# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1548082'
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H9 Br Mn N3 O3'
_chemical_formula_sum            'C15 H9 Br Mn N3 O3'
_chemical_formula_weight         414.10

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8422(3)
_cell_length_b                   10.6873(5)
_cell_length_c                   11.6987(6)
_cell_angle_alpha                91.775(3)
_cell_angle_beta                 105.866(3)
_cell_angle_gamma                108.240(3)
_cell_volume                     775.14(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7051
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.89

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_absorpt_coefficient_mu    3.446
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15090
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         28.30
_reflns_number_total             3812
_reflns_number_gt                3065
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0615P)²+0.7382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3812
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.32912(6) 0.64952(4) 0.21501(4) 0.05927(15) Uani 1 1 d . . .
Mn1 Mn 0.73868(8) 0.74751(5) 0.30115(4) 0.03816(14) Uani 1 1 d . . .
O1 O 1.2056(5) 0.8705(3) 0.4087(3) 0.0738(8) Uani 1 1 d . . .
O2 O 0.7144(7) 1.0166(3) 0.3233(3) 0.0866(11) Uani 1 1 d . . .
O3 O 0.6842(8) 0.7327(4) 0.5404(3) 0.1043(13) Uani 1 1 d . . .
N1 N 0.7520(4) 0.7333(2) 0.1300(2) 0.0361(5) Uani 1 1 d . . .
N2 N 0.7697(4) 0.6125(3) -0.0232(2) 0.0425(6) Uani 1 1 d . . .
H1 H 0.7781 0.5468 -0.0636 0.051 Uiso 1 1 calc R . .
N3 N 0.7573(4) 0.5570(3) 0.2789(2) 0.0419(6) Uani 1 1 d . . .
C1 C 0.7464(5) 0.8060(3) 0.0338(3) 0.0372(6) Uani 1 1 d . . .
C2 C 0.7268(5) 0.9316(3) 0.0218(3) 0.0449(7) Uani 1 1 d . . .
H9 H 0.7176 0.9828 0.0846 0.054 Uiso 1 1 calc R . .
C3 C 0.7220(6) 0.9756(4) -0.0883(3) 0.0537(9) Uani 1 1 d . . .
H8 H 0.7092 1.0587 -0.0997 0.064 Uiso 1 1 calc R . .
C4 C 0.7356(6) 0.8994(4) -0.1830(3) 0.0586(10) Uani 1 1 d . . .
H7 H 0.7317 0.9334 -0.2555 0.070 Uiso 1 1 calc R . .
C5 C 0.7544(6) 0.7765(4) -0.1727(3) 0.0545(9) Uani 1 1 d . . .
H6 H 0.7638 0.7260 -0.2359 0.065 Uiso 1 1 calc R . .
C6 C 0.7589(5) 0.7314(3) -0.0632(3) 0.0401(7) Uani 1 1 d . . .
C7 C 0.7647(4) 0.6192(3) 0.0912(3) 0.0339(6) Uani 1 1 d . . .
C8 C 0.7702(5) 0.5184(3) 0.1720(3) 0.0396(6) Uani 1 1 d . . .
C9 C 0.7632(6) 0.4714(4) 0.3605(3) 0.0531(8) Uani 1 1 d . . .
H5 H 0.7534 0.4958 0.4352 0.064 Uiso 1 1 calc R . .
C10 C 0.7832(7) 0.3488(4) 0.3384(4) 0.0609(10) Uani 1 1 d . . .
H4 H 0.7890 0.2929 0.3977 0.073 Uiso 1 1 calc R . .
C11 C 0.7943(6) 0.3106(4) 0.2276(4) 0.0609(10) Uani 1 1 d . . .
H3 H 0.8063 0.2282 0.2105 0.073 Uiso 1 1 calc R . .
C12 C 0.7873(5) 0.3972(3) 0.1424(3) 0.0477(8) Uani 1 1 d . . .
H2 H 0.7940 0.3741 0.0666 0.057 Uiso 1 1 calc R . .
C13 C 1.0278(6) 0.8202(4) 0.3653(3) 0.0490(8) Uani 1 1 d . . .
C14 C 0.7204(7) 0.9118(4) 0.3108(3) 0.0530(9) Uani 1 1 d . . .
C15 C 0.7053(7) 0.7370(4) 0.4475(3) 0.0581(9) 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
Br1 Mn1 2.5531(6) . ?
Mn1 C15 1.790(4) . ?
Mn1 C14 1.801(4) . ?
Mn1 C13 1.808(4) . ?
Mn1 N1 2.032(2) . ?
Mn1 N3 2.093(3) . ?
O1 C13 1.124(5) . ?
O2 C14 1.140(4) . ?
O3 C15 1.136(5) . ?
N1 C7 1.325(4) . ?
N1 C1 1.386(4) . ?
N2 C7 1.348(4) . ?
N2 C6 1.384(4) . ?
N2 H1 0.8600 . ?
N3 C8 1.339(4) . ?
N3 C9 1.343(4) . ?
C1 C2 1.397(4) . ?
C1 C6 1.404(4) . ?
C2 C3 1.380(5) . ?
C2 H9 0.9300 . ?
C3 C4 1.396(6) . ?
C3 H8 0.9300 . ?
C4 C5 1.365(6) . ?
C4 H7 0.9300 . ?
C5 C6 1.379(5) . ?
C5 H6 0.9300 . ?
C7 C8 1.458(4) . ?
C8 C12 1.379(4) . ?
C9 C10 1.383(6) . ?
C9 H5 0.9300 . ?
C10 C11 1.376(6) . ?
C10 H4 0.9300 . ?
C11 C12 1.383(5) . ?
C11 H3 0.9300 . ?
C12 H2 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
C15 Mn1 C14 87.89(17) . . ?
C15 Mn1 C13 90.82(18) . . ?
C14 Mn1 C13 88.83(18) . . ?
C15 Mn1 N1 172.32(15) . . ?
C14 Mn1 N1 98.21(13) . . ?
C13 Mn1 N1 93.96(13) . . ?
C15 Mn1 N3 95.45(15) . . ?
C14 Mn1 N3 176.56(13) . . ?
C13 Mn1 N3 91.94(14) . . ?
N1 Mn1 N3 78.39(10) . . ?
C15 Mn1 Br1 88.00(15) . . ?
C14 Mn1 Br1 89.90(14) . . ?
C13 Mn1 Br1 178.30(12) . . ?
N1 Mn1 Br1 87.35(8) . . ?
N3 Mn1 Br1 89.39(8) . . ?
C7 N1 C1 105.3(2) . . ?
C7 N1 Mn1 114.64(19) . . ?
C1 N1 Mn1 140.0(2) . . ?
C7 N2 C6 107.0(2) . . ?
C7 N2 H1 126.5 . . ?
C6 N2 H1 126.5 . . ?
C8 N3 C9 116.9(3) . . ?
C8 N3 Mn1 115.8(2) . . ?
C9 N3 Mn1 127.3(3) . . ?
N1 C1 C2 130.7(3) . . ?
N1 C1 C6 109.1(3) . . ?
C2 C1 C6 120.2(3) . . ?
C3 C2 C1 116.4(3) . . ?
C3 C2 H9 121.8 . . ?
C1 C2 H9 121.8 . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 H8 118.9 . . ?
C4 C3 H8 118.9 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H7 119.0 . . ?
C3 C4 H7 119.0 . . ?
C4 C5 C6 116.2(4) . . ?
C4 C5 H6 121.9 . . ?
C6 C5 H6 121.9 . . ?
C5 C6 N2 131.5(3) . . ?
C5 C6 C1 122.9(3) . . ?
N2 C6 C1 105.5(3) . . ?
N1 C7 N2 113.0(3) . . ?
N1 C7 C8 118.9(3) . . ?
N2 C7 C8 128.1(3) . . ?
N3 C8 C12 123.6(3) . . ?
N3 C8 C7 112.3(3) . . ?
C12 C8 C7 124.1(3) . . ?
N3 C9 C10 123.0(4) . . ?
N3 C9 H5 118.5 . . ?
C10 C9 H5 118.5 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H4 120.4 . . ?
C9 C10 H4 120.4 . . ?
C10 C11 C12 118.6(3) . . ?
C10 C11 H3 120.7 . . ?
C12 C11 H3 120.7 . . ?
C8 C12 C11 118.7(4) . . ?
C8 C12 H2 120.7 . . ?
C11 C12 H2 120.7 . . ?
O1 C13 Mn1 176.3(4) . . ?
O2 C14 Mn1 176.3(3) . . ?
O3 C15 Mn1 178.7(4) . . ?

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
C15 Mn1 N1 C7 -37.1(13) . . . . ?
C14 Mn1 N1 C7 -179.4(2) . . . . ?
