# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_C21H22BrIMnN5O4
_audit_creation_date             2013-07-25
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H16 I Mn N5 O3, C3 H6 O, Br'
_chemical_formula_sum            'C21 H22 Br I Mn N5 O4'
_chemical_formula_weight         670.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.8908(3)
_cell_length_b                   11.9141(4)
_cell_length_c                   12.1870(3)
_cell_angle_alpha                98.487(2)
_cell_angle_beta                 110.618(3)
_cell_angle_gamma                106.055(3)
_cell_volume                     1242.87(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    200
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.16
_exptl_absorpt_coefficient_mu    3.417
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13673
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.16
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_reflns_number_gt                3727
_reflns_number_total             4376
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_data_collection       'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_data_reduction        'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0200
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0287P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0466
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4a(0.019) H4b(0.019) H5(0.018) H6(0.021) H7(0.024) H8(0.021)
 H9(0.023) H10(0.026) H11(0.021) H12a(0.024) H12b(0.024) H14(0.023) H15(0.023)
 H17(0.024) H18(0.023) H19a(0.046) H19b(0.046) H19c(0.046) H21a(0.053)
 H21b(0.053) H21c(0.053)
 Fixed X: H4a(0.0792) H4b(0.0041) H5(0.2633) H6(0.2992) H7(0.2915) H8(0.2222)
 H9(0.5098) H10(0.6341) H11(0.473) H12a(-0.0183) H12b(-0.124) H14(-0.1168) H15(-
 0.3329) H17(-0.5838) H18(-0.366) H19a(0.372) H19b(0.4332) H19c(0.3546)
 H21a(0.0738) H21b(-0.0326) H21c(0.0573)
 Fixed Y: H4a(0.7424) H4b(0.8455) H5(0.9406) H6(1.1649) H7(1.275) H8(1.1187)
 H9(0.8813) H10(0.7791) H11(0.7351) H12a(0.5929) H12b(0.6152) H14(0.5587)
 H15(0.5025) H17(0.5817) H18(0.6428) H19a(0.7762) H19b(0.8) H19c(0.8867)
 H21a(0.6886) H21b(0.6623) H21c(0.7991)
 Fixed Z: H4a(0.0136) H4b(0.0104) H5(0.062) H6(0.1521) H7(0.3409) H8(0.4476)
 H9(0.115) H10(0.2663) H11(0.384) H12a(0.0962) H12b(0.1643) H14(-0.1262) H15(-
 0.3117) H17(-0.1319) H18(0.0529) H19a(0.7451) H19b(0.8898) H19c(0.8242)
 H21a(0.6178) H21b(0.691) H21c(0.6978)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
H1 H -0.047(2) 0.8123(19) 0.1542(19) 0.011(6) Uiso 1 1 d . . .
H4a H 0.0792 0.7424 0.0136 0.019 Uiso 1 1 calc R . .
H4b H 0.0041 0.8455 0.0104 0.019 Uiso 1 1 calc R . .
H5 H 0.2633 0.9406 0.0620 0.018 Uiso 1 1 calc R . .
H6 H 0.2992 1.1649 0.1521 0.021 Uiso 1 1 calc R . .
H7 H 0.2915 1.2750 0.3409 0.024 Uiso 1 1 calc R . .
H8 H 0.2222 1.1187 0.4476 0.021 Uiso 1 1 calc R . .
H9 H 0.5098 0.8813 0.1150 0.023 Uiso 1 1 calc R . .
H10 H 0.6341 0.7791 0.2663 0.026 Uiso 1 1 calc R . .
H11 H 0.4730 0.7351 0.3840 0.021 Uiso 1 1 calc R . .
H12a H -0.0183 0.5929 0.0962 0.024 Uiso 1 1 calc R . .
H12b H -0.1240 0.6152 0.1643 0.024 Uiso 1 1 calc R . .
H14 H -0.1168 0.5587 -0.1262 0.023 Uiso 1 1 calc R . .
H15 H -0.3329 0.5025 -0.3117 0.023 Uiso 1 1 calc R . .
H17 H -0.5838 0.5817 -0.1319 0.024 Uiso 1 1 calc R . .
H18 H -0.3660 0.6428 0.0529 0.023 Uiso 1 1 calc R . .
C1 C 0.3132(3) 0.88446(19) 0.4947(2) 0.0169(5) Uani 1 1 d . . .
C2 C 0.1296(2) 0.6758(2) 0.36006(19) 0.0181(5) Uani 1 1 d . . .
C3 C 0.0227(3) 0.84375(19) 0.3906(2) 0.0182(5) Uani 1 1 d . . .
C4 C 0.0754(2) 0.81319(19) 0.06482(19) 0.0162(5) Uani 1 1 d . . .
C5 C 0.2358(2) 0.91025(18) 0.12639(19) 0.0147(5) Uani 1 1 d . . .
C6 C 0.2767(2) 1.13046(18) 0.2120(2) 0.0172(5) Uani 1 1 d . . .
C7 C 0.2724(3) 1.19077(19) 0.3150(2) 0.0204(5) Uani 1 1 d . . .
C8 C 0.2342(2) 1.10323(18) 0.3735(2) 0.0172(5) Uani 1 1 d . . .
C9 C 0.4755(2) 0.85330(19) 0.1730(2) 0.0189(5) Uani 1 1 d . . .
C10 C 0.5436(3) 0.7975(2) 0.2555(2) 0.0216(5) Uani 1 1 d . . .
C11 C 0.4531(2) 0.77352(18) 0.3201(2) 0.0173(5) Uani 1 1 d . . .
C12 C -0.0847(3) 0.63966(18) 0.1039(2) 0.0202(5) Uani 1 1 d . . .
C13 C -0.2202(2) 0.60512(18) -0.0175(2) 0.0174(5) Uani 1 1 d . . .
C14 C -0.2113(3) 0.56378(18) -0.1269(2) 0.0195(5) Uani 1 1 d . . .
C15 C -0.3397(3) 0.52981(18) -0.2372(2) 0.0194(5) Uani 1 1 d . . .
C16 C -0.4768(2) 0.53611(19) -0.2374(2) 0.0188(5) Uani 1 1 d . . .
C17 C -0.4887(3) 0.57748(19) -0.1306(2) 0.0200(5) Uani 1 1 d . . .
