# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1012966'
_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C17 H17 Cl2 Mn2 N11 O4'

_chemical_formula_weight         620.20



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source












C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)



loop_

_symmetry_equiv_pos_as_xyz


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



_cell_length_a                   8.3747(17)

_cell_length_b                   13.005(3)

_cell_length_c                   10.693(2)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.68(3)

_cell_angle_gamma                90.00

_cell_volume                     1164.5(4)

_cell_formula_units_Z            2

_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    4098

_cell_measurement_theta_min      1.9046

_cell_measurement_theta_max      27.8605



_exptl_crystal_description       BLOCK

_exptl_crystal_colour            YELLOW

_exptl_crystal_size_max          0.34

_exptl_crystal_size_mid          0.29

_exptl_crystal_size_min          0.25

_exptl_crystal_density_meas      NONE

_exptl_crystal_density_diffrn    1.769

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    1.365

_exptl_absorpt_correction_type   MULTI-SCAN

_exptl_absorpt_correction_T_min  0.6540

_exptl_absorpt_correction_T_max  0.7265

_exptl_absorpt_process_details   SADABS



_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  'Bruker P4'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean NONE

_diffrn_standards_number         NONE

_diffrn_standards_interval_count NONE

_diffrn_standards_interval_time  NONE

_diffrn_standards_decay_%        NONE

_diffrn_reflns_number            6732

_diffrn_reflns_av_R_equivalents  0.0282

_diffrn_reflns_av_sigmaI/netI    0.0498

_diffrn_reflns_limit_h_min       -9

_diffrn_reflns_limit_h_max       9

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       14

_diffrn_reflns_limit_l_min       -12

_diffrn_reflns_limit_l_max       8

_diffrn_reflns_theta_min         2.47

_diffrn_reflns_theta_max         25.00

_reflns_number_total             3920

_reflns_number_gt                3718

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker XSCANS'

_computing_cell_refinement       'Bruker XSCANS'

_computing_data_reduction        'Bruker SHELXTL'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_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.

ISOR restraint is employed for the refinement of solvent water molecule O4.
;



_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)+(0.0428P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    CONSTR

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'

_refine_ls_abs_structure_Flack   0.07(2)

_refine_ls_number_reflns         3920

_refine_ls_number_parameters     325

_refine_ls_number_restraints     7

_refine_ls_R_factor_all          0.0399

_refine_ls_R_factor_gt           0.0377

_refine_ls_wR_factor_ref         0.0852

_refine_ls_wR_factor_gt          0.0834

_refine_ls_goodness_of_fit_ref   1.037

_refine_ls_restrained_S_all      1.047

_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





















































Mn1 Mn 0.70340(7) 1.08196(5) 0.09468(5) 0.03495(17) Uani 1 1 d . . .
Mn2 Mn 0.58338(7) 0.83513(4) 0.42609(5) 0.02829(15) Uani 1 1 d . . .
Cl1 Cl 0.58895(15) 0.98410(9) 0.56404(12) 0.0506(3) Uani 1 1 d . . .
Cl2 Cl 0.6170(2) 1.21855(13) -0.05221(13) 0.0764(5) Uani 1 1 d . . .
O1 O 0.3795(4) 0.8911(2) 0.3214(3) 0.0484(8) Uani 1 1 d . . .
H1W H 0.3887 0.9555 0.3096 0.073 Uiso 1 1 d R . .
H2W H 0.2993 0.8674 0.2814 0.073 Uiso 1 1 d R . .
O2 O 0.5190(5) 0.6928(2) 0.3175(3) 0.0517(9) Uani 1 1 d . . .
H3W H 0.4299 0.7016 0.2801 0.078 Uiso 1 1 d R . .
H4W H 0.5045 0.6333 0.3484 0.078 Uiso 1 1 d R . .
O3 O 0.5836(5) 0.9718(3) -0.0235(4) 0.0720(11) Uani 1 1 d . . .
H5W H 0.4903 0.9933 -0.0413 0.108 Uiso 1 1 d R . .
H6W H 0.5386 0.9150 -0.0063 0.108 Uiso 1 1 d R . .
O4 O 0.6776(12) 0.7856(8) 0.9275(10) 0.257(5) Uani 1 1 d U . .
H7W H 0.6210 0.8019 0.8689 0.385 Uiso 1 1 d R . .
H8W H 0.6260 0.7608 0.9885 0.385 Uiso 1 1 d R . .
N1 N 0.0699(5) 0.8949(3) 0.6569(4) 0.0546(11) Uani 1 1 d . . .
N2 N 0.1655(4) 0.7200(3) 0.7887(3) 0.0361(8) Uani 1 1 d . . .
N3 N 0.5216(4) 0.7333(3) 0.5977(3) 0.0311(7) Uani 1 1 d . . .
N4 N 0.4537(4) 0.6291(3) 0.7555(3) 0.0330(8) Uani 1 1 d . . .
N5 N 0.6013(4) 0.5995(3) 0.7179(3) 0.0338(8) Uani 1 1 d . . .
N6 N 0.7885(4) 0.8827(3) 0.2937(3) 0.0320(8) Uani 1 1 d . . .
N7 N 0.8201(4) 0.9486(3) 0.1971(3) 0.0339(8) Uani 1 1 d . . .
N8 N 1.0411(4) 0.8535(3) 0.2303(3) 0.0333(8) Uani 1 1 d . . .
N9 N 0.9507(4) 1.0575(3) 0.0038(3) 0.0380(9) Uani 1 1 d . . .
N10 N 1.2587(5) 1.0176(3) -0.0771(3) 0.0485(10) Uani 1 1 d . . .
N11 N 0.7987(4) 0.7383(3) 0.4721(3) 0.0300(7) Uani 1 1 d . . .
C1 C -0.0213(6) 0.8520(4) 0.7413(5) 0.0531(13) Uani 1 1 d . . .
H1A H -0.1211 0.8806 0.7560 0.064 Uiso 1 1 calc R . .
C2 C 0.0238(6) 0.7672(4) 0.8083(4) 0.0478(12) Uani 1 1 d . . .
H2A H -0.0443 0.7413 0.8687 0.057 Uiso 1 1 calc R . .
C3 C 0.2582(5) 0.7616(3) 0.7031(4) 0.0352(10) Uani 1 1 d . . .
C4 C 0.2121(6) 0.8503(4) 0.6385(4) 0.0493(12) Uani 1 1 d . . .
H4 H 0.2817 0.8792 0.5812 0.059 Uiso 1 1 calc R . .
C5 C 0.4089(5) 0.7086(3) 0.6828(3) 0.0306(9) Uani 1 1 d . . .
C6 C 0.6374(5) 0.6633(3) 0.6242(4) 0.0304(9) Uani 1 1 d . . .
C7 C 0.7853(5) 0.6624(3) 0.5552(3) 0.0294(9) Uani 1 1 d . . .
C8 C 0.9078(5) 0.5900(4) 0.5743(4) 0.0385(10) Uani 1 1 d . . .
H8 H 0.8966 0.5369 0.6318 0.046 Uiso 1 1 calc R . .
C9 C 1.0459(5) 0.5999(4) 0.5050(4) 0.0396(10) Uani 1 1 d . . .
H9 H 1.1299 0.5540 0.5166 0.047 Uiso 1 1 calc R . .
C10 C 1.0577(5) 0.6780(3) 0.4189(4) 0.0362(10) Uani 1 1 d . . .
H10 H 1.1496 0.6851 0.3717 0.043 Uiso 1 1 calc R . .
C11 C 0.9322(5) 0.7460(3) 0.4029(4) 0.0311(9) Uani 1 1 d . . .
C12 C 0.9251(5) 0.8280(3) 0.3094(3) 0.0309(8) Uani 1 1 d . . .
C13 C 0.9709(5) 0.9283(3) 0.1625(4) 0.0332(9) Uani 1 1 d . . .
C14 C 1.0428(5) 0.9845(3) 0.0584(4) 0.0317(9) Uani 1 1 d . . .
C15 C 1.1949(5) 0.9645(4) 0.0176(4) 0.0404(10) Uani 1 1 d . . .
H15 H 1.2547 0.9131 0.0564 0.049 Uiso 1 1 calc R . .
C16 C 1.1677(6) 1.0887(4) -0.1304(4) 0.0509(12) Uani 1 1 d . . .
H16 H 1.2081 1.1263 -0.1970 0.061 Uiso 1 1 calc R . .
C17 C 1.0145(6) 1.1088(4) -0.0904(4) 0.0472(12) Uani 1 1 d . . .
H17 H 0.9547 1.1596 -0.1305 0.057 Uiso 1 1 calc R . .






_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 O3 2.150(4) . ?
Mn1 N4 2.173(3) 2_656 ?
Mn1 N7 2.266(4) . ?
Mn1 N9 2.320(4) . ?
Mn1 N2 2.439(4) 2_656 ?
Mn1 Cl2 2.4737(16) . ?
Mn2 O1 2.157(3) . ?
Mn2 O2 2.247(3) . ?
Mn2 N11 2.249(3) . ?
Mn2 N6 2.323(3) . ?
Mn2 N3 2.326(3) . ?
Mn2 Cl1 2.4350(13) . ?
O1 H1W 0.8499 . ?
O1 H2W 0.8500 . ?
O2 H3W 0.8501 . ?
O2 H4W 0.8500 . ?
O3 H5W 0.8500 . ?
O3 H6W 0.8500 . ?
O4 H7W 0.8097 . ?
O4 H8W 0.8499 . ?
N1 C1 1.314(7) . ?
N1 C4 1.341(6) . ?
N2 C3 1.324(6) . ?
N2 C2 1.354(6) . ?
N2 Mn1 2.439(4) 2_646 ?
N3 C6 1.357(5) . ?
N3 C5 1.358(5) . ?
N4 C5 1.344(5) . ?
N4 N5 1.360(5) . ?
N4 Mn1 2.173(3) 2_646 ?
N5 C6 1.338(5) . ?
N6 C12 1.356(5) . ?
N6 N7 1.370(4) . ?
N7 C13 1.346(6) . ?
N8 C12 1.337(5) . ?
N8 C13 1.345(5) . ?
N9 C17 1.326(5) . ?
N9 C14 1.352(5) . ?
N10 C16 1.323(6) . ?
N10 C15 1.342(6) . ?
N11 C7 1.334(5) . ?
N11 C11 1.352(6) . ?
C1 C2 1.366(7) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 C4 1.396(6) . ?
C3 C5 1.456(6) . ?
C4 H4 0.9300 . ?
C6 C7 1.449(6) . ?
C7 C8 1.405(6) . ?
C8 C9 1.387(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.462(6) . ?
C13 C14 1.467(6) . ?
C14 C15 1.376(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag




















































































































O3 Mn1 N4 109.81(15) . 2_656 ?
O3 Mn1 N7 88.25(15) . . ?
N4 Mn1 N7 96.95(13) 2_656 . ?
O3 Mn1 N9 94.30(15) . . ?
N4 Mn1 N9 153.97(13) 2_656 . ?
N7 Mn1 N9 73.46(13) . . ?
O3 Mn1 N2 174.01(14) . 2_656 ?
N4 Mn1 N2 71.85(12) 2_656 2_656 ?
N7 Mn1 N2 97.31(12) . 2_656 ?
N9 Mn1 N2 85.19(12) . 2_656 ?
O3 Mn1 Cl2 88.54(12) . . ?
N4 Mn1 Cl2 95.19(10) 2_656 . ?
N7 Mn1 Cl2 167.82(10) . . ?
N9 Mn1 Cl2 95.08(10) . . ?
N2 Mn1 Cl2 85.56(10) 2_656 . ?
O1 Mn2 O2 80.01(12) . . ?
O1 Mn2 N11 158.45(12) . . ?
O2 Mn2 N11 80.70(13) . . ?
O1 Mn2 N6 100.37(12) . . ?
O2 Mn2 N6 94.54(13) . . ?
N11 Mn2 N6 71.69(12) . . ?
O1 Mn2 N3 114.81(13) . . ?
O2 Mn2 N3 83.35(12) . . ?
N11 Mn2 N3 72.18(12) . . ?
N6 Mn2 N3 143.67(12) . . ?
O1 Mn2 Cl1 93.16(9) . . ?
O2 Mn2 Cl1 166.18(11) . . ?
N11 Mn2 Cl1 107.67(9) . . ?
N6 Mn2 Cl1 98.52(10) . . ?
N3 Mn2 Cl1 88.74(9) . . ?
Mn2 O1 H1W 109.7 . . ?
Mn2 O1 H2W 138.9 . . ?
H1W O1 H2W 110.9 . . ?
Mn2 O2 H3W 109.6 . . ?
Mn2 O2 H4W 125.6 . . ?
H3W O2 H4W 100.2 . . ?
Mn1 O3 H5W 109.5 . . ?
Mn1 O3 H6W 131.0 . . ?
H5W O3 H6W 85.7 . . ?
H7W O4 H8W 113.2 . . ?
C1 N1 C4 116.2(4) . . ?
C3 N2 C2 116.3(4) . . ?
C3 N2 Mn1 113.0(3) . 2_646 ?
C2 N2 Mn1 130.1(3) . 2_646 ?
C6 N3 C5 101.7(3) . . ?
C6 N3 Mn2 112.4(3) . . ?
C5 N3 Mn2 145.7(3) . . ?
C5 N4 N5 107.2(3) . . ?
C5 N4 Mn1 118.4(3) . 2_646 ?
N5 N4 Mn1 134.3(3) . 2_646 ?
C6 N5 N4 105.1(3) . . ?
C12 N6 N7 104.6(3) . . ?
C12 N6 Mn2 114.4(3) . . ?
N7 N6 Mn2 141.0(3) . . ?
C13 N7 N6 105.9(3) . . ?
C13 N7 Mn1 114.7(3) . . ?
N6 N7 Mn1 139.2(3) . . ?
C12 N8 C13 101.8(3) . . ?
C17 N9 C14 116.6(4) . . ?
C17 N9 Mn1 128.2(3) . . ?
C14 N9 Mn1 115.1(3) . . ?
C16 N10 C15 116.9(4) . . ?
C7 N11 C11 119.8(4) . . ?
C7 N11 Mn2 119.1(3) . . ?
C11 N11 Mn2 120.3(3) . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
N2 C2 C1 121.5(5) . . ?
N2 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
N2 C3 C4 121.2(4) . . ?
N2 C3 C5 115.2(4) . . ?
C4 C3 C5 123.6(4) . . ?
N1 C4 C3 121.7(4) . . ?
N1 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
N4 C5 N3 112.2(3) . . ?
N4 C5 C3 121.0(4) . . ?
N3 C5 C3 126.7(4) . . ?
N5 C6 N3 113.8(4) . . ?
N5 C6 C7 125.3(4) . . ?
N3 C6 C7 120.8(3) . . ?
N11 C7 C8 121.7(4) . . ?
N11 C7 C6 114.3(3) . . ?
C8 C7 C6 124.0(4) . . ?
C9 C8 C7 118.2(4) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N11 C11 C10 121.1(4) . . ?
N11 C11 C12 113.7(4) . . ?
C10 C11 C12 125.1(4) . . ?
N8 C12 N6 114.2(4) . . ?
N8 C12 C11 126.1(4) . . ?
N6 C12 C11 119.7(4) . . ?
N8 C13 N7 113.6(4) . . ?
N8 C13 C14 126.0(4) . . ?
N7 C13 C14 120.4(4) . . ?
N9 C14 C15 121.4(4) . . ?
N9 C14 C13 116.1(4) . . ?
C15 C14 C13 122.5(4) . . ?
N10 C15 C14 121.4(4) . . ?
N10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
N10 C16 C17 122.0(4) . . ?
N10 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
N9 C17 C16 121.6(4) . . ?
N9 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag






































































































