C13 Mn1 N1 C7 91.2(2) . . . . ?
N3 Mn1 N1 C7 0.1(2) . . . . ?
Br1 Mn1 N1 C7 -89.9(2) . . . . ?
C15 Mn1 N1 C1 140.6(11) . . . . ?
C14 Mn1 N1 C1 -1.7(4) . . . . ?
C13 Mn1 N1 C1 -91.1(3) . . . . ?
N3 Mn1 N1 C1 177.8(3) . . . . ?
Br1 Mn1 N1 C1 87.8(3) . . . . ?
C15 Mn1 N3 C8 175.9(3) . . . . ?
C14 Mn1 N3 C8 10(3) . . . . ?
C13 Mn1 N3 C8 -93.1(2) . . . . ?
N1 Mn1 N3 C8 0.5(2) . . . . ?
Br1 Mn1 N3 C8 88.0(2) . . . . ?
C15 Mn1 N3 C9 -5.9(3) . . . . ?
C14 Mn1 N3 C9 -172(3) . . . . ?
C13 Mn1 N3 C9 85.1(3) . . . . ?
N1 Mn1 N3 C9 178.7(3) . . . . ?
Br1 Mn1 N3 C9 -93.9(3) . . . . ?
C7 N1 C1 C2 177.8(3) . . . . ?
Mn1 N1 C1 C2 0.0(6) . . . . ?
C7 N1 C1 C6 -0.7(3) . . . . ?
Mn1 N1 C1 C6 -178.5(2) . . . . ?
N1 C1 C2 C3 -178.7(3) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 N2 177.8(3) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C7 N2 C6 C5 -178.7(3) . . . . ?
C7 N2 C6 C1 -0.3(3) . . . . ?
N1 C1 C6 C5 179.2(3) . . . . ?
C2 C1 C6 C5 0.5(5) . . . . ?
N1 C1 C6 N2 0.6(3) . . . . ?
C2 C1 C6 N2 -178.1(3) . . . . ?
C1 N1 C7 N2 0.6(3) . . . . ?
Mn1 N1 C7 N2 179.0(2) . . . . ?
C1 N1 C7 C8 -179.1(3) . . . . ?
Mn1 N1 C7 C8 -0.6(3) . . . . ?
C6 N2 C7 N1 -0.2(3) . . . . ?
C6 N2 C7 C8 179.4(3) . . . . ?
C9 N3 C8 C12 0.5(5) . . . . ?
Mn1 N3 C8 C12 178.8(2) . . . . ?
C9 N3 C8 C7 -179.4(3) . . . . ?
Mn1 N3 C8 C7 -1.0(3) . . . . ?
N1 C7 C8 N3 1.1(4) . . . . ?
N2 C7 C8 N3 -178.5(3) . . . . ?
N1 C7 C8 C12 -178.7(3) . . . . ?
N2 C7 C8 C12 1.7(5) . . . . ?
C8 N3 C9 C10 0.5(5) . . . . ?
Mn1 N3 C9 C10 -177.7(3) . . . . ?
N3 C9 C10 C11 -1.1(6) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
N3 C8 C12 C11 -0.8(5) . . . . ?
C7 C8 C12 C11 179.0(3) . . . . ?
C10 C11 C12 C8 0.2(5) . . . . ?
C15 Mn1 C13 O1 -54(5) . . . . ?
C14 Mn1 C13 O1 34(5) . . . . ?
N1 Mn1 C13 O1 132(5) . . . . ?
N3 Mn1 C13 O1 -150(5) . . . . ?
Br1 Mn1 C13 O1 -8(9) . . . . ?
C15 Mn1 C14 O2 35(6) . . . . ?
C13 Mn1 C14 O2 -56(6) . . . . ?
N1 Mn1 C14 O2 -150(6) . . . . ?
N3 Mn1 C14 O2 -159(5) . . . . ?
Br1 Mn1 C14 O2 123(6) . . . . ?
C14 Mn1 C15 O3 -4(20) . . . . ?
C13 Mn1 C15 O3 85(20) . . . . ?
N1 Mn1 C15 O3 -147(20) . . . . ?
N3 Mn1 C15 O3 177(100) . . . . ?
Br1 Mn1 C15 O3 -94(20) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.928
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 1548083'
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H39 Cl Mn N3 O6 P2'
_chemical_formula_sum            'C50 H39 Cl Mn N3 O6 P2'
_chemical_formula_weight         930.17

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2347(7)
_cell_length_b                   12.2555(7)
_cell_length_c                   16.4480(10)
_cell_angle_alpha                82.506(2)
_cell_angle_beta                 88.492(3)
_cell_angle_gamma                77.515(2)
_cell_volume                     2192.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9752
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_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_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76721
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         28.36
_reflns_number_total             10902
_reflns_number_gt                9009
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0471P)²+0.9094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0020(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10902
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.716005(19) 0.646705(17) 0.807993(12) 0.02800(7) Uani 1 1 d . . .
P1 P 0.62749(3) 0.77066(3) 0.89944(2) 0.02987(9) Uani 1 1 d . . .
P2 P 0.80954(4) 0.51408(3) 0.72413(2) 0.03242(10) Uani 1 1 d . . .
Cl1 Cl 0.65200(4) 0.88208(4) 0.38882(3) 0.05000(12) Uani 1 1 d . . .
O1 O 0.63753(14) 0.46619(12) 0.91614(9) 0.0602(4) Uani 1 1 d . . .
N1 N 0.55414(12) 0.68047(11) 0.74212(8) 0.0324(3) Uani 1 1 d . . .
N2 N 0.74063(11) 0.77580(10) 0.72076(7) 0.0307(3) Uani 1 1 d . . .
O4 O 0.95100(12) 0.62790(13) 0.88948(9) 0.0575(4) Uani 1 1 d . . .
O5 O 0.6933(2) 0.76520(16) 0.40608(18) 0.1151(9) Uani 1 1 d . . .
O6 O 0.75033(19) 0.93544(18) 0.39324(17) 0.1067(7) Uani 1 1 d . . .
O7 O 0.56322(18) 0.9217(2) 0.44818(10) 0.0954(7) Uani 1 1 d . . .
O8 O 0.5944(2) 0.9107(2) 0.31217(11) 0.1074(7) Uani 1 1 d . . .
C62 C 0.67736(15) 0.90463(13) 0.88666(10) 0.0375(3) Uani 1 1 d . . .
C63 C 0.65471(15) 0.72307(14) 1.00928(9) 0.0370(3) Uani 1 1 d . . .
N3 N 0.66687(14) 0.89839(13) 0.61277(9) 0.0454(3) Uani 1 1 d . . .
H20 H 0.6173 0.9342 0.5745 0.055 Uiso 1 1 calc R . .
C61 C 0.90587(15) 0.38376(13) 0.77538(10) 0.0391(3) Uani 1 1 d . . .
C1 C 0.64874(18) 0.98116(15) 0.81570(12) 0.0469(4) Uani 1 1 d . . .
H5 H 0.5983 0.9669 0.7762 0.056 Uiso 1 1 calc R . .
C2 C 0.6946(2) 1.07781(17) 0.80362(16) 0.0644(6) Uani 1 1 d . . .
H1 H 0.6747 1.1282 0.7561 0.077 Uiso 1 1 calc R . .
C3 C 0.7692(3) 1.1001(2) 0.8610(2) 0.0854(8) Uani 1 1 d . . .
H2 H 0.7985 1.1661 0.8532 0.102 Uiso 1 1 calc R . .
C4 C 0.8002(3) 1.0251(3) 0.9295(2) 0.0949(10) Uani 1 1 d . . .
H4 H 0.8523 1.0392 0.9679 0.114 Uiso 1 1 calc R . .
C5 C 0.7547(2) 0.9273(2) 0.94259(14) 0.0661(6) Uani 1 1 d . . .
H3 H 0.7769 0.8768 0.9897 0.079 Uiso 1 1 calc R . .
C6 C 0.46009(14) 0.80235(13) 0.89613(9) 0.0353(3) Uani 1 1 d . . .
C7 C 0.39082(17) 0.89173(15) 0.84545(11) 0.0460(4) Uani 1 1 d . . .
H10 H 0.4285 0.9448 0.8158 0.055 Uiso 1 1 calc R . .
C8 C 0.26633(19) 0.90251(18) 0.83874(14) 0.0581(5) Uani 1 1 d . . .
H6 H 0.2212 0.9624 0.8042 0.070 Uiso 1 1 calc R . .
C9 C 0.20857(19) 0.8263(2) 0.88222(14) 0.0633(6) Uani 1 1 d . . .
H9 H 0.1246 0.8350 0.8779 0.076 Uiso 1 1 calc R . .
