# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ddds144
_database_code_depnum_ccdc_archive 'CCDC 1052606'
_audit_update_record             
;
2015-03-06 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H15 Cl Cu N2 O'
_chemical_formula_sum            'C15 H15 Cl Cu N2 O'
_chemical_formula_weight         338.28

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'
Cu Cu 0.3201 1.2651 '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                   7.0197(3)
_cell_length_b                   24.9592(19)
_cell_length_c                   8.1874(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.001(6)
_cell_angle_gamma                90
_cell_volume                     1420.52(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1959
_cell_measurement_theta_min      2.9350
_cell_measurement_theta_max      24.9120

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.721
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.97810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'89 images, ΔΦ 2.0° '
'29 images, ΔΦ 2.0° (2nd orientation)'
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11403
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.930
_diffrn_reflns_theta_max         25.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2567
_reflns_number_gt                1763
_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;



_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)+(0.0200P)²+15.1952P] 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         2567
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.1663
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
Cu1 Cu 0.68873(13) 0.24974(4) 0.20801(12) 0.0366(3) Uani 1 1 d . . . . .
Cl2 Cl 0.9033(3) 0.23546(8) 0.0266(3) 0.0417(5) Uani 1 1 d . . . . .
O3 O 0.6789(7) 0.3243(2) 0.1535(7) 0.0398(14) Uani 1 1 d . . . . .
C4 C 0.5569(11) 0.3608(4) 0.1925(9) 0.039(2) Uani 1 1 d . . . . .
C5 C 0.5968(13) 0.4152(4) 0.1705(11) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.7074 0.4247 0.1268 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4770(15) 0.4547(4) 0.2116(12) 0.062(3) Uani 1 1 d . . . . .
H6 H 0.5068 0.4905 0.1951 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3098(15) 0.4417(4) 0.2786(13) 0.066(3) Uani 1 1 d . . . . .
H7 H 0.2292 0.4685 0.3086 0.079 Uiso 1 1 calc R U . . .
C8 C 0.2680(13) 0.3896(4) 0.2985(11) 0.055(3) Uani 1 1 d . . . . .
H8 H 0.1562 0.3810 0.3417 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3863(11) 0.3476(4) 0.2566(9) 0.040(2) Uani 1 1 d . . . . .
C10 C 0.3291(11) 0.2939(4) 0.2837(9) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.2082 0.2892 0.3159 0.049 Uiso 1 1 calc R U . . .
N11 N 0.4272(8) 0.2516(3) 0.2681(7) 0.0362(15) Uani 1 1 d . . . . .
C12 C 0.3481(10) 0.1991(4) 0.3046(11) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.2168 0.1958 0.2502 0.052 Uiso 1 1 calc R U . . .
H12B H 0.3480 0.1952 0.4225 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4722(11) 0.1567(4) 0.2429(11) 0.045(2) Uani 1 1 d . . . . .
H13A H 0.4474 0.1223 0.2908 0.054 Uiso 1 1 calc R U . . .
H13B H 0.4437 0.1537 0.1238 0.054 Uiso 1 1 calc R U . . .
N14 N 0.6764(8) 0.1721(3) 0.2910(8) 0.0347(15) Uani 1 1 d . . . . .
H14 H 0.6921 0.1751 0.4114 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8121(11) 0.1312(3) 0.2581(9) 0.0341(18) Uani 1 1 d . . . . .
C16 C 0.9585(11) 0.1175(4) 0.3808(10) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.9690 0.1342 0.4833 0.052 Uiso 1 1 calc R U . . .
C17 C 1.0900(12) 0.0788(4) 0.3501(12) 0.051(2) Uani 1 1 d . . . . .
H17 H 1.1872 0.0687 0.4335 0.062 Uiso 1 1 calc R U . . .
C18 C 1.0787(13) 0.0551(4) 0.1987(13) 0.055(3) Uani 1 1 d . . . . .
H18 H 1.1693 0.0296 0.1786 0.066 Uiso 1 1 calc R U . . .
C19 C 0.9325(14) 0.0691(4) 0.0759(11) 0.052(2) Uani 1 1 d . . . . .
H19 H 0.9243 0.0531 -0.0274 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7996(13) 0.1065(4) 0.1059(11) 0.048(2) Uani 1 1 d . . . . .
H20 H 0.7000 0.1155 0.0233 0.057 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
Cu1 O3 1.912(6) . ?
Cu1 N11 1.967(6) . ?
Cu1 N14 2.060(7) . ?