O1 Mn2 N3 C6 151.0(3) . . . . ?
O2 Mn2 N3 C6 75.3(3) . . . . ?
N11 Mn2 N3 C6 -7.1(3) . . . . ?
N6 Mn2 N3 C6 -13.4(4) . . . . ?
Cl1 Mn2 N3 C6 -116.1(3) . . . . ?
O1 Mn2 N3 C5 -22.8(5) . . . . ?
O2 Mn2 N3 C5 -98.6(5) . . . . ?
N11 Mn2 N3 C5 179.1(5) . . . . ?
N6 Mn2 N3 C5 172.8(4) . . . . ?
Cl1 Mn2 N3 C5 70.1(5) . . . . ?
C5 N4 N5 C6 0.0(4) . . . . ?
Mn1 N4 N5 C6 -175.8(3) 2_646 . . . ?
O1 Mn2 N6 C12 -157.7(3) . . . . ?
O2 Mn2 N6 C12 -77.0(3) . . . . ?
N11 Mn2 N6 C12 1.6(3) . . . . ?
N3 Mn2 N6 C12 8.0(4) . . . . ?
Cl1 Mn2 N6 C12 107.5(3) . . . . ?
O1 Mn2 N6 N7 19.6(4) . . . . ?
O2 Mn2 N6 N7 100.2(4) . . . . ?
N11 Mn2 N6 N7 178.9(4) . . . . ?
N3 Mn2 N6 N7 -174.8(3) . . . . ?
Cl1 Mn2 N6 N7 -75.2(4) . . . . ?
C12 N6 N7 C13 0.2(4) . . . . ?
Mn2 N6 N7 C13 -177.2(3) . . . . ?
C12 N6 N7 Mn1 -174.2(3) . . . . ?
Mn2 N6 N7 Mn1 8.4(7) . . . . ?
O3 Mn1 N7 C13 99.7(3) . . . . ?
N4 Mn1 N7 C13 -150.6(3) 2_656 . . . ?
N9 Mn1 N7 C13 4.7(3) . . . . ?
N2 Mn1 N7 C13 -78.1(3) 2_656 . . . ?
Cl2 Mn1 N7 C13 24.9(7) . . . . ?
O3 Mn1 N7 N6 -86.2(4) . . . . ?
N4 Mn1 N7 N6 23.6(4) 2_656 . . . ?
N9 Mn1 N7 N6 178.8(4) . . . . ?
N2 Mn1 N7 N6 96.1(4) 2_656 . . . ?
Cl2 Mn1 N7 N6 -161.0(3) . . . . ?
O3 Mn1 N9 C17 92.3(4) . . . . ?
N4 Mn1 N9 C17 -109.5(4) 2_656 . . . ?
N7 Mn1 N9 C17 179.2(4) . . . . ?
N2 Mn1 N9 C17 -81.7(4) 2_656 . . . ?
Cl2 Mn1 N9 C17 3.4(4) . . . . ?
O3 Mn1 N9 C14 -90.9(3) . . . . ?
N4 Mn1 N9 C14 67.3(4) 2_656 . . . ?
N7 Mn1 N9 C14 -4.0(3) . . . . ?
N2 Mn1 N9 C14 95.1(3) 2_656 . . . ?
Cl2 Mn1 N9 C14 -179.8(3) . . . . ?
O1 Mn2 N11 C7 -102.8(4) . . . . ?
O2 Mn2 N11 C7 -76.0(3) . . . . ?
N6 Mn2 N11 C7 -174.0(3) . . . . ?
N3 Mn2 N11 C7 9.9(3) . . . . ?
Cl1 Mn2 N11 C7 92.7(3) . . . . ?
O1 Mn2 N11 C11 67.0(5) . . . . ?
O2 Mn2 N11 C11 93.7(3) . . . . ?
N6 Mn2 N11 C11 -4.3(3) . . . . ?
N3 Mn2 N11 C11 179.7(3) . . . . ?
Cl1 Mn2 N11 C11 -97.6(3) . . . . ?
C4 N1 C1 C2 0.5(8) . . . . ?
C3 N2 C2 C1 1.2(7) . . . . ?
Mn1 N2 C2 C1 172.0(3) 2_646 . . . ?
N1 C1 C2 N2 -2.0(8) . . . . ?
C2 N2 C3 C4 0.9(6) . . . . ?
Mn1 N2 C3 C4 -171.4(3) 2_646 . . . ?
C2 N2 C3 C5 -179.3(4) . . . . ?
Mn1 N2 C3 C5 8.3(4) 2_646 . . . ?
C1 N1 C4 C3 1.7(7) . . . . ?
N2 C3 C4 N1 -2.5(7) . . . . ?
C5 C3 C4 N1 177.8(4) . . . . ?
N5 N4 C5 N3 0.1(4) . . . . ?
Mn1 N4 C5 N3 176.7(3) 2_646 . . . ?
N5 N4 C5 C3 -177.1(4) . . . . ?
Mn1 N4 C5 C3 -0.5(5) 2_646 . . . ?
C6 N3 C5 N4 -0.1(4) . . . . ?
Mn2 N3 C5 N4 174.0(3) . . . . ?
C6 N3 C5 C3 176.9(4) . . . . ?
Mn2 N3 C5 C3 -9.0(8) . . . . ?
N2 C3 C5 N4 -5.9(6) . . . . ?
C4 C3 C5 N4 173.9(4) . . . . ?
N2 C3 C5 N3 177.4(4) . . . . ?
C4 C3 C5 N3 -2.8(7) . . . . ?
N4 N5 C6 N3 -0.1(4) . . . . ?
N4 N5 C6 C7 179.1(4) . . . . ?
C5 N3 C6 N5 0.1(4) . . . . ?
Mn2 N3 C6 N5 -176.3(3) . . . . ?
C5 N3 C6 C7 -179.1(3) . . . . ?
Mn2 N3 C6 C7 4.5(4) . . . . ?
C11 N11 C7 C8 0.7(6) . . . . ?
Mn2 N11 C7 C8 170.5(3) . . . . ?
C11 N11 C7 C6 179.4(3) . . . . ?
Mn2 N11 C7 C6 -10.8(4) . . . . ?
N5 C6 C7 N11 -175.3(4) . . . . ?
N3 C6 C7 N11 3.8(5) . . . . ?
N5 C6 C7 C8 3.4(6) . . . . ?
N3 C6 C7 C8 -177.5(4) . . . . ?
N11 C7 C8 C9 0.8(6) . . . . ?
C6 C7 C8 C9 -177.8(4) . . . . ?
C7 C8 C9 C10 -1.3(6) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C7 N11 C11 C10 -1.7(6) . . . . ?
Mn2 N11 C11 C10 -171.4(3) . . . . ?
C7 N11 C11 C12 175.7(3) . . . . ?
Mn2 N11 C11 C12 6.0(4) . . . . ?
C9 C10 C11 N11 1.2(6) . . . . ?
C9 C10 C11 C12 -175.8(4) . . . . ?
C13 N8 C12 N6 0.1(5) . . . . ?
C13 N8 C12 C11 177.1(4) . . . . ?
N7 N6 C12 N8 -0.2(5) . . . . ?
Mn2 N6 C12 N8 178.0(3) . . . . ?
N7 N6 C12 C11 -177.4(3) . . . . ?
Mn2 N6 C12 C11 0.8(5) . . . . ?
N11 C11 C12 N8 178.8(4) . . . . ?
C10 C11 C12 N8 -4.0(6) . . . . ?
N11 C11 C12 N6 -4.4(5) . . . . ?
C10 C11 C12 N6 172.9(4) . . . . ?
C12 N8 C13 N7 0.1(4) . . . . ?
C12 N8 C13 C14 -178.9(4) . . . . ?
N6 N7 C13 N8 -0.2(4) . . . . ?
Mn1 N7 C13 N8 175.8(3) . . . . ?
N6 N7 C13 C14 178.8(3) . . . . ?
Mn1 N7 C13 C14 -5.1(5) . . . . ?
C17 N9 C14 C15 -0.2(6) . . . . ?
Mn1 N9 C14 C15 -177.4(3) . . . . ?
C17 N9 C14 C13 180.0(4) . . . . ?
Mn1 N9 C14 C13 2.8(4) . . . . ?
N8 C13 C14 N9 -179.5(4) . . . . ?
N7 C13 C14 N9 1.6(6) . . . . ?
N8 C13 C14 C15 0.7(7) . . . . ?
N7 C13 C14 C15 -178.2(4) . . . . ?
C16 N10 C15 C14 -1.1(7) . . . . ?
N9 C14 C15 N10 0.9(7) . . . . ?
C13 C14 C15 N10 -179.3(4) . . . . ?
C15 N10 C16 C17 0.7(7) . . . . ?
C14 N9 C17 C16 -0.1(7) . . . . ?
Mn1 N9 C17 C16 176.6(4) . . . . ?
N10 C16 C17 N9 -0.1(8) . . . . ?



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








O1 H1W N5 0.85 1.90 2.748(5) 177.3 2_656
O1 H2W N8 0.85 2.23 3.026(5) 155.6 1_455
O2 H3W Cl2 0.85 2.47 3.062(3) 127.1 2_645
O2 H4W Cl1 0.85 2.30 3.133(3) 168.0 2_646
O3 H5W N10 0.85 2.00 2.837(5) 169.6 1_455
O3 H6W O4 0.85 2.17 2.602(12) 111.2 1_554
O3 H6W Cl2 0.85 2.94 3.789(5) 179.8 2_645
O4 H8W Cl2 0.85 2.22 2.950(11) 143.6 2_646



_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.988

_refine_diff_density_max         0.327

_refine_diff_density_min         -0.382

_refine_diff_density_rms         0.059


# start Validation Reply Form
_vrf_PLAT420                     
;
PROBLEM: D-H Without Acceptor O4 - H7W
RESPONSE: The O4 atom acts as a hydrogen bond donor to
Cl2 (-x+1, y-1/2, -z+1) through H8W atom. No appropriate
position could be found for H7W atom to form hydrogen bonds,
which is very common in the structure solution.
;
# end Validation Reply Form
####################################################################### 
# 
# 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 1012967'
_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C102 H54 Cl4 Mn8 N66'

_chemical_formula_weight         2785.43



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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_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                   18.489(4)

_cell_length_b                   18.973(4)

_cell_length_c                   20.929(4)

_cell_angle_alpha                112.87(3)

_cell_angle_beta                 100.08(3)

_cell_angle_gamma                99.89(3)

_cell_volume                     6423(2)

_cell_formula_units_Z            2

_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    13797

_cell_measurement_theta_min      1.7951

_cell_measurement_theta_max      27.8684



_exptl_crystal_description       block

_exptl_crystal_colour            YELLOW

_exptl_crystal_size_max          0.45

_exptl_crystal_size_mid          0.37

_exptl_crystal_size_min          0.34

_exptl_crystal_density_meas      none

_exptl_crystal_density_diffrn    1.440

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2792

_exptl_absorpt_coefficient_mu    0.915

_exptl_absorpt_correction_type   MULTI-SCAN

_exptl_absorpt_correction_T_min  0.6837

_exptl_absorpt_correction_T_max  0.7462

_exptl_absorpt_process_details   SADABS



_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  'Bruker P4'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean none

_diffrn_standards_number         none

_diffrn_standards_interval_count none

_diffrn_standards_interval_time  none

_diffrn_standards_decay_%        none

_diffrn_reflns_number            67272

_diffrn_reflns_av_R_equivalents  0.0583

_diffrn_reflns_av_sigmaI/netI    0.0751

_diffrn_reflns_limit_h_min       -22

_diffrn_reflns_limit_h_max       22

_diffrn_reflns_limit_k_min       -22

_diffrn_reflns_limit_k_max       22

_diffrn_reflns_limit_l_min       -25

_diffrn_reflns_limit_l_max       25

_diffrn_reflns_theta_min         1.80

_diffrn_reflns_theta_max         25.50

_reflns_number_total             23850

_reflns_number_gt                14984

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker XSCANS'

_computing_cell_refinement       'Bruker XSCANS'

_computing_data_reduction        'Bruker SHELXTL'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_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)+(0.2200P)²+0.4000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    CONSTR