C10 C 0.27550(19) 0.7368(2) 0.93249(14) 0.0650(6) Uani 1 1 d . . .
H8 H 0.2368 0.6842 0.9618 0.078 Uiso 1 1 calc R . .
C11 C 0.40064(17) 0.72470(17) 0.93948(12) 0.0524(5) Uani 1 1 d . . .
H7 H 0.4453 0.6639 0.9736 0.063 Uiso 1 1 calc R . .
C12 C 0.73376(16) 0.62357(15) 1.03884(10) 0.0435(4) Uani 1 1 d . . .
H15 H 0.7744 0.5766 1.0022 0.052 Uiso 1 1 calc R . .
C13 C 0.75324(19) 0.59288(18) 1.12272(11) 0.0554(5) Uani 1 1 d . . .
H14 H 0.8056 0.5252 1.1419 0.066 Uiso 1 1 calc R . .
C14 C 0.6952(2) 0.6625(2) 1.17711(11) 0.0639(6) Uani 1 1 d . . .
H13 H 0.7094 0.6427 1.2331 0.077 Uiso 1 1 calc R . .
C15 C 0.6161(2) 0.7615(2) 1.14877(12) 0.0649(6) Uani 1 1 d . . .
H12 H 0.5772 0.8088 1.1857 0.078 Uiso 1 1 calc R . .
C16 C 0.59411(19) 0.79137(17) 1.06555(11) 0.0526(5) Uani 1 1 d . . .
H11 H 0.5385 0.8574 1.0471 0.063 Uiso 1 1 calc R . .
C17 C 0.67134(15) 0.53657(13) 0.87485(10) 0.0374(3) Uani 1 1 d . . .
C18 C 0.54198(14) 0.76377(13) 0.67818(9) 0.0339(3) Uani 1 1 d . . .
C19 C 0.64745(14) 0.81370(13) 0.66896(9) 0.0341(3) Uani 1 1 d . . .
C20 C 0.77990(17) 0.91712(15) 0.62759(10) 0.0435(4) Uani 1 1 d . . .
C21 C 0.8456(2) 0.9924(2) 0.58765(13) 0.0620(6) Uani 1 1 d . . .
H19 H 0.8137 1.0434 0.5426 0.074 Uiso 1 1 calc R . .
C22 C 0.9586(2) 0.9879(2) 0.61768(14) 0.0671(6) Uani 1 1 d . . .
H18 H 1.0048 1.0372 0.5926 0.081 Uiso 1 1 calc R . .
C23 C 1.0066(2) 0.9113(2) 0.68503(14) 0.0589(5) Uani 1 1 d . . .
H17 H 1.0844 0.9106 0.7035 0.071 Uiso 1 1 calc R . .
C24 C 0.94227(16) 0.83631(16) 0.72518(11) 0.0463(4) Uani 1 1 d . . .
H16 H 0.9752 0.7855 0.7701 0.056 Uiso 1 1 calc R . .
C25 C 0.82607(15) 0.83982(14) 0.69578(9) 0.0355(3) Uani 1 1 d . . .
C26 C 0.43899(16) 0.79767(16) 0.62948(11) 0.0461(4) Uani 1 1 d . . .
H21 H 0.4352 0.8539 0.5852 0.055 Uiso 1 1 calc R . .
C27 C 0.34201(18) 0.74654(19) 0.64772(13) 0.0560(5) Uani 1 1 d . . .
H24 H 0.2711 0.7683 0.6164 0.067 Uiso 1 1 calc R . .
C28 C 0.35199(18) 0.66289(18) 0.71300(13) 0.0536(5) Uani 1 1 d . . .
H23 H 0.2874 0.6276 0.7267 0.064 Uiso 1 1 calc R . .
C29 C 0.45816(16) 0.63165(15) 0.75795(11) 0.0426(4) Uani 1 1 d . . .
H22 H 0.4639 0.5740 0.8014 0.051 Uiso 1 1 calc R . .
C30 C 0.70786(15) 0.45416(14) 0.66555(10) 0.0388(3) Uani 1 1 d . . .
C31 C 0.7030(2) 0.4656(2) 0.58131(13) 0.0673(6) Uani 1 1 d . . .
H29 H 0.7517 0.5079 0.5505 0.081 Uiso 1 1 calc R . .
C32 C 0.6261(3) 0.4147(3) 0.54184(15) 0.0909(10) Uani 1 1 d . . .
H28 H 0.6243 0.4229 0.4848 0.109 Uiso 1 1 calc R . .
C33 C 0.5530(2) 0.3527(3) 0.58532(16) 0.0757(7) Uani 1 1 d . . .
H27 H 0.5024 0.3181 0.5584 0.091 Uiso 1 1 calc R . .
C34 C 0.5551(2) 0.3420(2) 0.66864(15) 0.0646(6) Uani 1 1 d . . .
H26 H 0.5046 0.3009 0.6988 0.077 Uiso 1 1 calc R . .
C35 C 0.6319(2) 0.39199(17) 0.70919(13) 0.0553(5) Uani 1 1 d . . .
H25 H 0.6325 0.3837 0.7662 0.066 Uiso 1 1 calc R . .
C36 C 0.9614(2) 0.30002(17) 0.72844(13) 0.0566(5) Uani 1 1 d . . .
H34 H 0.9468 0.3096 0.6723 0.068 Uiso 1 1 calc R . .
C37 C 1.0377(2) 0.20301(19) 0.76452(16) 0.0701(6) Uani 1 1 d . . .
H30 H 1.0755 0.1485 0.7324 0.084 Uiso 1 1 calc R . .
C38 C 1.0582(2) 0.18637(18) 0.84790(16) 0.0677(6) Uani 1 1 d . . .
H33 H 1.1094 0.1206 0.8719 0.081 Uiso 1 1 calc R . .
C39 C 1.0032(2) 0.26667(17) 0.89541(13) 0.0567(5) Uani 1 1 d . . .
H32 H 1.0160 0.2551 0.9518 0.068 Uiso 1 1 calc R . .
C40 C 0.92811(17) 0.36553(15) 0.85909(11) 0.0443(4) Uani 1 1 d . . .
H31 H 0.8922 0.4204 0.8915 0.053 Uiso 1 1 calc R . .
C41 C 0.91311(15) 0.56550(14) 0.64818(10) 0.0378(3) Uani 1 1 d . . .
C42 C 1.03844(18) 0.53312(19) 0.65819(12) 0.0537(5) Uani 1 1 d . . .
H39 H 1.0713 0.4799 0.7019 0.064 Uiso 1 1 calc R . .
C43 C 1.1151(2) 0.5801(3) 0.60298(15) 0.0727(7) Uani 1 1 d . . .
H38 H 1.1991 0.5570 0.6095 0.087 Uiso 1 1 calc R . .
C44 C 1.0679(2) 0.6603(2) 0.53891(15) 0.0722(7) Uani 1 1 d . . .
H37 H 1.1199 0.6921 0.5028 0.087 Uiso 1 1 calc R . .
C45 C 0.9450(2) 0.69296(19) 0.52854(12) 0.0603(5) Uani 1 1 d . . .
H36 H 0.9129 0.7467 0.4850 0.072 Uiso 1 1 calc R . .
C46 C 0.86776(18) 0.64662(16) 0.58249(11) 0.0473(4) Uani 1 1 d . . .
H35 H 0.7839 0.6699 0.5749 0.057 Uiso 1 1 calc R . .
C47 C 0.85905(15) 0.63399(13) 0.85768(9) 0.0363(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 C17 1.7775(16) . ?
Mn1 C47 1.7895(16) . ?
Mn1 N2 2.0530(12) . ?
Mn1 N1 2.0769(13) . ?
Mn1 P2 2.3279(4) . ?
Mn1 P1 2.3287(4) . ?
P1 C62 1.8319(17) . ?
P1 C63 1.8370(15) . ?
P1 C6 1.8370(16) . ?
P2 C41 1.8294(17) . ?
P2 C30 1.8379(17) . ?
P2 C61 1.8390(16) . ?
Cl1 O8 1.4001(18) . ?
Cl1 O5 1.4005(19) . ?
Cl1 O6 1.4079(19) . ?
Cl1 O7 1.4307(19) . ?
O1 C17 1.151(2) . ?
N1 C29 1.346(2) . ?
N1 C18 1.3542(19) . ?
N2 C19 1.3308(19) . ?
N2 C25 1.388(2) . ?
O4 C47 1.154(2) . ?
C62 C5 1.376(3) . ?
C62 C1 1.396(2) . ?
C63 C12 1.383(2) . ?
C63 C16 1.394(2) . ?
N3 C19 1.348(2) . ?
N3 C20 1.372(2) . ?
N3 H20 0.8600 . ?
C61 C40 1.386(2) . ?