Cu1 Cl2 2.286(2) . ?
O3 C4 1.320(9) . ?
C4 C5 1.404(12) . ?
C4 C9 1.411(10) . ?
C5 C6 1.368(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.348(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.410(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.426(12) . ?
C10 N11 1.276(10) . ?
C10 H10 0.9300 . ?
N11 C12 1.470(10) . ?
C12 C13 1.503(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N14 1.483(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N14 C15 1.446(9) . ?
N14 H14 0.9800 . ?
C15 C16 1.376(11) . ?
C15 C20 1.382(11) . ?
C16 C17 1.384(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

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
O3 Cu1 N11 91.8(3) . . ?
O3 Cu1 N14 172.2(2) . . ?
N11 Cu1 N14 81.7(3) . . ?
O3 Cu1 Cl2 90.32(16) . . ?
N11 Cu1 Cl2 152.75(19) . . ?
N14 Cu1 Cl2 97.42(18) . . ?
C4 O3 Cu1 128.2(5) . . ?
O3 C4 C5 119.3(7) . . ?
O3 C4 C9 122.8(8) . . ?
C5 C4 C9 117.9(8) . . ?
C6 C5 C4 121.7(9) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 120.4(10) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 118.6(9) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 122.9(9) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C4 118.5(9) . . ?
C8 C9 C10 118.2(8) . . ?
C4 C9 C10 123.3(8) . . ?
N11 C10 C9 126.5(8) . . ?
N11 C10 H10 116.8 . . ?
C9 C10 H10 116.8 . . ?
C10 N11 C12 119.5(6) . . ?
C10 N11 Cu1 125.5(6) . . ?
C12 N11 Cu1 115.0(5) . . ?
N11 C12 C13 107.9(6) . . ?
N11 C12 H12A 110.1 . . ?
C13 C12 H12A 110.1 . . ?
N11 C12 H12B 110.1 . . ?
C13 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
N14 C13 C12 108.2(7) . . ?
N14 C13 H13A 110.1 . . ?
C12 C13 H13A 110.1 . . ?
N14 C13 H13B 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C15 N14 C13 113.9(6) . . ?
C15 N14 Cu1 122.9(5) . . ?
C13 N14 Cu1 103.9(5) . . ?
C15 N14 H14 104.8 . . ?
C13 N14 H14 104.8 . . ?
Cu1 N14 H14 104.8 . . ?
C16 C15 C20 119.6(8) . . ?
C16 C15 N14 119.0(7) . . ?
C20 C15 N14 121.4(7) . . ?
C15 C16 C17 119.4(8) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.7(9) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.8(9) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.0(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.5(8) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?

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
Cu1 O3 C4 C5 166.9(6) . . . . ?
Cu1 O3 C4 C9 -12.9(10) . . . . ?
O3 C4 C5 C6 -178.8(8) . . . . ?
C9 C4 C5 C6 1.0(12) . . . . ?
C4 C5 C6 C7 0.3(15) . . . . ?
C5 C6 C7 C8 -1.2(16) . . . . ?
C6 C7 C8 C9 0.7(16) . . . . ?
C7 C8 C9 C4 0.6(14) . . . . ?
C7 C8 C9 C10 179.6(9) . . . . ?
O3 C4 C9 C8 178.3(7) . . . . ?
C5 C4 C9 C8 -1.5(11) . . . . ?
O3 C4 C9 C10 -0.6(12) . . . . ?
C5 C4 C9 C10 179.6(7) . . . . ?
C8 C9 C10 N11 -172.7(8) . . . . ?
C4 C9 C10 N11 6.2(13) . . . . ?
C9 C10 N11 C12 178.7(7) . . . . ?
C9 C10 N11 Cu1 1.8(11) . . . . ?
C10 N11 C12 C13 168.4(7) . . . . ?
Cu1 N11 C12 C13 -14.5(8) . . . . ?
N11 C12 C13 N14 43.9(9) . . . . ?
C12 C13 N14 C15 172.3(6) . . . . ?
C12 C13 N14 Cu1 -51.5(7) . . . . ?
C13 N14 C15 C16 -131.4(8) . . . . ?
Cu1 N14 C15 C16 101.8(7) . . . . ?
C13 N14 C15 C20 49.8(10) . . . . ?
Cu1 N14 C15 C20 -77.1(9) . . . . ?
C20 C15 C16 C17 -0.7(12) . . . . ?
N14 C15 C16 C17 -179.5(7) . . . . ?