C18 C -0.3593(3) 0.61285(19) -0.0209(2) 0.0193(5) Uani 1 1 d . . .
N1 N 0.0129(2) 0.77213(15) 0.15208(16) 0.0139(4) Uani 1 1 d . . .
N2 N 0.2428(2) 1.01285(15) 0.21223(16) 0.0141(4) Uani 1 1 d . . .
N3 N 0.21684(19) 0.99446(15) 0.31126(15) 0.0137(4) Uani 1 1 d . . .
N4 N 0.3501(2) 0.86085(15) 0.19000(15) 0.0139(4) Uani 1 1 d . . .
N5 N 0.33376(19) 0.81186(15) 0.28012(16) 0.0143(4) Uani 1 1 d . . .
O1 O 0.40781(18) 0.92024(14) 0.59280(14) 0.0262(4) Uani 1 1 d . . .
O2 O 0.10548(19) 0.58128(14) 0.37717(15) 0.0293(4) Uani 1 1 d . . .
O3 O -0.06652(19) 0.85279(15) 0.42768(15) 0.0284(4) Uani 1 1 d . . .
Mn1 Mn 0.16931(4) 0.82622(3) 0.33940(3) 0.01269(8) Uani 1 1 d . . .
I1 I -0.673281(18) 0.482393(15) -0.402536(14) 0.03211(6) Uani 1 1 d . . .
H19a H 0.3720 0.7762 0.7451 0.046 Uiso 1 1 calc R . .
H19b H 0.4332 0.8000 0.8898 0.046 Uiso 1 1 calc R . .
H19c H 0.3546 0.8867 0.8242 0.046 Uiso 1 1 calc R . .
H21a H 0.0738 0.6886 0.6178 0.053 Uiso 1 1 calc R . .
H21b H -0.0326 0.6623 0.6910 0.053 Uiso 1 1 calc R . .
H21c H 0.0573 0.7991 0.6978 0.053 Uiso 1 1 calc R . .
C19 C 0.3528(3) 0.8032(2) 0.8164(2) 0.0309(6) Uani 1 1 d . . .
C20 C 0.1984(3) 0.7221(2) 0.8009(2) 0.0239(5) Uani 1 1 d . . .
C21 C 0.0625(3) 0.7176(2) 0.6925(2) 0.0352(7) Uani 1 1 d . . .
O4 O 0.1834(2) 0.66384(16) 0.87204(16) 0.0350(4) Uani 1 1 d . . .
Br1 Br 0.19349(2) 0.048829(19) 0.88421(2) 0.01836(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
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C4 C5 1.519(3) . ?
C5 H5 1.0000 . ?
C6 H6 0.9500 . ?
C6 C7 1.372(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.369(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.386(3) . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C12 C13 1.507(3) . ?
C13 C14 1.393(3) . ?
C13 C18 1.391(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.392(3) . ?
C16 C15 1.378(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(3) . ?
N1 H1 0.87(2) . ?
N1 C4 1.484(3) . ?
N1 C12 1.501(3) . ?
N2 C5 1.456(3) . ?
N2 C6 1.348(3) . ?
N3 C8 1.334(3) . ?
N3 N2 1.355(2) . ?
N4 C5 1.453(3) . ?
N4 C9 1.351(3) . ?
N5 C11 1.341(3) . ?
N5 N4 1.355(2) . ?
O1 C1 1.153(3) . ?
O2 C2 1.151(3) . ?
O3 C3 1.146(3) . ?
Mn1 C1 1.805(2) . ?
Mn1 C2 1.801(2) . ?
Mn1 C3 1.818(2) . ?
Mn1 N1 2.1325(17) . ?
Mn1 N3 2.0375(17) . ?
Mn1 N5 2.0351(18) . ?
I1 C16 2.101(2) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C19 C20 1.493(3) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C21 C20 1.498(3) . ?
O4 C20 1.211(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mn1 178.0(2) . . ?
O2 C2 Mn1 177.8(2) . . ?
O3 C3 Mn1 176.6(2) . . ?
H4b C4 H4a 107.7 . . ?
C5 C4 H4a 108.9 . . ?
C5 C4 H4b 108.9 . . ?
N1 C4 H4a 108.9 . . ?
N1 C4 H4b 108.9 . . ?
N1 C4 C5 113.37(17) . . ?
C4 C5 H5 108.2 . . ?
N2 C5 H5 108.2 . . ?
N2 C5 C4 112.11(18) . . ?
N4 C5 H5 108.2 . . ?
N4 C5 C4 111.03(17) . . ?
N4 C5 N2 108.93(16) . . ?
C7 C6 H6 126.7 . . ?
N2 C6 H6 126.7 . . ?
N2 C6 C7 106.7(2) . . ?
C6 C7 H7 127.1 . . ?
C6 C7 C8 105.84(19) . . ?
C8 C7 H7 127.1 . . ?
C7 C8 H8 124.7 . . ?
N3 C8 H8 124.7 . . ?
N3 C8 C7 110.6(2) . . ?
C10 C9 H9 126.6 . . ?
N4 C9 H9 126.6 . . ?
N4 C9 C10 106.8(2) . . ?
C9 C10 H10 127.1 . . ?
C9 C10 C11 105.8(2) . . ?
C11 C10 H10 127.1 . . ?
C10 C11 H11 124.6 . . ?
N5 C11 H11 124.6 . . ?
N5 C11 C10 110.9(2) . . ?
H12b C12 H12a 107.5 . . ?
C13 C12 H12a 108.5 . . ?
C13 C12 H12b 108.5 . . ?
N1 C12 H12a 108.5 . . ?
N1 C12 H12b 108.5 . . ?
N1 C12 C13 115.03(17) . . ?
C14 C13 C12 122.0(2) . . ?
C18 C13 C12 119.3(2) . . ?
C18 C13 C14 118.7(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.4(2) . . ?
C15 C16 C17 121.3(2) . . ?
C15 C16 I1 120.10(17) . . ?
C17 C16 I1 118.57(17) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(2) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C13 121.1(2) . . ?
C4 N1 H1 104.4(14) . . ?
C4 N1 C12 110.58(17) . . ?
C4 N1 Mn1 117.42(13) . . ?
C12 N1 H1 107.6(14) . . ?
C12 N1 Mn1 114.37(13) . . ?
Mn1 N1 H1 101.0(14) . . ?