C61 C36 1.394(2) . ?
C1 C2 1.380(3) . ?
C1 H5 0.9300 . ?
C2 C3 1.370(4) . ?
C2 H1 0.9300 . ?
C3 C4 1.359(4) . ?
C3 H2 0.9300 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9300 . ?
C5 H3 0.9300 . ?
C6 C7 1.388(2) . ?
C6 C11 1.390(2) . ?
C7 C8 1.382(3) . ?
C7 H10 0.9300 . ?
C8 C9 1.366(3) . ?
C8 H6 0.9300 . ?
C9 C10 1.376(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(3) . ?
C10 H8 0.9300 . ?
C11 H7 0.9300 . ?
C12 C13 1.392(2) . ?
C12 H15 0.9300 . ?
C13 C14 1.371(3) . ?
C13 H14 0.9300 . ?
C14 C15 1.374(3) . ?
C14 H13 0.9300 . ?
C15 C16 1.385(3) . ?
C15 H12 0.9300 . ?
C16 H11 0.9300 . ?
C18 C26 1.381(2) . ?
C18 C19 1.443(2) . ?
C20 C21 1.392(3) . ?
C20 C25 1.402(2) . ?
C21 C22 1.362(3) . ?
C21 H19 0.9300 . ?
C22 C23 1.393(3) . ?
C22 H18 0.9300 . ?
C23 C24 1.381(3) . ?
C23 H17 0.9300 . ?
C24 C25 1.394(2) . ?
C24 H16 0.9300 . ?
C26 C27 1.378(3) . ?
C26 H21 0.9300 . ?
C27 C28 1.373(3) . ?
C27 H24 0.9300 . ?
C28 C29 1.375(3) . ?
C28 H23 0.9300 . ?
C29 H22 0.9300 . ?
C30 C31 1.376(3) . ?
C30 C35 1.389(3) . ?
C31 C32 1.388(3) . ?
C31 H29 0.9300 . ?
C32 C33 1.364(4) . ?
C32 H28 0.9300 . ?
C33 C34 1.360(3) . ?
C33 H27 0.9300 . ?
C34 C35 1.389(3) . ?
C34 H26 0.9300 . ?
C35 H25 0.9300 . ?
C36 C37 1.379(3) . ?
C36 H34 0.9300 . ?
C37 C38 1.378(3) . ?
C37 H30 0.9300 . ?
C38 C39 1.369(3) . ?
C38 H33 0.9300 . ?
C39 C40 1.390(2) . ?
C39 H32 0.9300 . ?
C40 H31 0.9300 . ?
C41 C42 1.386(3) . ?
C41 C46 1.395(2) . ?
C42 C43 1.391(3) . ?
C42 H39 0.9300 . ?
C43 C44 1.375(4) . ?
C43 H38 0.9300 . ?
C44 C45 1.362(3) . ?
C44 H37 0.9300 . ?
C45 C46 1.379(3) . ?
C45 H36 0.9300 . ?
C46 H35 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
C17 Mn1 C47 95.05(7) . . ?
C17 Mn1 N2 170.40(6) . . ?
C47 Mn1 N2 94.54(6) . . ?
C17 Mn1 N1 92.18(6) . . ?
C47 Mn1 N1 172.65(6) . . ?
N2 Mn1 N1 78.24(5) . . ?
C17 Mn1 P2 88.92(5) . . ?
C47 Mn1 P2 89.54(5) . . ?
N2 Mn1 P2 90.83(4) . . ?
N1 Mn1 P2 91.95(4) . . ?
C17 Mn1 P1 88.17(5) . . ?
C47 Mn1 P1 88.22(5) . . ?
N2 Mn1 P1 92.45(4) . . ?
N1 Mn1 P1 90.67(4) . . ?
P2 Mn1 P1 176.158(16) . . ?
C62 P1 C63 102.01(8) . . ?
C62 P1 C6 107.96(7) . . ?
C63 P1 C6 100.79(7) . . ?
C62 P1 Mn1 114.36(5) . . ?
C63 P1 Mn1 117.29(5) . . ?
C6 P1 Mn1 112.97(5) . . ?
C41 P2 C30 105.18(7) . . ?
C41 P2 C61 102.62(8) . . ?
C30 P2 C61 99.98(8) . . ?
C41 P2 Mn1 113.98(5) . . ?
C30 P2 Mn1 116.48(5) . . ?
C61 P2 Mn1 116.64(6) . . ?
O8 Cl1 O5 110.82(16) . . ?
O8 Cl1 O6 111.64(16) . . ?
O5 Cl1 O6 109.54(13) . . ?
O8 Cl1 O7 106.76(13) . . ?
O5 Cl1 O7 109.95(15) . . ?
O6 Cl1 O7 108.06(14) . . ?
C29 N1 C18 116.45(14) . . ?
C29 N1 Mn1 127.11(11) . . ?
C18 N1 Mn1 116.38(10) . . ?
C19 N2 C25 105.51(12) . . ?
C19 N2 Mn1 113.93(10) . . ?
C25 N2 Mn1 140.56(10) . . ?
C5 C62 C1 117.93(18) . . ?
C5 C62 P1 120.81(14) . . ?
C1 C62 P1 120.91(14) . . ?
C12 C63 C16 118.38(15) . . ?
C12 C63 P1 123.19(12) . . ?
C16 C63 P1 118.42(12) . . ?
C19 N3 C20 107.68(13) . . ?
C19 N3 H20 126.2 . . ?
C20 N3 H20 126.2 . . ?
C40 C61 C36 118.01(16) . . ?
C40 C61 P2 122.85(13) . . ?
C36 C61 P2 119.12(14) . . ?
C2 C1 C62 120.6(2) . . ?
C2 C1 H5 119.7 . . ?
C62 C1 H5 119.7 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H1 119.7 . . ?
C1 C2 H1 119.7 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H2 120.2 . . ?
C2 C3 H2 120.2 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C62 C5 C4 120.7(2) . . ?
C62 C5 H3 119.6 . . ?
C4 C5 H3 119.6 . . ?
C7 C6 C11 118.11(16) . . ?
C7 C6 P1 123.73(13) . . ?
C11 C6 P1 117.69(12) . . ?
C8 C7 C6 120.52(18) . . ?
C8 C7 H10 119.7 . . ?
C6 C7 H10 119.7 . . ?
C9 C8 C7 120.92(19) . . ?
C9 C8 H6 119.5 . . ?
C7 C8 H6 119.5 . . ?
C8 C9 C10 119.55(19) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H8 120.0 . . ?
C11 C10 H8 120.0 . . ?
C10 C11 C6 120.80(18) . . ?
C10 C11 H7 119.6 . . ?
C6 C11 H7 119.6 . . ?
C63 C12 C13 120.81(17) . . ?
C63 C12 H15 119.6 . . ?
C13 C12 H15 119.6 . . ?
C14 C13 C12 120.02(18) . . ?
C14 C13 H14 120.0 . . ?
C12 C13 H14 120.0 . . ?
C13 C14 C15 119.91(17) . . ?
C13 C14 H13 120.0 . . ?
C15 C14 H13 120.0 . . ?
C14 C15 C16 120.40(19) . . ?
C14 C15 H12 119.8 . . ?
C16 C15 H12 119.8 . . ?
C15 C16 C63 120.44(18) . . ?
C15 C16 H11 119.8 . . ?
C63 C16 H11 119.8 . . ?
O1 C17 Mn1 176.86(16) . . ?
N1 C18 C26 123.35(15) . . ?
N1 C18 C19 111.92(13) . . ?
C26 C18 C19 124.71(15) . . ?
N2 C19 N3 112.19(14) . . ?
N2 C19 C18 119.52(13) . . ?
N3 C19 C18 128.28(14) . . ?
N3 C20 C21 131.71(17) . . ?
N3 C20 C25 105.83(14) . . ?
C21 C20 C25 122.45(17) . . ?
C22 C21 C20 116.88(19) . . ?
C22 C21 H19 121.6 . . ?
C20 C21 H19 121.6 . . ?
C21 C22 C23 121.65(19) . . ?
C21 C22 H18 119.2 . . ?
C23 C22 H18 119.2 . . ?
C24 C23 C22 121.96(19) . . ?
C24 C23 H17 119.0 . . ?
C22 C23 H17 119.0 . . ?
C23 C24 C25 117.39(18) . . ?
C23 C24 H16 121.3 . . ?
C25 C24 H16 121.3 . . ?
N2 C25 C24 131.53(15) . . ?
N2 C25 C20 108.78(14) . . ?
C24 C25 C20 119.67(15) . . ?
C27 C26 C18 118.72(17) . . ?
C27 C26 H21 120.6 . . ?
C18 C26 H21 120.6 . . ?