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         23850

_refine_ls_number_parameters     1621

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.1353

_refine_ls_R_factor_gt           0.0978

_refine_ls_wR_factor_ref         0.3289

_refine_ls_wR_factor_gt          0.2917

_refine_ls_goodness_of_fit_ref   1.020

_refine_ls_restrained_S_all      1.020

_refine_ls_shift/su_max          0.000

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group










































































































































































































































Mn1 Mn 0.23762(7) 0.22945(9) 0.29412(7) 0.0853(5) Uani 1 1 d . . .
Mn2 Mn 0.41577(6) 0.12836(6) 0.39812(6) 0.0507(3) Uani 1 1 d . . .
Mn3 Mn 0.19037(6) 0.00510(6) 0.34330(6) 0.0516(3) Uani 1 1 d . . .
Mn4 Mn 0.12379(6) 0.20496(6) 0.50136(6) 0.0513(3) Uani 1 1 d . . .
Mn5 Mn 0.34726(6) 0.37712(7) 0.53157(6) 0.0543(3) Uani 1 1 d . . .
Mn6 Mn 0.33909(6) 0.19172(6) 0.60185(6) 0.0497(3) Uani 1 1 d . . .
Mn7 Mn 0.28640(7) -0.01259(8) 0.15311(7) 0.0681(3) Uani 1 1 d . . .
Mn8 Mn 0.25620(6) 0.40751(6) 0.73110(6) 0.0506(3) Uani 1 1 d . . .
Cl1 Cl 0.28068(8) 0.12803(8) 0.35511(8) 0.0408(3) Uani 1 1 d . . .
Cl2 Cl 0.26739(8) 0.25371(8) 0.53260(8) 0.0404(3) Uani 1 1 d . . .
Cl3 Cl 0.25545(9) 0.85025(10) 0.79060(9) 0.0551(4) Uani 1 1 d . . .
Cl4 Cl 0.2111(3) 0.6300(3) 0.0050(2) 0.1728(18) Uani 1 1 d . . .
N1 N 0.1821(5) -0.1064(4) 0.0560(4) 0.0743(19) Uani 1 1 d . . .
N2 N 0.0460(6) -0.2014(5) -0.0476(4) 0.090(2) Uani 1 1 d . . .
N3 N 0.1923(4) 0.0408(4) 0.1555(3) 0.0732(19) Uani 1 1 d . . .
N4 N 0.1754(4) 0.1104(4) 0.1983(3) 0.0704(18) Uani 1 1 d . . .
N5 N 0.0683(4) 0.0328(4) 0.1107(3) 0.0656(17) Uani 1 1 d . . .
N6 N 0.1111(4) 0.2190(4) 0.2689(3) 0.0597(15) Uani 1 1 d . . .
N7 N 0.2047(4) 0.3135(4) 0.3931(3) 0.0595(15) Uani 1 1 d . . .
N8 N 0.2464(3) 0.3740(4) 0.4605(3) 0.0554(14) Uani 1 1 d . . .
N9 N 0.1338(3) 0.3978(4) 0.4292(3) 0.0572(15) Uani 1 1 d . . .
N10 N 0.2995(3) 0.5045(4) 0.5844(3) 0.0566(14) Uani 1 1 d . . .
N11 N 0.2136(5) 0.6136(4) 0.6322(4) 0.0760(19) Uani 1 1 d . . .
N12 N 0.0921(3) -0.0832(3) 0.2281(3) 0.0524(14) Uani 1 1 d . . .
N13 N -0.0332(4) -0.1689(4) 0.1091(3) 0.0705(18) Uani 1 1 d . . .
N14 N 0.0979(3) 0.0590(3) 0.3305(3) 0.0487(13) Uani 1 1 d . . .
N15 N 0.0805(3) 0.1237(3) 0.3780(3) 0.0529(14) Uani 1 1 d . . .
N16 N -0.0234(3) 0.0549(3) 0.2834(3) 0.0495(13) Uani 1 1 d . . .
N17 N 0.0204(3) 0.2334(3) 0.4520(3) 0.0528(14) Uani 1 1 d . . .
N18 N 0.1217(3) 0.3294(3) 0.5768(3) 0.0459(12) Uani 1 1 d . . .
N19 N 0.1624(3) 0.3896(3) 0.6407(3) 0.0480(13) Uani 1 1 d . . .
N20 N 0.0557(4) 0.4219(4) 0.6060(3) 0.0585(15) Uani 1 1 d . . .
N21 N 0.2217(3) 0.5277(3) 0.7632(3) 0.0553(14) Uani 1 1 d . . .
N22 N 0.1454(5) 0.6477(5) 0.7960(4) 0.091(2) Uani 1 1 d . . .
N23 N 0.3387(4) 0.0225(4) 0.0733(4) 0.0736(19) Uani 1 1 d . . .
N24 N 0.4296(8) 0.0593(8) -0.0087(5) 0.155(5) Uani 1 1 d . . .
N25 N 0.3910(4) 0.0783(4) 0.2174(3) 0.0603(15) Uani 1 1 d . . .
N26 N 0.4327(4) 0.1157(4) 0.2884(3) 0.0591(15) Uani 1 1 d . . .
N27 N 0.5097(4) 0.1390(4) 0.2225(4) 0.0638(16) Uani 1 1 d . . .
N28 N 0.5331(3) 0.2044(3) 0.4156(3) 0.0509(13) Uani 1 1 d . . .
N29 N 0.4631(3) 0.2264(3) 0.5169(3) 0.0509(13) Uani 1 1 d . . .
N30 N 0.4412(3) 0.2429(3) 0.5791(3) 0.0457(12) Uani 1 1 d . . .
N31 N 0.5677(3) 0.2995(3) 0.6090(3) 0.0509(13) Uani 1 1 d . . .
N32 N 0.4345(3) 0.2825(3) 0.7152(3) 0.0515(13) Uani 1 1 d . . .
N33 N 0.5575(4) 0.3778(4) 0.8337(3) 0.077(2) Uani 1 1 d . . .
N34 N 0.3184(5) 0.2304(4) 0.2124(4) 0.0757(19) Uani 1 1 d . . .
N35 N 0.4168(6) 0.2675(6) 0.1388(5) 0.112(3) Uani 1 1 d . . .
N36 N 0.3547(3) 0.2948(4) 0.3578(3) 0.0574(15) Uani 1 1 d . . .
N37 N 0.3885(3) 0.3339(4) 0.4294(3) 0.0559(14) Uani 1 1 d . . .
N38 N 0.4766(3) 0.3526(3) 0.3723(3) 0.0513(13) Uani 1 1 d . . .
N39 N 0.4749(3) 0.4262(3) 0.5593(3) 0.0490(13) Uani 1 1 d . . .
N40 N 0.3932(3) 0.4282(3) 0.6529(3) 0.0448(12) Uani 1 1 d . . .
N41 N 0.3665(3) 0.4378(3) 0.7108(3) 0.0456(12) Uani 1 1 d . . .
N42 N 0.4904(3) 0.5050(3) 0.7515(3) 0.0556(14) Uani 1 1 d . . .
N43 N 0.3492(4) 0.4747(4) 0.8461(3) 0.0613(16) Uani 1 1 d . . .
N44 N 0.4705(5) 0.5720(6) 0.9692(4) 0.103(3) Uani 1 1 d . . .
N45 N 0.3531(5) -0.1189(4) 0.1084(4) 0.082(2) Uani 1 1 d . . .
N46 N 0.4172(8) -0.2491(7) 0.0758(7) 0.147(5) Uani 1 1 d . . .
N47 N 0.2865(3) -0.0763(3) 0.2210(3) 0.0588(15) Uani 1 1 d . . .
N48 N 0.2577(3) -0.0708(3) 0.2786(3) 0.0555(14) Uani 1 1 d . . .
N49 N 0.2955(4) -0.1834(4) 0.2409(4) 0.0639(16) Uani 1 1 d . . .
N50 N 0.2015(3) -0.0924(3) 0.3792(3) 0.0532(14) Uani 1 1 d . . .
N51 N 0.1658(3) 0.0349(3) 0.4540(3) 0.0492(13) Uani 1 1 d . . .
N52 N 0.1361(3) 0.0905(3) 0.4970(3) 0.0501(13) Uani 1 1 d . . .
N53 N 0.1141(3) -0.0124(4) 0.5243(3) 0.0538(14) Uani 1 1 d . . .
N54 N 0.0654(3) 0.1763(4) 0.5881(3) 0.0536(14) Uani 1 1 d . . .
N55 N 0.0058(5) 0.1243(5) 0.6801(5) 0.084(2) Uani 1 1 d . . .
N56 N 0.4577(3) 0.0042(4) 0.3579(3) 0.0561(14) Uani 1 1 d . . .
N57 N 0.4962(4) -0.1400(4) 0.3265(4) 0.076(2) Uani 1 1 d . . .
N58 N 0.3515(3) 0.0771(3) 0.5139(3) 0.0516(13) Uani 1 1 d . . .
N59 N 0.3847(3) 0.0606(3) 0.4584(3) 0.0502(13) Uani 1 1 d . . .
N60 N 0.3834(3) -0.0380(3) 0.4932(3) 0.0537(14) Uani 1 1 d . . .
N61 N 0.3009(3) 0.0852(3) 0.6250(3) 0.0534(14) Uani 1 1 d . . .
N62 N 0.2643(3) 0.2206(3) 0.6795(3) 0.0517(13) Uani 1 1 d . . .
N63 N 0.2410(3) 0.2862(3) 0.7183(3) 0.0476(13) Uani 1 1 d . . .
N64 N 0.2127(4) 0.1938(4) 0.7594(3) 0.0603(16) Uani 1 1 d . . .
N65 N 0.1748(4) 0.3883(4) 0.8057(3) 0.0627(16) Uani 1 1 d . . .
N66 N 0.1066(6) 0.3511(5) 0.9015(5) 0.101(3) Uani 1 1 d . . .
C1 C 0.1740(6) -0.1834(6) 0.0096(5) 0.092(3) Uani 1 1 d . . .
H1 H 0.2142 -0.2065 0.0126 0.111 Uiso 1 1 calc R . .
C2 C 0.1052(7) -0.2269(6) -0.0421(5) 0.094(3) Uani 1 1 d . . .
H2 H 0.1022 -0.2780 -0.0748 0.112 Uiso 1 1 calc R . .
C3 C 0.0527(5) -0.1278(5) -0.0022(4) 0.070(2) Uani 1 1 d . . .
H3 H 0.0110 -0.1069 -0.0057 0.084 Uiso 1 1 calc R . .
C4 C 0.1193(5) -0.0805(5) 0.0504(4) 0.0632(19) Uani 1 1 d . . .
C5 C 0.1249(5) -0.0022(5) 0.1044(4) 0.0605(19) Uani 1 1 d . . .
C6 C 0.1016(4) 0.1010(4) 0.1707(4) 0.0571(18) Uani 1 1 d . . .
C7 C 0.0672(5) 0.1619(4) 0.2069(4) 0.0605(19) Uani 1 1 d . . .
C8 C -0.0104(5) 0.1605(6) 0.1828(5) 0.074(2) Uani 1 1 d . . .
H8 H -0.0430 0.1190 0.1410 0.089 Uiso 1 1 calc R . .
C9 C -0.0355(5) 0.2247(5) 0.2251(5) 0.074(2) Uani 1 1 d . . .
H9 H -0.0844 0.2282 0.2093 0.089 Uiso 1 1 calc R . .
C10 C 0.0109(5) 0.2814(5) 0.2887(5) 0.072(2) Uani 1 1 d . . .
H10 H -0.0067 0.3223 0.3175 0.086 Uiso 1 1 calc R . .
C11 C 0.0841(4) 0.2779(5) 0.3102(4) 0.0609(18) Uani 1 1 d . . .
C12 C 0.1407(4) 0.3307(4) 0.3790(4) 0.0550(17) Uani 1 1 d . . .
C13 C 0.2019(4) 0.4225(4) 0.4791(3) 0.0464(15) Uani 1 1 d . . .
C14 C 0.2291(4) 0.4945(4) 0.5469(4) 0.0522(16) Uani 1 1 d . . .
C15 C 0.1865(4) 0.5476(4) 0.5707(4) 0.0582(18) Uani 1 1 d . . .
H15 H 0.1373 0.5370 0.5431 0.070 Uiso 1 1 calc R . .
C16 C 0.2835(6) 0.6239(5) 0.6704(5) 0.074(2) Uani 1 1 d . . .
H16 H 0.3046 0.6691 0.7136 0.089 Uiso 1 1 calc R . .
C17 C 0.3265(5) 0.5691(5) 0.6477(4) 0.066(2) Uani 1 1 d . . .
H17 H 0.3743 0.5776 0.6770 0.080 Uiso 1 1 calc R . .
C18 C 0.0894(5) -0.1542(5) 0.1773(4) 0.0637(19) Uani 1 1 d . . .
H18 H 0.1316 -0.1743 0.1809 0.076 Uiso 1 1 calc R . .
C19 C 0.0267(5) -0.1981(5) 0.1201(4) 0.064(2) Uani 1 1 d . . .
H19 H 0.0256 -0.2491 0.0884 0.077 Uiso 1 1 calc R . .
C20 C -0.0303(5) -0.0980(5) 0.1576(4) 0.0634(19) Uani 1 1 d . . .
H20 H -0.0708 -0.0762 0.1513 0.076 Uiso 1 1 calc R . .
C21 C 0.0321(4) -0.0542(4) 0.2188(4) 0.0523(16) Uani 1 1 d . . .
C22 C 0.0351(4) 0.0219(4) 0.2756(3) 0.0486(15) Uani 1 1 d . . .
C23 C 0.0094(4) 0.1199(4) 0.3488(4) 0.0470(15) Uani 1 1 d . . .
C24 C -0.0252(4) 0.1808(4) 0.3857(4) 0.0538(16) Uani 1 1 d . . .
C25 C -0.0947(4) 0.1901(5) 0.3595(4) 0.067(2) Uani 1 1 d . . .
H25 H -0.1267 0.1523 0.3154 0.080 Uiso 1 1 calc R . .
C26 C -0.1167(5) 0.2566(5) 0.3997(5) 0.075(2) Uani 1 1 d . . .
H26 H -0.1629 0.2643 0.3817 0.090 Uiso 1 1 calc R . .
C27 C -0.0679(5) 0.3136(5) 0.4690(4) 0.068(2) Uani 1 1 d . . .
H27 H -0.0814 0.3583 0.4973 0.082 Uiso 1 1 calc R . .
C28 C -0.0008(4) 0.2984(4) 0.4909(4) 0.0545(17) Uani 1 1 d . . .
C29 C 0.0590(4) 0.3516(4) 0.5585(4) 0.0506(16) Uani 1 1 d . . .
C30 C 0.1225(4) 0.4443(4) 0.6571(4) 0.0534(16) Uani 1 1 d . . .
C31 C 0.1523(4) 0.5190(4) 0.7222(4) 0.0556(17) Uani 1 1 d . . .
C32 C 0.1148(5) 0.5766(5) 0.7393(5) 0.081(3) Uani 1 1 d . . .
H32 H 0.0662 0.5664 0.7107 0.098 Uiso 1 1 calc R . .
C33 C 0.2152(6) 0.6574(6) 0.8344(5) 0.092(3) Uani 1 1 d . . .
H33 H 0.2395 0.7064 0.8730 0.111 Uiso 1 1 calc R . .
C34 C 0.2534(5) 0.5980(5) 0.8197(4) 0.071(2) Uani 1 1 d . . .
H34 H 0.3012 0.6074 0.8494 0.085 Uiso 1 1 calc R . .
C35 C 0.3111(7) -0.0016(7) 0.0022(5) 0.104(3) Uani 1 1 d . . .
H35 H 0.2602 -0.0297 -0.0195 0.124 Uiso 1 1 calc R . .
C36 C 0.3554(12) 0.0139(10) -0.0390(6) 0.194(10) Uani 1 1 d . . .
H36 H 0.3350 -0.0067 -0.0885 0.233 Uiso 1 1 calc R . .
C37 C 0.4591(7) 0.0818(7) 0.0613(6) 0.119(5) Uani 1 1 d . . .
H37 H 0.5104 0.1083 0.0822 0.142 Uiso 1 1 calc R . .
C38 C 0.4125(6) 0.0655(6) 0.1047(5) 0.081(3) Uani 1 1 d . . .
C39 C 0.4387(5) 0.0949(5) 0.1804(4) 0.064(2) Uani 1 1 d . . .
C40 C 0.5031(5) 0.1509(4) 0.2893(4) 0.0591(18) Uani 1 1 d . . .
C41 C 0.5609(4) 0.1957(4) 0.3578(4) 0.0552(17) Uani 1 1 d . . .
C42 C 0.6367(5) 0.2285(5) 0.3669(5) 0.068(2) Uani 1 1 d . . .
H42 H 0.6560 0.2203 0.3271 0.082 Uiso 1 1 calc R . .
C43 C 0.6837(5) 0.2736(5) 0.4354(5) 0.071(2) Uani 1 1 d . . .
H43 H 0.7349 0.2958 0.4421 0.085 Uiso 1 1 calc R . .
C44 C 0.6550(5) 0.2856(5) 0.4936(5) 0.067(2) Uani 1 1 d . . .
H44 H 0.6857 0.3173 0.5401 0.080 Uiso 1 1 calc R . .
C45 C 0.5787(4) 0.2491(4) 0.4814(4) 0.0497(16) Uani 1 1 d . . .
C46 C 0.5371(4) 0.2594(4) 0.5369(4) 0.0526(16) Uani 1 1 d . . .
C47 C 0.5050(4) 0.2867(4) 0.6335(4) 0.0474(15) Uani 1 1 d . . .
C48 C 0.5021(4) 0.3126(4) 0.7070(3) 0.0450(14) Uani 1 1 d . . .
C49 C 0.5619(5) 0.3610(5) 0.7675(4) 0.070(2) Uani 1 1 d . . .
H49 H 0.6075 0.3827 0.7609 0.083 Uiso 1 1 calc R . .
C50 C 0.4906(5) 0.3486(6) 0.8421(4) 0.074(2) Uani 1 1 d . . .
H50 H 0.4849 0.3611 0.8882 0.089 Uiso 1 1 calc R . .
C51 C 0.4305(5) 0.3006(5) 0.7841(4) 0.0641(19) Uani 1 1 d . . .
H51 H 0.3853 0.2796 0.7917 0.077 Uiso 1 1 calc R . .
C52 C 0.2988(7) 0.2049(6) 0.1417(5) 0.096(3) Uani 1 1 d . . .
H52 H 0.2498 0.1732 0.1154 0.115 Uiso 1 1 calc R . .
C53 C 0.3490(9) 0.2243(7) 0.1062(6) 0.115(4) Uani 1 1 d . . .
H53 H 0.3329 0.2052 0.0564 0.138 Uiso 1 1 calc R . .
C54 C 0.4396(6) 0.2925(6) 0.2091(5) 0.084(3) Uani 1 1 d . . .
H54 H 0.4895 0.3223 0.2339 0.101 Uiso 1 1 calc R . .
C55 C 0.3897(5) 0.2747(4) 0.2461(4) 0.066(2) Uani 1 1 d . . .
C56 C 0.4098(4) 0.3071(4) 0.3267(4) 0.0540(17) Uani 1 1 d . . .
C57 C 0.4609(4) 0.3675(4) 0.4363(4) 0.0540(17) Uani 1 1 d . . .
C58 C 0.5106(4) 0.4159(4) 0.5075(4) 0.0470(15) Uani 1 1 d . . .
C59 C 0.5894(4) 0.4509(4) 0.5242(5) 0.0615(19) Uani 1 1 d . . .
H59 H 0.6141 0.4445 0.4880 0.074 Uiso 1 1 calc R . .
C60 C 0.6296(4) 0.4958(5) 0.5971(5) 0.064(2) Uani 1 1 d . . .
H60 H 0.6814 0.5201 0.6094 0.077 Uiso 1 1 calc R . .
C61 C 0.5934(4) 0.5038(4) 0.6500(4) 0.0578(18) Uani 1 1 d . . .
H61 H 0.6201 0.5322 0.6982 0.069 Uiso 1 1 calc R . .
C62 C 0.5150(4) 0.4685(4) 0.6299(4) 0.0499(16) Uani 1 1 d . . .
C63 C 0.4689(4) 0.4686(4) 0.6795(4) 0.0478(15) Uani 1 1 d . . .
C64 C 0.4254(4) 0.4835(4) 0.7684(4) 0.0529(16) Uani 1 1 d . . .
C65 C 0.4181(4) 0.5068(4) 0.8409(4) 0.0588(18) Uani 1 1 d . . .
C66 C 0.4787(5) 0.5525(6) 0.9017(4) 0.085(3) Uani 1 1 d . . .
H66 H 0.5261 0.5702 0.8960 0.102 Uiso 1 1 calc R . .
C67 C 0.4024(6) 0.5436(8) 0.9746(4) 0.113(4) Uani 1 1 d . . .
H67 H 0.3947 0.5570 1.0201 0.135 Uiso 1 1 calc R . .
C68 C 0.3412(5) 0.4937(6) 0.9140(5) 0.082(3) Uani 1 1 d . . .
H68 H 0.2948 0.4735 0.9203 0.099 Uiso 1 1 calc R . .
C69 C 0.3882(7) -0.1415(7) 0.0573(7) 0.118(4) Uani 1 1 d . . .
H69 H 0.3936 -0.1114 0.0315 0.142 Uiso 1 1 calc R . .
C70 C 0.4170(10) -0.2052(9) 0.0395(8) 0.145(6) Uani 1 1 d . . .
H70 H 0.4376 -0.2189 0.0002 0.175 Uiso 1 1 calc R . .
C71 C 0.3778(7) -0.2319(7) 0.1277(6) 0.111(4) Uani 1 1 d . . .
H71 H 0.3715 -0.2635 0.1520 0.133 Uiso 1 1 calc R . .
C72 C 0.3471(5) -0.1655(5) 0.1435(5) 0.074(2) Uani 1 1 d . . .
C73 C 0.3100(4) -0.1413(5) 0.2027(4) 0.066(2) Uani 1 1 d . . .
C74 C 0.2632(4) -0.1359(4) 0.2871(4) 0.0558(17) Uani 1 1 d . . .
C75 C 0.2323(4) -0.1508(4) 0.3412(4) 0.0578(18) Uani 1 1 d . . .
C76 C 0.2342(5) -0.2141(5) 0.3592(5) 0.079(3) Uani 1 1 d . . .
H76 H 0.2582 -0.2523 0.3363 0.095 Uiso 1 1 calc R . .
C77 C 0.2001(5) -0.2194(5) 0.4116(5) 0.076(2) Uani 1 1 d . . .
H77 H 0.1956 -0.2642 0.4203 0.091 Uiso 1 1 calc R . .
C78 C 0.1741(5) -0.1607(5) 0.4488(5) 0.069(2) Uani 1 1 d . . .
H78 H 0.1549 -0.1623 0.4866 0.083 Uiso 1 1 calc R . .
C79 C 0.1749(4) -0.0954(4) 0.4326(4) 0.0530(16) Uani 1 1 d . . .
C80 C 0.1502(4) -0.0257(4) 0.4711(4) 0.0468(15) Uani 1 1 d . . .
C81 C 0.1074(4) 0.0598(4) 0.5377(3) 0.0467(15) Uani 1 1 d . . .
C82 C 0.0687(4) 0.1069(4) 0.5886(4) 0.0528(16) Uani 1 1 d . . .
C83 C 0.0381(5) 0.0818(6) 0.6346(5) 0.071(2) Uani 1 1 d . . .
H83 H 0.0410 0.0326 0.6327 0.086 Uiso 1 1 calc R . .
C84 C 0.0011(5) 0.1926(5) 0.6792(4) 0.071(2) Uani 1 1 d . . .
H84 H -0.0224 0.2242 0.7107 0.085 Uiso 1 1 calc R . .
C85 C 0.0291(4) 0.2189(5) 0.6343(4) 0.0606(18) Uani 1 1 d . . .
H85 H 0.0233 0.2670 0.6352 0.073 Uiso 1 1 calc R . .
C86 C 0.4936(4) -0.0250(4) 0.3059(4) 0.0583(18) Uani 1 1 d . . .
H86 H 0.5059 0.0035 0.2801 0.070 Uiso 1 1 calc R . .
C87 C 0.5121(5) -0.0960(5) 0.2907(5) 0.069(2) Uani 1 1 d . . .
H87 H 0.5365 -0.1143 0.2546 0.083 Uiso 1 1 calc R . .
C88 C 0.4589(5) -0.1116(5) 0.3757(5) 0.070(2) Uani 1 1 d . . .
H88 H 0.4446 -0.1411 0.4001 0.084 Uiso 1 1 calc R . .
C89 C 0.4403(4) -0.0407(4) 0.3920(4) 0.0521(16) Uani 1 1 d . . .
C90 C 0.4026(4) -0.0080(4) 0.4478(4) 0.0494(16) Uani 1 1 d . . .
C91 C 0.3504(4) 0.0168(4) 0.5329(3) 0.0443(14) Uani 1 1 d . . .
C92 C 0.3180(4) 0.0177(4) 0.5905(4) 0.0499(15) Uani 1 1 d . . .
C93 C 0.3040(5) -0.0444(4) 0.6101(5) 0.065(2) Uani 1 1 d . . .
H93 H 0.3167 -0.0912 0.5861 0.078 Uiso 1 1 calc R . .
C94 C 0.2706(5) -0.0350(5) 0.6661(5) 0.073(2) Uani 1 1 d . . .
H94 H 0.2628 -0.0747 0.6817 0.088 Uiso 1 1 calc R . .
C95 C 0.2494(5) 0.0324(5) 0.6981(5) 0.068(2) Uani 1 1 d . . .
H95 H 0.2242 0.0377 0.7338 0.081 Uiso 1 1 calc R . .
C96 C 0.2652(4) 0.0933(4) 0.6778(4) 0.0533(16) Uani 1 1 d . . .
C97 C 0.2462(4) 0.1689(4) 0.7065(4) 0.0530(16) Uani 1 1 d . . .
C98 C 0.2087(4) 0.2669(4) 0.7629(4) 0.0533(16) Uani 1 1 d . . .
C99 C 0.1755(4) 0.3196(5) 0.8112(4) 0.0580(18) Uani 1 1 d . . .
C100 C 0.1420(6) 0.3021(6) 0.8600(5) 0.089(3) Uani 1 1 d . . .
H100 H 0.1441 0.2554 0.8641 0.107 Uiso 1 1 calc R . .
C101 C 0.1081(6) 0.4171(7) 0.8948(6) 0.098(3) Uani 1 1 d . . .
H101 H 0.0867 0.4532 0.9246 0.117 Uiso 1 1 calc R . .
C102 C 0.1388(5) 0.4370(5) 0.8470(5) 0.073(2) Uani 1 1 d . . .
H102 H 0.1349 0.4835 0.8431 0.088 Uiso 1 1 calc R . .






