 N2 -2.0(8) . . . . ?
C6 C7 C11 N2 176.4(5) . . . . ?
C8 C7 C11 C12 179.3(5) . . . . ?
C6 C7 C11 C12 -2.3(7) . . . . ?
C1 N1 C12 C4 0.3(7) . . . . ?
Mn1 N1 C12 C4 177.0(4) . . . . ?
C1 N1 C12 C11 179.6(4) . . . . ?
Mn1 N1 C12 C11 -3.7(5) . . . . ?
C3 C4 C12 N1 -2.4(8) . . . . ?
C5 C4 C12 N1 176.2(5) . . . . ?
C3 C4 C12 C11 178.2(5) . . . . ?
C5 C4 C12 C11 -3.2(8) . . . . ?
N2 C11 C12 N1 5.1(7) . . . . ?
C7 C11 C12 N1 -176.1(4) . . . . ?
N2 C11 C12 C4 -175.5(4) . . . . ?
C7 C11 C12 C4 3.3(7) . . . . ?
C24 N3 C13 C14 -1.4(7) . . . . ?
Mn1 N3 C13 C14 -177.1(4) . . . . ?
N3 C13 C14 C15 -0.8(8) . . . . ?
C13 C14 C15 C16 2.7(8) . . . . ?
C14 C15 C16 C24 -2.5(7) . . . . ?
C14 C15 C16 C17 178.6(5) . . . . ?
C15 C16 C17 C18 178.8(5) . . . . ?
C24 C16 C17 C18 -0.1(7) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C17 C18 C19 C23 1.5(7) . . . . ?
C17 C18 C19 C20 -178.7(5) . . . . ?
C23 C19 C20 C21 -1.5(7) . . . . ?
C18 C19 C20 C21 178.7(5) . . . . ?
C19 C20 C21 C22 1.5(7) . . . . ?
C23 N4 C22 C21 -0.7(7) . . . . ?
Mn1 N4 C22 C21 -178.6(4) . . . . ?
C20 C21 C22 N4 -0.4(8) . . . . ?
C22 N4 C23 C19 0.6(6) . . . . ?
Mn1 N4 C23 C19 178.7(3) . . . . ?
C22 N4 C23 C24 -175.6(4) . . . . ?
Mn1 N4 C23 C24 2.5(4) . . . . ?
C20 C19 C23 N4 0.4(6) . . . . ?
C18 C19 C23 N4 -179.8(4) . . . . ?
C20 C19 C23 C24 176.6(4) . . . . ?
C18 C19 C23 C24 -3.5(6) . . . . ?
C13 N3 C24 C16 1.5(6) . . . . ?
Mn1 N3 C24 C16 177.8(3) . . . . ?
C13 N3 C24 C23 -177.1(4) . . . . ?
Mn1 N3 C24 C23 -0.7(4) . . . . ?
C15 C16 C24 N3 0.4(6) . . . . ?
C17 C16 C24 N3 179.4(4) . . . . ?
C15 C16 C24 C23 178.9(4) . . . . ?
C17 C16 C24 C23 -2.1(6) . . . . ?
N4 C23 C24 N3 -1.2(5) . . . . ?
C19 C23 C24 N3 -177.6(3) . . . . ?
N4 C23 C24 C16 -179.7(3) . . . . ?
C19 C23 C24 C16 3.9(6) . . . . ?
Mn1 O2 C25 O1 -49.9(8) 2_667 . . . ?
Mn1 O2 C25 C26 125.8(5) 2_667 . . . ?
Mn1 O1 C25 O2 -33.5(8) . . . . ?
Mn1 O1 C25 C26 150.6(4) . . . . ?
O2 C25 C26 C31 -172.7(5) . . . . ?
O1 C25 C26 C31 3.5(6) . . . . ?
O2 C25 C26 C27 7.5(7) . . . . ?
O1 C25 C26 C27 -176.4(4) . . . . ?
C31 C26 C27 C28 3.9(7) . . . . ?
C25 C26 C27 C28 -176.2(5) . . . . ?
C26 C27 C28 C29 -4.6(8) . . . . ?
C27 C28 C29 C30 3.7(8) . . . . ?
C27 C28 C29 C32 -175.8(5) . . . . ?
C28 C29 C30 C31 -2.3(7) . . . . ?
C32 C29 C30 C31 177.2(4) . . . . ?
C29 C30 C31 C26 1.9(7) . . . . ?
C27 C26 C31 C30 -2.6(7) . . . . ?
C25 C26 C31 C30 177.5(5) . . . . ?
C28 C29 C32 C34 116.4(5) . . . . ?
C30 C29 C32 C34 -63.1(5) . . . . ?
C28 C29 C32 C35 -120.3(6) . . . . ?
C30 C29 C32 C35 60.2(6) . . . . ?
C28 C29 C32 C33 -2.1(7) . . . . ?
C30 C29 C32 C33 178.4(4) . . . . ?

_refine_diff_density_max         1.251
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.195

####################################################################### 
# 
# 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_Compound_9
_database_code_depnum_ccdc_archive 'CCDC 1507572'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 Mn N2 O8'
_chemical_formula_sum            'C28 H26 Mn N2 O8'
_chemical_formula_weight         573.45

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   25.088(3)
_cell_length_b                   20.956(3)
_cell_length_c                   20.011(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.342(5)
_cell_angle_gamma                90
_cell_volume                     10278(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9379
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.27

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             4752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.581
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.147
_exptl_absorpt_coefficient_mu    0.569
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118156
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24219
_reflns_number_gt                21104
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+14.3175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.232(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         24219
_refine_ls_number_parameters     1406
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.86959(3) 0.95569(3) 0.59506(3) 0.01408(14) Uani 1 1 d . . . . .
O1 O 0.80934(14) 0.95963(14) 0.50067(18) 0.0194(7) Uani 1 1 d . . . . .
O2 O 0.74814(15) 0.88562(16) 0.51137(18) 0.0344(8) Uani 1 1 d . . . . .
O3 O 0.93252(15) 0.96010(15) 0.68709(19) 0.0198(8) Uani 1 1 d . . . . .
O4 O 0.98824(12) 0.88038(14) 0.67455(15) 0.0221(6) Uani 1 1 d . . . . .
O5 O 0.81866(13) 0.88508(13) 0.62972(15) 0.0181(6) Uani 1 1 d . . . . .
H5A H 0.791806 0.877784 0.599288 0.022 Uiso 1 1 d R U . . .
H5B H 0.814504 0.883819 0.669250 0.022 Uiso 1 1 d R U . . .
O6 O 0.91766(12) 0.88383(14) 0.55567(15) 0.0194(6) Uani 1 1 d . . . . .
H6A H 0.942950 0.876870 0.588271 0.023 Uiso 1 1 d R U . . .
H6B H 0.929976 0.885620 0.519874 0.023 Uiso 1 1 d R U . . .
O7 O 0.66094(13) 0.87600(15) 0.41171(17) 0.0217(7) Uani 1 1 d . . . . .
O8 O 1.07729(14) 0.86634(16) 0.77196(19) 0.0196(7) Uani 1 1 d . . . . .
N1 N 0.82828(18) 1.03942(17) 0.6368(2) 0.0183(9) Uani 1 1 d . . . . .
N2 N 0.90487(15) 1.04499(18) 0.5575(2) 0.0201(8) Uani 1 1 d . . . . .
C1 C 0.7913(2) 1.0372(2) 0.6750(3) 0.0213(11) Uani 1 1 d . . . . .
H1 H 0.781185 0.997351 0.688397 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7664(2) 1.0909(2) 0.6965(3) 0.0272(11) Uani 1 1 d . . . . .