C28 C27 C26 118.78(17) . . ?
C28 C27 H24 120.6 . . ?
C26 C27 H24 120.6 . . ?
C27 C28 C29 119.50(18) . . ?
C27 C28 H23 120.3 . . ?
C29 C28 H23 120.3 . . ?
N1 C29 C28 123.18(17) . . ?
N1 C29 H22 118.4 . . ?
C28 C29 H22 118.4 . . ?
C31 C30 C35 117.77(17) . . ?
C31 C30 P2 124.36(14) . . ?
C35 C30 P2 117.87(14) . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H29 119.7 . . ?
C32 C31 H29 119.7 . . ?
C33 C32 C31 121.0(2) . . ?
C33 C32 H28 119.5 . . ?
C31 C32 H28 119.5 . . ?
C34 C33 C32 119.1(2) . . ?
C34 C33 H27 120.4 . . ?
C32 C33 H27 120.4 . . ?
C33 C34 C35 120.6(2) . . ?
C33 C34 H26 119.7 . . ?
C35 C34 H26 119.7 . . ?
C34 C35 C30 120.75(19) . . ?
C34 C35 H25 119.6 . . ?
C30 C35 H25 119.6 . . ?
C37 C36 C61 120.6(2) . . ?
C37 C36 H34 119.7 . . ?
C61 C36 H34 119.7 . . ?
C38 C37 C36 120.4(2) . . ?
C38 C37 H30 119.8 . . ?
C36 C37 H30 119.8 . . ?
C39 C38 C37 119.98(19) . . ?
C39 C38 H33 120.0 . . ?
C37 C38 H33 120.0 . . ?
C38 C39 C40 119.8(2) . . ?
C38 C39 H32 120.1 . . ?
C40 C39 H32 120.1 . . ?
C61 C40 C39 121.17(17) . . ?
C61 C40 H31 119.4 . . ?
C39 C40 H31 119.4 . . ?
C42 C41 C46 118.03(17) . . ?
C42 C41 P2 121.15(14) . . ?
C46 C41 P2 120.55(13) . . ?
C41 C42 C43 120.0(2) . . ?
C41 C42 H39 120.0 . . ?
C43 C42 H39 120.0 . . ?
C44 C43 C42 120.7(2) . . ?
C44 C43 H38 119.6 . . ?
C42 C43 H38 119.6 . . ?
C45 C44 C43 119.7(2) . . ?
C45 C44 H37 120.1 . . ?
C43 C44 H37 120.1 . . ?
C44 C45 C46 120.2(2) . . ?
C44 C45 H36 119.9 . . ?
C46 C45 H36 119.9 . . ?
C45 C46 C41 121.23(19) . . ?
C45 C46 H35 119.4 . . ?
C41 C46 H35 119.4 . . ?
O4 C47 Mn1 178.75(15) . . ?

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
C17 Mn1 P1 C62 162.14(8) . . . . ?
C47 Mn1 P1 C62 67.03(8) . . . . ?
N2 Mn1 P1 C62 -27.45(7) . . . . ?
N1 Mn1 P1 C62 -105.71(7) . . . . ?
P2 Mn1 P1 C62 121.4(3) . . . . ?
C17 Mn1 P1 C63 42.75(8) . . . . ?
C47 Mn1 P1 C63 -52.36(8) . . . . ?
N2 Mn1 P1 C63 -146.83(7) . . . . ?
N1 Mn1 P1 C63 134.90(7) . . . . ?
P2 Mn1 P1 C63 2.0(3) . . . . ?
C17 Mn1 P1 C6 -73.83(8) . . . . ?
C47 Mn1 P1 C6 -168.94(8) . . . . ?
N2 Mn1 P1 C6 96.58(7) . . . . ?
N1 Mn1 P1 C6 18.32(7) . . . . ?
P2 Mn1 P1 C6 -114.6(3) . . . . ?
C17 Mn1 P2 C41 -165.84(8) . . . . ?
C47 Mn1 P2 C41 -70.78(8) . . . . ?
N2 Mn1 P2 C41 23.76(7) . . . . ?
N1 Mn1 P2 C41 102.02(7) . . . . ?
P1 Mn1 P2 C41 -125.1(3) . . . . ?
C17 Mn1 P2 C30 71.36(8) . . . . ?
C47 Mn1 P2 C30 166.42(8) . . . . ?
N2 Mn1 P2 C30 -99.04(7) . . . . ?
N1 Mn1 P2 C30 -20.78(7) . . . . ?
P1 Mn1 P2 C30 112.1(3) . . . . ?
C17 Mn1 P2 C61 -46.46(8) . . . . ?
C47 Mn1 P2 C61 48.60(8) . . . . ?
N2 Mn1 P2 C61 143.14(7) . . . . ?
N1 Mn1 P2 C61 -138.60(7) . . . . ?
P1 Mn1 P2 C61 -5.7(3) . . . . ?
C17 Mn1 N1 C29 3.62(15) . . . . ?
C47 Mn1 N1 C29 -165.8(4) . . . . ?
N2 Mn1 N1 C29 -176.94(14) . . . . ?
P2 Mn1 N1 C29 92.61(13) . . . . ?
P1 Mn1 N1 C29 -84.57(13) . . . . ?
C17 Mn1 N1 C18 -179.19(12) . . . . ?
C47 Mn1 N1 C18 11.4(5) . . . . ?
N2 Mn1 N1 C18 0.25(11) . . . . ?
P2 Mn1 N1 C18 -90.20(11) . . . . ?
P1 Mn1 N1 C18 92.62(11) . . . . ?
C17 Mn1 N2 C19 3.1(4) . . . . ?
C47 Mn1 N2 C19 -178.84(11) . . . . ?
N1 Mn1 N2 C19 -0.26(11) . . . . ?
P2 Mn1 N2 C19 91.55(11) . . . . ?
P1 Mn1 N2 C19 -90.43(11) . . . . ?
C17 Mn1 N2 C25 -176.3(3) . . . . ?
C47 Mn1 N2 C25 1.76(17) . . . . ?
N1 Mn1 N2 C25 -179.67(17) . . . . ?
P2 Mn1 N2 C25 -87.85(16) . . . . ?
P1 Mn1 N2 C25 90.17(16) . . . . ?
C63 P1 C62 C5 20.54(19) . . . . ?
C6 P1 C62 C5 126.21(17) . . . . ?
Mn1 P1 C62 C5 -107.13(17) . . . . ?
C63 P1 C62 C1 -166.42(14) . . . . ?
C6 P1 C62 C1 -60.74(16) . . . . ?
Mn1 P1 C62 C1 65.92(15) . . . . ?
C62 P1 C63 C12 -119.19(16) . . . . ?
C6 P1 C63 C12 129.62(16) . . . . ?
Mn1 P1 C63 C12 6.57(18) . . . . ?
C62 P1 C63 C16 59.84(17) . . . . ?
C6 P1 C63 C16 -51.35(17) . . . . ?
Mn1 P1 C63 C16 -174.40(14) . . . . ?
C41 P2 C61 C40 122.21(16) . . . . ?
C30 P2 C61 C40 -129.62(16) . . . . ?
Mn1 P2 C61 C40 -3.12(18) . . . . ?
C41 P2 C61 C36 -56.47(17) . . . . ?
C30 P2 C61 C36 51.70(17) . . . . ?
Mn1 P2 C61 C36 178.21(14) . . . . ?
C5 C62 C1 C2 -1.6(3) . . . . ?
P1 C62 C1 C2 -174.88(16) . . . . ?
C62 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C1 C62 C5 C4 1.6(4) . . . . ?
P1 C62 C5 C4 174.9(2) . . . . ?
C3 C4 C5 C62 -0.1(5) . . . . ?
C62 P1 C6 C7 36.71(17) . . . . ?
C63 P1 C6 C7 143.24(15) . . . . ?
Mn1 P1 C6 C7 -90.76(15) . . . . ?
C62 P1 C6 C11 -151.27(14) . . . . ?
C63 P1 C6 C11 -44.75(16) . . . . ?
Mn1 P1 C6 C11 81.25(15) . . . . ?
C11 C6 C7 C8 0.0(3) . . . . ?
P1 C6 C7 C8 172.03(15) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C6 0.0(4) . . . . ?
C7 C6 C11 C10 -0.3(3) . . . . ?
P1 C6 C11 C10 -172.81(18) . . . . ?
C16 C63 C12 C13 -0.6(3) . . . . ?
P1 C63 C12 C13 178.42(16) . . . . ?
C63 C12 C13 C14 -1.0(3) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C63 -2.0(4) . . . . ?
C12 C63 C16 C15 2.1(3) . . . . ?
P1 C63 C16 C15 -176.95(18) . . . . ?