C6 N2 C5 129.68(19) . . ?
C6 N2 N3 111.51(17) . . ?
N3 N2 C5 118.78(16) . . ?
C8 N3 N2 105.38(17) . . ?
C8 N3 Mn1 134.08(15) . . ?
N2 N3 Mn1 120.52(13) . . ?
C9 N4 C5 129.95(19) . . ?
C9 N4 N5 111.58(17) . . ?
N5 N4 C5 118.47(17) . . ?
C11 N5 N4 104.92(18) . . ?
C11 N5 Mn1 133.93(16) . . ?
N4 N5 Mn1 120.66(13) . . ?
C1 Mn1 C3 90.18(10) . . ?
C1 Mn1 N1 174.30(8) . . ?
C1 Mn1 N3 92.09(8) . . ?
C1 Mn1 N5 90.25(8) . . ?
C2 Mn1 C1 88.85(9) . . ?
C2 Mn1 C3 89.50(10) . . ?
C2 Mn1 N1 96.10(8) . . ?
C2 Mn1 N3 177.90(9) . . ?
C2 Mn1 N5 92.42(9) . . ?
C3 Mn1 N1 92.68(9) . . ?
C3 Mn1 N3 92.37(8) . . ?
C3 Mn1 N5 178.03(9) . . ?
N3 Mn1 N1 82.87(7) . . ?
N5 Mn1 N1 86.73(7) . . ?
N5 Mn1 N3 85.70(7) . . ?
H19b C19 H19a 109.5 . . ?
H19b C19 H19c 109.5 . . ?
H19c C19 H19a 109.5 . . ?
C20 C19 H19a 109.5 . . ?
C20 C19 H19b 109.5 . . ?
C20 C19 H19c 109.5 . . ?
C19 C20 C21 116.0(2) . . ?
O4 C20 C19 122.1(2) . . ?
O4 C20 C21 121.8(2) . . ?
H21a C21 H21c 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21b C21 H21c 109.5 . . ?
C20 C21 H21a 109.5 . . ?
C20 C21 H21b 109.5 . . ?
C20 C21 H21c 109.5 . . ?

_database_code_depnum_ccdc_archive 'CCDC 976263'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C18H14F6IMnN5O3P
_audit_creation_date             2013-07-25
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H14 I Mn N5 O3, F6 P'
_chemical_formula_sum            'C18 H14 F6 I Mn N5 O3 P'
_chemical_formula_weight         675.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.7315(7)
_cell_length_b                   11.1201(3)
_cell_length_c                   15.6814(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.031(6)
_cell_angle_gamma                90.00
_cell_volume                     2308.27(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7728
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.08
_exptl_absorpt_coefficient_mu    2.059
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7728
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3435
_reflns_number_total             4066
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD 1.171.13, Oxford Diffraction'
_computing_data_reduction        'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0294P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0694
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4a(0.018) H4b(0.018) H5(0.017) H6(0.022) H7(0.025) H8(0.018)
 H9(0.02) H10(0.024) H11(0.02) H12(0.019) H14(0.026) H15(0.027) H17(0.03)
 H18(0.028)
 Fixed X: H4a(0.6671) H4b(0.7545) H5(0.6038) H6(0.6765) H7(0.8045) H8(0.866)
 H9(0.433) H10(0.3847) H11(0.5461) H12(0.8767) H14(0.7623) H15(0.8274)
 H17(1.0512) H18(0.9857)
 Fixed Y: H4a(0.1841) H4b(0.1528) H5(0.1969) H6(0.2103) H7(0.3422) H8(0.4852)
 H9(0.3054) H10(0.5051) H11(0.6089) H12(0.3451) H14(0.0463) H15(-0.1274)
 H17(0.0661) H18(0.2396)
 Fixed Z: H4a(0.8998) H4b(1.0025) H5(1.0117) H6(1.1982) H7(1.3217) H8(1.2351)
 H9(0.9124) H10(0.8304) H11(0.8598) H12(0.9101) H14(0.8976) H15(0.8627)
 H17(0.8454) H18(0.8789)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
H4a H 0.6671 0.1841 0.8998 0.018 Uiso 1 1 calc R . .
H4b H 0.7545 0.1528 1.0025 0.018 Uiso 1 1 calc R . .
H5 H 0.6038 0.1969 1.0117 0.017 Uiso 1 1 calc R . .
H6 H 0.6765 0.2103 1.1982 0.022 Uiso 1 1 calc R . .
H7 H 0.8045 0.3422 1.3217 0.025 Uiso 1 1 calc R . .
H8 H 0.8660 0.4852 1.2351 0.018 Uiso 1 1 calc R . .
H9 H 0.4330 0.3054 0.9124 0.020 Uiso 1 1 calc R . .
H10 H 0.3847 0.5051 0.8304 0.024 Uiso 1 1 calc R . .
H11 H 0.5461 0.6089 0.8598 0.020 Uiso 1 1 calc R . .
H12 H 0.8767 0.3451 0.9101 0.019 Uiso 1 1 calc R . .
H14 H 0.7623 0.0463 0.8976 0.026 Uiso 1 1 calc R . .
H15 H 0.8274 -0.1274 0.8627 0.027 Uiso 1 1 calc R . .
H17 H 1.0512 0.0661 0.8454 0.030 Uiso 1 1 calc R . .
H18 H 0.9857 0.2396 0.8789 0.028 Uiso 1 1 calc R . .
C1 C 0.7685(2) 0.6318(3) 1.0482(2) 0.0165(7) Uani 1 1 d . . .
C2 C 0.7715(3) 0.5610(3) 0.8944(2) 0.0188(8) Uani 1 1 d . . .
C3 C 0.9089(3) 0.4988(3) 1.0574(2) 0.0147(7) Uani 1 1 d . . .
C4 C 0.7113(2) 0.2185(3) 0.9627(2) 0.0149(7) Uani 1 1 d . . .
C5 C 0.6461(2) 0.2650(3) 1.0076(2) 0.0144(7) Uani 1 1 d . . .
C6 C 0.7137(2) 0.2736(3) 1.1876(2) 0.0185(7) Uani 1 1 d . . .
C7 C 0.7833(3) 0.3453(3) 1.2552(2) 0.0212(8) Uani 1 1 d . . .
C8 C 0.8169(2) 0.4241(3) 1.2062(2) 0.0153(7) Uani 1 1 d . . .