_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 N36 2.187(6) . ?
Mn1 N6 2.263(6) . ?
Mn1 N4 2.286(7) . ?
Mn1 N7 2.326(6) . ?
Mn1 N34 2.463(8) . ?
Mn1 Cl1 2.836(2) . ?
Mn2 N59 2.198(6) . ?
Mn2 N28 2.272(6) . ?
Mn2 N26 2.298(6) . ?
Mn2 N29 2.343(6) . ?
Mn2 N56 2.485(6) . ?
Mn2 Cl1 2.5004(19) . ?
Mn3 N14 2.167(5) . ?
Mn3 N48 2.268(6) . ?
Mn3 N50 2.278(6) . ?
Mn3 N51 2.309(5) . ?
Mn3 N12 2.490(6) . ?
Mn3 Cl1 2.522(2) . ?
Mn4 N52 2.190(6) . ?
Mn4 N17 2.260(6) . ?
Mn4 N18 2.286(5) . ?
Mn4 N15 2.333(6) . ?
Mn4 N54 2.452(6) . ?
Mn4 Cl2 2.5321(19) . ?
Mn5 N8 2.149(6) . ?
Mn5 N39 2.262(5) . ?
Mn5 N40 2.272(5) . ?
Mn5 N37 2.290(6) . ?
Mn5 Cl2 2.555(2) . ?
Mn6 N30 2.187(5) . ?
Mn6 N62 2.282(5) . ?
Mn6 N61 2.283(6) . ?
Mn6 N58 2.319(6) . ?
Mn6 N32 2.454(6) . ?
Mn6 Cl2 2.5355(19) . ?
Mn7 N3 2.157(8) . ?
Mn7 N25 2.160(7) . ?
Mn7 N47 2.194(7) . ?
Mn7 N23 2.320(7) . ?
Mn7 N1 2.379(7) . ?
Mn7 N45 2.501(8) . ?
Mn8 N63 2.173(6) . ?
Mn8 N41 2.183(5) . ?
Mn8 N19 2.202(5) . ?
Mn8 N21 2.348(6) . ?
Mn8 N43 2.405(6) . ?
Mn8 N65 2.432(6) . ?
N1 C4 1.339(11) . ?
N1 C1 1.369(12) . ?
N2 C2 1.275(13) . ?
N2 C3 1.318(11) . ?
N3 C5 1.366(10) . ?
N3 N4 1.402(9) . ?
N4 C6 1.336(10) . ?
N5 C5 1.332(10) . ?
N5 C6 1.350(9) . ?
N6 C7 1.324(9) . ?
N6 C11 1.354(10) . ?
N7 C12 1.297(9) . ?
N7 N8 1.398(8) . ?
N8 C13 1.330(8) . ?
N9 C12 1.343(9) . ?
N9 C13 1.361(9) . ?
N10 C14 1.339(9) . ?
N10 C17 1.343(10) . ?
N11 C16 1.333(11) . ?
N11 C15 1.336(10) . ?
N12 C18 1.339(9) . ?
N12 C21 1.338(9) . ?
N13 C20 1.319(10) . ?
N13 C19 1.344(10) . ?
N14 C22 1.337(8) . ?
N14 N15 1.377(7) . ?
N15 C23 1.327(8) . ?
N16 C22 1.344(8) . ?
N16 C23 1.379(9) . ?
N17 C28 1.354(9) . ?
N17 C24 1.362(9) . ?
N18 C29 1.342(8) . ?
N18 N19 1.351(7) . ?
N19 C30 1.347(8) . ?
N20 C29 1.339(9) . ?
N20 C30 1.362(9) . ?
N21 C34 1.337(10) . ?
N21 C31 1.356(9) . ?
N22 C33 1.336(12) . ?
N22 C32 1.345(11) . ?
N23 C35 1.344(11) . ?
N23 C38 1.358(12) . ?
N24 C37 1.334(15) . ?
N24 C36 1.376(19) . ?
N25 C39 1.344(9) . ?
N25 N26 1.377(9) . ?
N26 C40 1.350(9) . ?
N27 C39 1.358(10) . ?
N27 C40 1.358(9) . ?
N28 C45 1.330(9) . ?
N28 C41 1.358(9) . ?
N29 C46 1.320(9) . ?
N29 N30 1.366(7) . ?
N30 C47 1.354(8) . ?
N31 C46 1.355(9) . ?
N31 C47 1.370(8) . ?
N32 C48 1.351(9) . ?
N32 C51 1.365(9) . ?
N33 C49 1.316(10) . ?
N33 C50 1.336(11) . ?
N34 C52 1.323(12) . ?
N34 C55 1.332(11) . ?
N35 C53 1.272(15) . ?
N35 C54 1.318(12) . ?
N36 C56 1.336(9) . ?
N36 N37 1.355(8) . ?
N37 C57 1.338(9) . ?
N38 C56 1.328(9) . ?
N38 C57 1.352(9) . ?
N39 C58 1.334(8) . ?
N39 C62 1.367(9) . ?
N40 N41 1.346(7) . ?
N40 C63 1.372(8) . ?
N41 C64 1.338(9) . ?
N42 C63 1.338(9) . ?
N42 C64 1.352(9) . ?
N43 C65 1.357(10) . ?
N43 C68 1.366(10) . ?
N44 C67 1.324(13) . ?
N44 C66 1.358(11) . ?
N45 C69 1.317(11) . ?
N45 C72 1.352(12) . ?
N46 C70 1.329(17) . ?
N46 C71 1.377(14) . ?
N47 C73 1.316(9) . ?
N47 N48 1.376(8) . ?
N48 C74 1.333(9) . ?
N49 C74 1.346(9) . ?
N49 C73 1.359(11) . ?
N50 C79 1.313(9) . ?
N50 C75 1.369(9) . ?
N51 C80 1.332(8) . ?
N51 N52 1.363(7) . ?
N52 C81 1.337(8) . ?
N53 C81 1.319(9) . ?
N53 C80 1.360(9) . ?
N54 C82 1.331(9) . ?
N54 C85 1.358(9) . ?
N55 C83 1.298(11) . ?
N55 C84 1.321(11) . ?
N56 C89 1.340(9) . ?
N56 C86 1.358(9) . ?
N57 C88 1.332(10) . ?
N57 C87 1.350(11) . ?
N58 C91 1.347(8) . ?
N58 N59 1.363(7) . ?
N59 C90 1.343(8) . ?
N60 C90 1.349(9) . ?
N60 C91 1.366(8) . ?
N61 C92 1.326(9) . ?
N61 C96 1.355(9) . ?
N62 C97 1.334(9) . ?
N62 N63 1.384(8) . ?
N63 C98 1.322(8) . ?
N64 C97 1.330(9) . ?
N64 C98 1.375(9) . ?
N65 C99 1.355(10) . ?
N65 C102 1.355(9) . ?
N66 C101 1.310(13) . ?
N66 C100 1.351(11) . ?
C1 C2 1.390(14) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.383(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.448(11) . ?
C6 C7 1.434(11) . ?
C7 C8 1.427(11) . ?
C8 C9 1.407(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.354(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.470(10) . ?
C13 C14 1.463(9) . ?
C14 C15 1.379(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(12) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.370(11) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.410(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.454(10) . ?
C23 C24 1.440(9) . ?
C24 C25 1.375(10) . ?
C25 C26 1.391(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.441(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.363(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.484(10) . ?
C30 C31 1.461(10) . ?
C31 C32 1.359(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.395(13) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.365(17) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.438(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.416(12) . ?
C40 C41 1.458(11) . ?
C41 C42 1.380(11) . ?
C42 C43 1.378(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.366(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.392(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.471(10) . ?
C47 C48 1.434(9) . ?
C48 C49 1.389(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.363(11) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.374(16) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.382(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.503(10) . ?
C57 C58 1.440(10) . ?
C58 C59 1.413(10) . ?
C59 C60 1.408(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.363(11) . ?
C60 H60 0.9300 . ?
C61 C62 1.401(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.455(10) . ?
C64 C65 1.444(10) . ?
C65 C66 1.391(11) . ?
C66 H66 0.9300 . ?
C67 C68 1.407(13) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.351(17) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C72 1.418(13) . ?
C71 H71 0.9300 . ?
C72 C73 1.477(11) . ?
C74 C75 1.452(11) . ?
C75 C76 1.396(11) . ?
C76 C77 1.384(12) . ?
C76 H76 0.9300 . ?
C77 C78 1.311(11) . ?
C77 H77 0.9300 . ?
C78 C79 1.404(10) . ?
C78 H78 0.9300 . ?
C79 C80 1.455(10) . ?
C81 C82 1.479(9) . ?
C82 C83 1.389(10) . ?
C83 H83 0.9300 . ?
C84 C85 1.360(11) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C86 C87 1.377(10) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 C89 1.372(10) . ?
C88 H88 0.9300 . ?
C89 C90 1.452(10) . ?
C91 C92 1.434(9) . ?
C92 C93 1.390(10) . ?
C93 C94 1.384(11) . ?
C93 H93 0.9300 . ?
C94 C95 1.355(11) . ?
C94 H94 0.9300 . ?
C95 C96 1.383(10) . ?
C95 H95 0.9300 . ?
C96 C97 1.456(10) . ?
C98 C99 1.427(10) . ?
C99 C100 1.398(11) . ?
C100 H100 0.9300 . ?
C101 C102 1.371(13) . ?
C101 H101 0.9300 . ?
C102 H102 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































































































































































































































































































































































































































































































































































