H2 H 0.741247 1.087018 0.724250 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7805(2) 1.1497(2) 0.6751(3) 0.0320(13) Uani 1 1 d . . . . .
H3 H 0.763867 1.186277 0.687360 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8195(2) 1.1550(2) 0.6353(3) 0.0260(11) Uani 1 1 d . . . . .
C5 C 0.8373(3) 1.2153(2) 0.6130(3) 0.0353(14) Uani 1 1 d . . . . .
H5 H 0.821734 1.252975 0.624352 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8768(3) 1.2177(2) 0.5756(3) 0.0376(15) Uani 1 1 d . . . . .
H6 H 0.888421 1.257181 0.562810 0.045 Uiso 1 1 calc R U . . .
C7 C 0.9005(2) 1.1613(2) 0.5558(2) 0.0303(11) Uani 1 1 d . . . . .
C8 C 0.9408(2) 1.1611(3) 0.5154(3) 0.0360(14) Uani 1 1 d . . . . .
H8 H 0.953327 1.199529 0.501276 0.043 Uiso 1 1 calc R U . . .
C9 C 0.9611(2) 1.1052(3) 0.4973(3) 0.0367(12) Uani 1 1 d . . . . .
H9 H 0.987288 1.105060 0.470645 0.044 Uiso 1 1 calc R U . . .
C10 C 0.94204(19) 1.0475(2) 0.5193(2) 0.0280(10) Uani 1 1 d . . . . .
H10 H 0.956100 1.009354 0.506605 0.034 Uiso 1 1 calc R U . . .
C11 C 0.8837(2) 1.1007(2) 0.5757(2) 0.0235(11) Uani 1 1 d . . . . .
C12 C 0.8431(2) 1.0981(2) 0.6167(3) 0.0184(9) Uani 1 1 d . . . . .
C13 C 0.76499(17) 0.92987(19) 0.4800(2) 0.0147(8) Uani 1 1 d D . . . .
C14 C 0.73134(18) 0.95201(18) 0.4113(2) 0.0130(8) Uani 1 1 d D . . . .
C15 C 0.68051(18) 0.9258(2) 0.3801(2) 0.0178(9) Uani 1 1 d . . . . .
C16 C 0.6515(2) 0.9510(2) 0.3183(3) 0.0232(10) Uani 1 1 d . . . . .
H16 H 0.617701 0.934038 0.297968 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6728(2) 1.0015(2) 0.2870(3) 0.0255(11) Uani 1 1 d . . . . .
H17 H 0.653006 1.018003 0.245971 0.031 Uiso 1 1 calc R U . . .
C18 C 0.7234(2) 1.0274(2) 0.3164(3) 0.0220(10) Uani 1 1 d . . . . .
H18 H 0.737969 1.060594 0.295232 0.026 Uiso 1 1 calc R U . . .
C19 C 0.75169(19) 1.00254(19) 0.3783(2) 0.0165(9) Uani 1 1 d . . . . .
H19 H 0.785339 1.020072 0.398443 0.020 Uiso 1 1 calc R U . . .
C20 C 0.6107(2) 0.8467(2) 0.3774(3) 0.0282(11) Uani 1 1 d . . . . .
H20A H 0.601720 0.812595 0.405116 0.042 Uiso 1 1 calc R U . . .
H20B H 0.582061 0.877871 0.370106 0.042 Uiso 1 1 calc R U . . .
H20C H 0.614905 0.829950 0.334177 0.042 Uiso 1 1 calc R U . . .
C21 C 0.97470(16) 0.92645(18) 0.70750(19) 0.0134(7) Uani 1 1 d . . . . .
C22 C 1.00859(18) 0.9432(2) 0.7773(2) 0.0150(9) Uani 1 1 d . . . . .
C23 C 1.05698(19) 0.9115(2) 0.8089(2) 0.0176(9) Uani 1 1 d . . . . .
C24 C 1.0825(2) 0.9272(2) 0.8764(3) 0.0237(10) Uani 1 1 d . . . . .
H24 H 1.113833 0.905396 0.897716 0.028 Uiso 1 1 calc R U . . .
C25 C 1.0617(2) 0.9744(3) 0.9112(3) 0.0274(11) Uani 1 1 d . . . . .
H25 H 1.078839 0.983641 0.956146 0.033 Uiso 1 1 calc R U . . .
C26 C 1.0152(2) 1.0085(2) 0.8801(3) 0.0243(10) Uani 1 1 d . . . . .
H26 H 1.001763 1.041455 0.902953 0.029 Uiso 1 1 calc R U . . .
C27 C 0.9896(2) 0.9917(2) 0.8138(3) 0.0183(9) Uani 1 1 d . . . . .
H27 H 0.958310 1.013809 0.792902 0.022 Uiso 1 1 calc R U . . .
C28 C 1.1247(2) 0.8307(2) 0.8059(3) 0.0222(11) Uani 1 1 d . . . . .
H28A H 1.134747 0.800749 0.774422 0.033 Uiso 1 1 calc R U . . .
H28B H 1.154496 0.859517 0.821723 0.033 Uiso 1 1 calc R U . . .
H28C H 1.116471 0.808085 0.844205 0.033 Uiso 1 1 calc R U . . .
Mn2 Mn 0.61549(2) 0.77689(3) 0.59226(3) 0.01418(14) Uani 1 1 d . . . . .
O9 O 0.55689(15) 0.77689(14) 0.49659(19) 0.0180(7) Uani 1 1 d . . . . .
O10 O 0.48065(11) 0.81692(13) 0.52081(14) 0.0189(6) Uani 1 1 d . . . . .
O11 O 0.67817(15) 0.77597(14) 0.68483(18) 0.0199(7) Uani 1 1 d . . . . .
O12 O 0.72412(13) 0.86708(13) 0.68563(15) 0.0209(6) Uani 1 1 d . . . . .
O13 O 0.55161(12) 0.81402(13) 0.64044(14) 0.0194(6) Uani 1 1 d . . . . .
H13A H 0.523833 0.817356 0.604640 0.023 Uiso 1 1 d R U . . .
H13B H 0.539899 0.829886 0.680317 0.023 Uiso 1 1 d R U . . .
O14 O 0.65338(13) 0.86408(14) 0.56483(16) 0.0211(7) Uani 1 1 d . . . . .
H14A H 0.676402 0.874433 0.605491 0.025 Uiso 1 1 d R U . . .
H14B H 0.670230 0.869960 0.529802 0.025 Uiso 1 1 d R U . . .
O15 O 0.41924(15) 0.87394(15) 0.40801(19) 0.0214(8) Uani 1 1 d . . . . .
O16 O 0.82044(13) 0.87044(15) 0.77496(17) 0.0211(7) Uani 1 1 d . . . . .
N3 N 0.66426(16) 0.70437(17) 0.5437(2) 0.0129(8) Uani 1 1 d . . . . .
N4 N 0.59005(15) 0.67670(16) 0.62109(18) 0.0156(7) Uani 1 1 d . . . . .
C29 C 0.7000(2) 0.7182(2) 0.5045(3) 0.0171(10) Uani 1 1 d . . . . .
H29 H 0.704641 0.760506 0.493091 0.020 Uiso 1 1 calc R U . . .
C30 C 0.7306(2) 0.6709(2) 0.4803(3) 0.0201(10) Uani 1 1 d . . . . .
H30 H 0.754903 0.681803 0.453061 0.024 Uiso 1 1 calc R U . . .
C31 C 0.72425(19) 0.6082(2) 0.4973(2) 0.0175(9) Uani 1 1 d . . . . .