C9 C 0.4777(2) 0.3659(3) 0.9108(2) 0.0169(7) Uani 1 1 d . . .
C10 C 0.4511(3) 0.4747(3) 0.8658(2) 0.0199(8) Uani 1 1 d . . .
C11 C 0.5413(2) 0.5314(3) 0.8828(2) 0.0163(7) Uani 1 1 d . . .
C12 C 0.8404(2) 0.2797(3) 0.9192(2) 0.0157(7) Uani 1 1 d . . .
C13 C 0.8684(2) 0.1620(3) 0.8945(2) 0.0160(7) Uani 1 1 d . . .
C14 C 0.8213(3) 0.0509(3) 0.8876(2) 0.0218(8) Uani 1 1 d . . .
C15 C 0.8596(3) -0.0522(3) 0.8664(2) 0.0224(8) Uani 1 1 d . . .
C16 C 0.9444(3) -0.0459(3) 0.8507(2) 0.0176(7) Uani 1 1 d . . .
C17 C 0.9925(3) 0.0624(3) 0.8559(3) 0.0253(8) Uani 1 1 d . . .
C18 C 0.9537(3) 0.1647(3) 0.8766(3) 0.0236(8) Uani 1 1 d . . .
N1 N 0.77650(19) 0.3114(2) 0.95059(18) 0.0133(6) Uani 1 1 d . . .
N2 N 0.7072(2) 0.3090(2) 1.10299(18) 0.0145(6) Uani 1 1 d . . .
N3 N 0.77085(19) 0.4024(2) 1.11339(18) 0.0135(6) Uani 1 1 d . . .
N4 N 0.57898(19) 0.3608(2) 0.95225(18) 0.0140(6) Uani 1 1 d . . .
N5 N 0.6200(2) 0.4631(2) 0.93551(18) 0.0150(6) Uani 1 1 d . . .
O1 O 0.77091(19) 0.72269(19) 1.08324(17) 0.0270(6) Uani 1 1 d . . .
O2 O 0.77409(19) 0.6125(2) 0.83266(17) 0.0284(6) Uani 1 1 d . . .
O3 O 0.99487(18) 0.51196(19) 1.09482(16) 0.0211(5) Uani 1 1 d . . .
Mn1 Mn 0.77312(4) 0.48613(4) 0.99846(3) 0.01260(12) Uani 1 1 d . . .
I1 I 0.999924(18) -0.204737(19) 0.818023(16) 0.02435(9) Uani 1 1 d . . .
F1 F 0.54696(16) 0.80093(16) 0.94902(15) 0.0317(5) Uani 1 1 d . . .
F2 F 0.57205(18) 1.00786(18) 0.81979(15) 0.0402(6) Uani 1 1 d . . .
F3 F 0.64343(16) 0.96806(17) 0.97777(14) 0.0352(6) Uani 1 1 d . . .
F4 F 0.47781(15) 0.84046(17) 0.79123(14) 0.0284(5) Uani 1 1 d . . .
F5 F 0.47315(18) 0.9786(2) 0.89419(15) 0.0451(6) Uani 1 1 d . . .
F6 F 0.64736(17) 0.8279(2) 0.87565(16) 0.0412(6) Uani 1 1 d . . .
P1 P 0.56113(7) 0.90434(7) 0.88497(6) 0.0187(2) 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
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C4 C5 1.510(4) . ?
C5 H5 1.0000 . ?
C6 H6 0.9500 . ?
C6 C7 1.363(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.369(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.474(4) . ?
C13 C14 1.398(4) . ?
C13 C18 1.401(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(5) . ?
C16 C17 1.381(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(5) . ?
C18 H18 0.9500 . ?
N1 C4 1.479(4) . ?
N1 C12 1.289(4) . ?
N2 C5 1.451(4) . ?
N2 C6 1.347(4) . ?
N2 N3 1.360(3) . ?
N3 C8 1.330(4) . ?
N4 C5 1.454(4) . ?
N4 C9 1.341(4) . ?
N4 N5 1.366(3) . ?
N5 C11 1.327(4) . ?
O1 C1 1.144(4) . ?
O2 C2 1.141(4) . ?
O3 C3 1.147(4) . ?
Mn1 C1 1.812(3) . ?
Mn1 C2 1.822(4) . ?
Mn1 C3 1.804(4) . ?
Mn1 N1 2.091(2) . ?
Mn1 N3 2.042(3) . ?
Mn1 N5 2.043(3) . ?
I1 C16 2.103(3) . ?
F1 P1 1.600(2) . ?
F2 P1 1.594(2) . ?
F3 P1 1.594(2) . ?
F4 P1 1.609(2) . ?
F5 P1 1.596(2) . ?
F6 P1 1.588(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mn1 176.2(3) . . ?
O2 C2 Mn1 176.1(3) . . ?
O3 C3 Mn1 177.1(3) . . ?
H4b C4 H4a 107.7 . . ?
C5 C4 H4a 108.8 . . ?
C5 C4 H4b 108.8 . . ?
N1 C4 H4a 108.8 . . ?
N1 C4 H4b 108.8 . . ?
N1 C4 C5 113.7(2) . . ?
C4 C5 H5 108.2 . . ?
N2 C5 H5 108.2 . . ?
N2 C5 C4 111.3(3) . . ?
N2 C5 N4 108.7(2) . . ?
N4 C5 H5 108.2 . . ?
N4 C5 C4 112.2(3) . . ?
C7 C6 H6 126.3 . . ?
N2 C6 H6 126.3 . . ?
N2 C6 C7 107.3(3) . . ?
C6 C7 H7 127.2 . . ?
C6 C7 C8 105.6(3) . . ?
C8 C7 H7 127.2 . . ?
C7 C8 H8 124.6 . . ?
N3 C8 H8 124.6 . . ?
N3 C8 C7 110.8(3) . . ?
C10 C9 H9 126.5 . . ?
N4 C9 H9 126.5 . . ?
N4 C9 C10 107.1(3) . . ?
C9 C10 H10 127.2 . . ?
C9 C10 C11 105.6(3) . . ?
C11 C10 H10 127.2 . . ?
C10 C11 H11 124.4 . . ?
N5 C11 H11 124.4 . . ?
N5 C11 C10 111.2(3) . . ?
C13 C12 H12 113.6 . . ?