N36 Mn1 N6 151.3(2) . . ?
N36 Mn1 N4 138.0(2) . . ?
N6 Mn1 N4 70.7(2) . . ?
N36 Mn1 N7 84.5(2) . . ?
N6 Mn1 N7 68.7(2) . . ?
N4 Mn1 N7 134.2(2) . . ?
N36 Mn1 N34 70.9(2) . . ?
N6 Mn1 N34 125.4(2) . . ?
N4 Mn1 N34 80.4(2) . . ?
N7 Mn1 N34 141.9(2) . . ?
N36 Mn1 Cl1 77.91(17) . . ?
N6 Mn1 Cl1 113.89(17) . . ?
N4 Mn1 Cl1 81.5(2) . . ?
N7 Mn1 Cl1 96.26(17) . . ?
N34 Mn1 Cl1 105.96(17) . . ?
N59 Mn2 N28 126.7(2) . . ?
N59 Mn2 N26 143.3(2) . . ?
N28 Mn2 N26 71.2(2) . . ?
N59 Mn2 N29 78.8(2) . . ?
N28 Mn2 N29 68.8(2) . . ?
N26 Mn2 N29 135.5(2) . . ?
N59 Mn2 N56 69.2(2) . . ?
N28 Mn2 N56 92.7(2) . . ?
N26 Mn2 N56 79.1(2) . . ?
N29 Mn2 N56 121.2(2) . . ?
N59 Mn2 Cl1 92.40(15) . . ?
N28 Mn2 Cl1 136.64(15) . . ?
N26 Mn2 Cl1 88.60(17) . . ?
N29 Mn2 Cl1 107.41(15) . . ?
N56 Mn2 Cl1 121.49(15) . . ?
N14 Mn3 N48 141.3(2) . . ?
N14 Mn3 N50 131.7(2) . . ?
N48 Mn3 N50 71.0(2) . . ?
N14 Mn3 N51 80.9(2) . . ?
N48 Mn3 N51 136.0(2) . . ?
N50 Mn3 N51 68.7(2) . . ?
N14 Mn3 N12 70.0(2) . . ?
N48 Mn3 N12 77.9(2) . . ?
N50 Mn3 N12 95.3(2) . . ?
N51 Mn3 N12 122.4(2) . . ?
N14 Mn3 Cl1 88.40(16) . . ?
N48 Mn3 Cl1 89.91(16) . . ?
N50 Mn3 Cl1 135.13(15) . . ?
N51 Mn3 Cl1 106.55(16) . . ?
N12 Mn3 Cl1 120.62(14) . . ?
N52 Mn4 N17 128.6(2) . . ?
N52 Mn4 N18 143.7(2) . . ?
N17 Mn4 N18 71.6(2) . . ?
N52 Mn4 N15 78.5(2) . . ?
N17 Mn4 N15 69.5(2) . . ?
N18 Mn4 N15 136.27(19) . . ?
N52 Mn4 N54 70.3(2) . . ?
N17 Mn4 N54 93.8(2) . . ?
N18 Mn4 N54 79.3(2) . . ?
N15 Mn4 N54 122.1(2) . . ?
N52 Mn4 Cl2 89.05(15) . . ?
N17 Mn4 Cl2 138.15(16) . . ?
N18 Mn4 Cl2 88.56(14) . . ?
N15 Mn4 Cl2 107.73(16) . . ?
N54 Mn4 Cl2 118.87(15) . . ?
N8 Mn5 N39 138.5(2) . . ?
N8 Mn5 N40 134.7(2) . . ?
N39 Mn5 N40 72.1(2) . . ?
N8 Mn5 N37 83.8(2) . . ?
N39 Mn5 N37 70.1(2) . . ?
N40 Mn5 N37 140.1(2) . . ?
N8 Mn5 Cl2 86.17(17) . . ?
N39 Mn5 Cl2 131.20(15) . . ?
N40 Mn5 Cl2 89.27(15) . . ?
N37 Mn5 Cl2 106.33(16) . . ?
N30 Mn6 N62 142.6(2) . . ?
N30 Mn6 N61 135.0(2) . . ?
N62 Mn6 N61 70.5(2) . . ?
N30 Mn6 N58 81.1(2) . . ?
N62 Mn6 N58 135.6(2) . . ?
N61 Mn6 N58 69.3(2) . . ?
N30 Mn6 N32 70.31(19) . . ?
N62 Mn6 N32 78.9(2) . . ?
N61 Mn6 N32 101.0(2) . . ?
N58 Mn6 N32 126.78(19) . . ?
N30 Mn6 Cl2 86.88(15) . . ?
N62 Mn6 Cl2 88.82(15) . . ?
N61 Mn6 Cl2 132.19(15) . . ?
N58 Mn6 Cl2 104.65(15) . . ?
N32 Mn6 Cl2 117.07(14) . . ?
N3 Mn7 N25 109.3(3) . . ?
N3 Mn7 N47 110.0(2) . . ?
N25 Mn7 N47 97.0(2) . . ?
N3 Mn7 N23 100.7(3) . . ?
N25 Mn7 N23 74.1(2) . . ?
N47 Mn7 N23 149.2(3) . . ?
N3 Mn7 N1 73.1(3) . . ?
N25 Mn7 N1 163.9(2) . . ?
N47 Mn7 N1 97.0(2) . . ?
N23 Mn7 N1 89.8(2) . . ?
N3 Mn7 N45 156.3(3) . . ?
N25 Mn7 N45 93.6(3) . . ?
N47 Mn7 N45 71.5(2) . . ?
N23 Mn7 N45 79.5(3) . . ?
N1 Mn7 N45 83.2(3) . . ?
N63 Mn8 N41 104.6(2) . . ?
N63 Mn8 N19 100.0(2) . . ?
N41 Mn8 N19 111.1(2) . . ?
N63 Mn8 N21 153.1(2) . . ?
N41 Mn8 N21 102.1(2) . . ?
N19 Mn8 N21 73.6(2) . . ?
N63 Mn8 N43 99.2(2) . . ?
N41 Mn8 N43 72.9(2) . . ?
N19 Mn8 N43 158.6(2) . . ?
N21 Mn8 N43 85.0(2) . . ?
N63 Mn8 N65 72.4(2) . . ?
N41 Mn8 N65 153.4(2) . . ?
N19 Mn8 N65 95.4(2) . . ?
N21 Mn8 N65 82.0(2) . . ?
N43 Mn8 N65 81.4(2) . . ?
Mn2 Cl1 Mn3 110.59(7) . . ?
Mn2 Cl1 Mn1 123.72(7) . . ?
Mn3 Cl1 Mn1 123.91(7) . . ?
Mn4 Cl2 Mn6 114.46(6) . . ?
Mn4 Cl2 Mn5 128.47(7) . . ?
Mn6 Cl2 Mn5 115.22(7) . . ?
C4 N1 C1 115.6(8) . . ?
C4 N1 Mn7 113.4(5) . . ?
C1 N1 Mn7 130.8(7) . . ?
C2 N2 C3 116.6(9) . . ?
C5 N3 N4 103.3(7) . . ?
C5 N3 Mn7 118.0(6) . . ?
N4 N3 Mn7 138.7(5) . . ?
C6 N4 N3 105.9(6) . . ?
C6 N4 Mn1 115.7(5) . . ?
N3 N4 Mn1 138.3(5) . . ?
C5 N5 C6 101.8(7) . . ?
C7 N6 C11 121.2(7) . . ?
C7 N6 Mn1 118.0(5) . . ?
C11 N6 Mn1 119.8(5) . . ?
C12 N7 N8 105.3(6) . . ?
C12 N7 Mn1 115.6(5) . . ?
N8 N7 Mn1 134.1(5) . . ?
C13 N8 N7 105.1(6) . . ?
C13 N8 Mn5 125.0(5) . . ?
N7 N8 Mn5 128.5(4) . . ?
C12 N9 C13 101.1(5) . . ?
C14 N10 C17 116.1(7) . . ?
C16 N11 C15 115.9(7) . . ?
C18 N12 C21 117.0(6) . . ?
C18 N12 Mn3 130.4(5) . . ?
C21 N12 Mn3 112.5(5) . . ?
C20 N13 C19 116.9(7) . . ?
C22 N14 N15 104.8(5) . . ?
C22 N14 Mn3 122.4(5) . . ?
N15 N14 Mn3 131.3(4) . . ?
C23 N15 N14 106.3(5) . . ?
C23 N15 Mn4 114.1(4) . . ?
N14 N15 Mn4 135.6(4) . . ?
C22 N16 C23 100.4(5) . . ?
C28 N17 C24 119.6(6) . . ?
C28 N17 Mn4 120.2(5) . . ?
C24 N17 Mn4 119.8(4) . . ?
C29 N18 N19 104.7(5) . . ?
C29 N18 Mn4 115.4(4) . . ?
N19 N18 Mn4 139.7(4) . . ?
C30 N19 N18 107.1(5) . . ?
C30 N19 Mn8 114.1(4) . . ?
N18 N19 Mn8 136.8(4) . . ?
C29 N20 C30 101.2(6) . . ?
C34 N21 C31 116.3(6) . . ?
C34 N21 Mn8 130.7(6) . . ?
C31 N21 Mn8 112.3(4) . . ?
C33 N22 C32 115.1(8) . . ?
C35 N23 C38 118.4(8) . . ?
C35 N23 Mn7 130.2(7) . . ?
C38 N23 Mn7 110.7(5) . . ?
C37 N24 C36 117.7(10) . . ?
C39 N25 N26 105.3(6) . . ?
C39 N25 Mn7 115.5(5) . . ?
N26 N25 Mn7 137.6(5) . . ?
C40 N26 N25 106.4(6) . . ?
C40 N26 Mn2 115.6(5) . . ?
N25 N26 Mn2 137.9(5) . . ?
C39 N27 C40 102.2(6) . . ?
C45 N28 C41 119.3(6) . . ?
C45 N28 Mn2 121.1(4) . . ?
C41 N28 Mn2 119.0(5) . . ?
C46 N29 N30 105.8(5) . . ?
C46 N29 Mn2 114.9(4) . . ?
N30 N29 Mn2 135.4(4) . . ?
C47 N30 N29 106.2(5) . . ?
C47 N30 Mn6 119.7(4) . . ?
N29 N30 Mn6 132.3(4) . . ?
C46 N31 C47 101.0(5) . . ?
C48 N32 C51 116.6(6) . . ?
C48 N32 Mn6 114.2(4) . . ?
C51 N32 Mn6 128.9(5) . . ?
C49 N33 C50 117.3(7) . . ?
C52 N34 C55 115.7(9) . . ?
C52 N34 Mn1 129.5(7) . . ?
C55 N34 Mn1 113.8(5) . . ?
C53 N35 C54 118.3(9) . . ?
C56 N36 N37 105.0(6) . . ?
C56 N36 Mn1 121.4(5) . . ?
N37 N36 Mn1 133.5(4) . . ?
C57 N37 N36 106.2(6) . . ?
C57 N37 Mn5 116.2(5) . . ?
N36 N37 Mn5 135.6(4) . . ?
C56 N38 C57 101.3(6) . . ?
C58 N39 C62 120.1(6) . . ?
C58 N39 Mn5 120.6(4) . . ?
C62 N39 Mn5 119.2(4) . . ?
N41 N40 C63 105.8(5) . . ?
N41 N40 Mn5 138.5(4) . . ?
C63 N40 Mn5 115.3(4) . . ?
C64 N41 N40 106.1(5) . . ?
C64 N41 Mn8 116.9(4) . . ?
N40 N41 Mn8 136.8(4) . . ?
C63 N42 C64 102.1(6) . . ?
C65 N43 C68 116.5(7) . . ?
C65 N43 Mn8 112.1(5) . . ?
C68 N43 Mn8 130.8(6) . . ?
C67 N44 C66 116.7(8) . . ?
C69 N45 C72 114.5(9) . . ?
C69 N45 Mn7 134.9(8) . . ?
C72 N45 Mn7 110.5(5) . . ?
C70 N46 C71 115.9(11) . . ?
C73 N47 N48 105.3(6) . . ?
C73 N47 Mn7 119.8(5) . . ?
N48 N47 Mn7 134.4(4) . . ?
C74 N48 N47 105.2(6) . . ?
C74 N48 Mn3 117.3(5) . . ?
N47 N48 Mn3 136.4(4) . . ?
C74 N49 C73 100.1(6) . . ?
C79 N50 C75 120.4(6) . . ?
C79 N50 Mn3 120.9(5) . . ?
C75 N50 Mn3 118.6(5) . . ?
C80 N51 N52 104.4(5) . . ?
C80 N51 Mn3 116.0(4) . . ?
N52 N51 Mn3 134.7(4) . . ?
C81 N52 N51 106.1(5) . . ?
C81 N52 Mn4 121.9(4) . . ?
N51 N52 Mn4 131.8(4) . . ?
C81 N53 C80 100.9(5) . . ?
C82 N54 C85 115.4(6) . . ?
C82 N54 Mn4 114.3(4) . . ?
C85 N54 Mn4 130.3(5) . . ?
C83 N55 C84 116.4(8) . . ?
C89 N56 C86 116.1(6) . . ?
C89 N56 Mn2 114.3(4) . . ?
C86 N56 Mn2 129.5(5) . . ?
C88 N57 C87 115.4(6) . . ?
C91 N58 N59 106.2(5) . . ?
C91 N58 Mn6 114.3(4) . . ?
N59 N58 Mn6 135.1(4) . . ?
C90 N59 N58 105.8(5) . . ?
C90 N59 Mn2 122.4(4) . . ?
N58 N59 Mn2 131.6(4) . . ?
C90 N60 C91 101.5(5) . . ?
C92 N61 C96 120.4(6) . . ?
C92 N61 Mn6 120.2(4) . . ?
C96 N61 Mn6 119.2(4) . . ?
C97 N62 N63 105.4(5) . . ?
C97 N62 Mn6 116.8(5) . . ?
N63 N62 Mn6 136.6(4) . . ?
C98 N63 N62 105.3(5) . . ?
C98 N63 Mn8 117.4(4) . . ?
N62 N63 Mn8 136.8(4) . . ?
C97 N64 C98 101.0(6) . . ?
C99 N65 C102 117.9(7) . . ?
C99 N65 Mn8 110.0(5) . . ?
C102 N65 Mn8 131.5(6) . . ?
C101 N66 C100 115.7(8) . . ?
N1 C1 C2 119.4(10) . . ?
N1 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
N2 C2 C1 124.4(10) . . ?
N2 C2 H2 117.8 . . ?
C1 C2 H2 117.8 . . ?
N2 C3 C4 122.5(9) . . ?
N2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
N1 C4 C3 121.3(8) . . ?
N1 C4 C5 115.9(7) . . ?
C3 C4 C5 122.7(8) . . ?
N5 C5 N3 114.9(7) . . ?
N5 C5 C4 125.5(7) . . ?
N3 C5 C4 119.6(8) . . ?
N4 C6 N5 114.1(7) . . ?
N4 C6 C7 118.2(7) . . ?
N5 C6 C7 127.8(7) . . ?
N6 C7 C8 120.3(8) . . ?
N6 C7 C6 115.3(7) . . ?
C8 C7 C6 124.3(7) . . ?
C9 C8 C7 117.1(8) . . ?
C9 C8 H8 121.5 . . ?
C7 C8 H8 121.5 . . ?
C10 C9 C8 120.6(8) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.4(8) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N6 C11 C10 121.2(7) . . ?
N6 C11 C12 111.7(7) . . ?
C10 C11 C12 127.0(8) . . ?
N7 C12 N9 115.4(6) . . ?
N7 C12 C11 118.3(7) . . ?
N9 C12 C11 126.3(6) . . ?
N8 C13 N9 113.2(6) . . ?
N8 C13 C14 119.8(6) . . ?
N9 C13 C14 127.1(6) . . ?
N10 C14 C15 122.5(7) . . ?
N10 C14 C13 113.8(6) . . ?
C15 C14 C13 123.6(7) . . ?
N11 C15 C14 122.1(7) . . ?
N11 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
N11 C16 C17 122.5(8) . . ?
N11 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
N10 C17 C16 120.8(8) . . ?
N10 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N12 C18 C19 122.3(7) . . ?
N12 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
N13 C19 C18 121.2(7) . . ?
N13 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
N13 C20 C21 122.3(7) . . ?
N13 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
N12 C21 C20 120.0(7) . . ?
N12 C21 C22 116.2(6) . . ?
C20 C21 C22 123.7(6) . . ?
N14 C22 N16 115.1(6) . . ?
N14 C22 C21 118.6(6) . . ?
N16 C22 C21 125.8(6) . . ?
N15 C23 N16 113.4(6) . . ?
N15 C23 C24 119.6(6) . . ?
N16 C23 C24 127.0(6) . . ?
N17 C24 C25 121.0(7) . . ?
N17 C24 C23 112.4(6) . . ?
C25 C24 C23 126.6(7) . . ?
C24 C25 C26 119.3(8) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 120.0(7) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 116.3(7) . . ?
C28 C27 H27 121.9 . . ?
C26 C27 H27 121.9 . . ?
N17 C28 C27 123.7(7) . . ?
N17 C28 C29 111.6(6) . . ?
C27 C28 C29 124.7(7) . . ?
N20 C29 N18 114.8(6) . . ?
N20 C29 C28 125.1(6) . . ?
N18 C29 C28 120.1(6) . . ?
N19 C30 N20 112.2(6) . . ?
N19 C30 C31 121.1(6) . . ?
N20 C30 C31 126.7(6) . . ?
N21 C31 C32 122.4(7) . . ?
N21 C31 C30 114.9(6) . . ?
C32 C31 C30 122.7(7) . . ?
N22 C32 C31 122.4(8) . . ?
N22 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N22 C33 C34 123.5(8) . . ?
N22 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
N21 C34 C33 120.2(8) . . ?
N21 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
N23 C35 C36 122.0(12) . . ?
N23 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
N24 C36 C35 121.2(11) . . ?
N24 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
N24 C37 C38 120.8(11) . . ?
N24 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
N23 C38 C39 117.4(7) . . ?
N23 C38 C37 119.5(9) . . ?
C39 C38 C37 123.1(10) . . ?
N25 C39 N27 113.5(7) . . ?
N25 C39 C38 119.4(8) . . ?
N27 C39 C38 127.1(7) . . ?
N26 C40 N27 112.5(7) . . ?
N26 C40 C41 119.3(7) . . ?
N27 C40 C41 128.2(7) . . ?
N28 C41 C42 120.7(7) . . ?
N28 C41 C40 113.3(6) . . ?
C42 C41 C40 126.0(7) . . ?
C43 C42 C41 119.3(7) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 C42 120.1(8) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 118.2(8) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
N28 C45 C44 122.3(7) . . ?
N28 C45 C46 111.9(6) . . ?
C44 C45 C46 125.7(7) . . ?
N29 C46 N31 114.8(6) . . ?
N29 C46 C45 119.1(6) . . ?
N31 C46 C45 126.1(6) . . ?
N30 C47 N31 112.2(6) . . ?
N30 C47 C48 120.4(6) . . ?
N31 C47 C48 127.3(6) . . ?
N32 C48 C49 119.4(7) . . ?
N32 C48 C47 114.3(6) . . ?
C49 C48 C47 126.2(7) . . ?
N33 C49 C48 123.5(8) . . ?
N33 C49 H49 118.3 . . ?
C48 C49 H49 118.3 . . ?
N33 C50 C51 121.0(8) . . ?
N33 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 N32 122.2(8) . . ?
C50 C51 H51 118.9 . . ?
N32 C51 H51 118.9 . . ?
N34 C52 C53 121.5(11) . . ?
N34 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
N35 C53 C52 122.5(10) . . ?
N35 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
N35 C54 C55 120.3(10) . . ?
N35 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
N34 C55 C54 121.8(8) . . ?
N34 C55 C56 115.1(7) . . ?
C54 C55 C56 123.0(8) . . ?
N38 C56 N36 114.7(6) . . ?
N38 C56 C55 126.7(7) . . ?
N36 C56 C55 118.4(7) . . ?
N37 C57 N38 112.9(7) . . ?
N37 C57 C58 118.7(6) . . ?
N38 C57 C58 128.4(6) . . ?
N39 C58 C59 120.9(7) . . ?
N39 C58 C57 113.3(6) . . ?
C59 C58 C57 125.8(6) . . ?
C60 C59 C58 118.3(7) . . ?
C60 C59 H59 120.9 . . ?
C58 C59 H59 120.9 . . ?
C61 C60 C59 120.6(7) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 118.4(7) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
N39 C62 C61 121.6(6) . . ?
N39 C62 C63 113.2(6) . . ?
C61 C62 C63 125.1(6) . . ?
N42 C63 N40 112.5(6) . . ?
N42 C63 C62 128.1(6) . . ?
N40 C63 C62 119.5(6) . . ?
N41 C64 N42 113.5(6) . . ?
N41 C64 C65 122.0(6) . . ?
N42 C64 C65 124.5(7) . . ?
N43 C65 C66 121.3(7) . . ?
N43 C65 C64 115.1(6) . . ?
C66 C65 C64 123.3(7) . . ?
N44 C66 C65 122.0(9) . . ?
N44 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
N44 C67 C68 122.6(8) . . ?
N44 C67 H67 118.7 . . ?
C68 C67 H67 118.7 . . ?
N43 C68 C67 120.7(9) . . ?
N43 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
N45 C69 C70 124.7(12) . . ?
N45 C69 H69 117.6 . . ?
C70 C69 H69 117.6 . . ?
N46 C70 C69 122.6(11) . . ?
N46 C70 H70 118.7 . . ?
C69 C70 H70 118.7 . . ?
N46 C71 C72 119.1(11) . . ?
N46 C71 H71 120.5 . . ?
C72 C71 H71 120.5 . . ?
N45 C72 C71 122.8(8) . . ?
N45 C72 C73 116.6(8) . . ?
C71 C72 C73 120.6(9) . . ?
N47 C73 N49 114.8(7) . . ?
N47 C73 C72 120.7(8) . . ?
N49 C73 C72 124.4(7) . . ?
N48 C74 N49 114.4(7) . . ?
N48 C74 C75 118.9(6) . . ?
N49 C74 C75 126.6(7) . . ?
N50 C75 C76 119.2(7) . . ?
N50 C75 C74 113.3(6) . . ?
C76 C75 C74 127.4(7) . . ?
C77 C76 C75 119.2(7) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C78 C77 C76 119.5(8) . . ?
C78 C77 H77 120.3 . . ?
C76 C77 H77 120.3 . . ?
C77 C78 C79 121.0(8) . . ?
C77 C78 H78 119.5 . . ?
C79 C78 H78 119.5 . . ?
N50 C79 C78 120.3(7) . . ?
N50 C79 C80 113.4(6) . . ?
C78 C79 C80 126.4(7) . . ?
N51 C80 N53 114.2(6) . . ?
N51 C80 C79 117.0(6) . . ?
N53 C80 C79 128.7(6) . . ?
N53 C81 N52 114.3(6) . . ?
N53 C81 C82 127.7(6) . . ?
N52 C81 C82 117.9(6) . . ?
N54 C82 C83 121.4(7) . . ?
N54 C82 C81 115.6(6) . . ?
C83 C82 C81 123.0(7) . . ?
N55 C83 C82 122.6(8) . . ?
N55 C83 H83 118.7 . . ?
C82 C83 H83 118.7 . . ?
N55 C84 C85 123.0(8) . . ?
N55 C84 H84 118.5 . . ?
C85 C84 H84 118.5 . . ?
N54 C85 C84 121.2(8) . . ?
N54 C85 H85 119.4 . . ?
C84 C85 H85 119.4 . . ?
N56 C86 C87 121.2(7) . . ?
N56 C86 H86 119.4 . . ?
C87 C86 H86 119.4 . . ?
N57 C87 C86 122.3(7) . . ?
N57 C87 H87 118.8 . . ?
C86 C87 H87 118.8 . . ?
N57 C88 C89 123.1(8) . . ?
N57 C88 H88 118.4 . . ?
C89 C88 H88 118.4 . . ?
N56 C89 C88 121.7(7) . . ?
N56 C89 C90 115.2(6) . . ?
C88 C89 C90 123.1(7) . . ?
N59 C90 N60 113.8(6) . . ?
N59 C90 C89 118.8(6) . . ?
N60 C90 C89 127.4(6) . . ?
N58 C91 N60 112.7(6) . . ?
N58 C91 C92 118.9(5) . . ?
N60 C91 C92 128.4(6) . . ?
N61 C92 C93 121.2(7) . . ?
N61 C92 C91 113.4(6) . . ?
C93 C92 C91 125.5(6) . . ?
C94 C93 C92 118.6(7) . . ?
C94 C93 H93 120.7 . . ?
C92 C93 H93 120.7 . . ?
C95 C94 C93 119.5(7) . . ?
C95 C94 H94 120.2 . . ?
C93 C94 H94 120.2 . . ?
C94 C95 C96 120.1(7) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
N61 C96 C95 120.0(7) . . ?
N61 C96 C97 113.1(6) . . ?
C95 C96 C97 126.8(6) . . ?
N64 C97 N62 114.6(6) . . ?
N64 C97 C96 126.4(6) . . ?
N62 C97 C96 119.0(6) . . ?
N63 C98 N64 113.7(6) . . ?
N63 C98 C99 121.8(7) . . ?
N64 C98 C99 124.5(6) . . ?
N65 C99 C100 119.9(7) . . ?
N65 C99 C98 116.4(6) . . ?
C100 C99 C98 123.6(8) . . ?
N66 C100 C99 122.0(9) . . ?
N66 C100 H100 119.0 . . ?
C99 C100 H100 119.0 . . ?
N66 C101 C102 125.1(9) . . ?
N66 C101 H101 117.5 . . ?
C102 C101 H101 117.5 . . ?
N65 C102 C101 119.3(9) . . ?
N65 C102 H102 120.4 . . ?
C101 C102 H102 120.4 . . ?