H31 H 0.745089 0.576471 0.482696 0.021 Uiso 1 1 calc R U . . .
C32 C 0.6861(2) 0.5924(2) 0.5367(2) 0.0172(9) Uani 1 1 d . . . . .
C33 C 0.67695(19) 0.5273(2) 0.5548(2) 0.0201(9) Uani 1 1 d . . . . .
H33 H 0.697363 0.494651 0.541197 0.024 Uiso 1 1 calc R U . . .
C34 C 0.63890(19) 0.51344(19) 0.5913(2) 0.0199(9) Uani 1 1 d . . . . .
H34 H 0.632761 0.471152 0.601586 0.024 Uiso 1 1 calc R U . . .
C35 C 0.60796(18) 0.5631(2) 0.6144(2) 0.0182(9) Uani 1 1 d . . . . .
C36 C 0.56721(18) 0.5506(2) 0.6522(2) 0.0220(9) Uani 1 1 d . . . . .
H36 H 0.559197 0.508802 0.662235 0.026 Uiso 1 1 calc R U . . .
C37 C 0.5397(2) 0.6004(2) 0.6737(3) 0.0229(10) Uani 1 1 d . . . . .
H37 H 0.512877 0.592863 0.698381 0.027 Uiso 1 1 calc R U . . .
C38 C 0.55274(18) 0.6631(2) 0.6581(2) 0.0210(8) Uani 1 1 d . . . . .
H38 H 0.534683 0.696639 0.674103 0.025 Uiso 1 1 calc R U . . .
C39 C 0.61676(18) 0.62785(19) 0.5996(2) 0.0155(9) Uani 1 1 d . . . . .
C40 C 0.65672(19) 0.64211(19) 0.5582(2) 0.0141(9) Uani 1 1 d . . . . .
C41 C 0.50829(16) 0.79618(16) 0.4798(2) 0.0137(8) Uani 1 1 d . . . . .
C42 C 0.48134(18) 0.7893(2) 0.4049(2) 0.0137(8) Uani 1 1 d . . . . .
C43 C 0.43695(19) 0.8270(2) 0.3714(2) 0.0157(9) Uani 1 1 d . . . . .
C44 C 0.4130(2) 0.8150(2) 0.3033(3) 0.0246(10) Uani 1 1 d . . . . .
H44 H 0.383320 0.839133 0.281248 0.030 Uiso 1 1 calc R U . . .
C45 C 0.4334(2) 0.7667(3) 0.2681(3) 0.0289(11) Uani 1 1 d . . . . .
H45 H 0.417157 0.758998 0.222497 0.035 Uiso 1 1 calc R U . . .
C46 C 0.4772(2) 0.7303(2) 0.2995(3) 0.0244(10) Uani 1 1 d . . . . .
H46 H 0.490717 0.698369 0.275333 0.029 Uiso 1 1 calc R U . . .
C47 C 0.50093(18) 0.74167(19) 0.3676(2) 0.0160(8) Uani 1 1 d . . . . .
H47 H 0.530547 0.717056 0.388976 0.019 Uiso 1 1 calc R U . . .
C48 C 0.3756(2) 0.9139(2) 0.3743(3) 0.0242(11) Uani 1 1 d . . . . .
H48A H 0.367392 0.944761 0.406099 0.036 Uiso 1 1 calc R U . . .
H48B H 0.386257 0.935590 0.336917 0.036 Uiso 1 1 calc R U . . .
H48C H 0.343919 0.888325 0.357172 0.036 Uiso 1 1 calc R U . . .
C49 C 0.71565(18) 0.81419(19) 0.7109(2) 0.0145(8) Uani 1 1 d . . . . .
C50 C 0.75168(18) 0.7930(2) 0.7780(2) 0.0150(9) Uani 1 1 d . . . . .
C51 C 0.80245(18) 0.82045(19) 0.8083(2) 0.0159(9) Uani 1 1 d . . . . .
C52 C 0.8326(2) 0.7957(2) 0.8694(3) 0.0222(10) Uani 1 1 d . . . . .
H52 H 0.865954 0.814042 0.889475 0.027 Uiso 1 1 calc R U . . .
C53 C 0.8137(2) 0.7445(2) 0.9003(3) 0.0260(11) Uani 1 1 d . . . . .
H53 H 0.834886 0.727931 0.940336 0.031 Uiso 1 1 calc R U . . .
C54 C 0.7635(2) 0.7172(2) 0.8728(3) 0.0208(10) Uani 1 1 d . . . . .
H54 H 0.750166 0.683530 0.894763 0.025 Uiso 1 1 calc R U . . .
C55 C 0.7338(2) 0.7414(2) 0.8117(2) 0.0179(9) Uani 1 1 d . . . . .
H55 H 0.700464 0.722630 0.792355 0.022 Uiso 1 1 calc R U . . .
C56 C 0.8710(2) 0.9001(2) 0.8071(3) 0.0255(10) Uani 1 1 d . . . . .
H56A H 0.878965 0.934215 0.778748 0.038 Uiso 1 1 calc R U . . .
H56B H 0.868014 0.916847 0.850823 0.038 Uiso 1 1 calc R U . . .
H56C H 0.899802 0.869110 0.813272 0.038 Uiso 1 1 calc R U . . .
Mn3 Mn 0.62746(2) 0.29544(3) 0.58614(3) 0.01363(13) Uani 1 1 d . . . . .
O17 O 0.68779(14) 0.28829(15) 0.68086(18) 0.0209(7) Uani 1 1 d . . . . .
O18 O 0.75246(14) 0.35673(16) 0.66951(17) 0.0324(8) Uani 1 1 d . . . . .
O19 O 0.56459(15) 0.29229(14) 0.49450(19) 0.0195(7) Uani 1 1 d . . . . .
O20 O 0.51119(12) 0.37595(14) 0.50329(15) 0.0217(6) Uani 1 1 d . . . . .
O21 O 0.68037(12) 0.36379(13) 0.55197(15) 0.0186(6) Uani 1 1 d . . . . .
H21A H 0.712201 0.364942 0.588161 0.022 Uiso 1 1 d R U . . .
H21B H 0.689619 0.375290 0.509815 0.022 Uiso 1 1 d R U . . .
O22 O 0.58144(12) 0.37057(14) 0.62400(15) 0.0182(6) Uani 1 1 d . . . . .
H22A H 0.554207 0.381442 0.588084 0.022 Uiso 1 1 d R U . . .
H22B H 0.569885 0.368842 0.665029 0.022 Uiso 1 1 d R U . . .
O23 O 0.83935(13) 0.36265(15) 0.77001(17) 0.0233(7) Uani 1 1 d . . . . .
O24 O 0.42054(14) 0.38636(16) 0.40629(19) 0.0209(7) Uani 1 1 d . . . . .
N5 N 0.66527(17) 0.20840(18) 0.5448(2) 0.0169(8) Uani 1 1 d . . . . .
N6 N 0.58938(15) 0.20850(18) 0.62474(19) 0.0192(7) Uani 1 1 d . . . . .
C57 C 0.7016(2) 0.2093(2) 0.5054(3) 0.0220(11) Uani 1 1 d . . . . .
H57 H 0.712050 0.248476 0.490403 0.026 Uiso 1 1 calc R U . . .
C58 C 0.7250(2) 0.1531(3) 0.4853(3) 0.0295(12) Uani 1 1 d . . . . .
H58 H 0.750246 0.155278 0.457480 0.035 Uiso 1 1 calc R U . . .
C59 C 0.7100(2) 0.0956(2) 0.5071(3) 0.0302(11) Uani 1 1 d . U . . .