C47 Mn1 C17 O1 179(100) . . . . ?
N2 Mn1 C17 O1 -3(3) . . . . ?
N1 Mn1 C17 O1 1(3) . . . . ?
P2 Mn1 C17 O1 -91(3) . . . . ?
P1 Mn1 C17 O1 91(3) . . . . ?
C29 N1 C18 C26 -1.2(2) . . . . ?
Mn1 N1 C18 C26 -178.71(13) . . . . ?
C29 N1 C18 C19 177.31(14) . . . . ?
Mn1 N1 C18 C19 -0.19(17) . . . . ?
C25 N2 C19 N3 -0.49(18) . . . . ?
Mn1 N2 C19 N3 179.90(11) . . . . ?
C25 N2 C19 C18 179.86(14) . . . . ?
Mn1 N2 C19 C18 0.26(18) . . . . ?
C20 N3 C19 N2 0.6(2) . . . . ?
C20 N3 C19 C18 -179.80(16) . . . . ?
N1 C18 C19 N2 0.0(2) . . . . ?
C26 C18 C19 N2 178.46(16) . . . . ?
N1 C18 C19 N3 -179.63(16) . . . . ?
C26 C18 C19 N3 -1.1(3) . . . . ?
C19 N3 C20 C21 178.7(2) . . . . ?
C19 N3 C20 C25 -0.4(2) . . . . ?
N3 C20 C21 C22 -178.8(2) . . . . ?
C25 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C19 N2 C25 C24 -178.08(18) . . . . ?
Mn1 N2 C25 C24 1.4(3) . . . . ?
C19 N2 C25 C20 0.20(18) . . . . ?
Mn1 N2 C25 C20 179.64(13) . . . . ?
C23 C24 C25 N2 178.56(18) . . . . ?
C23 C24 C25 C20 0.4(3) . . . . ?
N3 C20 C25 N2 0.1(2) . . . . ?
C21 C20 C25 N2 -179.06(18) . . . . ?
N3 C20 C25 C24 178.66(16) . . . . ?
C21 C20 C25 C24 -0.5(3) . . . . ?
N1 C18 C26 C27 1.7(3) . . . . ?
C19 C18 C26 C27 -176.61(17) . . . . ?
C18 C26 C27 C28 -0.8(3) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C18 N1 C29 C28 -0.2(3) . . . . ?
Mn1 N1 C29 C28 176.99(14) . . . . ?
C27 C28 C29 N1 1.1(3) . . . . ?
C41 P2 C30 C31 -9.5(2) . . . . ?
C61 P2 C30 C31 -115.58(19) . . . . ?
Mn1 P2 C30 C31 117.80(18) . . . . ?
C41 P2 C30 C35 169.69(15) . . . . ?
C61 P2 C30 C35 63.58(16) . . . . ?
Mn1 P2 C30 C35 -63.04(16) . . . . ?
C35 C30 C31 C32 -1.1(4) . . . . ?
P2 C30 C31 C32 178.0(2) . . . . ?
C30 C31 C32 C33 0.4(5) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C32 C33 C34 C35 -1.0(4) . . . . ?
C33 C34 C35 C30 0.2(4) . . . . ?
C31 C30 C35 C34 0.9(3) . . . . ?
P2 C30 C35 C34 -178.36(17) . . . . ?
C40 C61 C36 C37 -1.1(3) . . . . ?
P2 C61 C36 C37 177.67(19) . . . . ?
C61 C36 C37 C38 1.3(4) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C37 C38 C39 C40 -0.9(4) . . . . ?
C36 C61 C40 C39 -0.2(3) . . . . ?
P2 C61 C40 C39 -178.87(16) . . . . ?
C38 C39 C40 C61 1.2(3) . . . . ?
C30 P2 C41 C42 -126.89(15) . . . . ?
C61 P2 C41 C42 -22.72(17) . . . . ?
Mn1 P2 C41 C42 104.33(15) . . . . ?
C30 P2 C41 C46 59.12(16) . . . . ?
C61 P2 C41 C46 163.29(14) . . . . ?
Mn1 P2 C41 C46 -69.66(15) . . . . ?
C46 C41 C42 C43 -0.9(3) . . . . ?
P2 C41 C42 C43 -174.99(18) . . . . ?
C41 C42 C43 C44 1.2(4) . . . . ?
C42 C43 C44 C45 -1.0(4) . . . . ?
C43 C44 C45 C46 0.6(4) . . . . ?
C44 C45 C46 C41 -0.3(3) . . . . ?
C42 C41 C46 C45 0.5(3) . . . . ?
P2 C41 C46 C45 174.63(15) . . . . ?
C17 Mn1 C47 O4 -142(7) . . . . ?
N2 Mn1 C47 O4 38(7) . . . . ?
N1 Mn1 C47 O4 27(7) . . . . ?
P2 Mn1 C47 O4 129(7) . . . . ?
P1 Mn1 C47 O4 -54(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C24 H16 O4 0.93 2.62 3.456(2) 149.7 .
C15 H12 O8 0.93 2.59 3.417(3) 147.9 1_556
C11 H7 O1 0.93 2.55 3.198(2) 127.2 2_667
C7 H10 O8 0.93 2.55 3.336(3) 142.7 2_676
N3 H20 O7 0.86 2.39 3.106(2) 141.6 2_676
N3 H20 O7 0.86 2.21 2.930(2) 140.7 .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.319
_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_exp_6448
_database_code_depnum_ccdc_archive 'CCDC 1548084'
_audit_update_record             
;
2019-05-26 deposited with the CCDC.	2019-06-17 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         'C22 H13 Br1 Mn1 N5 O3'
_chemical_formula_sum            'C23 H17 Br Mn N5 O4'
_chemical_formula_weight         562.27

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'
Br Br -0.2901 2.4595 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   7.2679(14)
_cell_length_b                   15.531(5)
_cell_length_c                   20.574(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.920(17)
_cell_angle_gamma                90
_cell_volume                     2294.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2989
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      28.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.358
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9696
_diffrn_reflns_av_unetI/netI     0.2866
_diffrn_reflns_av_R_equivalents  0.1422
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.414
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4043
_reflns_number_gt                1540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0000(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4043
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2399
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.2319
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          3.728
_refine_ls_shift/su_mean         0.013

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
Br1 Br -0.07991(18) 0.17545(11) 0.09374(7) 0.0636(6) Uani 1 1 d . . . . .
Mn2 Mn 0.2550(2) 0.14819(13) 0.14606(9) 0.0372(6) Uani 1 1 d . . . . .
N1 N 0.3014(11) 0.0995(7) 0.0574(5) 0.036(3) Uani 1 1 d . . . . .
C2 C 0.3199(13) 0.0601(9) -0.0474(6) 0.041(4) Uani 1 1 d . . . . .
N4 N 0.0595(12) 0.0162(6) 0.3159(4) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.1806(13) -0.0284(8) 0.1009(6) 0.033(3) Uani 1 1 d . . . . .
N6 N 0.2467(11) -0.0046(7) -0.0149(5) 0.042(3) Uani 1 1 d . . . . .
H6 H 0.2103 -0.0536 -0.0317 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3329(17) 0.0647(9) 0.3665(6) 0.048(4) Uani 1 1 d . . . . .
N8 N 0.1956(10) 0.0140(6) 0.1580(4) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.4919(16) 0.1413(9) 0.1881(6) 0.045(4) Uani 1 1 d . . . . .
C10 C 0.1531(14) -0.0295(9) 0.2096(5) 0.033(3) Uani 1 1 d . . . . .
C11 C 0.3531(14) 0.1291(8) -0.0022(6) 0.035(3) Uani 1 1 d . . . . .
C12 C 0.1776(15) 0.1902(9) 0.2233(7) 0.044(3) Uani 1 1 d . . . . .
C13 C 0.2400(14) 0.0200(10) 0.0475(6) 0.041(3) Uani 1 1 d . . . . .
O14 O 0.6345(12) 0.1429(7) 0.2175(5) 0.076(3) Uani 1 1 d . . . . .
C15 C 0.4150(15) 0.1475(10) -0.1311(6) 0.049(4) Uani 1 1 d . . . . .
H15 H 0.4346 0.1561 -0.1743 0.059 Uiso 1 1 calc R U . . .
O16 O 0.1253(12) 0.2140(7) 0.2675(4) 0.065(3) Uani 1 1 d . . . . .
C17 C 0.1228(14) -0.1139(9) 0.0919(6) 0.043(4) Uani 1 1 d . . . . .
H17 H 0.1185 -0.1420 0.0518 0.052 Uiso 1 1 calc R U . . .
O18 O 0.3242(14) 0.3293(7) 0.1166(5) 0.074(3) Uani 1 1 d . . . . .