C15 C16 C17 C18 1.7(13) . . . . ?
C16 C17 C18 C19 -1.3(14) . . . . ?
C17 C18 C19 C20 0.0(14) . . . . ?
C18 C19 C20 C15 1.0(14) . . . . ?
C16 C15 C20 C19 -0.7(13) . . . . ?
N14 C15 C20 C19 178.1(8) . . . . ?

_refine_diff_density_max         1.174
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1827168'
_audit_update_record             
;
2018-03-05 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Cl Mn N4 O2'
_chemical_formula_weight         568.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   9.4779(8)
_cell_length_b                   19.2235(17)
_cell_length_c                   28.921(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5269.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    430
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      25.60

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.638
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97358
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_av_R_equivalents  0.1639
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.408
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5427
_reflns_number_gt                2992
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0347P)²+5.8661P] 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         5427
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
C26 C 0.8250(5) -0.0792(3) 0.97126(15) 0.0585(14) Uani 1 1 d . . . . .
H26 H 0.853146 -0.073031 1.002516 0.070 Uiso 1 1 calc R U . . .
C25 C 0.7196(5) -0.0384(2) 0.95243(15) 0.0511(12) Uani 1 1 d . . . . .
H25 H 0.672052 -0.005362 0.971238 0.061 Uiso 1 1 calc R U . . .
C28 C 0.8518(4) -0.1367(2) 0.89829(13) 0.0373(10) Uani 1 1 d . . . . .
H28 H 0.896355 -0.171381 0.880033 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7503(4) -0.09404(18) 0.87872(12) 0.0285(8) Uani 1 1 d . . . . .
C24 C 0.6832(4) -0.0453(2) 0.90674(14) 0.0385(10) Uani 1 1 d . . . . .
H24 H 0.611499 -0.016505 0.894086 0.046 Uiso 1 1 calc R U . . .
C27 C 0.8887(5) -0.1289(2) 0.94418(13) 0.0497(12) Uani 1 1 d . . . . .
H27 H 0.958856 -0.158286 0.957194 0.060 Uiso 1 1 calc R U . . .
C12 C 0.9126(3) 0.14662(18) 0.82891(11) 0.0236(8) Uani 1 1 d . . . . .
C13 C 0.9019(4) 0.21427(18) 0.84667(12) 0.0283(8) Uani 1 1 d . . . . .
H13 H 0.885476 0.252227 0.826340 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9150(4) 0.2260(2) 0.89348(13) 0.0352(10) Uani 1 1 d . . . . .
H14 H 0.907561 0.272147 0.904930 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9386(4) 0.1721(2) 0.92420(13) 0.0364(10) Uani 1 1 d . . . . .
H15 H 0.947697 0.181051 0.956362 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9489(4) 0.1052(2) 0.90749(12) 0.0298(9) Uani 1 1 d . . . . .
H16 H 0.965535 0.067884 0.928321 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9349(3) 0.09143(18) 0.85985(11) 0.0225(8) Uani 1 1 d . . . . .
C18 C 0.9522(3) 0.02048(18) 0.84472(11) 0.0239(8) Uani 1 1 d . . . . .
H18 H 0.981812 -0.012068 0.867456 0.029 Uiso 1 1 calc R U . . .
C20 C 0.9561(4) -0.07910(16) 0.79765(12) 0.0258(8) Uani 1 1 d . . . . .
H20A H 1.017891 -0.096087 0.822832 0.031 Uiso 1 1 calc R U . . .
H20B H 1.005396 -0.087167 0.767948 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8172(4) -0.12063(18) 0.79806(11) 0.0281(9) Uani 1 1 d . . . . .
H21A H 0.773699 -0.117352 0.767011 0.034 Uiso 1 1 calc R U . . .
H21B H 0.839697 -0.170197 0.803687 0.034 Uiso 1 1 calc R U . . .
C32 C 0.8254(3) -0.03234(18) 0.67060(11) 0.0231(8) Uani 1 1 d . . . . .
C33 C 0.8491(4) -0.09868(19) 0.65202(12) 0.0309(9) Uani 1 1 d . . . . .
H33 H 0.869043 -0.136683 0.671975 0.037 Uiso 1 1 calc R U . . .
C34 C 0.8436(4) -0.1089(2) 0.60503(13) 0.0395(10) Uani 1 1 d . . . . .
H34 H 0.861757 -0.153926 0.592904 0.047 Uiso 1 1 calc R U . . .
C35 C 0.8123(4) -0.0550(2) 0.57492(13) 0.0411(10) Uani 1 1 d . . . . .