H59 H 0.725556 0.058193 0.495061 0.036 Uiso 1 1 calc R U . . .
C60 C 0.6706(2) 0.0930(2) 0.5484(3) 0.0265(10) Uani 1 1 d . U . . .
C61 C 0.6517(2) 0.0342(2) 0.5726(3) 0.0338(13) Uani 1 1 d . . . . .
H61 H 0.666400 -0.004275 0.561895 0.041 Uiso 1 1 calc R U . . .
C62 C 0.6132(3) 0.0339(2) 0.6104(3) 0.0341(13) Uani 1 1 d . . . . .
H62 H 0.601238 -0.004858 0.624500 0.041 Uiso 1 1 calc R U . . .
C63 C 0.5904(2) 0.0926(2) 0.6293(2) 0.0269(10) Uani 1 1 d . . . . .
C64 C 0.5503(2) 0.0952(3) 0.6693(3) 0.0344(14) Uani 1 1 d . . . . .
H64 H 0.536812 0.057613 0.683929 0.041 Uiso 1 1 calc R U . . .
C65 C 0.5314(2) 0.1524(2) 0.6863(2) 0.0323(11) Uani 1 1 d . . . . .
H65 H 0.505241 0.154140 0.712982 0.039 Uiso 1 1 calc R U . . .
C66 C 0.55182(18) 0.2088(2) 0.6632(2) 0.0237(9) Uani 1 1 d . . . . .
H66 H 0.538741 0.247830 0.675010 0.028 Uiso 1 1 calc R U . . .
C67 C 0.60823(19) 0.1512(2) 0.6080(2) 0.0193(9) Uani 1 1 d . . . . .
C68 C 0.6492(2) 0.1514(2) 0.5659(3) 0.0192(10) Uani 1 1 d . . . . .
C69 C 0.73321(17) 0.31464(19) 0.7019(2) 0.0150(8) Uani 1 1 d . . . . .
C70 C 0.76576(19) 0.29096(19) 0.7703(2) 0.0157(9) Uani 1 1 d . . . . .
C71 C 0.81753(18) 0.31470(19) 0.8017(2) 0.0156(8) Uani 1 1 d . . . . .
C72 C 0.8450(2) 0.2879(2) 0.8641(3) 0.0218(10) Uani 1 1 d . . . . .
H72 H 0.879349 0.303051 0.885065 0.026 Uiso 1 1 calc R U . . .
C73 C 0.8216(2) 0.2395(2) 0.8943(2) 0.0207(10) Uani 1 1 d . . . . .
H73 H 0.840699 0.221997 0.935151 0.025 Uiso 1 1 calc R U . . .
C74 C 0.7702(2) 0.2164(2) 0.8653(2) 0.0187(9) Uani 1 1 d . . . . .
H74 H 0.754201 0.184220 0.886343 0.022 Uiso 1 1 calc R U . . .
C75 C 0.74320(19) 0.2428(2) 0.8035(2) 0.0167(9) Uani 1 1 d . . . . .
H75 H 0.708635 0.227598 0.783496 0.020 Uiso 1 1 calc R U . . .
C76 C 0.8897(2) 0.3905(2) 0.8055(3) 0.0311(12) Uani 1 1 d . . . . .
H76A H 0.900538 0.423368 0.777801 0.047 Uiso 1 1 calc R U . . .
H76B H 0.884896 0.408453 0.847948 0.047 Uiso 1 1 calc R U . . .
H76C H 0.917455 0.358133 0.814599 0.047 Uiso 1 1 calc R U . . .
C77 C 0.52428(16) 0.32823(18) 0.4721(2) 0.0147(7) Uani 1 1 d . . . . .
C78 C 0.49116(17) 0.31208(19) 0.4012(2) 0.0148(8) Uani 1 1 d . . . . .
C79 C 0.44296(18) 0.3436(2) 0.3690(2) 0.0154(9) Uani 1 1 d . . . . .
C80 C 0.4195(2) 0.3301(2) 0.3008(3) 0.0252(11) Uani 1 1 d . . . . .
H80 H 0.388234 0.351805 0.279061 0.030 Uiso 1 1 calc R U . . .
C81 C 0.4424(2) 0.2842(3) 0.2651(3) 0.0321(12) Uani 1 1 d . . . . .
H81 H 0.426599 0.275982 0.219505 0.039 Uiso 1 1 calc R U . . .
C82 C 0.4884(2) 0.2510(2) 0.2968(3) 0.0271(11) Uani 1 1 d . . . . .
H82 H 0.503150 0.219594 0.273308 0.033 Uiso 1 1 calc R U . . .
C83 C 0.51213(18) 0.2653(2) 0.3643(2) 0.0194(9) Uani 1 1 d . . . . .
H83 H 0.543088 0.242856 0.385728 0.023 Uiso 1 1 calc R U . . .
C84 C 0.3723(2) 0.4194(2) 0.3736(3) 0.0259(11) Uani 1 1 d . . . . .
H84A H 0.361109 0.447763 0.405745 0.039 Uiso 1 1 calc R U . . .
H84B H 0.379492 0.443632 0.335760 0.039 Uiso 1 1 calc R U . . .
H84C H 0.343721 0.389182 0.357264 0.039 Uiso 1 1 calc R U . . .
Mn4 Mn 0.88198(2) 0.47720(3) 0.58921(3) 0.01339(13) Uani 1 1 d . . . . .
O25 O 0.81964(13) 0.48105(13) 0.49598(17) 0.0173(7) Uani 1 1 d . . . . .
O26 O 0.77064(12) 0.39215(13) 0.49493(15) 0.0197(6) Uani 1 1 d . . . . .
O27 O 0.93896(14) 0.47531(14) 0.68629(18) 0.0173(7) Uani 1 1 d . . . . .
O28 O 1.01617(12) 0.43589(13) 0.66421(14) 0.0186(6) Uani 1 1 d . . . . .
O29 O 0.84224(13) 0.39035(13) 0.61418(16) 0.0214(7) Uani 1 1 d . . . . .
H29A H 0.808474 0.386080 0.586525 0.026 Uiso 1 1 d R U . . .
H29B H 0.839904 0.380152 0.659844 0.026 Uiso 1 1 d R U . . .
O30 O 0.94599(11) 0.43871(13) 0.54281(14) 0.0191(6) Uani 1 1 d . . . . .
H30A H 0.971174 0.434824 0.579469 0.023 Uiso 1 1 d R U . . .
H30B H 0.953174 0.409626 0.507517 0.023 Uiso 1 1 d R U . . .
O31 O 0.67335(13) 0.39432(15) 0.40750(17) 0.0203(7) Uani 1 1 d . . . . .
O32 O 1.07358(15) 0.37483(15) 0.7766(2) 0.0219(7) Uani 1 1 d . . . . .
N7 N 0.83394(16) 0.55058(17) 0.6368(2) 0.0141(8) Uani 1 1 d . . . . .
N8 N 0.90936(14) 0.57673(16) 0.55978(18) 0.0164(7) Uani 1 1 d . . . . .
C85 C 0.7977(2) 0.5383(2) 0.6754(3) 0.0170(10) Uani 1 1 d . . . . .
H85 H 0.792141 0.496057 0.686349 0.020 Uiso 1 1 calc R U . . .
C86 C 0.7678(2) 0.5856(2) 0.7001(3) 0.0204(10) Uani 1 1 d . . . . .
H86 H 0.744011 0.574952 0.728210 0.025 Uiso 1 1 calc R U . . .
C87 C 0.7741(2) 0.6480(2) 0.6823(3) 0.0214(10) Uani 1 1 d . . . . .