N1 C12 H12 113.6 . . ?
N1 C12 C13 132.8(3) . . ?
C14 C13 C12 128.2(3) . . ?
C14 C13 C18 117.5(3) . . ?
C18 C13 C12 114.4(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 I1 118.8(2) . . ?
C17 C16 I1 120.1(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C18 C17 C16 118.7(3) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C13 122.1(3) . . ?
C4 N1 Mn1 118.97(19) . . ?
C12 N1 C4 118.8(2) . . ?
C12 N1 Mn1 121.9(2) . . ?
C6 N2 C5 131.3(3) . . ?
C6 N2 N3 111.0(3) . . ?
N3 N2 C5 117.7(2) . . ?
C8 N3 N2 105.3(2) . . ?
C8 N3 Mn1 133.2(2) . . ?
N2 N3 Mn1 121.32(19) . . ?
C9 N4 C5 129.8(3) . . ?
C9 N4 N5 111.3(2) . . ?
N5 N4 C5 118.9(2) . . ?
C11 N5 N4 104.9(3) . . ?
C11 N5 Mn1 134.9(2) . . ?
N4 N5 Mn1 119.93(19) . . ?
C1 Mn1 C2 89.34(14) . . ?
C1 Mn1 N1 175.09(13) . . ?
C1 Mn1 N3 90.55(12) . . ?
C1 Mn1 N5 94.47(13) . . ?
C2 Mn1 N1 95.51(12) . . ?
C2 Mn1 N3 178.48(13) . . ?
C2 Mn1 N5 92.68(13) . . ?
C3 Mn1 C1 87.30(14) . . ?
C3 Mn1 C2 89.93(15) . . ?
C3 Mn1 N1 93.46(12) . . ?
C3 Mn1 N3 91.59(12) . . ?
C3 Mn1 N5 176.86(12) . . ?
N3 Mn1 N1 84.58(10) . . ?
N3 Mn1 N5 85.81(10) . . ?
N5 Mn1 N1 84.56(10) . . ?
F1 P1 F4 89.93(11) . . ?
F2 P1 F1 178.46(13) . . ?
F2 P1 F3 90.80(11) . . ?
F2 P1 F4 89.10(11) . . ?
F2 P1 F5 89.93(13) . . ?
F3 P1 F1 90.16(11) . . ?
F3 P1 F4 179.78(14) . . ?
F3 P1 F5 90.56(13) . . ?
F5 P1 F1 88.86(13) . . ?
F5 P1 F4 89.25(12) . . ?
F6 P1 F1 90.18(12) . . ?
F6 P1 F2 91.02(13) . . ?
F6 P1 F3 90.19(13) . . ?
F6 P1 F4 90.00(12) . . ?
F6 P1 F5 178.78(14) . . ?

_database_code_depnum_ccdc_archive 'CCDC 976264'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_GA22cnew
_audit_creation_date             2013-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_chemical_formula_moiety         '2(C18 H17 Mn N5 O3), 2(F6 P)'
_chemical_formula_sum            'C36 H34 F12 Mn2 N10 O6 P2'
_chemical_formula_weight         1102.54
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'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'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'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.225(2)
_cell_length_b                   14.377(3)
_cell_length_c                   14.529(3)
_cell_angle_alpha                79.31(3)
_cell_angle_beta                 75.74(3)
_cell_angle_gamma                70.34(3)
_cell_volume                     2126.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0499 before and 0.0348 after correction.
The Ratio of minimum to maximum transmission is 0.7615.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.7218
_exptl_crystal_F_000             1114.5380
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28040
_diffrn_reflns_theta_full        25.9998
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.03
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                7763
_reflns_number_total             8350
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         1.4595
_refine_diff_density_min         -1.1757
_refine_diff_density_rms         0.1231
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             6.7265
_refine_ls_goodness_of_fit_ref   1.0200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     612
_refine_ls_number_reflns         8350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.0200
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+11.3004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1363
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N6(H37), C23(H23), C5(H5), N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C4(H4a,H4b), C12(H12a,H12b), C30(H30a,H30b)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C16(H16), C15(H15), C14(H14), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C27(H27), C29(H29), C6(H6), C25(H25), C10(H10),
 C8(H8), C9(H9), C28(H28), C7(H7), C24(H24), C26(H26), C11(H11)
;
_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
Mn1 Mn 0.40986(5) 0.35286(4) 0.82023(4) 0.01454(13) Uani 1.000000 .
Mn2 Mn 0.23145(5) 0.00723(4) 0.67277(4) 0.01435(13) Uani 1.000000 .
P2 P 0.16992(10) 0.73222(7) 0.45747(7) 0.0211(2) Uani 1.000000 .
P1 P 0.19569(10) 0.70118(8) 0.95461(7) 0.0241(2) Uani 1.000000 .
F12 F 0.3062(2) 0.64560(17) 0.4419(2) 0.0343(6) Uani 1.000000 .
F7 F 0.1016(2) 0.6472(2) 0.50035(19) 0.0374(6) Uani 1.000000 .
F3 F 0.1219(2) 0.81817(18) 0.9400(2) 0.0365(6) Uani 1.000000 .
F9 F 0.1541(3) 0.7255(2) 0.35329(18) 0.0399(6) Uani 1.000000 .
F8 F 0.0342(3) 0.8163(2) 0.4739(2) 0.0437(7) Uani 1.000000 .
N7 N 0.1377(3) 0.0545(2) 0.8730(2) 0.0144(6) Uani 1.000000 .
F10 F 0.2412(3) 0.81388(19) 0.4148(2) 0.0440(7) Uani 1.000000 .
N4 N 0.3683(3) 0.4345(2) 0.6242(2) 0.0163(6) Uani 1.000000 .
O2 O 0.6628(3) 0.2027(2) 0.8306(2) 0.0293(6) Uani 1.000000 .
F2 F 0.2051(3) 0.7101(2) 1.0601(2) 0.0500(8) Uani 1.000000 .
N8 N 0.2371(3) -0.0030(2) 0.8141(2) 0.0136(6) Uani 1.000000 .
O5 O 0.2052(3) 0.0280(3) 0.4718(2) 0.0367(8) Uani 1.000000 .
O6 O 0.3572(3) -0.2077(2) 0.6609(2) 0.0311(7) Uani 1.000000 .