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

































































































































































































































































































































































































































































































































































































































































































































































































































































































































































































N59 Mn2 Cl1 Mn3 -29.97(16) . . . . ?
N28 Mn2 Cl1 Mn3 173.7(2) . . . . ?
N26 Mn2 Cl1 Mn3 113.37(17) . . . . ?
N29 Mn2 Cl1 Mn3 -108.93(16) . . . . ?
N56 Mn2 Cl1 Mn3 37.01(18) . . . . ?
N59 Mn2 Cl1 Mn1 164.76(16) . . . . ?
N28 Mn2 Cl1 Mn1 8.5(2) . . . . ?
N26 Mn2 Cl1 Mn1 -51.91(18) . . . . ?
N29 Mn2 Cl1 Mn1 85.79(17) . . . . ?
N56 Mn2 Cl1 Mn1 -128.26(17) . . . . ?
N14 Mn3 Cl1 Mn2 168.40(15) . . . . ?
N48 Mn3 Cl1 Mn2 -50.23(17) . . . . ?
N50 Mn3 Cl1 Mn2 12.3(2) . . . . ?
N51 Mn3 Cl1 Mn2 88.40(16) . . . . ?
N12 Mn3 Cl1 Mn2 -126.03(16) . . . . ?
N14 Mn3 Cl1 Mn1 -26.36(16) . . . . ?
N48 Mn3 Cl1 Mn1 115.01(17) . . . . ?
N50 Mn3 Cl1 Mn1 177.5(2) . . . . ?
N51 Mn3 Cl1 Mn1 -106.36(16) . . . . ?
N12 Mn3 Cl1 Mn1 39.20(18) . . . . ?
N36 Mn1 Cl1 Mn2 -23.33(17) . . . . ?
N6 Mn1 Cl1 Mn2 -175.71(18) . . . . ?
N4 Mn1 Cl1 Mn2 119.84(19) . . . . ?
N7 Mn1 Cl1 Mn2 -106.26(18) . . . . ?
N34 Mn1 Cl1 Mn2 42.5(2) . . . . ?
N36 Mn1 Cl1 Mn3 173.34(17) . . . . ?
N6 Mn1 Cl1 Mn3 21.0(2) . . . . ?
N4 Mn1 Cl1 Mn3 -43.50(19) . . . . ?
N7 Mn1 Cl1 Mn3 90.40(18) . . . . ?
N34 Mn1 Cl1 Mn3 -120.9(2) . . . . ?
N52 Mn4 Cl2 Mn6 -30.15(16) . . . . ?
N17 Mn4 Cl2 Mn6 173.5(2) . . . . ?
N18 Mn4 Cl2 Mn6 113.58(15) . . . . ?
N15 Mn4 Cl2 Mn6 -107.76(16) . . . . ?
N54 Mn4 Cl2 Mn6 36.60(18) . . . . ?
N52 Mn4 Cl2 Mn5 166.24(17) . . . . ?
N17 Mn4 Cl2 Mn5 9.9(3) . . . . ?
N18 Mn4 Cl2 Mn5 -50.02(16) . . . . ?
N15 Mn4 Cl2 Mn5 88.64(17) . . . . ?
N54 Mn4 Cl2 Mn5 -127.00(18) . . . . ?
N30 Mn6 Cl2 Mn4 167.49(15) . . . . ?
N62 Mn6 Cl2 Mn4 -49.67(16) . . . . ?
N61 Mn6 Cl2 Mn4 12.4(2) . . . . ?
N58 Mn6 Cl2 Mn4 87.53(16) . . . . ?
N32 Mn6 Cl2 Mn4 -126.51(16) . . . . ?
N30 Mn6 Cl2 Mn5 -26.65(15) . . . . ?
N62 Mn6 Cl2 Mn5 116.19(16) . . . . ?
N61 Mn6 Cl2 Mn5 178.3(2) . . . . ?
N58 Mn6 Cl2 Mn5 -106.61(16) . . . . ?
N32 Mn6 Cl2 Mn5 39.35(17) . . . . ?
N8 Mn5 Cl2 Mn4 -20.70(17) . . . . ?
N39 Mn5 Cl2 Mn4 179.4(2) . . . . ?
N40 Mn5 Cl2 Mn4 114.19(15) . . . . ?
N37 Mn5 Cl2 Mn4 -103.11(18) . . . . ?
N8 Mn5 Cl2 Mn6 175.80(16) . . . . ?
N39 Mn5 Cl2 Mn6 15.9(2) . . . . ?
N40 Mn5 Cl2 Mn6 -49.30(14) . . . . ?
N37 Mn5 Cl2 Mn6 93.39(17) . . . . ?
N3 Mn7 N1 C4 0.7(5) . . . . ?
N25 Mn7 N1 C4 -100.6(10) . . . . ?
N47 Mn7 N1 C4 109.6(5) . . . . ?
N23 Mn7 N1 C4 -100.5(6) . . . . ?
N45 Mn7 N1 C4 180.0(6) . . . . ?
N3 Mn7 N1 C1 -173.0(8) . . . . ?
N25 Mn7 N1 C1 85.6(12) . . . . ?
N47 Mn7 N1 C1 -64.2(8) . . . . ?
N23 Mn7 N1 C1 85.7(8) . . . . ?
N45 Mn7 N1 C1 6.2(8) . . . . ?
N25 Mn7 N3 C5 163.4(5) . . . . ?
N47 Mn7 N3 C5 -91.3(6) . . . . ?
N23 Mn7 N3 C5 86.7(6) . . . . ?
N1 Mn7 N3 C5 0.1(5) . . . . ?
N45 Mn7 N3 C5 -1.7(10) . . . . ?
N25 Mn7 N3 N4 -20.5(8) . . . . ?
N47 Mn7 N3 N4 84.8(8) . . . . ?
N23 Mn7 N3 N4 -97.3(8) . . . . ?
N1 Mn7 N3 N4 176.2(8) . . . . ?
N45 Mn7 N3 N4 174.3(7) . . . . ?
C5 N3 N4 C6 1.8(8) . . . . ?
Mn7 N3 N4 C6 -174.6(6) . . . . ?
C5 N3 N4 Mn1 -175.5(6) . . . . ?
Mn7 N3 N4 Mn1 8.1(13) . . . . ?
N36 Mn1 N4 C6 -170.2(5) . . . . ?
N6 Mn1 N4 C6 9.6(5) . . . . ?
N7 Mn1 N4 C6 38.2(7) . . . . ?
N34 Mn1 N4 C6 -123.4(6) . . . . ?
Cl1 Mn1 N4 C6 128.7(5) . . . . ?
N36 Mn1 N4 N3 7.0(10) . . . . ?
N6 Mn1 N4 N3 -173.3(8) . . . . ?
N7 Mn1 N4 N3 -144.7(7) . . . . ?
N34 Mn1 N4 N3 53.7(8) . . . . ?
Cl1 Mn1 N4 N3 -54.2(8) . . . . ?
N36 Mn1 N6 C7 166.4(5) . . . . ?
N4 Mn1 N6 C7 -13.2(5) . . . . ?
N7 Mn1 N6 C7 -171.6(6) . . . . ?
N34 Mn1 N6 C7 49.0(6) . . . . ?
Cl1 Mn1 N6 C7 -84.2(5) . . . . ?
N36 Mn1 N6 C11 -2.1(9) . . . . ?
N4 Mn1 N6 C11 178.2(6) . . . . ?
N7 Mn1 N6 C11 19.8(5) . . . . ?
N34 Mn1 N6 C11 -119.6(6) . . . . ?
Cl1 Mn1 N6 C11 107.3(5) . . . . ?
N36 Mn1 N7 C12 148.9(6) . . . . ?
N6 Mn1 N7 C12 -20.7(5) . . . . ?
N4 Mn1 N7 C12 -49.7(7) . . . . ?
N34 Mn1 N7 C12 100.0(6) . . . . ?
Cl1 Mn1 N7 C12 -134.0(5) . . . . ?
N36 Mn1 N7 N8 -1.9(6) . . . . ?
N6 Mn1 N7 N8 -171.5(7) . . . . ?
N4 Mn1 N7 N8 159.5(6) . . . . ?
N34 Mn1 N7 N8 -50.8(8) . . . . ?
Cl1 Mn1 N7 N8 75.3(6) . . . . ?
C12 N7 N8 C13 -1.0(7) . . . . ?
Mn1 N7 N8 C13 151.9(5) . . . . ?
C12 N7 N8 Mn5 165.9(5) . . . . ?
Mn1 N7 N8 Mn5 -41.2(9) . . . . ?
N39 Mn5 N8 C13 -98.1(6) . . . . ?
N40 Mn5 N8 C13 19.6(7) . . . . ?
N37 Mn5 N8 C13 -148.3(6) . . . . ?
Cl2 Mn5 N8 C13 104.8(6) . . . . ?
N39 Mn5 N8 N7 97.4(6) . . . . ?
N40 Mn5 N8 N7 -144.8(5) . . . . ?
N37 Mn5 N8 N7 47.2(6) . . . . ?
Cl2 Mn5 N8 N7 -59.7(5) . . . . ?
N14 Mn3 N12 C18 -179.8(7) . . . . ?
N48 Mn3 N12 C18 22.0(6) . . . . ?
N50 Mn3 N12 C18 -47.3(6) . . . . ?
N51 Mn3 N12 C18 -115.3(6) . . . . ?
Cl1 Mn3 N12 C18 104.6(6) . . . . ?
N14 Mn3 N12 C21 -2.5(4) . . . . ?
N48 Mn3 N12 C21 -160.6(5) . . . . ?
N50 Mn3 N12 C21 130.1(5) . . . . ?
N51 Mn3 N12 C21 62.0(5) . . . . ?
Cl1 Mn3 N12 C21 -78.0(5) . . . . ?
N48 Mn3 N14 C22 40.2(7) . . . . ?
N50 Mn3 N14 C22 -74.4(6) . . . . ?
N51 Mn3 N14 C22 -124.9(5) . . . . ?
N12 Mn3 N14 C22 4.6(5) . . . . ?
Cl1 Mn3 N14 C22 128.1(5) . . . . ?
N48 Mn3 N14 N15 -155.6(5) . . . . ?
N50 Mn3 N14 N15 89.8(6) . . . . ?
N51 Mn3 N14 N15 39.3(6) . . . . ?
N12 Mn3 N14 N15 168.8(6) . . . . ?
Cl1 Mn3 N14 N15 -67.7(6) . . . . ?
C22 N14 N15 C23 0.8(7) . . . . ?
Mn3 N14 N15 C23 -165.5(4) . . . . ?
C22 N14 N15 Mn4 156.1(5) . . . . ?
Mn3 N14 N15 Mn4 -10.2(9) . . . . ?
N52 Mn4 N15 C23 120.7(5) . . . . ?
N17 Mn4 N15 C23 -18.4(4) . . . . ?
N18 Mn4 N15 C23 -46.8(6) . . . . ?
N54 Mn4 N15 C23 63.0(5) . . . . ?
Cl2 Mn4 N15 C23 -154.1(4) . . . . ?
N52 Mn4 N15 N14 -33.3(6) . . . . ?
N17 Mn4 N15 N14 -172.3(7) . . . . ?
N18 Mn4 N15 N14 159.2(5) . . . . ?
N54 Mn4 N15 N14 -91.0(6) . . . . ?
Cl2 Mn4 N15 N14 52.0(6) . . . . ?
N52 Mn4 N17 C28 134.8(5) . . . . ?
N18 Mn4 N17 C28 -10.3(5) . . . . ?
N15 Mn4 N17 C28 -170.0(6) . . . . ?
N54 Mn4 N17 C28 67.1(5) . . . . ?
Cl2 Mn4 N17 C28 -76.0(6) . . . . ?
N52 Mn4 N17 C24 -38.5(6) . . . . ?
N18 Mn4 N17 C24 176.4(6) . . . . ?
N15 Mn4 N17 C24 16.7(5) . . . . ?
N54 Mn4 N17 C24 -106.2(5) . . . . ?
Cl2 Mn4 N17 C24 110.7(5) . . . . ?
N52 Mn4 N18 C29 -124.3(5) . . . . ?
N17 Mn4 N18 C29 6.7(4) . . . . ?
N15 Mn4 N18 C29 34.8(6) . . . . ?
N54 Mn4 N18 C29 -91.0(5) . . . . ?
Cl2 Mn4 N18 C29 149.3(5) . . . . ?
N52 Mn4 N18 N19 48.5(8) . . . . ?
N17 Mn4 N18 N19 179.5(7) . . . . ?
N15 Mn4 N18 N19 -152.4(6) . . . . ?
N54 Mn4 N18 N19 81.8(6) . . . . ?
Cl2 Mn4 N18 N19 -37.9(6) . . . . ?
C29 N18 N19 C30 -0.2(7) . . . . ?
Mn4 N18 N19 C30 -173.5(5) . . . . ?
C29 N18 N19 Mn8 162.0(5) . . . . ?
Mn4 N18 N19 Mn8 -11.3(10) . . . . ?
N63 Mn8 N19 C30 136.6(5) . . . . ?
N41 Mn8 N19 C30 -113.4(5) . . . . ?
N21 Mn8 N19 C30 -16.5(5) . . . . ?
N43 Mn8 N19 C30 -16.6(9) . . . . ?
N65 Mn8 N19 C30 63.6(5) . . . . ?
N63 Mn8 N19 N18 -24.7(6) . . . . ?
N41 Mn8 N19 N18 85.3(6) . . . . ?
N21 Mn8 N19 N18 -177.8(6) . . . . ?
N43 Mn8 N19 N18 -177.8(6) . . . . ?
N65 Mn8 N19 N18 -97.7(6) . . . . ?
N63 Mn8 N21 C34 106.7(8) . . . . ?
N41 Mn8 N21 C34 -65.1(7) . . . . ?
N19 Mn8 N21 C34 -173.8(7) . . . . ?
N43 Mn8 N21 C34 6.2(7) . . . . ?
N65 Mn8 N21 C34 88.2(7) . . . . ?
N63 Mn8 N21 C31 -62.8(7) . . . . ?
N41 Mn8 N21 C31 125.4(5) . . . . ?
N19 Mn8 N21 C31 16.8(5) . . . . ?
N43 Mn8 N21 C31 -163.2(5) . . . . ?
N65 Mn8 N21 C31 -81.3(5) . . . . ?
N3 Mn7 N23 C35 -68.5(9) . . . . ?
N25 Mn7 N23 C35 -175.7(10) . . . . ?
N47 Mn7 N23 C35 107.7(10) . . . . ?
N1 Mn7 N23 C35 4.3(9) . . . . ?
N45 Mn7 N23 C35 87.4(9) . . . . ?
N3 Mn7 N23 C38 121.4(6) . . . . ?
N25 Mn7 N23 C38 14.2(6) . . . . ?
N47 Mn7 N23 C38 -62.4(8) . . . . ?
N1 Mn7 N23 C38 -165.8(6) . . . . ?
N45 Mn7 N23 C38 -82.7(6) . . . . ?
N3 Mn7 N25 C39 -110.0(6) . . . . ?
N47 Mn7 N25 C39 135.9(6) . . . . ?
N23 Mn7 N25 C39 -14.0(6) . . . . ?
N1 Mn7 N25 C39 -13.9(13) . . . . ?
N45 Mn7 N25 C39 64.0(6) . . . . ?
N3 Mn7 N25 N26 86.9(7) . . . . ?
N47 Mn7 N25 N26 -27.2(7) . . . . ?
N23 Mn7 N25 N26 -177.0(7) . . . . ?
N1 Mn7 N25 N26 -176.9(8) . . . . ?
N45 Mn7 N25 N26 -99.0(7) . . . . ?
C39 N25 N26 C40 -1.2(8) . . . . ?
Mn7 N25 N26 C40 163.0(6) . . . . ?
C39 N25 N26 Mn2 -178.1(6) . . . . ?
Mn7 N25 N26 Mn2 -14.0(11) . . . . ?
N59 Mn2 N26 C40 -120.2(5) . . . . ?
N28 Mn2 N26 C40 6.8(5) . . . . ?
N29 Mn2 N26 C40 34.0(6) . . . . ?
N56 Mn2 N26 C40 -89.9(5) . . . . ?
Cl1 Mn2 N26 C40 147.7(5) . . . . ?
N59 Mn2 N26 N25 56.6(8) . . . . ?
N28 Mn2 N26 N25 -176.5(7) . . . . ?
N29 Mn2 N26 N25 -149.3(6) . . . . ?
N56 Mn2 N26 N25 86.9(7) . . . . ?
Cl1 Mn2 N26 N25 -35.6(7) . . . . ?
N59 Mn2 N28 C45 -39.0(6) . . . . ?
N26 Mn2 N28 C45 177.6(5) . . . . ?
N29 Mn2 N28 C45 17.7(5) . . . . ?
N56 Mn2 N28 C45 -104.8(5) . . . . ?
Cl1 Mn2 N28 C45 111.0(5) . . . . ?
N59 Mn2 N28 C41 132.1(5) . . . . ?
N26 Mn2 N28 C41 -11.4(5) . . . . ?
N29 Mn2 N28 C41 -171.2(5) . . . . ?
N56 Mn2 N28 C41 66.2(5) . . . . ?
Cl1 Mn2 N28 C41 -78.0(5) . . . . ?
N59 Mn2 N29 C46 120.1(5) . . . . ?
N28 Mn2 N29 C46 -16.8(5) . . . . ?
N26 Mn2 N29 C46 -44.5(6) . . . . ?
N56 Mn2 N29 C46 63.0(5) . . . . ?
Cl1 Mn2 N29 C46 -150.9(4) . . . . ?
N59 Mn2 N29 N30 -34.0(6) . . . . ?
N28 Mn2 N29 N30 -170.9(6) . . . . ?
N26 Mn2 N29 N30 161.4(5) . . . . ?
N56 Mn2 N29 N30 -91.1(6) . . . . ?
Cl1 Mn2 N29 N30 55.0(6) . . . . ?
C46 N29 N30 C47 0.9(7) . . . . ?
Mn2 N29 N30 C47 156.6(5) . . . . ?
C46 N29 N30 Mn6 -163.2(5) . . . . ?
Mn2 N29 N30 Mn6 -7.5(9) . . . . ?
N62 Mn6 N30 C47 44.9(6) . . . . ?
N61 Mn6 N30 C47 -77.4(5) . . . . ?
N58 Mn6 N30 C47 -125.8(5) . . . . ?
N32 Mn6 N30 C47 8.6(4) . . . . ?
Cl2 Mn6 N30 C47 128.8(4) . . . . ?
N62 Mn6 N30 N29 -152.8(5) . . . . ?
N61 Mn6 N30 N29 85.0(6) . . . . ?
N58 Mn6 N30 N29 36.5(5) . . . . ?
N32 Mn6 N30 N29 170.9(6) . . . . ?
Cl2 Mn6 N30 N29 -68.8(5) . . . . ?
N30 Mn6 N32 C48 -4.8(4) . . . . ?
N62 Mn6 N32 C48 -163.3(5) . . . . ?
N61 Mn6 N32 C48 129.3(4) . . . . ?
N58 Mn6 N32 C48 57.0(5) . . . . ?
Cl2 Mn6 N32 C48 -80.4(4) . . . . ?
N30 Mn6 N32 C51 -178.5(6) . . . . ?
N62 Mn6 N32 C51 23.0(6) . . . . ?
N61 Mn6 N32 C51 -44.4(6) . . . . ?
N58 Mn6 N32 C51 -116.7(6) . . . . ?
Cl2 Mn6 N32 C51 105.8(6) . . . . ?
N36 Mn1 N34 C52 -173.2(9) . . . . ?
N6 Mn1 N34 C52 -20.0(9) . . . . ?
N4 Mn1 N34 C52 37.9(8) . . . . ?
N7 Mn1 N34 C52 -120.6(8) . . . . ?
Cl1 Mn1 N34 C52 116.1(8) . . . . ?
N36 Mn1 N34 C55 -5.6(5) . . . . ?
N6 Mn1 N34 C55 147.6(5) . . . . ?
N4 Mn1 N34 C55 -154.5(6) . . . . ?
N7 Mn1 N34 C55 47.0(7) . . . . ?
Cl1 Mn1 N34 C55 -76.3(6) . . . . ?
N6 Mn1 N36 C56 -127.2(6) . . . . ?
N4 Mn1 N36 C56 52.3(7) . . . . ?
N7 Mn1 N36 C56 -147.7(6) . . . . ?
N34 Mn1 N36 C56 2.9(5) . . . . ?
Cl1 Mn1 N36 C56 114.7(5) . . . . ?
N6 Mn1 N36 N37 48.3(9) . . . . ?
N4 Mn1 N36 N37 -132.2(6) . . . . ?
N7 Mn1 N36 N37 27.8(6) . . . . ?
N34 Mn1 N36 N37 178.3(7) . . . . ?
Cl1 Mn1 N36 N37 -69.8(6) . . . . ?
C56 N36 N37 C57 0.7(7) . . . . ?
Mn1 N36 N37 C57 -175.3(5) . . . . ?
C56 N36 N37 Mn5 163.3(5) . . . . ?