H87 H 0.753391 0.679937 0.696759 0.026 Uiso 1 1 calc R U . . .
C88 C 0.81187(19) 0.6633(2) 0.6422(2) 0.0168(9) Uani 1 1 d . . . . .
C89 C 0.82174(18) 0.72744(18) 0.6228(2) 0.0192(9) Uani 1 1 d . . . . .
H89 H 0.801536 0.760654 0.635741 0.023 Uiso 1 1 calc R U . . .
C90 C 0.85977(18) 0.7406(2) 0.5861(2) 0.0207(9) Uani 1 1 d . . . . .
H90 H 0.865474 0.782619 0.574585 0.025 Uiso 1 1 calc R U . . .
C91 C 0.89151(18) 0.6907(2) 0.5646(2) 0.0164(8) Uani 1 1 d . . . . .
C92 C 0.93285(17) 0.7019(2) 0.5278(2) 0.0221(9) Uani 1 1 d . . . . .
H92 H 0.941387 0.743451 0.517563 0.026 Uiso 1 1 calc R U . . .
C93 C 0.9602(2) 0.6517(2) 0.5074(3) 0.0220(10) Uani 1 1 d . . . . .
H93 H 0.987260 0.658677 0.482842 0.026 Uiso 1 1 calc R U . . .
C94 C 0.94691(17) 0.5891(2) 0.5242(2) 0.0202(8) Uani 1 1 d . . . . .
H94 H 0.965317 0.555077 0.509520 0.024 Uiso 1 1 calc R U . . .
C95 C 0.88149(16) 0.62624(19) 0.5808(2) 0.0137(8) Uani 1 1 d . . . . .
C96 C 0.84147(18) 0.61271(19) 0.6208(2) 0.0131(8) Uani 1 1 d . . . . .
C97 C 0.78070(18) 0.44422(18) 0.4695(2) 0.0138(8) Uani 1 1 d . . . . .
C98 C 0.74554(18) 0.46708(19) 0.4023(2) 0.0132(8) Uani 1 1 d . . . . .
C99 C 0.69344(18) 0.4419(2) 0.3731(2) 0.0166(9) Uani 1 1 d . . . . .
C100 C 0.6632(2) 0.4670(2) 0.3122(3) 0.0220(10) Uani 1 1 d . . . . .
H100 H 0.628554 0.451049 0.293751 0.026 Uiso 1 1 calc R U . . .
C101 C 0.6849(2) 0.5159(2) 0.2788(3) 0.0212(10) Uani 1 1 d . . . . .
H101 H 0.664641 0.532231 0.237971 0.025 Uiso 1 1 calc R U . . .
C102 C 0.7363(2) 0.5406(2) 0.3061(3) 0.0205(10) Uani 1 1 d . . . . .
H102 H 0.750759 0.573049 0.283702 0.025 Uiso 1 1 calc R U . . .
C103 C 0.76556(18) 0.51595(18) 0.3670(2) 0.0152(8) Uani 1 1 d . . . . .
H103 H 0.799950 0.532591 0.385291 0.018 Uiso 1 1 calc R U . . .
C104 C 0.6231(2) 0.3640(2) 0.3753(3) 0.0259(10) Uani 1 1 d . . . . .
H10A H 0.614037 0.331814 0.405184 0.039 Uiso 1 1 calc R U . . .
H10B H 0.594465 0.395273 0.366084 0.039 Uiso 1 1 calc R U . . .
H10C H 0.627091 0.344685 0.333185 0.039 Uiso 1 1 calc R U . . .
C105 C 0.98723(16) 0.45549(16) 0.7043(2) 0.0139(8) Uani 1 1 d . . . . .
C106 C 1.01200(18) 0.46004(19) 0.7802(2) 0.0150(8) Uani 1 1 d . . . . .
C107 C 1.0542(2) 0.4207(2) 0.8144(3) 0.0198(10) Uani 1 1 d . . . . .
C108 C 1.0738(2) 0.4281(3) 0.8849(3) 0.0301(12) Uani 1 1 d . . . . .
H108 H 1.101342 0.401524 0.907875 0.036 Uiso 1 1 calc R U . . .
C109 C 1.0526(2) 0.4744(3) 0.9204(3) 0.0365(13) Uani 1 1 d . . . . .
H109 H 1.066007 0.478757 0.967227 0.044 Uiso 1 1 calc R U . . .
C110 C 1.0112(2) 0.5148(3) 0.8872(3) 0.0306(12) Uani 1 1 d . . . . .
H110 H 0.997276 0.546607 0.911032 0.037 Uiso 1 1 calc R U . . .
C111 C 0.9915(2) 0.5064(2) 0.8177(3) 0.0220(10) Uani 1 1 d . . . . .
H111 H 0.963481 0.532658 0.795235 0.026 Uiso 1 1 calc R U . . .
C112 C 1.1191(2) 0.3363(2) 0.8101(3) 0.0238(11) Uani 1 1 d . . . . .
H11A H 1.128288 0.306512 0.777879 0.036 Uiso 1 1 calc R U . . .
H11B H 1.149857 0.363286 0.827301 0.036 Uiso 1 1 calc R U . . .
H11C H 1.109366 0.313422 0.847292 0.036 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 O1 2.154(4) . ?
Mn1 O3 2.156(4) . ?
Mn1 O5 2.164(3) . ?
Mn1 O6 2.179(3) . ?
Mn1 N2 2.266(4) . ?
Mn1 N1 2.285(4) . ?
O1 C13 1.265(5) . ?
O2 C13 1.244(5) . ?
O3 C21 1.265(5) . ?
O4 C21 1.256(5) . ?
O5 H5A 0.8201 . ?
O5 H5B 0.8201 . ?
O6 H6A 0.8201 . ?
O6 H6B 0.8394 . ?
O7 C15 1.365(5) . ?
O7 C20 1.437(5) . ?
O8 C23 1.365(6) . ?
O8 C28 1.446(6) . ?
N1 C1 1.322(7) . ?
N1 C12 1.370(6) . ?
N2 C10 1.326(6) . ?
N2 C11 1.365(6) . ?
C1 C2 1.399(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(8) . ?
C3 H3 0.9300 . ?
C4 C12 1.415(7) . ?
C4 C5 1.442(7) . ?
C5 C6 1.365(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.418(8) . ?
C6 H6 0.9300 . ?
C7 C11 1.422(6) . ?
C7 C8 1.423(8) . ?
C8 C9 1.357(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.438(7) . ?
C13 C14 1.523(6) . ?
C14 C19 1.401(6) . ?
C14 C15 1.407(6) . ?
C15 C16 1.397(7) . ?
C16 C17 1.393(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.513(6) . ?
C22 C27 1.395(6) . ?
C22 C23 1.410(6) . ?
C23 C24 1.403(7) . ?
C24 C25 1.376(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Mn2 O9 2.150(4) . ?
Mn2 O11 2.159(4) . ?
Mn2 O13 2.183(3) . ?
Mn2 O14 2.183(3) . ?
Mn2 N3 2.294(4) . ?
Mn2 N4 2.303(3) . ?
O9 C41 1.260(5) . ?
O10 C41 1.260(5) . ?
O11 C49 1.260(6) . ?
O12 C49 1.255(5) . ?
O13 H13A 0.8891 . ?
O13 H13B 0.9663 . ?
O14 H14A 0.9175 . ?
O14 H14B 0.9009 . ?
O15 C43 1.356(5) . ?
O15 C48 1.428(6) . ?
O16 C51 1.370(5) . ?
O16 C56 1.435(6) . ?
N3 C29 1.342(6) . ?
N3 C40 1.359(6) . ?