F11 F 0.1860(3) 0.73705(19) 0.5627(2) 0.0489(8) Uani 1.000000 .
F6 F 0.2680(4) 0.5852(2) 0.9683(2) 0.0591(9) Uani 1.000000 .
F5 F 0.0579(3) 0.6843(3) 0.9964(2) 0.0565(9) Uani 1.000000 .
O4 O 0.4908(3) 0.0313(2) 0.6049(2) 0.0324(7) Uani 1.000000 .
N5 N 0.4189(3) 0.3493(2) 0.6785(2) 0.0148(6) Uani 1.000000 .
O1 O 0.3085(3) 0.1822(2) 0.8664(2) 0.0349(7) Uani 1.000000 .
N2 N 0.2052(3) 0.5196(2) 0.7429(2) 0.0150(6) Uani 1.000000 .
N3 N 0.2286(3) 0.4514(2) 0.8195(2) 0.0155(6) Uani 1.000000 .
F1 F 0.3298(3) 0.7216(2) 0.9132(2) 0.0506(8) Uani 1.000000 .
F4 F 0.1836(3) 0.6925(2) 0.8500(2) 0.0529(8) Uani 1.000000 .
N10 N 0.1525(3) 0.1577(2) 0.6797(2) 0.0150(6) Uani 1.000000 .
O3 O 0.3869(4) 0.3686(2) 1.0244(2) 0.0417(8) Uani 1.000000 .
N9 N 0.0740(3) 0.1931(2) 0.7609(2) 0.0148(6) Uani 1.000000 .
C27 C 0.0449(4) 0.2924(3) 0.7562(3) 0.0198(7) Uani 1.000000 .
N6 N 0.0467(3) -0.0107(3) 0.7381(3) 0.0258(7) Uani 1.000000 .
C35 C -0.3584(4) -0.0387(3) 0.8188(3) 0.0241(8) Uani 1.000000 .
C29 C 0.1731(4) 0.2374(3) 0.6230(3) 0.0194(7) Uani 1.000000 .
C33 C -0.2144(4) -0.1904(3) 0.8778(3) 0.0268(9) Uani 1.000000 .
C14 C 0.7684(4) 0.5209(3) 0.6788(4) 0.0319(10) Uani 1.000000 .
C36 C -0.2562(4) -0.0165(3) 0.7542(3) 0.0229(8) Uani 1.000000 .
C6 C 0.0781(4) 0.5681(3) 0.7496(3) 0.0218(8) Uani 1.000000 .
C20 C 0.2124(4) 0.0212(3) 0.5492(3) 0.0239(8) Uani 1.000000 .
C31 C -0.1325(4) -0.0792(3) 0.7511(3) 0.0233(8) Uani 1.000000 .
C25 C 0.2763(4) -0.0323(3) 0.9633(3) 0.0216(8) Uani 1.000000 .
C10 C 0.4320(4) 0.3179(3) 0.5300(3) 0.0231(8) Uani 1.000000 .
C18 C 0.6122(4) 0.6578(4) 0.7539(3) 0.0316(10) Uani 1.000000 .
C2 C 0.5680(4) 0.2630(3) 0.8229(3) 0.0197(8) Uani 1.000000 .
C8 C 0.1121(4) 0.4584(3) 0.8754(3) 0.0213(8) Uani 1.000000 .
C3 C 0.3961(4) 0.3649(3) 0.9446(3) 0.0247(8) Uani 1.000000 .
C9 C 0.3736(4) 0.4175(3) 0.5346(3) 0.0208(8) Uani 1.000000 .
C28 C 0.1073(4) 0.3231(3) 0.6685(3) 0.0225(8) Uani 1.000000 .
C22 C -0.0405(3) 0.0692(3) 0.7949(2) 0.0153(7) Uani 1.000000 .
C23 C 0.0287(3) 0.1234(3) 0.8344(2) 0.0154(7) Uani 1.000000 .
N1 N 0.4883(4) 0.4723(3) 0.7633(3) 0.0378(10) Uani 1.000000 .
C7 C 0.0156(4) 0.5304(3) 0.8342(3) 0.0253(8) Uani 1.000000 .
C5 C 0.3137(3) 0.5274(3) 0.6669(2) 0.0158(7) Uani 1.000000 .
C1 C 0.3448(4) 0.2497(3) 0.8515(3) 0.0197(8) Uani 1.000000 .
C16 C 0.7938(4) 0.6823(3) 0.6377(3) 0.0321(10) Uani 1.000000 .
C17 C 0.6825(5) 0.7192(3) 0.7009(3) 0.0344(10) Uani 1.000000 .
C19 C 0.3898(4) 0.0223(3) 0.6308(3) 0.0196(8) Uani 1.000000 .
C13 C 0.6547(4) 0.5580(3) 0.7435(3) 0.0283(9) Uani 1.000000 .
C15 C 0.8370(4) 0.5832(4) 0.6260(3) 0.0319(10) Uani 1.000000 .
C24 C 0.1596(4) 0.0395(3) 0.9628(2) 0.0185(7) Uani 1.000000 .
C34 C -0.3381(4) -0.1253(3) 0.8805(3) 0.0249(8) Uani 1.000000 .
C4 C 0.4143(3) 0.5532(3) 0.7031(3) 0.0162(7) Uani 1.000000 .
C26 C 0.3210(4) -0.0563(3) 0.8698(3) 0.0191(7) Uani 1.000000 .
C21 C 0.3052(3) -0.1254(3) 0.6675(3) 0.0203(8) Uani 1.000000 .
C11 C 0.4581(3) 0.2785(3) 0.6204(3) 0.0194(7) Uani 1.000000 .
C32 C -0.1121(4) -0.1672(3) 0.8127(3) 0.0271(9) Uani 1.000000 .
C12 C 0.5782(6) 0.4916(5) 0.8032(5) 0.075(3) Uani 1.000000 .
C30 C -0.0205(4) -0.0489(3) 0.6858(3) 0.0296(9) Uani 1.000000 .