H35 H 0.806192 -0.063296 0.542602 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7903(4) 0.0102(2) 0.59226(11) 0.0325(9) Uani 1 1 d . . . . .
H36 H 0.769957 0.047438 0.571714 0.039 Uiso 1 1 calc R U . . .
C37 C 0.7974(4) 0.02308(19) 0.64028(11) 0.0244(8) Uani 1 1 d . . . . .
C38 C 0.7728(3) 0.09273(18) 0.65586(11) 0.0250(8) Uani 1 1 d . . . . .
H38 H 0.737975 0.124754 0.633603 0.030 Uiso 1 1 calc R U . . .
C40 C 0.7671(4) 0.19142(17) 0.70308(12) 0.0267(8) Uani 1 1 d . . . . .
H40A H 0.723104 0.199663 0.733643 0.032 Uiso 1 1 calc R U . . .
H40B H 0.700381 0.207513 0.679006 0.032 Uiso 1 1 calc R U . . .
C41 C 0.9045(4) 0.23332(17) 0.69960(12) 0.0291(9) Uani 1 1 d . . . . .
H41A H 0.880264 0.282074 0.691967 0.035 Uiso 1 1 calc R U . . .
H41B H 0.950269 0.233471 0.730374 0.035 Uiso 1 1 calc R U . . .
C43 C 0.9755(4) 0.20384(18) 0.61851(12) 0.0302(9) Uani 1 1 d . . . . .
C48 C 1.0605(4) 0.1614(2) 0.59118(14) 0.0411(10) Uani 1 1 d . . . . .
H48 H 1.136615 0.136671 0.604789 0.049 Uiso 1 1 calc R U . . .
C47 C 1.0347(5) 0.1552(2) 0.54461(16) 0.0542(12) Uani 1 1 d . . . . .
H47 H 1.094118 0.126444 0.526338 0.065 Uiso 1 1 calc R U . . .
C46 C 0.9245(5) 0.1898(2) 0.52395(15) 0.0547(13) Uani 1 1 d . . . . .
H46 H 0.906821 0.184707 0.491793 0.066 Uiso 1 1 calc R U . . .
C45 C 0.8404(5) 0.2319(2) 0.55076(14) 0.0488(12) Uani 1 1 d . . . . .
H45 H 0.763979 0.256326 0.537036 0.059 Uiso 1 1 calc R U . . .
C44 C 0.8665(4) 0.2390(2) 0.59763(13) 0.0389(10) Uani 1 1 d . . . . .
H44 H 0.808131 0.268603 0.615650 0.047 Uiso 1 1 calc R U . . .
CL Cl 1.11414(9) 0.05747(4) 0.71214(3) 0.02487(19) Uani 1 1 d . . . . .
MN Mn 0.86413(5) 0.05663(2) 0.75019(2) 0.01991(13) Uani 1 1 d . . . . .
N19 N 0.9318(3) -0.00349(14) 0.80367(9) 0.0209(6) Uani 1 1 d . . . . .
N22 N 0.7142(3) -0.09861(15) 0.83198(10) 0.0308(7) Uani 1 1 d . . . . .
H22 H 0.628030 -0.087997 0.823093 0.037 Uiso 1 1 calc R U . . .
N39 N 0.7933(3) 0.11648(14) 0.69715(9) 0.0221(6) Uani 1 1 d . . . . .
N42 N 1.0059(3) 0.20864(15) 0.66595(10) 0.0329(8) Uani 1 1 d . . . . .
H42 H 1.087128 0.230011 0.669961 0.039 Uiso 1 1 d R U . . .
O11 O 0.9048(2) 0.13731(11) 0.78367(7) 0.0249(5) Uani 1 1 d . . . . .
O31 O 0.8265(2) -0.02355(11) 0.71610(7) 0.0259(6) 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
C26 C27 1.375(6) . ?
C26 C25 1.383(6) . ?
C26 H26 0.9500 . ?
C25 C24 1.372(5) . ?
C25 H25 0.9500 . ?
C28 C27 1.380(5) . ?
C28 C23 1.384(5) . ?
C28 H28 0.9500 . ?
C23 C24 1.392(5) . ?
C23 N22 1.397(4) . ?
C24 H24 0.9500 . ?
C27 H27 0.9500 . ?
C12 O11 1.322(4) . ?
C12 C13 1.402(5) . ?
C12 C17 1.404(4) . ?
C13 C14 1.378(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.409(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.442(5) . ?