N4 C38 1.343(6) . ?
N4 C39 1.344(5) . ?
C29 C30 1.401(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.374(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.404(6) . ?
C31 H31 0.9300 . ?
C32 C40 1.397(6) . ?
C32 C33 1.441(6) . ?
C33 C34 1.352(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.432(6) . ?
C34 H34 0.9300 . ?
C35 C39 1.416(6) . ?
C35 C36 1.420(6) . ?
C36 C37 1.371(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.404(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.460(6) . ?
C41 C42 1.513(6) . ?
C42 C47 1.396(6) . ?
C42 C43 1.413(6) . ?
C43 C44 1.391(7) . ?
C44 C45 1.391(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.375(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.388(7) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.516(6) . ?
C50 C55 1.398(6) . ?
C50 C51 1.411(6) . ?
C51 C52 1.393(7) . ?
C52 C53 1.372(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.385(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.385(7) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
Mn3 O19 2.149(4) . ?
Mn3 O21 2.161(3) . ?
Mn3 O17 2.163(4) . ?
Mn3 O22 2.182(3) . ?
Mn3 N6 2.268(4) . ?
Mn3 N5 2.291(4) . ?
O17 C69 1.255(5) . ?
O18 C69 1.252(5) . ?
O19 C77 1.264(5) . ?
O20 C77 1.258(5) . ?
O21 H21A 0.9568 . ?
O21 H21B 0.9525 . ?
O22 H22A 0.9084 . ?
O22 H22B 0.9280 . ?
O23 C71 1.364(5) . ?
O23 C76 1.435(6) . ?
O24 C79 1.362(6) . ?
O24 C84 1.427(6) . ?
N5 C57 1.327(7) . ?
N5 C68 1.357(6) . ?
N6 C66 1.337(6) . ?
N6 C67 1.358(6) . ?
C57 C58 1.413(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.361(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.418(8) . ?
C59 H59 0.9300 . ?
C60 C68 1.410(6) . ?
C60 C61 1.440(7) . ?
C61 C62 1.348(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.441(7) . ?
C62 H62 0.9300 . ?
C63 C67 1.405(6) . ?
C63 C64 1.414(8) . ?
C64 C65 1.359(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.407(6) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.462(7) . ?
C69 C70 1.519(6) . ?
C70 C75 1.394(6) . ?
C70 C71 1.407(6) . ?
C71 C72 1.407(6) . ?
C72 C73 1.375(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.385(7) . ?
C73 H73 0.9300 . ?
C74 C75 1.390(7) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.522(6) . ?
C78 C83 1.397(6) . ?
C78 C79 1.408(6) . ?
C79 C80 1.394(7) . ?
C80 C81 1.393(7) . ?
C80 H80 0.9300 . ?
C81 C82 1.380(8) . ?
C81 H81 0.9300 . ?
C82 C83 1.388(7) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
Mn4 O27 2.152(4) . ?
Mn4 O25 2.165(3) . ?
Mn4 O30 2.175(3) . ?
Mn4 O29 2.184(3) . ?
Mn4 N7 2.284(4) . ?
Mn4 N8 2.311(3) . ?
O25 C97 1.269(5) . ?
O26 C97 1.252(5) . ?
O27 C105 1.258(5) . ?
O28 C105 1.260(5) . ?
O29 H29A 0.9118 . ?
O29 H29B 0.9523 . ?
O30 H30A 0.8635 . ?
O30 H30B 0.9784 . ?
O31 C99 1.367(5) . ?
O31 C104 1.436(6) . ?
O32 C107 1.375(6) . ?
O32 C112 1.441(6) . ?
N7 C85 1.337(6) . ?
N7 C96 1.363(5) . ?
N8 C94 1.323(5) . ?
N8 C95 1.367(5) . ?
C85 C86 1.395(7) . ?
C85 H85 0.9300 . ?
C86 C87 1.374(7) . ?
C86 H86 0.9300 . ?
C87 C88 1.405(6) . ?
C87 H87 0.9300 . ?
C88 C96 1.412(6) . ?
C88 C89 1.435(6) . ?
C89 C90 1.350(6) . ?
C89 H89 0.9300 . ?
C90 C91 1.435(6) . ?
C90 H90 0.9300 . ?
C91 C92 1.414(6) . ?
C91 C95 1.423(6) . ?
C92 C93 1.366(7) . ?
C92 H92 0.9300 . ?
C93 C94 1.412(6) . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
C95 C96 1.440(6) . ?
C97 C98 1.520(6) . ?
C98 C103 1.396(6) . ?
C98 C99 1.415(6) . ?
C99 C100 1.394(7) . ?
C100 C101 1.397(6) . ?
C100 H100 0.9300 . ?
C101 C102 1.388(7) . ?
C101 H101 0.9300 . ?
C102 C103 1.383(7) . ?
C102 H102 0.9300 . ?
C103 H103 0.9300 . ?
C104 H10A 0.9600 . ?
C104 H10B 0.9600 . ?
C104 H10C 0.9600 . ?
C105 C106 1.517(6) . ?
C106 C111 1.391(6) . ?
C106 C107 1.399(6) . ?
C107 C108 1.399(7) . ?
C108 C109 1.375(8) . ?
C108 H108 0.9300 . ?
C109 C110 1.393(8) . ?
C109 H109 0.9300 . ?
C110 C111 1.384(7) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O3 174.78(12) . . ?
O1 Mn1 O5 87.44(12) . . ?
O3 Mn1 O5 97.48(13) . . ?
O1 Mn1 O6 92.76(12) . . ?
O3 Mn1 O6 88.73(12) . . ?
O5 Mn1 O6 93.08(11) . . ?
O1 Mn1 N2 85.87(13) . . ?
O3 Mn1 N2 88.95(14) . . ?
O5 Mn1 N2 166.01(13) . . ?
O6 Mn1 N2 99.50(13) . . ?
O1 Mn1 N1 90.17(14) . . ?
O3 Mn1 N1 87.79(14) . . ?
O5 Mn1 N1 93.61(13) . . ?
O6 Mn1 N1 172.82(14) . . ?
N2 Mn1 N1 74.16(14) . . ?
C13 O1 Mn1 132.2(3) . . ?
C21 O3 Mn1 131.4(3) . . ?
Mn1 O5 H5A 109.7 . . ?
Mn1 O5 H5B 122.5 . . ?
H5A O5 H5B 117.2 . . ?
Mn1 O6 H6A 103.2 . . ?
Mn1 O6 H6B 127.6 . . ?
H6A O6 H6B 108.9 . . ?
C15 O7 C20 118.1(4) . . ?
C23 O8 C28 117.9(4) . . ?
C1 N1 C12 117.9(4) . . ?
C1 N1 Mn1 127.9(3) . . ?
C12 N1 Mn1 114.2(3) . . ?
C10 N2 C11 118.9(4) . . ?
C10 N2 Mn1 126.6(3) . . ?
C11 N2 Mn1 114.5(3) . . ?
N1 C1 C2 124.4(5) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 117.6(5) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C12 117.9(5) . . ?
C3 C4 C5 123.2(5) . . ?
C12 C4 C5 118.9(5) . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C11 119.9(5) . . ?
C6 C7 C8 123.6(5) . . ?
C11 C7 C8 116.5(5) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.1(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.8(5) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 C7 122.1(5) . . ?
N2 C11 C12 119.0(4) . . ?
C7 C11 C12 118.9(5) . . ?
N1 C12 C4 121.6(5) . . ?
N1 C12 C11 118.1(4) . . ?
C4 C12 C11 120.3(4) . . ?
O2 C13 O1 124.9(4) . . ?