C19 C 0.4193(16) 0.2053(9) -0.0200(6) 0.046(3) Uani 1 1 d . . . . .
H19 H 0.4420 0.2509 0.0095 0.056 Uiso 1 1 calc R U . . .
C21 C 0.0736(15) -0.1531(9) 0.1451(7) 0.047(4) Uani 1 1 d . . . . .
H21 H 0.0279 -0.2091 0.1417 0.057 Uiso 1 1 calc R U . . .
C22 C 0.2977(18) 0.2606(11) 0.1269(6) 0.051(4) Uani 1 1 d . . . . .
C23 C 0.3489(14) 0.0703(10) -0.1129(6) 0.046(4) Uani 1 1 d . . . . .
H23 H 0.3239 0.0256 -0.1431 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4602(19) 0.0995(11) 0.4160(8) 0.074(5) Uani 1 1 d . . . . .
H24 H 0.5812 0.1118 0.4095 0.089 Uiso 1 1 calc R U . . .
N25 N 0.3557(12) 0.0389(7) 0.3035(5) 0.050(3) Uani 1 1 d . . . . .
H25 H 0.4558 0.0412 0.2861 0.060 Uiso 1 1 calc R U . . .
C27 C 0.1504(19) 0.0465(9) 0.3735(6) 0.047(4) Uani 1 1 d . . . . .
C29 C 0.1934(14) 0.0103(8) 0.2766(5) 0.031(3) Uani 1 1 d . . . . .
C30 C 0.403(2) 0.1153(11) 0.4746(8) 0.074(5) Uani 1 1 d . . . . .
H30 H 0.4863 0.1370 0.5098 0.089 Uiso 1 1 calc R U . . .
C31 C 0.220(3) 0.0986(11) 0.4813(8) 0.087(6) Uani 1 1 d . . . . .
H31 H 0.1824 0.1121 0.5213 0.104 Uiso 1 1 calc R U . . .
C33 C 0.0906(15) -0.1108(9) 0.2045(7) 0.051(4) Uani 1 1 d . . . . .
H33 H 0.0586 -0.1387 0.2412 0.061 Uiso 1 1 calc R U . . .
C34 C 0.4523(17) 0.2125(10) -0.0858(7) 0.062(4) Uani 1 1 d . . . . .
H34 H 0.5017 0.2638 -0.0989 0.074 Uiso 1 1 calc R U . . .
C40 C 0.088(2) 0.0631(11) 0.4326(8) 0.070(5) Uani 1 1 d . . . . .
H40 H -0.0332 0.0515 0.4392 0.084 Uiso 1 1 calc R U . . .
O1 O 0.6993(12) 0.9602(7) 0.2899(5) 0.062(3) Uani 1 1 d . . . . .
H1 H 0.6476 1.0002 0.3058 0.093 Uiso 1 1 calc R U . . .
C1 C 0.6667(19) 0.8849(11) 0.3214(7) 0.079(5) Uani 1 1 d . . . . .
H1A H 0.5854 0.8488 0.2919 0.119 Uiso 1 1 calc R U . . .
H1B H 0.6094 0.8978 0.3593 0.119 Uiso 1 1 calc R U . . .
H1C H 0.7826 0.8556 0.3350 0.119 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
Br1 Mn2 2.540(2) . ?
Mn2 C22 1.827(16) . ?
Mn2 C9 1.806(12) . ?
Mn2 C12 1.883(15) . ?
Mn2 N1 2.051(10) . ?
Mn2 N8 2.150(10) . ?
N1 C13 1.317(15) . ?
N1 C11 1.414(14) . ?
C2 N6 1.360(15) . ?
C2 C23 1.406(15) . ?
C2 C11 1.415(16) . ?
N4 C27 1.350(15) . ?
N4 C29 1.362(12) . ?
C5 N8 1.336(13) . ?
C5 C17 1.396(16) . ?
C5 C13 1.451(16) . ?
N6 C13 1.349(14) . ?
C7 C24 1.376(16) . ?
C7 N25 1.391(15) . ?
C7 C27 1.385(16) . ?
N8 C10 1.336(13) . ?
C9 O14 1.116(11) . ?
C10 C33 1.341(16) . ?
C10 C29 1.497(15) . ?
C11 C19 1.349(16) . ?
C12 O16 1.102(14) . ?
C15 C23 1.365(18) . ?
C15 C34 1.374(17) . ?
C17 C21 1.349(16) . ?
O18 C22 1.111(16) . ?
C19 C34 1.415(17) . ?
C21 C33 1.375(17) . ?
C24 C30 1.355(19) . ?
N25 C29 1.300(12) . ?
C27 C40 1.386(18) . ?
C30 C31 1.39(2) . ?
C31 C40 1.39(2) . ?
O1 C1 1.376(16) . ?

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
C22 Mn2 C9 88.8(6) . . ?
C22 Mn2 C12 86.2(6) . . ?
C9 Mn2 C12 90.2(5) . . ?
C22 Mn2 N1 96.0(5) . . ?
C9 Mn2 N1 97.4(4) . . ?
C12 Mn2 N1 172.2(4) . . ?
C22 Mn2 N8 174.1(4) . . ?
C9 Mn2 N8 94.6(5) . . ?
C12 Mn2 N8 98.5(5) . . ?
N1 Mn2 N8 78.9(4) . . ?
C22 Mn2 Br1 86.1(4) . . ?
C9 Mn2 Br1 173.1(4) . . ?
C12 Mn2 Br1 84.7(3) . . ?
N1 Mn2 Br1 87.9(2) . . ?
N8 Mn2 Br1 90.8(2) . . ?
C13 N1 C11 107.5(10) . . ?
C13 N1 Mn2 112.6(8) . . ?
C11 N1 Mn2 138.9(9) . . ?
N6 C2 C23 133.1(13) . . ?
N6 C2 C11 106.1(11) . . ?
C23 C2 C11 120.6(13) . . ?
C27 N4 C29 104.3(9) . . ?
N8 C5 C17 124.6(12) . . ?
N8 C5 C13 114.6(11) . . ?
C17 C5 C13 120.7(12) . . ?
C13 N6 C2 109.4(11) . . ?
C24 C7 N25 129.7(13) . . ?
C24 C7 C27 123.3(13) . . ?
N25 C7 C27 107.0(10) . . ?
C10 N8 C5 116.9(11) . . ?
C10 N8 Mn2 131.1(8) . . ?
C5 N8 Mn2 111.6(8) . . ?
O14 C9 Mn2 173.8(12) . . ?
N8 C10 C33 122.1(12) . . ?
N8 C10 C29 119.1(11) . . ?
C33 C10 C29 118.5(12) . . ?
C19 C11 C2 121.2(12) . . ?
C19 C11 N1 132.4(12) . . ?
C2 C11 N1 106.4(11) . . ?
O16 C12 Mn2 177.2(11) . . ?
N1 C13 N6 110.5(11) . . ?
N1 C13 C5 120.2(11) . . ?
N6 C13 C5 129.3(13) . . ?
C23 C15 C34 120.0(12) . . ?
C21 C17 C5 115.6(13) . . ?
C11 C19 C34 116.7(12) . . ?
C17 C21 C33 120.5(13) . . ?
O18 C22 Mn2 178.6(12) . . ?
C15 C23 C2 118.3(13) . . ?
C30 C24 C7 117.8(14) . . ?
C29 N25 C7 105.3(9) . . ?
N4 C27 C40 130.8(13) . . ?
N4 C27 C7 109.1(10) . . ?
C40 C27 C7 120.1(14) . . ?
N25 C29 N4 114.1(11) . . ?
N25 C29 C10 124.7(10) . . ?
N4 C29 C10 121.2(10) . . ?
C24 C30 C31 118.9(13) . . ?
C40 C31 C30 124.8(15) . . ?
C10 C33 C21 120.1(13) . . ?
C15 C34 C19 123.2(13) . . ?
C31 C40 C27 115.1(15) . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_h
_database_code_depnum_ccdc_archive 'CCDC 1851697'
_audit_update_record             
;
2019-05-26 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C17 H10 Br Mn N4 O3)'
_chemical_formula_sum            'C4.25 H2.5 Br0.25 Mn0.25 N O0.75'
_chemical_formula_weight         113.28
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   7.090(2)
_cell_length_b                   18.276(6)
_cell_length_c                   13.255(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.754(6)
_cell_angle_gamma                90
_cell_volume                     1705.8(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    1600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.872
_cell_measurement_theta_min      2.893
_exptl_absorpt_coefficient_mu    3.141
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0870 before and 0.0451 after correction.