H18 H 0.5362(4) 0.6839(4) 0.7967(3) 0.0380(12) Uiso 1.000000 R
H17 H 0.6534(5) 0.7865(3) 0.7084(3) 0.0413(13) Uiso 1.000000 R
H16 H 0.8404(4) 0.7243(3) 0.6025(3) 0.0385(12) Uiso 1.000000 R
H15 H 0.9125(4) 0.5580(4) 0.5824(3) 0.0383(12) Uiso 1.000000 R
H14 H 0.7984(4) 0.4536(3) 0.6712(4) 0.0383(12) Uiso 1.000000 R
H32 H -0.0289(4) -0.2110(3) 0.8103(3) 0.0326(10) Uiso 1.000000 R
H33 H -0.2000(4) -0.2490(3) 0.9192(3) 0.0321(10) Uiso 1.000000 R
H34 H -0.4073(4) -0.1400(3) 0.9238(3) 0.0299(10) Uiso 1.000000 R
H35 H -0.4415(4) 0.0050(3) 0.8207(3) 0.0289(10) Uiso 1.000000 R
H36 H -0.2713(4) 0.0416(3) 0.7122(3) 0.0275(10) Uiso 1.000000 R
H27 H -0.0074(4) 0.3323(3) 0.8033(3) 0.0238(9) Uiso 1.000000 R
H37 H 0.0673(3) -0.0620(3) 0.7845(3) 0.0310(9) Uiso 1.000000 R
H29 H 0.2240(4) 0.2361(3) 0.5618(3) 0.0233(9) Uiso 1.000000 R
H6 H 0.0401(4) 0.6176(3) 0.7052(3) 0.0262(9) Uiso 1.000000 R
H25 H 0.3170(4) -0.0593(3) 1.0150(3) 0.0259(9) Uiso 1.000000 R
H10 H 0.4505(4) 0.2836(3) 0.4774(3) 0.0277(10) Uiso 1.000000 R
H8 H 0.0977(4) 0.4203(3) 0.9338(3) 0.0255(9) Uiso 1.000000 R
H9 H 0.3434(4) 0.4644(3) 0.4856(3) 0.0250(9) Uiso 1.000000 R
H28 H 0.1062(4) 0.3879(3) 0.6442(3) 0.0271(10) Uiso 1.000000 R
H22a H -0.0966(3) 0.1172(3) 0.7554(2) 0.0183(8) Uiso 1.000000 R
H22b H -0.0944(3) 0.0412(3) 0.8479(2) 0.0183(8) Uiso 1.000000 R
H23 H -0.0326(3) 0.1602(3) 0.8858(2) 0.0184(8) Uiso 1.000000 R
H7 H -0.0728(4) 0.5491(3) 0.8589(3) 0.0303(10) Uiso 1.000000 R
H5 H 0.2816(3) 0.5806(3) 0.6180(2) 0.0190(8) Uiso 1.000000 R
H24 H 0.1056(4) 0.0720(3) 1.0145(2) 0.0222(9) Uiso 1.000000 R
H4a H 0.3708(3) 0.6098(3) 0.7393(3) 0.0195(8) Uiso 1.000000 R
H4b H 0.4737(3) 0.5732(3) 0.6485(3) 0.0195(8) Uiso 1.000000 R
H26 H 0.3991(4) -0.1033(3) 0.8488(3) 0.0230(9) Uiso 1.000000 R
H11 H 0.4976(3) 0.2116(3) 0.6381(3) 0.0233(9) Uiso 1.000000 R
H12a H 0.5323(6) 0.5210(5) 0.8618(5) 0.090(3) Uiso 1.000000 R
H12b H 0.6390(6) 0.4283(5) 0.8208(5) 0.090(3) Uiso 1.000000 R
H30a H -0.0524(4) 0.0020(3) 0.6360(3) 0.0355(11) Uiso 1.000000 R
H30b H 0.0401(4) -0.1059(3) 0.6553(3) 0.0355(11) Uiso 1.000000 R
H1 H 0.5468(4) 0.4412(3) 0.7142(3) 0.0454(12) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N5 2.047(3) .
Mn1 N3 2.052(3) .
Mn1 C2 1.815(4) .
Mn1 C3 1.811(4) .
Mn1 N1 2.130(3) .
Mn1 C1 1.804(4) .
Mn2 N8 2.047(3) .
Mn2 N10 2.055(3) .
Mn2 N6 2.137(3) .
Mn2 C20 1.826(4) .
Mn2 C19 1.804(4) .
Mn2 C21 1.813(4) .
P2 F12 1.610(3) .
P2 F7 1.607(3) .
P2 F9 1.590(3) .
P2 F8 1.590(3) .
P2 F10 1.588(3) .
P2 F11 1.599(3) .
P1 F3 1.605(3) .
P1 F2 1.593(3) .
P1 F6 1.589(3) .
P1 F5 1.598(3) .
P1 F1 1.581(3) .
P1 F4 1.590(3) .
N7 N8 1.354(4) .
N7 C23 1.452(4) .
N7 C24 1.351(4) .
N4 N5 1.356(4) .
N4 C9 1.351(5) .
N4 C5 1.454(4) .
O2 C2 1.139(5) .
N8 C26 1.337(5) .
O5 C20 1.132(5) .
O6 C21 1.140(5) .
O4 C19 1.146(5) .
N5 C11 1.332(5) .
O1 C1 1.139(5) .
N2 N3 1.355(4) .
N2 C6 1.348(5) .
N2 C5 1.449(5) .
N3 C8 1.341(5) .
N10 N9 1.355(4) .
N10 C29 1.333(5) .
O3 C3 1.149(5) .
N9 C27 1.346(5) .
N9 C23 1.443(5) .
C27 C28 1.366(6) .
N6 C22 1.468(4) .
N6 C30 1.472(5) .
C35 C36 1.381(6) .
C35 C34 1.379(6) .
C29 C28 1.397(6) .
C33 C34 1.385(6) .
C33 C32 1.390(6) .
C14 C13 1.391(6) .
C14 C15 1.379(7) .
C36 C31 1.373(6) .
C6 C7 1.372(6) .
C31 C32 1.393(6) .
C31 C30 1.515(5) .
C25 C24 1.369(5) .
C25 C26 1.392(5) .
C10 C9 1.366(6) .
C10 C11 1.390(6) .
C18 C17 1.383(7) .
C18 C13 1.376(6) .
C8 C7 1.392(6) .
C22 C23 1.526(5) .
N1 C4 1.462(5) .
N1 C12 1.403(6) .
C5 C4 1.528(5) .
C16 C17 1.362(7) .
C16 C15 1.370(7) .
C13 C12 1.509(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
N3 Mn1 N5 85.67(11) . .