O2 C13 C14 120.0(4) . . ?
O1 C13 C14 115.1(4) . . ?
C19 C14 C15 118.2(4) . . ?
C19 C14 C13 117.9(4) . . ?
C15 C14 C13 123.9(4) . . ?
O7 C15 C16 122.0(4) . . ?
O7 C15 C14 118.3(4) . . ?
C16 C15 C14 119.7(4) . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 118.6(4) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C14 122.3(4) . . ?
C18 C19 H19 118.8 . . ?
C14 C19 H19 118.8 . . ?
O7 C20 H20A 109.5 . . ?
O7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 O3 124.1(4) . . ?
O4 C21 C22 120.1(3) . . ?
O3 C21 C22 115.8(4) . . ?
C27 C22 C23 117.8(4) . . ?
C27 C22 C21 117.8(4) . . ?
C23 C22 C21 124.4(4) . . ?
O8 C23 C24 122.5(4) . . ?
O8 C23 C22 117.9(4) . . ?
C24 C23 C22 119.6(4) . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.9(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 117.9(5) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C26 C27 C22 123.0(5) . . ?
C26 C27 H27 118.5 . . ?
C22 C27 H27 118.5 . . ?
O8 C28 H28A 109.5 . . ?
O8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O9 Mn2 O11 176.49(14) . . ?
O9 Mn2 O13 88.08(12) . . ?
O11 Mn2 O13 95.34(12) . . ?
O9 Mn2 O14 91.58(12) . . ?
O11 Mn2 O14 86.95(12) . . ?
O13 Mn2 O14 102.30(12) . . ?
O9 Mn2 N3 87.00(14) . . ?
O11 Mn2 N3 90.07(14) . . ?
O13 Mn2 N3 158.77(13) . . ?
O14 Mn2 N3 98.48(13) . . ?
O9 Mn2 N4 92.85(12) . . ?
O11 Mn2 N4 88.11(12) . . ?
O13 Mn2 N4 86.87(12) . . ?
O14 Mn2 N4 169.95(12) . . ?
N3 Mn2 N4 72.77(13) . . ?
C41 O9 Mn2 132.6(3) . . ?
C49 O11 Mn2 133.8(3) . . ?
Mn2 O13 H13A 101.3 . . ?
Mn2 O13 H13B 150.3 . . ?
H13A O13 H13B 108.3 . . ?
Mn2 O14 H14A 101.6 . . ?
Mn2 O14 H14B 127.7 . . ?
H14A O14 H14B 110.3 . . ?
C43 O15 C48 118.5(4) . . ?
C51 O16 C56 117.7(4) . . ?
C29 N3 C40 118.2(4) . . ?
C29 N3 Mn2 126.0(3) . . ?
C40 N3 Mn2 115.7(3) . . ?
C38 N4 C39 118.0(4) . . ?
C38 N4 Mn2 126.5(3) . . ?
C39 N4 Mn2 115.5(3) . . ?
N3 C29 C30 122.2(4) . . ?
N3 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 119.5(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C40 C32 C31 117.7(4) . . ?
C40 C32 C33 120.3(4) . . ?
C31 C32 C33 121.9(4) . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.8(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C39 C35 C36 116.8(4) . . ?
C39 C35 C34 120.6(4) . . ?
C36 C35 C34 122.6(4) . . ?
C37 C36 C35 119.6(4) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 119.1(4) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
N4 C38 C37 123.0(4) . . ?
N4 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
N4 C39 C35 123.5(4) . . ?
N4 C39 C40 118.4(4) . . ?
C35 C39 C40 118.1(4) . . ?
N3 C40 C32 122.9(4) . . ?
N3 C40 C39 117.5(4) . . ?
C32 C40 C39 119.6(4) . . ?
O9 C41 O10 124.9(4) . . ?
O9 C41 C42 115.8(4) . . ?
O10 C41 C42 119.1(4) . . ?
C47 C42 C43 118.6(4) . . ?
C47 C42 C41 117.6(4) . . ?
C43 C42 C41 123.7(4) . . ?
O15 C43 C44 122.6(4) . . ?
O15 C43 C42 117.8(4) . . ?
C44 C43 C42 119.6(4) . . ?
C43 C44 C45 120.0(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 121.1(5) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 119.1(4) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C46 C47 C42 121.5(4) . . ?
C46 C47 H47 119.3 . . ?
C42 C47 H47 119.3 . . ?
O15 C48 H48A 109.5 . . ?
O15 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O15 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O12 C49 O11 124.7(4) . . ?
O12 C49 C50 119.7(4) . . ?
O11 C49 C50 115.6(4) . . ?
C55 C50 C51 117.5(4) . . ?
C55 C50 C49 117.5(4) . . ?
C51 C50 C49 125.0(4) . . ?
O16 C51 C52 122.6(4) . . ?
O16 C51 C50 117.6(4) . . ?
C52 C51 C50 119.8(4) . . ?
C53 C52 C51 120.7(5) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 121.2(5) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C53 118.1(4) . . ?
C55 C54 H54 121.0 . . ?
C53 C54 H54 121.0 . . ?
C54 C55 C50 122.8(5) . . ?
C54 C55 H55 118.6 . . ?
C50 C55 H55 118.6 . . ?
O16 C56 H56A 109.5 . . ?
O16 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O16 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O19 Mn3 O21 97.98(12) . . ?
O19 Mn3 O17 173.71(12) . . ?
O21 Mn3 O17 87.77(12) . . ?
O19 Mn3 O22 88.40(12) . . ?
O21 Mn3 O22 92.18(11) . . ?
O17 Mn3 O22 93.95(12) . . ?
O19 Mn3 N6 88.87(13) . . ?
O21 Mn3 N6 166.46(12) . . ?
O17 Mn3 N6 84.99(12) . . ?
O22 Mn3 N6 99.71(13) . . ?
O19 Mn3 N5 87.27(14) . . ?
O21 Mn3 N5 94.80(13) . . ?
O17 Mn3 N5 89.72(14) . . ?
O22 Mn3 N5 172.23(14) . . ?
N6 Mn3 N5 73.76(13) . . ?
C69 O17 Mn3 132.8(3) . . ?
C77 O19 Mn3 132.0(3) . . ?
Mn3 O21 H21A 104.3 . . ?
Mn3 O21 H21B 136.9 . . ?
H21A O21 H21B 110.0 . . ?
Mn3 O22 H22A 105.7 . . ?
Mn3 O22 H22B 124.6 . . ?
H22A O22 H22B 112.7 . . ?
C71 O23 C76 117.9(4) . . ?
C79 O24 C84 118.5(4) . . ?
C57 N5 C68 119.0(4) . . ?
C57 N5 Mn3 126.4(3) . . ?
C68 N5 Mn3 114.6(3) . . ?
C66 N6 C67 118.1(4) . . ?
C66 N6 Mn3 126.3(3) . . ?
C67 N6 Mn3 115.6(3) . . ?
N5 C57 C58 122.4(5) . . ?
N5 C57 H57 118.8 . . ?
C58 C57 H57 118.8 . . ?
C59 C58 C57 119.2(5) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C60 119.7(5) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C68 C60 C59 117.4(5) . . ?
C68 C60 C61 119.3(5) . . ?
C59 C60 C61 123.3(5) . . ?
C62 C61 C60 121.3(4) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C61 C62 C63 121.0(4) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C67 C63 C64 116.6(5) . . ?
C67 C63 C62 119.8(5) . . ?
C64 C63 C62 123.6(4) . . ?
C65 C64 C63 120.4(4) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 119.1(5) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
N6 C66 C65 122.4(4) . . ?