C18 N19 1.288(4) . ?
C18 H18 0.9500 . ?
C20 N19 1.482(4) . ?
C20 C21 1.540(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N22 1.447(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C32 O31 1.327(4) . ?
C32 C33 1.402(5) . ?
C32 C37 1.405(5) . ?
C33 C34 1.374(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.412(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.432(5) . ?
C38 N39 1.293(4) . ?
C38 H38 0.9500 . ?
C40 N39 1.472(4) . ?
C40 C41 1.535(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N42 1.448(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 C44 1.374(5) . ?
C43 C48 1.392(5) . ?
C43 N42 1.405(4) . ?
C48 C47 1.374(6) . ?
C48 H48 0.9500 . ?
C47 C46 1.374(6) . ?
C47 H47 0.9500 . ?
C46 C45 1.376(6) . ?
C46 H46 0.9500 . ?
C45 C44 1.385(5) . ?
C45 H45 0.9500 . ?
C44 H44 0.9500 . ?
CL MN 2.6080(10) 6_657 ?
CL MN 2.6127(10) . ?
MN O31 1.864(2) . ?
MN O11 1.869(2) . ?
MN N39 2.032(3) . ?
MN N19 2.034(3) . ?
MN CL 2.6079(10) 6_557 ?
N22 H22 0.8800 . ?
N42 H42 0.8800 . ?

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
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C28 C23 120.3(4) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C28 C23 C24 118.5(3) . . ?
C28 C23 N22 121.9(3) . . ?
C24 C23 N22 119.6(3) . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C27 C28 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
O11 C12 C13 118.9(3) . . ?
O11 C12 C17 122.5(3) . . ?
C13 C12 C17 118.6(3) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 121.5(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 119.7(3) . . ?
C12 C17 C18 122.6(3) . . ?
C16 C17 C18 117.6(3) . . ?
N19 C18 C17 126.9(3) . . ?
N19 C18 H18 116.5 . . ?
C17 C18 H18 116.5 . . ?
N19 C20 C21 112.0(3) . . ?
N19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
N19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N22 C21 C20 115.5(3) . . ?
N22 C21 H21A 108.4 . . ?
C20 C21 H21A 108.4 . . ?
N22 C21 H21B 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
O31 C32 C33 119.6(3) . . ?
O31 C32 C37 121.6(3) . . ?
C33 C32 C37 118.7(3) . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 121.5(4) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 119.2(3) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C32 C37 C36 119.3(3) . . ?
C32 C37 C38 122.9(3) . . ?
C36 C37 C38 117.8(3) . . ?
N39 C38 C37 126.6(3) . . ?
N39 C38 H38 116.7 . . ?
C37 C38 H38 116.7 . . ?
N39 C40 C41 111.3(3) . . ?
N39 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
N39 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
N42 C41 C40 115.8(3) . . ?
N42 C41 H41A 108.3 . . ?
C40 C41 H41A 108.3 . . ?
N42 C41 H41B 108.3 . . ?
C40 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C44 C43 C48 118.2(4) . . ?
C44 C43 N42 123.5(3) . . ?
C48 C43 N42 118.3(3) . . ?
C47 C48 C43 120.3(4) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C48 C47 C46 121.3(4) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C47 C46 C45 118.7(4) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C43 C44 C45 121.1(4) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
MN CL MN 130.39(3) 6_657 . ?
O31 MN O11 178.93(11) . . ?
O31 MN N39 90.32(10) . . ?
O11 MN N39 89.39(11) . . ?
O31 MN N19 89.59(11) . . ?
O11 MN N19 90.71(10) . . ?
N39 MN N19 179.08(11) . . ?
O31 MN CL 92.99(8) . 6_557 ?
O11 MN CL 88.04(7) . 6_557 ?
N39 MN CL 90.67(8) . 6_557 ?
N19 MN CL 88.41(8) . 6_557 ?
O31 MN CL 87.47(7) . . ?
O11 MN CL 91.49(7) . . ?
N39 MN CL 88.74(8) . . ?
N19 MN CL 92.17(8) . . ?
CL MN CL 179.25(4) 6_557 . ?
C18 N19 C20 115.8(3) . . ?
C18 N19 MN 123.0(2) . . ?
C20 N19 MN 121.1(2) . . ?
C23 N22 C21 120.6(3) . . ?
C23 N22 H22 119.7 . . ?
C21 N22 H22 119.7 . . ?
C38 N39 C40 115.3(3) . . ?
C38 N39 MN 123.2(2) . . ?