C2 Mn1 N5 94.83(14) . .
C2 Mn1 N3 178.32(14) . .
C3 Mn1 N5 176.12(15) . .
C3 Mn1 N3 91.28(15) . .
C3 Mn1 C2 88.29(17) . .
N1 Mn1 N5 81.62(14) . .
N1 Mn1 N3 88.89(14) . .
N1 Mn1 C2 92.78(16) . .
N1 Mn1 C3 95.95(17) . .
C1 Mn1 N5 90.44(14) . .
C1 Mn1 N3 90.89(15) . .
C1 Mn1 C2 87.50(17) . .
C1 Mn1 C3 92.00(17) . .
C1 Mn1 N1 172.05(16) . .
N10 Mn2 N8 85.97(11) . .
N6 Mn2 N8 79.51(13) . .
N6 Mn2 N10 89.23(12) . .
C20 Mn2 N8 175.38(14) . .
C20 Mn2 N10 91.55(15) . .
C20 Mn2 N6 96.58(16) . .
C19 Mn2 N8 94.12(14) . .
C19 Mn2 N10 90.01(14) . .
C19 Mn2 N6 173.63(15) . .
C19 Mn2 C20 89.76(17) . .
C21 Mn2 N8 93.27(14) . .
C21 Mn2 N10 178.37(15) . .
C21 Mn2 N6 92.05(15) . .
C21 Mn2 C20 89.31(17) . .
C21 Mn2 C19 88.61(16) . .
F7 P2 F12 88.09(14) . .
F9 P2 F12 89.77(15) . .
F9 P2 F7 90.03(15) . .
F8 P2 F12 178.97(16) . .
F8 P2 F7 90.89(16) . .
F8 P2 F9 90.38(15) . .
F10 P2 F12 90.29(14) . .
F10 P2 F7 178.37(15) . .
F10 P2 F9 90.02(16) . .
F10 P2 F8 90.73(16) . .
F11 P2 F12 89.73(16) . .
F11 P2 F7 89.16(16) . .
F11 P2 F9 179.05(15) . .
F11 P2 F8 90.11(16) . .
F11 P2 F10 90.78(17) . .
F2 P1 F3 90.40(16) . .
F6 P1 F3 179.43(18) . .
F6 P1 F2 90.09(18) . .
F5 P1 F3 87.91(16) . .
F5 P1 F2 89.13(18) . .
F5 P1 F6 91.8(2) . .
F1 P1 F3 90.26(15) . .
F1 P1 F2 90.66(18) . .
F1 P1 F6 90.03(19) . .
F1 P1 F5 178.15(18) . .
F4 P1 F3 89.33(16) . .
F4 P1 F2 178.96(18) . .
F4 P1 F6 90.17(17) . .
F4 P1 F5 89.85(19) . .
F4 P1 F1 90.34(19) . .
C23 N7 N8 119.2(3) . .
C24 N7 N8 111.5(3) . .
C24 N7 C23 129.2(3) . .
C9 N4 N5 111.6(3) . .
C5 N4 N5 119.3(3) . .
C5 N4 C9 129.1(3) . .
N7 N8 Mn2 119.8(2) . .
C26 N8 Mn2 135.3(2) . .
C26 N8 N7 104.8(3) . .
N4 N5 Mn1 119.4(2) . .
C11 N5 Mn1 135.5(3) . .
C11 N5 N4 105.0(3) . .
C6 N2 N3 111.8(3) . .
C5 N2 N3 118.0(3) . .
C5 N2 C6 130.1(3) . .
N2 N3 Mn1 120.3(2) . .
C8 N3 Mn1 134.0(3) . .
C8 N3 N2 104.9(3) . .
N9 N10 Mn2 120.4(2) . .
C29 N10 Mn2 133.7(3) . .
C29 N10 N9 105.2(3) . .
C27 N9 N10 111.9(3) . .
C23 N9 N10 117.8(3) . .
C23 N9 C27 130.2(3) . .
C28 C27 N9 106.6(3) . .
C22 N6 Mn2 114.7(2) . .
C30 N6 Mn2 120.2(2) . .
C30 N6 C22 113.1(3) . .
C34 C35 C36 120.4(4) . .
C28 C29 N10 110.3(3) . .
C32 C33 C34 119.3(4) . .
C15 C14 C13 120.5(4) . .
C31 C36 C35 120.8(4) . .
C7 C6 N2 106.9(3) . .
O5 C20 Mn2 177.5(3) . .
C32 C31 C36 118.8(4) . .
C30 C31 C36 119.8(4) . .
C30 C31 C32 121.3(4) . .
C26 C25 C24 105.2(3) . .
C11 C10 C9 105.7(3) . .
C13 C18 C17 120.0(4) . .
O2 C2 Mn1 174.6(3) . .
C7 C8 N3 110.8(3) . .
O3 C3 Mn1 177.1(4) . .
C10 C9 N4 106.7(3) . .
C29 C28 C27 106.0(3) . .
C23 C22 N6 114.0(3) . .
N9 C23 N7 108.8(3) . .
C22 C23 N7 111.7(3) . .
C22 C23 N9 110.7(3) . .
C4 N1 Mn1 116.2(2) . .
C12 N1 Mn1 122.7(3) . .
C12 N1 C4 117.9(4) . .
C8 C7 C6 105.5(3) . .
N2 C5 N4 108.4(3) . .
C4 C5 N4 111.9(3) . .
C4 C5 N2 111.6(3) . .
O1 C1 Mn1 175.9(4) . .
C15 C16 C17 119.9(4) . .
C16 C17 C18 120.8(4) . .
O4 C19 Mn2 179.4(3) . .
C18 C13 C14 118.8(4) . .
C12 C13 C14 121.8(5) . .
C12 C13 C18 119.4(5) . .
C16 C15 C14 120.0(4) . .
C25 C24 N7 107.2(3) . .
C33 C34 C35 119.9(4) . .
C5 C4 N1 114.4(3) . .
C25 C26 N8 111.3(3) . .
O6 C21 Mn2 176.3(3) . .
C10 C11 N5 111.0(3) . .
C31 C32 C33 120.8(4) . .
C13 C12 N1 118.1(4) . .
C31 C30 N6 111.9(3) . .

_database_code_depnum_ccdc_archive 'CCDC 976267'