Mn1 N36 N37 Mn5 -12.7(10) . . . . ?
N8 Mn5 N37 C57 137.8(5) . . . . ?
N39 Mn5 N37 C57 -9.4(5) . . . . ?
N40 Mn5 N37 C57 -28.8(7) . . . . ?
Cl2 Mn5 N37 C57 -138.0(5) . . . . ?
N8 Mn5 N37 N36 -23.5(7) . . . . ?
N39 Mn5 N37 N36 -170.8(7) . . . . ?
N40 Mn5 N37 N36 169.9(6) . . . . ?
Cl2 Mn5 N37 N36 60.6(7) . . . . ?
N8 Mn5 N39 C58 -47.1(6) . . . . ?
N40 Mn5 N39 C58 174.3(5) . . . . ?
N37 Mn5 N39 C58 7.2(5) . . . . ?
Cl2 Mn5 N39 C58 101.8(5) . . . . ?
N8 Mn5 N39 C62 131.2(5) . . . . ?
N40 Mn5 N39 C62 -7.4(4) . . . . ?
N37 Mn5 N39 C62 -174.5(5) . . . . ?
Cl2 Mn5 N39 C62 -79.9(5) . . . . ?
N8 Mn5 N40 N41 37.1(7) . . . . ?
N39 Mn5 N40 N41 179.1(6) . . . . ?
N37 Mn5 N40 N41 -161.8(5) . . . . ?
Cl2 Mn5 N40 N41 -46.7(6) . . . . ?
N8 Mn5 N40 C63 -134.9(4) . . . . ?
N39 Mn5 N40 C63 7.1(4) . . . . ?
N37 Mn5 N40 C63 26.2(6) . . . . ?
Cl2 Mn5 N40 C63 141.2(4) . . . . ?
C63 N40 N41 C64 1.0(6) . . . . ?
Mn5 N40 N41 C64 -171.5(5) . . . . ?
C63 N40 N41 Mn8 174.6(5) . . . . ?
Mn5 N40 N41 Mn8 2.1(10) . . . . ?
N63 Mn8 N41 C64 -102.4(5) . . . . ?
N19 Mn8 N41 C64 150.6(5) . . . . ?
N21 Mn8 N41 C64 73.7(5) . . . . ?
N43 Mn8 N41 C64 -7.1(5) . . . . ?
N65 Mn8 N41 C64 -22.7(8) . . . . ?
N63 Mn8 N41 N40 84.5(6) . . . . ?
N19 Mn8 N41 N40 -22.5(6) . . . . ?
N21 Mn8 N41 N40 -99.4(6) . . . . ?
N43 Mn8 N41 N40 179.8(6) . . . . ?
N65 Mn8 N41 N40 164.2(5) . . . . ?
N63 Mn8 N43 C65 111.7(5) . . . . ?
N41 Mn8 N43 C65 9.2(5) . . . . ?
N19 Mn8 N43 C65 -95.0(7) . . . . ?
N21 Mn8 N43 C65 -95.1(5) . . . . ?
N65 Mn8 N43 C65 -177.8(6) . . . . ?
N63 Mn8 N43 C68 -77.7(8) . . . . ?
N41 Mn8 N43 C68 179.8(8) . . . . ?
N19 Mn8 N43 C68 75.5(10) . . . . ?
N21 Mn8 N43 C68 75.5(8) . . . . ?
N65 Mn8 N43 C68 -7.2(8) . . . . ?
N3 Mn7 N45 C69 84.7(13) . . . . ?
N25 Mn7 N45 C69 -81.3(11) . . . . ?
N47 Mn7 N45 C69 -177.4(11) . . . . ?
N23 Mn7 N45 C69 -8.2(11) . . . . ?
N1 Mn7 N45 C69 82.9(11) . . . . ?
N3 Mn7 N45 C72 -91.1(9) . . . . ?
N25 Mn7 N45 C72 103.0(6) . . . . ?
N47 Mn7 N45 C72 6.8(6) . . . . ?
N23 Mn7 N45 C72 176.0(6) . . . . ?
N1 Mn7 N45 C72 -92.9(6) . . . . ?
N3 Mn7 N47 C73 146.6(6) . . . . ?
N25 Mn7 N47 C73 -99.9(6) . . . . ?
N23 Mn7 N47 C73 -29.4(8) . . . . ?
N1 Mn7 N47 C73 72.0(6) . . . . ?
N45 Mn7 N47 C73 -8.4(6) . . . . ?
N3 Mn7 N47 N48 -23.6(7) . . . . ?
N25 Mn7 N47 N48 90.0(6) . . . . ?
N23 Mn7 N47 N48 160.4(6) . . . . ?
N1 Mn7 N47 N48 -98.1(6) . . . . ?
N45 Mn7 N47 N48 -178.5(7) . . . . ?
C73 N47 N48 C74 -3.2(7) . . . . ?
Mn7 N47 N48 C74 168.0(5) . . . . ?
C73 N47 N48 Mn3 -170.6(6) . . . . ?
Mn7 N47 N48 Mn3 0.6(10) . . . . ?
N14 Mn3 N48 C74 -127.3(5) . . . . ?
N50 Mn3 N48 C74 6.8(5) . . . . ?
N51 Mn3 N48 C74 31.3(7) . . . . ?
N12 Mn3 N48 C74 -93.2(5) . . . . ?
Cl1 Mn3 N48 C74 145.4(5) . . . . ?
N14 Mn3 N48 N47 39.0(8) . . . . ?
N50 Mn3 N48 N47 173.1(7) . . . . ?
N51 Mn3 N48 N47 -162.5(6) . . . . ?
N12 Mn3 N48 N47 73.1(6) . . . . ?
Cl1 Mn3 N48 N47 -48.3(6) . . . . ?
N14 Mn3 N50 C79 -40.7(6) . . . . ?
N48 Mn3 N50 C79 176.3(6) . . . . ?
N51 Mn3 N50 C79 14.2(5) . . . . ?
N12 Mn3 N50 C79 -108.5(5) . . . . ?
Cl1 Mn3 N50 C79 106.6(5) . . . . ?
N14 Mn3 N50 C75 135.4(5) . . . . ?
N48 Mn3 N50 C75 -7.7(5) . . . . ?
N51 Mn3 N50 C75 -169.8(6) . . . . ?
N12 Mn3 N50 C75 67.5(5) . . . . ?
Cl1 Mn3 N50 C75 -77.4(6) . . . . ?
N14 Mn3 N51 C80 124.1(5) . . . . ?
N48 Mn3 N51 C80 -42.5(6) . . . . ?
N50 Mn3 N51 C80 -17.7(4) . . . . ?
N12 Mn3 N51 C80 64.8(5) . . . . ?
Cl1 Mn3 N51 C80 -150.3(4) . . . . ?
N14 Mn3 N51 N52 -26.9(6) . . . . ?
N48 Mn3 N51 N52 166.5(5) . . . . ?
N50 Mn3 N51 N52 -168.6(7) . . . . ?
N12 Mn3 N51 N52 -86.1(6) . . . . ?
Cl1 Mn3 N51 N52 58.7(6) . . . . ?
C80 N51 N52 C81 1.8(7) . . . . ?
Mn3 N51 N52 C81 155.0(5) . . . . ?
C80 N51 N52 Mn4 -173.5(5) . . . . ?
Mn3 N51 N52 Mn4 -20.2(9) . . . . ?
N17 Mn4 N52 C81 -77.0(6) . . . . ?
N18 Mn4 N52 C81 36.8(7) . . . . ?
N15 Mn4 N52 C81 -128.7(5) . . . . ?
N54 Mn4 N52 C81 1.8(5) . . . . ?
Cl2 Mn4 N52 C81 123.0(5) . . . . ?
N17 Mn4 N52 N51 97.7(6) . . . . ?
N18 Mn4 N52 N51 -148.6(5) . . . . ?
N15 Mn4 N52 N51 46.0(6) . . . . ?
N54 Mn4 N52 N51 176.4(6) . . . . ?
Cl2 Mn4 N52 N51 -62.3(6) . . . . ?
N52 Mn4 N54 C82 -1.2(5) . . . . ?
N17 Mn4 N54 C82 128.6(5) . . . . ?
N18 Mn4 N54 C82 -161.0(5) . . . . ?
N15 Mn4 N54 C82 60.4(5) . . . . ?
Cl2 Mn4 N54 C82 -78.6(5) . . . . ?
N52 Mn4 N54 C85 -179.6(7) . . . . ?
N17 Mn4 N54 C85 -49.8(6) . . . . ?
N18 Mn4 N54 C85 20.6(6) . . . . ?
N15 Mn4 N54 C85 -118.0(6) . . . . ?
Cl2 Mn4 N54 C85 103.0(6) . . . . ?
N59 Mn2 N56 C89 0.3(5) . . . . ?
N28 Mn2 N56 C89 128.8(5) . . . . ?
N26 Mn2 N56 C89 -160.8(5) . . . . ?
N29 Mn2 N56 C89 62.1(6) . . . . ?
Cl1 Mn2 N56 C89 -79.3(5) . . . . ?
N59 Mn2 N56 C86 178.7(7) . . . . ?
N28 Mn2 N56 C86 -52.8(6) . . . . ?
N26 Mn2 N56 C86 17.5(6) . . . . ?
N29 Mn2 N56 C86 -119.6(6) . . . . ?
Cl1 Mn2 N56 C86 99.1(6) . . . . ?
N30 Mn6 N58 C91 128.3(5) . . . . ?
N62 Mn6 N58 C91 -43.6(6) . . . . ?
N61 Mn6 N58 C91 -17.3(4) . . . . ?
N32 Mn6 N58 C91 71.2(5) . . . . ?
Cl2 Mn6 N58 C91 -147.3(4) . . . . ?
N30 Mn6 N58 N59 -24.1(6) . . . . ?
N62 Mn6 N58 N59 164.0(5) . . . . ?
N61 Mn6 N58 N59 -169.6(6) . . . . ?
N32 Mn6 N58 N59 -81.2(6) . . . . ?
Cl2 Mn6 N58 N59 60.3(6) . . . . ?
C91 N58 N59 C90 -0.8(7) . . . . ?
Mn6 N58 N59 C90 153.1(5) . . . . ?
C91 N58 N59 Mn2 -176.1(5) . . . . ?
Mn6 N58 N59 Mn2 -22.2(9) . . . . ?
N28 Mn2 N59 C90 -75.7(6) . . . . ?
N26 Mn2 N59 C90 33.6(7) . . . . ?
N29 Mn2 N59 C90 -128.3(5) . . . . ?
N56 Mn2 N59 C90 1.6(5) . . . . ?
Cl1 Mn2 N59 C90 124.5(5) . . . . ?
N28 Mn2 N59 N58 99.0(6) . . . . ?
N26 Mn2 N59 N58 -151.8(5) . . . . ?
N29 Mn2 N59 N58 46.4(5) . . . . ?
N56 Mn2 N59 N58 176.2(6) . . . . ?
Cl1 Mn2 N59 N58 -60.9(5) . . . . ?
N30 Mn6 N61 C92 -38.0(6) . . . . ?
N62 Mn6 N61 C92 175.0(6) . . . . ?
N58 Mn6 N61 C92 14.2(5) . . . . ?
N32 Mn6 N61 C92 -111.2(5) . . . . ?
Cl2 Mn6 N61 C92 105.4(5) . . . . ?
N30 Mn6 N61 C96 137.4(5) . . . . ?
N62 Mn6 N61 C96 -9.6(5) . . . . ?
N58 Mn6 N61 C96 -170.4(6) . . . . ?
N32 Mn6 N61 C96 64.3(5) . . . . ?
Cl2 Mn6 N61 C96 -79.1(5) . . . . ?
N30 Mn6 N62 C97 -131.3(5) . . . . ?
N61 Mn6 N62 C97 9.3(5) . . . . ?
N58 Mn6 N62 C97 35.4(6) . . . . ?
N32 Mn6 N62 C97 -96.7(5) . . . . ?
Cl2 Mn6 N62 C97 145.4(5) . . . . ?
N30 Mn6 N62 N63 34.4(8) . . . . ?
N61 Mn6 N62 N63 175.0(6) . . . . ?
N58 Mn6 N62 N63 -158.9(5) . . . . ?
N32 Mn6 N62 N63 69.0(6) . . . . ?
Cl2 Mn6 N62 N63 -48.9(6) . . . . ?
C97 N62 N63 C98 -2.3(7) . . . . ?
Mn6 N62 N63 C98 -169.1(5) . . . . ?
C97 N62 N63 Mn8 168.9(5) . . . . ?
Mn6 N62 N63 Mn8 2.1(10) . . . . ?
N41 Mn8 N63 C98 141.9(5) . . . . ?
N19 Mn8 N63 C98 -103.1(5) . . . . ?
N21 Mn8 N63 C98 -29.8(8) . . . . ?
N43 Mn8 N63 C98 67.3(5) . . . . ?
N65 Mn8 N63 C98 -10.6(5) . . . . ?
N41 Mn8 N63 N62 -28.5(6) . . . . ?
N19 Mn8 N63 N62 86.5(6) . . . . ?
N21 Mn8 N63 N62 159.8(5) . . . . ?
N43 Mn8 N63 N62 -103.1(6) . . . . ?
N65 Mn8 N63 N62 179.0(6) . . . . ?
N63 Mn8 N65 C99 12.1(5) . . . . ?
N41 Mn8 N65 C99 -75.5(7) . . . . ?
N19 Mn8 N65 C99 110.8(5) . . . . ?
N21 Mn8 N65 C99 -176.6(5) . . . . ?
N43 Mn8 N65 C99 -90.5(5) . . . . ?
N63 Mn8 N65 C102 -176.8(8) . . . . ?
N41 Mn8 N65 C102 95.7(8) . . . . ?
N19 Mn8 N65 C102 -78.0(7) . . . . ?
N21 Mn8 N65 C102 -5.5(7) . . . . ?
N43 Mn8 N65 C102 80.6(7) . . . . ?
C4 N1 C1 C2 4.4(13) . . . . ?
Mn7 N1 C1 C2 178.0(7) . . . . ?
C3 N2 C2 C1 2.4(16) . . . . ?
N1 C1 C2 N2 -3.9(17) . . . . ?
C2 N2 C3 C4 -1.9(14) . . . . ?
C1 N1 C4 C3 -3.9(12) . . . . ?
Mn7 N1 C4 C3 -178.7(6) . . . . ?
C1 N1 C4 C5 173.4(7) . . . . ?
Mn7 N1 C4 C5 -1.4(8) . . . . ?
N2 C3 C4 N1 2.8(13) . . . . ?
N2 C3 C4 C5 -174.3(8) . . . . ?
C6 N5 C5 N3 -1.7(8) . . . . ?
C6 N5 C5 C4 176.4(7) . . . . ?
N4 N3 C5 N5 -0.1(8) . . . . ?
Mn7 N3 C5 N5 177.3(5) . . . . ?
N4 N3 C5 C4 -178.3(6) . . . . ?
Mn7 N3 C5 C4 -0.9(9) . . . . ?
N1 C4 C5 N5 -176.4(7) . . . . ?
C3 C4 C5 N5 0.9(12) . . . . ?
N1 C4 C5 N3 1.6(10) . . . . ?
C3 C4 C5 N3 178.9(7) . . . . ?
N3 N4 C6 N5 -3.2(9) . . . . ?
Mn1 N4 C6 N5 174.8(5) . . . . ?
N3 N4 C6 C7 176.2(6) . . . . ?
Mn1 N4 C6 C7 -5.8(9) . . . . ?
C5 N5 C6 N4 3.0(8) . . . . ?
C5 N5 C6 C7 -176.3(7) . . . . ?
C11 N6 C7 C8 -1.1(11) . . . . ?
Mn1 N6 C7 C8 -169.5(5) . . . . ?
C11 N6 C7 C6 -176.7(7) . . . . ?
Mn1 N6 C7 C6 14.9(8) . . . . ?
N4 C6 C7 N6 -5.9(10) . . . . ?
N5 C6 C7 N6 173.4(7) . . . . ?
N4 C6 C7 C8 178.7(7) . . . . ?
N5 C6 C7 C8 -2.0(12) . . . . ?
N6 C7 C8 C9 4.2(11) . . . . ?
C6 C7 C8 C9 179.4(7) . . . . ?
C7 C8 C9 C10 -5.2(13) . . . . ?
C8 C9 C10 C11 3.0(13) . . . . ?
C7 N6 C11 C10 -1.3(11) . . . . ?
Mn1 N6 C11 C10 166.9(6) . . . . ?
C7 N6 C11 C12 175.3(6) . . . . ?
Mn1 N6 C11 C12 -16.5(8) . . . . ?
C9 C10 C11 N6 0.3(12) . . . . ?
C9 C10 C11 C12 -175.7(8) . . . . ?
N8 N7 C12 N9 1.0(8) . . . . ?
Mn1 N7 C12 N9 -157.7(5) . . . . ?
N8 N7 C12 C11 179.2(6) . . . . ?
Mn1 N7 C12 C11 20.5(8) . . . . ?
C13 N9 C12 N7 -0.6(8) . . . . ?
C13 N9 C12 C11 -178.6(7) . . . . ?
N6 C11 C12 N7 -3.4(10) . . . . ?
C10 C11 C12 N7 173.0(8) . . . . ?
N6 C11 C12 N9 174.5(7) . . . . ?
C10 C11 C12 N9 -9.1(13) . . . . ?
N7 N8 C13 N9 0.7(8) . . . . ?
Mn5 N8 C13 N9 -166.8(5) . . . . ?
N7 N8 C13 C14 -178.3(6) . . . . ?
Mn5 N8 C13 C14 14.2(9) . . . . ?
C12 N9 C13 N8 -0.1(8) . . . . ?
C12 N9 C13 C14 178.8(7) . . . . ?
C17 N10 C14 C15 0.9(10) . . . . ?
C17 N10 C14 C13 -178.9(6) . . . . ?
N8 C13 C14 N10 0.5(9) . . . . ?
N9 C13 C14 N10 -178.3(6) . . . . ?
N8 C13 C14 C15 -179.3(7) . . . . ?
N9 C13 C14 C15 1.9(11) . . . . ?
C16 N11 C15 C14 -2.0(11) . . . . ?
N10 C14 C15 N11 1.6(11) . . . . ?
C13 C14 C15 N11 -178.6(7) . . . . ?
C15 N11 C16 C17 0.1(12) . . . . ?
C14 N10 C17 C16 -2.8(11) . . . . ?
N11 C16 C17 N10 2.5(13) . . . . ?
C21 N12 C18 C19 -3.8(11) . . . . ?
Mn3 N12 C18 C19 173.4(6) . . . . ?
C20 N13 C19 C18 -3.4(12) . . . . ?
N12 C18 C19 N13 5.7(12) . . . . ?
C19 N13 C20 C21 -0.3(12) . . . . ?
C18 N12 C21 C20 0.1(10) . . . . ?
Mn3 N12 C21 C20 -177.6(5) . . . . ?
C18 N12 C21 C22 178.3(6) . . . . ?
Mn3 N12 C21 C22 0.5(7) . . . . ?
N13 C20 C21 N12 2.0(11) . . . . ?
N13 C20 C21 C22 -176.0(7) . . . . ?
N15 N14 C22 N16 -1.9(7) . . . . ?
Mn3 N14 C22 N16 165.9(4) . . . . ?
N15 N14 C22 C21 -173.9(6) . . . . ?
Mn3 N14 C22 C21 -6.2(8) . . . . ?
C23 N16 C22 N14 2.1(7) . . . . ?
C23 N16 C22 C21 173.5(6) . . . . ?
N12 C21 C22 N14 3.3(9) . . . . ?
C20 C21 C22 N14 -178.7(6) . . . . ?
N12 C21 C22 N16 -167.8(6) . . . . ?
C20 C21 C22 N16 10.2(11) . . . . ?
N14 N15 C23 N16 0.5(7) . . . . ?
Mn4 N15 C23 N16 -160.8(4) . . . . ?
N14 N15 C23 C24 -179.0(6) . . . . ?
Mn4 N15 C23 C24 19.6(8) . . . . ?
C22 N16 C23 N15 -1.6(7) . . . . ?
C22 N16 C23 C24 178.0(7) . . . . ?
C28 N17 C24 C25 -4.1(11) . . . . ?
Mn4 N17 C24 C25 169.2(6) . . . . ?
C28 N17 C24 C23 174.0(6) . . . . ?
Mn4 N17 C24 C23 -12.7(8) . . . . ?
N15 C23 C24 N17 -5.4(9) . . . . ?
N16 C23 C24 N17 175.1(6) . . . . ?
N15 C23 C24 C25 172.6(7) . . . . ?
N16 C23 C24 C25 -6.9(12) . . . . ?
N17 C24 C25 C26 3.8(12) . . . . ?
C23 C24 C25 C26 -174.1(8) . . . . ?
C24 C25 C26 C27 -2.0(14) . . . . ?
C25 C26 C27 C28 0.8(13) . . . . ?
C24 N17 C28 C27 2.9(11) . . . . ?
Mn4 N17 C28 C27 -170.4(6) . . . . ?
C24 N17 C28 C29 -175.1(6) . . . . ?
Mn4 N17 C28 C29 11.6(8) . . . . ?
C26 C27 C28 N17 -1.2(12) . . . . ?
C26 C27 C28 C29 176.5(8) . . . . ?
C30 N20 C29 N18 0.5(8) . . . . ?
C30 N20 C29 C28 178.8(7) . . . . ?
N19 N18 C29 N20 -0.2(8) . . . . ?
Mn4 N18 C29 N20 175.0(5) . . . . ?
N19 N18 C29 C28 -178.6(6) . . . . ?
Mn4 N18 C29 C28 -3.4(8) . . . . ?
N17 C28 C29 N20 176.7(7) . . . . ?
C27 C28 C29 N20 -1.3(12) . . . . ?
N17 C28 C29 N18 -5.1(9) . . . . ?
C27 C28 C29 N18 176.9(7) . . . . ?
N18 N19 C30 N20 0.5(8) . . . . ?
Mn8 N19 C30 N20 -166.2(5) . . . . ?
N18 N19 C30 C31 -177.7(6) . . . . ?