N6 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
N6 C67 C63 123.3(4) . . ?
N6 C67 C68 117.7(4) . . ?
C63 C67 C68 119.0(4) . . ?
N5 C68 C60 122.2(5) . . ?
N5 C68 C67 118.2(4) . . ?
C60 C68 C67 119.5(4) . . ?
O18 C69 O17 124.0(4) . . ?
O18 C69 C70 120.3(4) . . ?
O17 C69 C70 115.7(4) . . ?
C75 C70 C71 118.3(4) . . ?
C75 C70 C69 118.1(4) . . ?
C71 C70 C69 123.6(4) . . ?
O23 C71 C72 122.5(4) . . ?
O23 C71 C70 118.5(4) . . ?
C72 C71 C70 119.0(4) . . ?
C73 C72 C71 120.7(5) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 121.4(5) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C73 C74 C75 117.8(4) . . ?
C73 C74 H74 121.1 . . ?
C75 C74 H74 121.1 . . ?
C74 C75 C70 122.8(4) . . ?
C74 C75 H75 118.6 . . ?
C70 C75 H75 118.6 . . ?
O23 C76 H76A 109.5 . . ?
O23 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O23 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O20 C77 O19 124.9(4) . . ?
O20 C77 C78 119.4(3) . . ?
O19 C77 C78 115.7(4) . . ?
C83 C78 C79 118.1(4) . . ?
C83 C78 C77 117.2(4) . . ?
C79 C78 C77 124.6(4) . . ?
O24 C79 C80 122.2(4) . . ?
O24 C79 C78 118.2(4) . . ?
C80 C79 C78 119.7(4) . . ?
C81 C80 C79 120.5(5) . . ?
C81 C80 H80 119.7 . . ?
C79 C80 H80 119.7 . . ?
C82 C81 C80 120.6(5) . . ?
C82 C81 H81 119.7 . . ?
C80 C81 H81 119.7 . . ?
C81 C82 C83 118.8(5) . . ?
C81 C82 H82 120.6 . . ?
C83 C82 H82 120.6 . . ?
C82 C83 C78 122.3(4) . . ?
C82 C83 H83 118.9 . . ?
C78 C83 H83 118.9 . . ?
O24 C84 H84A 109.5 . . ?
O24 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O24 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O27 Mn4 O25 175.41(13) . . ?
O27 Mn4 O30 88.27(12) . . ?
O25 Mn4 O30 96.28(11) . . ?
O27 Mn4 O29 91.48(12) . . ?
O25 Mn4 O29 86.98(12) . . ?
O30 Mn4 O29 101.74(11) . . ?
O27 Mn4 N7 86.78(14) . . ?
O25 Mn4 N7 89.20(14) . . ?
O30 Mn4 N7 158.68(13) . . ?
O29 Mn4 N7 99.10(13) . . ?
O27 Mn4 N8 94.03(12) . . ?
O25 Mn4 N8 86.91(12) . . ?
O30 Mn4 N8 86.51(12) . . ?
O29 Mn4 N8 170.22(12) . . ?
N7 Mn4 N8 73.19(13) . . ?
C97 O25 Mn4 133.4(3) . . ?
C105 O27 Mn4 132.7(3) . . ?
Mn4 O29 H29A 110.7 . . ?
Mn4 O29 H29B 122.1 . . ?
H29A O29 H29B 108.7 . . ?
Mn4 O30 H30A 98.4 . . ?
Mn4 O30 H30B 143.7 . . ?
H30A O30 H30B 109.9 . . ?
C99 O31 C104 118.7(4) . . ?
C107 O32 C112 118.3(4) . . ?
C85 N7 C96 117.7(4) . . ?
C85 N7 Mn4 126.6(3) . . ?
C96 N7 Mn4 115.7(3) . . ?
C94 N8 C95 119.2(4) . . ?
C94 N8 Mn4 126.8(3) . . ?
C95 N8 Mn4 114.0(3) . . ?
N7 C85 C86 123.5(4) . . ?
N7 C85 H85 118.3 . . ?
C86 C85 H85 118.3 . . ?
C87 C86 C85 118.9(4) . . ?
C87 C86 H86 120.5 . . ?
C85 C86 H86 120.5 . . ?
C86 C87 C88 119.6(4) . . ?
C86 C87 H87 120.2 . . ?
C88 C87 H87 120.2 . . ?
C87 C88 C96 117.7(4) . . ?
C87 C88 C89 123.0(4) . . ?
C96 C88 C89 119.3(4) . . ?
C90 C89 C88 121.3(4) . . ?
C90 C89 H89 119.3 . . ?
C88 C89 H89 119.3 . . ?
C89 C90 C91 121.1(4) . . ?
C89 C90 H90 119.5 . . ?
C91 C90 H90 119.5 . . ?
C92 C91 C95 117.5(4) . . ?
C92 C91 C90 123.4(4) . . ?
C95 C91 C90 119.1(4) . . ?
C93 C92 C91 120.0(4) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 119.0(4) . . ?
C92 C93 H93 120.5 . . ?
C94 C93 H93 120.5 . . ?
N8 C94 C93 122.8(4) . . ?
N8 C94 H94 118.6 . . ?
C93 C94 H94 118.6 . . ?
N8 C95 C91 121.6(4) . . ?
N8 C95 C96 119.0(4) . . ?
C91 C95 C96 119.4(4) . . ?
N7 C96 C88 122.6(4) . . ?
N7 C96 C95 117.8(4) . . ?
C88 C96 C95 119.6(4) . . ?
O26 C97 O25 124.4(4) . . ?
O26 C97 C98 120.3(4) . . ?
O25 C97 C98 115.3(4) . . ?
C103 C98 C99 117.8(4) . . ?
C103 C98 C97 118.4(4) . . ?
C99 C98 C97 123.9(4) . . ?
O31 C99 C100 121.6(4) . . ?
O31 C99 C98 118.2(4) . . ?
C100 C99 C98 120.1(4) . . ?
C99 C100 C101 120.0(5) . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C102 C101 C100 120.6(5) . . ?
C102 C101 H101 119.7 . . ?
C100 C101 H101 119.7 . . ?
C103 C102 C101 118.8(4) . . ?
C103 C102 H102 120.6 . . ?
C101 C102 H102 120.6 . . ?
C102 C103 C98 122.6(4) . . ?
C102 C103 H103 118.7 . . ?
C98 C103 H103 118.7 . . ?
O31 C104 H10A 109.5 . . ?
O31 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
O31 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
O27 C105 O28 125.2(4) . . ?
O27 C105 C106 115.4(3) . . ?
O28 C105 C106 119.3(4) . . ?
C111 C106 C107 118.4(4) . . ?
C111 C106 C105 117.7(4) . . ?
C107 C106 C105 123.9(4) . . ?
O32 C107 C108 122.9(5) . . ?
O32 C107 C106 117.5(4) . . ?
C108 C107 C106 119.6(4) . . ?
C109 C108 C107 120.5(5) . . ?
C109 C108 H108 119.7 . . ?
C107 C108 H108 119.7 . . ?
C108 C109 C110 120.9(5) . . ?
C108 C109 H109 119.6 . . ?
C110 C109 H109 119.6 . . ?
C111 C110 C109 118.1(5) . . ?
C111 C110 H110 120.9 . . ?
C109 C110 H110 120.9 . . ?
C110 C111 C106 122.5(5) . . ?
C110 C111 H111 118.7 . . ?
C106 C111 H111 118.7 . . ?
O32 C112 H11A 109.5 . . ?
O32 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
O32 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?

_refine_diff_density_max         0.753
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.070