The Ratio of minimum to maximum transmission is 0.7867.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.7643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896.6285
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10348
_diffrn_reflns_theta_full        27.7089
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         2.71
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9795
_diffrn_measured_fraction_theta_max 0.9795
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2418
_reflns_number_total             3920
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.0575
_refine_diff_density_min         -1.2192
_refine_diff_density_rms         0.2412
_refine_ls_d_res_high            0.7643
_refine_ls_d_res_low             7.5066
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      0.9305
_refine_ls_shift/su_max          1.5057
_refine_ls_shift/su_mean         0.0069
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+1.2896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.1019
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C10(H10), C5(H5), C11(H11), C2(H2), C4(H4), C3(H3), C12(H12),
 N3(H3a), N2(H2a)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Br1 Br 1.10447(7) 0.32725(2) 0.43891(4) 0.03659(16) Uani 1.000000 .
Mn2 Mn 0.80402(9) 0.30950(3) 0.52736(5) 0.02906(19) Uani 1.000000 .
C8 C 0.8584(5) 0.4580(2) 0.5982(3) 0.0244(9) Uani 1.000000 .
C7 C 0.7520(5) 0.4649(2) 0.4994(3) 0.0238(9) Uani 1.000000 .
C9 C 1.0044(6) 0.4732(2) 0.7517(3) 0.0260(10) Uani 1.000000 .
C1 C 0.6000(6) 0.4251(2) 0.3594(3) 0.0279(10) Uani 1.000000 .
C13 C 1.0713(6) 0.3470(2) 0.7971(3) 0.0356(11) Uani 1.000000 .
H13 H 1.0691(6) 0.2974(2) 0.7816(3) 0.0427(14) Uiso 1.000000 R
C10 C 1.0833(6) 0.4984(2) 0.8453(3) 0.0340(11) Uani 1.000000 .
H10 H 1.0867(6) 0.5480(2) 0.8610(3) 0.0408(13) Uiso 1.000000 R
C5 C 0.5161(6) 0.5397(2) 0.2700(3) 0.0323(11) Uani 1.000000 .
H5 H 0.5166(6) 0.5906(2) 0.2671(3) 0.0388(13) Uiso 1.000000 R
C14 C 0.9936(6) 0.3984(2) 0.7270(3) 0.0259(10) Uani 1.000000 .
C11 C 1.1563(7) 0.4468(3) 0.9138(4) 0.0429(13) Uani 1.000000 .
H11 H 1.2105(7) 0.4617(3) 0.9778(4) 0.0515(15) Uiso 1.000000 R
C15 C 0.9259(7) 0.2351(2) 0.5964(4) 0.0388(12) Uani 1.000000 .
C6 C 0.5994(5) 0.5016(2) 0.3545(3) 0.0245(10) Uani 1.000000 .
C2 C 0.5127(6) 0.3839(2) 0.2787(4) 0.0380(12) Uani 1.000000 .
H2 H 0.5095(6) 0.3331(2) 0.2814(4) 0.0456(14) Uiso 1.000000 R
C4 C 0.4327(6) 0.4976(3) 0.1907(4) 0.0403(12) Uani 1.000000 .
H4 H 0.3753(6) 0.5207(3) 0.1325(4) 0.0484(15) Uiso 1.000000 R
C16 C 0.7128(7) 0.2450(2) 0.4298(4) 0.0389(12) Uani 1.000000 .
C3 C 0.4320(7) 0.4214(3) 0.1955(4) 0.0431(13) Uani 1.000000 .
H3 H 0.3746(7) 0.3952(3) 0.1401(4) 0.0517(15) Uiso 1.000000 R
C12 C 1.1515(7) 0.3721(3) 0.8901(4) 0.0425(13) Uani 1.000000 .
H12 H 1.2038(7) 0.3387(3) 0.9384(4) 0.0510(15) Uiso 1.000000 R
C17 C 0.5983(7) 0.2917(2) 0.5911(4) 0.0392(12) Uani 1.000000 .
N4 N 0.9001(4) 0.39057(17) 0.6293(3) 0.0252(8) Uani 1.000000 .
N1 N 0.6977(5) 0.40344(17) 0.4521(3) 0.0274(8) Uani 1.000000 .
N3 N 0.9188(4) 0.50944(17) 0.6671(3) 0.0257(8) Uani 1.000000 .
H3a H 0.9064(4) 0.55602(17) 0.6598(3) 0.0308(10) Uiso 1.000000 R
N2 N 0.6958(4) 0.52530(17) 0.4451(3) 0.0260(8) Uani 1.000000 .
H2a H 0.7162(4) 0.57000(17) 0.4635(3) 0.0312(10) Uiso 1.000000 R
O1 O 0.4732(5) 0.2771(2) 0.6322(3) 0.0598(11) Uani 1.000000 .
O2 O 0.9982(6) 0.18569(18) 0.6371(3) 0.0652(12) Uani 1.000000 .
O3 O 0.6528(6) 0.20158(19) 0.3736(3) 0.0677(13) Uani 1.000000 .


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
Br1 Mn2 2.5701(11) . ?
Mn2 C15 1.803(5) . ?
Mn2 C16 1.813(5) . ?
Mn2 C17 1.799(6) . ?
Mn2 N4 2.066(3) . ?
Mn2 N1 2.082(3) . ?
C8 C7 1.438(5) . ?
C8 N4 1.322(5) . ?
C8 N3 1.344(5) . ?
C7 N1 1.322(5) . ?
C7 N2 1.352(5) . ?
C9 C10 1.378(6) . ?
C9 C14 1.406(5) . ?
C9 N3 1.380(5) . ?
C1 C6 1.399(5) . ?
C1 C2 1.392(6) . ?
C1 N1 1.395(5) . ?
C13 C14 1.389(5) . ?
C13 C12 1.374(6) . ?
C10 C11 1.368(6) . ?
C5 C6 1.391(6) . ?
C5 C4 1.378(6) . ?
C14 N4 1.392(5) . ?
C11 C12 1.401(6) . ?
C15 O2 1.142(5) . ?
C6 N2 1.381(5) . ?
C2 C3 1.365(6) . ?
C4 C3 1.395(6) . ?
C16 O3 1.136(5) . ?
C17 O1 1.126(6) . ?

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
C15 Mn2 Br1 87.33(16) . . ?
C16 Mn2 Br1 90.12(16) . . ?
C16 Mn2 C15 88.9(2) . . ?
C17 Mn2 Br1 176.66(14) . . ?
C17 Mn2 C15 89.5(2) . . ?
C17 Mn2 C16 88.7(2) . . ?
N4 Mn2 Br1 88.87(10) . . ?
N4 Mn2 C15 96.18(17) . . ?
N4 Mn2 C16 174.77(17) . . ?
N4 Mn2 C17 92.62(18) . . ?
N1 Mn2 Br1 87.14(10) . . ?
N1 Mn2 C15 172.15(17) . . ?
N1 Mn2 C16 96.67(17) . . ?
N1 Mn2 C17 96.09(17) . . ?
N1 Mn2 N4 78.15(12) . . ?
N4 C8 C7 116.0(3) . . ?
N3 C8 C7 130.4(3) . . ?
N3 C8 N4 113.5(4) . . ?
N1 C7 C8 116.8(3) . . ?
N2 C7 C8 130.3(3) . . ?
N2 C7 N1 112.9(3) . . ?
C14 C9 C10 122.6(4) . . ?
N3 C9 C10 131.7(4) . . ?
N3 C9 C14 105.7(3) . . ?
C2 C1 C6 120.4(4) . . ?
N1 C1 C6 108.9(3) . . ?
N1 C1 C2 130.8(4) . . ?
C12 C13 C14 117.7(4) . . ?
C11 C10 C9 116.7(4) . . ?
C4 C5 C6 115.9(4) . . ?
C13 C14 C9 119.7(4) . . ?
N4 C14 C9 108.9(3) . . ?
N4 C14 C13 131.4(4) . . ?
C12 C11 C10 121.7(4) . . ?
O2 C15 Mn2 176.8(4) . . ?
C5 C6 C1 122.5(4) . . ?
N2 C6 C1 105.9(3) . . ?
N2 C6 C5 131.5(4) . . ?
C3 C2 C1 117.1(4) . . ?
C3 C4 C5 121.8(4) . . ?
O3 C16 Mn2 175.5(5) . . ?
C4 C3 C2 122.3(4) . . ?
C11 C12 C13 121.6(4) . . ?
O1 C17 Mn2 176.4(4) . . ?
C8 N4 Mn2 114.9(3) . . ?
C14 N4 Mn2 140.1(3) . . ?
C14 N4 C8 104.9(3) . . ?
C7 N1 Mn2 113.9(3) . . ?
C1 N1 Mn2 140.4(3) . . ?
C1 N1 C7 105.3(3) . . ?
C9 N3 C8 107.0(3) . . ?
C6 N2 C7 107.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