C40 N39 MN 121.5(2) . . ?
C43 N42 C41 122.8(3) . . ?
C43 N42 H42 109.8 . . ?
C41 N42 H42 109.8 . . ?
C12 O11 MN 129.5(2) . . ?
C32 O31 MN 129.2(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
C27 C26 C25 C24 -2.8(7) . . . . ?
C27 C28 C23 C24 -2.3(6) . . . . ?
C27 C28 C23 N22 177.5(4) . . . . ?
C26 C25 C24 C23 0.9(6) . . . . ?
C28 C23 C24 C25 1.7(6) . . . . ?
N22 C23 C24 C25 -178.1(4) . . . . ?
C25 C26 C27 C28 2.2(7) . . . . ?
C23 C28 C27 C26 0.3(7) . . . . ?
O11 C12 C13 C14 -177.5(3) . . . . ?
C17 C12 C13 C14 0.9(5) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
O11 C12 C17 C16 177.0(3) . . . . ?
C13 C12 C17 C16 -1.3(5) . . . . ?
O11 C12 C17 C18 0.5(5) . . . . ?
C13 C12 C17 C18 -177.8(3) . . . . ?
C15 C16 C17 C12 1.1(5) . . . . ?
C15 C16 C17 C18 177.7(3) . . . . ?
C12 C17 C18 N19 -9.9(5) . . . . ?
C16 C17 C18 N19 173.6(3) . . . . ?
N19 C20 C21 N22 -40.9(4) . . . . ?
O31 C32 C33 C34 177.9(3) . . . . ?
C37 C32 C33 C34 -0.6(5) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C33 C34 C35 C36 1.9(6) . . . . ?
C34 C35 C36 C37 -0.8(6) . . . . ?
O31 C32 C37 C36 -176.8(3) . . . . ?
C33 C32 C37 C36 1.6(5) . . . . ?
O31 C32 C37 C38 2.1(5) . . . . ?
C33 C32 C37 C38 -179.5(3) . . . . ?
C35 C36 C37 C32 -1.0(5) . . . . ?
C35 C36 C37 C38 -179.9(3) . . . . ?
C32 C37 C38 N39 11.2(5) . . . . ?
C36 C37 C38 N39 -169.9(3) . . . . ?
N39 C40 C41 N42 37.1(4) . . . . ?
C44 C43 C48 C47 -0.1(6) . . . . ?
N42 C43 C48 C47 -179.9(4) . . . . ?
C43 C48 C47 C46 -0.6(7) . . . . ?
C48 C47 C46 C45 0.8(7) . . . . ?
C47 C46 C45 C44 -0.2(7) . . . . ?
C48 C43 C44 C45 0.8(6) . . . . ?
N42 C43 C44 C45 -179.5(4) . . . . ?
C46 C45 C44 C43 -0.6(6) . . . . ?
C17 C18 N19 C20 -179.4(3) . . . . ?
C17 C18 N19 MN -1.4(5) . . . . ?
C21 C20 N19 C18 99.9(3) . . . . ?
C21 C20 N19 MN -78.2(3) . . . . ?
C28 C23 N22 C21 -29.9(5) . . . . ?
C24 C23 N22 C21 150.0(3) . . . . ?
C20 C21 N22 C23 -54.3(4) . . . . ?
C37 C38 N39 C40 176.6(3) . . . . ?
C37 C38 N39 MN -1.1(5) . . . . ?
C41 C40 N39 C38 -96.6(3) . . . . ?
C41 C40 N39 MN 81.1(3) . . . . ?
C44 C43 N42 C41 19.0(5) . . . . ?
C48 C43 N42 C41 -161.2(3) . . . . ?
C40 C41 N42 C43 59.8(4) . . . . ?
C13 C12 O11 MN -160.6(2) . . . . ?
C17 C12 O11 MN 21.0(5) . . . . ?
N39 MN O11 C12 154.4(3) . . . . ?
N19 MN O11 C12 -24.7(3) . . . . ?
CL MN O11 C12 63.7(3) 6_557 . . . ?
CL MN O11 C12 -116.9(3) . . . . ?
C33 C32 O31 MN 155.2(2) . . . . ?
C37 C32 O31 MN -26.4(5) . . . . ?
N39 MN O31 C32 28.3(3) . . . . ?
N19 MN O31 C32 -152.7(3) . . . . ?
CL MN O31 C32 119.0(3) 6_557 . . . ?
CL MN O31 C32 -60.5(3) . . . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.078