Mn8 N19 C30 C31 15.6(8) . . . . ?
C29 N20 C30 N19 -0.6(8) . . . . ?
C29 N20 C30 C31 177.5(7) . . . . ?
C34 N21 C31 C32 -3.4(11) . . . . ?
Mn8 N21 C31 C32 167.7(7) . . . . ?
C34 N21 C31 C30 174.4(7) . . . . ?
Mn8 N21 C31 C30 -14.5(8) . . . . ?
N19 C30 C31 N21 0.1(10) . . . . ?
N20 C30 C31 N21 -177.9(7) . . . . ?
N19 C30 C31 C32 177.9(8) . . . . ?
N20 C30 C31 C32 -0.1(13) . . . . ?
C33 N22 C32 C31 -0.3(16) . . . . ?
N21 C31 C32 N22 3.4(15) . . . . ?
C30 C31 C32 N22 -174.3(9) . . . . ?
C32 N22 C33 C34 -2.6(16) . . . . ?
C31 N21 C34 C33 0.6(12) . . . . ?
Mn8 N21 C34 C33 -168.5(7) . . . . ?
N22 C33 C34 N21 2.5(16) . . . . ?
C38 N23 C35 C36 1.9(19) . . . . ?
Mn7 N23 C35 C36 -167.6(12) . . . . ?
C37 N24 C36 C35 6(3) . . . . ?
N23 C35 C36 N24 -4(3) . . . . ?
C36 N24 C37 C38 -6(2) . . . . ?
C35 N23 C38 C39 175.7(9) . . . . ?
Mn7 N23 C38 C39 -13.0(10) . . . . ?
C35 N23 C38 C37 -1.8(15) . . . . ?
Mn7 N23 C38 C37 169.6(8) . . . . ?
N24 C37 C38 N23 4.0(19) . . . . ?
N24 C37 C38 C39 -173.3(12) . . . . ?
N26 N25 C39 N27 1.7(9) . . . . ?
Mn7 N25 C39 N27 -166.6(5) . . . . ?
N26 N25 C39 C38 -179.3(7) . . . . ?
Mn7 N25 C39 C38 12.5(10) . . . . ?
C40 N27 C39 N25 -1.4(9) . . . . ?
C40 N27 C39 C38 179.6(8) . . . . ?
N23 C38 C39 N25 1.3(13) . . . . ?
C37 C38 C39 N25 178.6(10) . . . . ?
N23 C38 C39 N27 -179.8(8) . . . . ?
C37 C38 C39 N27 -2.5(16) . . . . ?
N25 N26 C40 N27 0.4(8) . . . . ?
Mn2 N26 C40 N27 178.1(5) . . . . ?
N25 N26 C40 C41 -180.0(6) . . . . ?
Mn2 N26 C40 C41 -2.2(8) . . . . ?
C39 N27 C40 N26 0.6(8) . . . . ?
C39 N27 C40 C41 -179.0(7) . . . . ?
C45 N28 C41 C42 4.1(10) . . . . ?
Mn2 N28 C41 C42 -167.1(6) . . . . ?
C45 N28 C41 C40 -174.9(6) . . . . ?
Mn2 N28 C41 C40 13.9(7) . . . . ?
N26 C40 C41 N28 -7.4(9) . . . . ?
N27 C40 C41 N28 172.1(7) . . . . ?
N26 C40 C41 C42 173.6(7) . . . . ?
N27 C40 C41 C42 -6.8(12) . . . . ?
N28 C41 C42 C43 -2.9(12) . . . . ?
C40 C41 C42 C43 176.0(7) . . . . ?
C41 C42 C43 C44 -0.3(12) . . . . ?
C42 C43 C44 C45 2.2(12) . . . . ?
C41 N28 C45 C44 -2.1(10) . . . . ?
Mn2 N28 C45 C44 168.9(5) . . . . ?
C41 N28 C45 C46 173.4(6) . . . . ?
Mn2 N28 C45 C46 -15.5(7) . . . . ?
C43 C44 C45 N28 -1.0(11) . . . . ?
C43 C44 C45 C46 -175.9(7) . . . . ?
N30 N29 C46 N31 -1.7(8) . . . . ?
Mn2 N29 C46 N31 -163.2(4) . . . . ?
N30 N29 C46 C45 177.4(6) . . . . ?
Mn2 N29 C46 C45 16.0(8) . . . . ?
C47 N31 C46 N29 1.7(7) . . . . ?
C47 N31 C46 C45 -177.4(6) . . . . ?
N28 C45 C46 N29 -1.2(9) . . . . ?
C44 C45 C46 N29 174.2(7) . . . . ?
N28 C45 C46 N31 177.8(6) . . . . ?
C44 C45 C46 N31 -6.8(11) . . . . ?
N29 N30 C47 N31 0.1(7) . . . . ?
Mn6 N30 C47 N31 166.6(4) . . . . ?
N29 N30 C47 C48 -178.6(5) . . . . ?
Mn6 N30 C47 C48 -12.1(8) . . . . ?
C46 N31 C47 N30 -1.1(7) . . . . ?
C46 N31 C47 C48 177.6(6) . . . . ?
C51 N32 C48 C49 -1.7(9) . . . . ?
Mn6 N32 C48 C49 -176.2(5) . . . . ?
C51 N32 C48 C47 175.3(6) . . . . ?
Mn6 N32 C48 C47 0.7(7) . . . . ?
N30 C47 C48 N32 6.9(9) . . . . ?
N31 C47 C48 N32 -171.6(6) . . . . ?
N30 C47 C48 C49 -176.4(7) . . . . ?
N31 C47 C48 C49 5.1(11) . . . . ?
C50 N33 C49 C48 -2.5(13) . . . . ?
N32 C48 C49 N33 2.1(12) . . . . ?
C47 C48 C49 N33 -174.5(7) . . . . ?
C49 N33 C50 C51 2.6(13) . . . . ?
N33 C50 C51 N32 -2.5(13) . . . . ?
C48 N32 C51 C50 1.9(11) . . . . ?
Mn6 N32 C51 C50 175.5(6) . . . . ?
C55 N34 C52 C53 -0.8(15) . . . . ?
Mn1 N34 C52 C53 166.6(9) . . . . ?
C54 N35 C53 C52 2(2) . . . . ?
N34 C52 C53 N35 0(2) . . . . ?
C53 N35 C54 C55 -2.6(17) . . . . ?
C52 N34 C55 C54 -0.2(12) . . . . ?
Mn1 N34 C55 C54 -169.6(7) . . . . ?
C52 N34 C55 C56 176.6(7) . . . . ?
Mn1 N34 C55 C56 7.2(8) . . . . ?
N35 C54 C55 N34 1.9(14) . . . . ?
N35 C54 C55 C56 -174.6(9) . . . . ?
C57 N38 C56 N36 1.4(8) . . . . ?
C57 N38 C56 C55 176.4(7) . . . . ?
N37 N36 C56 N38 -1.3(8) . . . . ?
Mn1 N36 C56 N38 175.3(4) . . . . ?
N37 N36 C56 C55 -176.8(6) . . . . ?
Mn1 N36 C56 C55 -0.2(8) . . . . ?
N34 C55 C56 N38 180.0(7) . . . . ?
C54 C55 C56 N38 -3.3(12) . . . . ?
N34 C55 C56 N36 -5.2(10) . . . . ?
C54 C55 C56 N36 171.5(8) . . . . ?
N36 N37 C57 N38 0.1(8) . . . . ?
Mn5 N37 C57 N38 -166.4(4) . . . . ?
N36 N37 C57 C58 177.8(6) . . . . ?
Mn5 N37 C57 C58 11.3(8) . . . . ?
C56 N38 C57 N37 -0.9(8) . . . . ?
C56 N38 C57 C58 -178.3(7) . . . . ?
C62 N39 C58 C59 -2.5(9) . . . . ?
Mn5 N39 C58 C59 175.8(5) . . . . ?
C62 N39 C58 C57 177.7(6) . . . . ?
Mn5 N39 C58 C57 -4.1(7) . . . . ?
N37 C57 C58 N39 -5.0(9) . . . . ?
N38 C57 C58 N39 172.3(6) . . . . ?
N37 C57 C58 C59 175.2(7) . . . . ?
N38 C57 C58 C59 -7.5(12) . . . . ?
N39 C58 C59 C60 1.1(10) . . . . ?
C57 C58 C59 C60 -179.1(7) . . . . ?
C58 C59 C60 C61 1.2(11) . . . . ?
C59 C60 C61 C62 -1.9(11) . . . . ?
C58 N39 C62 C61 1.8(9) . . . . ?
Mn5 N39 C62 C61 -176.5(5) . . . . ?
C58 N39 C62 C63 -175.2(6) . . . . ?
Mn5 N39 C62 C63 6.5(7) . . . . ?
C60 C61 C62 N39 0.4(10) . . . . ?
C60 C61 C62 C63 177.0(7) . . . . ?
C64 N42 C63 N40 1.8(7) . . . . ?
C64 N42 C63 C62 -179.0(6) . . . . ?
N41 N40 C63 N42 -1.9(7) . . . . ?
Mn5 N40 C63 N42 172.7(4) . . . . ?
N41 N40 C63 C62 178.9(5) . . . . ?
Mn5 N40 C63 C62 -6.6(7) . . . . ?
N39 C62 C63 N42 -178.9(6) . . . . ?
C61 C62 C63 N42 4.2(11) . . . . ?
N39 C62 C63 N40 0.2(8) . . . . ?
C61 C62 C63 N40 -176.7(6) . . . . ?
N40 N41 C64 N42 0.1(8) . . . . ?
Mn8 N41 C64 N42 -175.0(4) . . . . ?
N40 N41 C64 C65 179.8(6) . . . . ?
Mn8 N41 C64 C65 4.7(8) . . . . ?
C63 N42 C64 N41 -1.1(8) . . . . ?
C63 N42 C64 C65 179.1(7) . . . . ?
C68 N43 C65 C66 3.9(12) . . . . ?
Mn8 N43 C65 C66 175.9(7) . . . . ?
C68 N43 C65 C64 178.1(7) . . . . ?
Mn8 N43 C65 C64 -9.9(8) . . . . ?
N41 C64 C65 N43 4.3(10) . . . . ?
N42 C64 C65 N43 -176.1(7) . . . . ?
N41 C64 C65 C66 178.3(8) . . . . ?
N42 C64 C65 C66 -2.0(12) . . . . ?
C67 N44 C66 C65 1.8(17) . . . . ?
N43 C65 C66 N44 -4.8(15) . . . . ?
C64 C65 C66 N44 -178.5(9) . . . . ?
C66 N44 C67 C68 2(2) . . . . ?
C65 N43 C68 C67 -0.5(14) . . . . ?
Mn8 N43 C68 C67 -170.8(8) . . . . ?
N44 C67 C68 N43 -2.4(19) . . . . ?
C72 N45 C69 C70 0(2) . . . . ?
Mn7 N45 C69 C70 -175.9(12) . . . . ?
C71 N46 C70 C69 8(3) . . . . ?
N45 C69 C70 N46 -5(3) . . . . ?
C70 N46 C71 C72 -6(2) . . . . ?
C69 N45 C72 C71 1.5(15) . . . . ?
Mn7 N45 C72 C71 178.2(8) . . . . ?
C69 N45 C72 C73 178.3(9) . . . . ?
Mn7 N45 C72 C73 -5.0(9) . . . . ?
N46 C71 C72 N45 1.7(17) . . . . ?
N46 C71 C72 C73 -175.0(11) . . . . ?
N48 N47 C73 N49 3.7(9) . . . . ?
Mn7 N47 C73 N49 -169.0(5) . . . . ?
N48 N47 C73 C72 -178.1(7) . . . . ?
Mn7 N47 C73 C72 9.2(10) . . . . ?
C74 N49 C73 N47 -2.5(9) . . . . ?
C74 N49 C73 C72 179.3(7) . . . . ?
N45 C72 C73 N47 -1.9(12) . . . . ?
C71 C72 C73 N47 174.9(9) . . . . ?
N45 C72 C73 N49 176.1(8) . . . . ?
C71 C72 C73 N49 -7.0(14) . . . . ?
N47 N48 C74 N49 1.9(8) . . . . ?
Mn3 N48 C74 N49 172.1(5) . . . . ?
N47 N48 C74 C75 -175.8(6) . . . . ?
Mn3 N48 C74 C75 -5.5(8) . . . . ?
C73 N49 C74 N48 0.2(8) . . . . ?
C73 N49 C74 C75 177.7(7) . . . . ?
C79 N50 C75 C76 0.8(11) . . . . ?
Mn3 N50 C75 C76 -175.2(6) . . . . ?
C79 N50 C75 C74 -176.4(6) . . . . ?
Mn3 N50 C75 C74 7.6(8) . . . . ?
N48 C74 C75 N50 -1.3(10) . . . . ?
N49 C74 C75 N50 -178.6(7) . . . . ?
N48 C74 C75 C76 -178.2(8) . . . . ?
N49 C74 C75 C76 4.5(13) . . . . ?
N50 C75 C76 C77 4.6(13) . . . . ?
C74 C75 C76 C77 -178.6(8) . . . . ?
C75 C76 C77 C78 -7.6(14) . . . . ?
C76 C77 C78 C79 5.1(14) . . . . ?
C75 N50 C79 C78 -3.3(10) . . . . ?
Mn3 N50 C79 C78 172.6(5) . . . . ?
C75 N50 C79 C80 175.1(6) . . . . ?
Mn3 N50 C79 C80 -8.9(8) . . . . ?
C77 C78 C79 N50 0.3(12) . . . . ?
C77 C78 C79 C80 -177.9(8) . . . . ?
N52 N51 C80 N53 -1.8(8) . . . . ?
Mn3 N51 C80 N53 -161.0(4) . . . . ?
N52 N51 C80 C79 179.5(5) . . . . ?
Mn3 N51 C80 C79 20.4(8) . . . . ?
C81 N53 C80 N51 1.0(7) . . . . ?
C81 N53 C80 C79 179.5(7) . . . . ?
N50 C79 C80 N51 -7.9(9) . . . . ?
C78 C79 C80 N51 170.4(7) . . . . ?
N50 C79 C80 N53 173.6(6) . . . . ?
C78 C79 C80 N53 -8.1(12) . . . . ?
C80 N53 C81 N52 0.2(7) . . . . ?
C80 N53 C81 C82 176.5(7) . . . . ?
N51 N52 C81 N53 -1.3(8) . . . . ?
Mn4 N52 C81 N53 174.5(4) . . . . ?
N51 N52 C81 C82 -178.0(5) . . . . ?
Mn4 N52 C81 C82 -2.1(8) . . . . ?
C85 N54 C82 C83 -1.3(10) . . . . ?
Mn4 N54 C82 C83 -179.9(6) . . . . ?
C85 N54 C82 C81 179.3(6) . . . . ?
Mn4 N54 C82 C81 0.6(7) . . . . ?
N53 C81 C82 N54 -175.3(7) . . . . ?
N52 C81 C82 N54 0.8(9) . . . . ?
N53 C81 C82 C83 5.3(11) . . . . ?
N52 C81 C82 C83 -178.6(7) . . . . ?
C84 N55 C83 C82 2.0(14) . . . . ?
N54 C82 C83 N55 -1.0(13) . . . . ?
C81 C82 C83 N55 178.4(8) . . . . ?
C83 N55 C84 C85 -0.9(14) . . . . ?
C82 N54 C85 C84 2.4(11) . . . . ?
Mn4 N54 C85 C84 -179.2(6) . . . . ?
N55 C84 C85 N54 -1.4(13) . . . . ?
C89 N56 C86 C87 -1.3(11) . . . . ?
Mn2 N56 C86 C87 -179.6(6) . . . . ?
C88 N57 C87 C86 2.4(13) . . . . ?
N56 C86 C87 N57 -0.4(13) . . . . ?
C87 N57 C88 C89 -2.9(13) . . . . ?
C86 N56 C89 C88 0.8(11) . . . . ?
Mn2 N56 C89 C88 179.4(6) . . . . ?
C86 N56 C89 C90 179.5(6) . . . . ?
Mn2 N56 C89 C90 -2.0(8) . . . . ?
N57 C88 C89 N56 1.4(13) . . . . ?
N57 C88 C89 C90 -177.2(8) . . . . ?
N58 N59 C90 N60 -0.1(8) . . . . ?
Mn2 N59 C90 N60 175.7(4) . . . . ?
N58 N59 C90 C89 -179.1(6) . . . . ?
Mn2 N59 C90 C89 -3.3(9) . . . . ?
C91 N60 C90 N59 1.0(8) . . . . ?
C91 N60 C90 C89 179.9(7) . . . . ?
N56 C89 C90 N59 3.4(10) . . . . ?
C88 C89 C90 N59 -178.0(7) . . . . ?
N56 C89 C90 N60 -175.4(7) . . . . ?
C88 C89 C90 N60 3.2(12) . . . . ?
N59 N58 C91 N60 1.5(7) . . . . ?
Mn6 N58 C91 N60 -158.6(4) . . . . ?
N59 N58 C91 C92 -179.7(6) . . . . ?
Mn6 N58 C91 C92 20.2(7) . . . . ?
C90 N60 C91 N58 -1.5(7) . . . . ?
C90 N60 C91 C92 179.8(7) . . . . ?
C96 N61 C92 C93 -3.7(10) . . . . ?
Mn6 N61 C92 C93 171.7(5) . . . . ?
C96 N61 C92 C91 175.7(6) . . . . ?
Mn6 N61 C92 C91 -8.9(8) . . . . ?
N58 C91 C92 N61 -8.1(9) . . . . ?
N60 C91 C92 N61 170.5(6) . . . . ?
N58 C91 C92 C93 171.3(7) . . . . ?
N60 C91 C92 C93 -10.1(12) . . . . ?
N61 C92 C93 C94 0.9(11) . . . . ?
C91 C92 C93 C94 -178.5(7) . . . . ?
C92 C93 C94 C95 2.9(13) . . . . ?
C93 C94 C95 C96 -3.9(13) . . . . ?
C92 N61 C96 C95 2.8(11) . . . . ?
Mn6 N61 C96 C95 -172.7(6) . . . . ?
C92 N61 C96 C97 -176.1(6) . . . . ?
Mn6 N61 C96 C97 8.5(8) . . . . ?
C94 C95 C96 N61 1.1(13) . . . . ?
C94 C95 C96 C97 179.8(8) . . . . ?
C98 N64 C97 N62 1.6(8) . . . . ?
C98 N64 C97 C96 -179.5(7) . . . . ?
N63 N62 C97 N64 0.3(8) . . . . ?
Mn6 N62 C97 N64 170.2(5) . . . . ?
N63 N62 C97 C96 -178.6(6) . . . . ?
Mn6 N62 C97 C96 -8.7(8) . . . . ?
N61 C96 C97 N64 -178.5(7) . . . . ?
C95 C96 C97 N64 2.7(13) . . . . ?
N61 C96 C97 N62 0.3(10) . . . . ?
C95 C96 C97 N62 -178.5(8) . . . . ?
N62 N63 C98 N64 3.6(8) . . . . ?
Mn8 N63 C98 N64 -169.7(5) . . . . ?
N62 N63 C98 C99 -178.4(6) . . . . ?
Mn8 N63 C98 C99 8.4(9) . . . . ?
C97 N64 C98 N63 -3.2(8) . . . . ?
C97 N64 C98 C99 178.8(7) . . . . ?
C102 N65 C99 C100 -2.1(12) . . . . ?
Mn8 N65 C99 C100 170.4(7) . . . . ?
C102 N65 C99 C98 175.3(7) . . . . ?
Mn8 N65 C99 C98 -12.2(8) . . . . ?
N63 C98 C99 N65 3.9(11) . . . . ?
N64 C98 C99 N65 -178.3(7) . . . . ?
N63 C98 C99 C100 -178.8(8) . . . . ?
N64 C98 C99 C100 -1.0(13) . . . . ?
C101 N66 C100 C99 -2.2(17) . . . . ?
N65 C99 C100 N66 1.7(15) . . . . ?
C98 C99 C100 N66 -175.5(9) . . . . ?
C100 N66 C101 C102 3.5(18) . . . . ?
C99 N65 C102 C101 3.1(13) . . . . ?
Mn8 N65 C102 C101 -167.4(7) . . . . ?
N66 C101 C102 N65 -4.1(17) . . . . ?



_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.997

_refine_diff_density_max         3.663

_refine_diff_density_min         -1.530

_refine_diff_density_rms         0.125

# SQUEEZE RESULTS (APPEND TO CIF)

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.007 1421.7 148.7
2 0.168 0.871 0.907 4.1 0.0
3 0.397 0.745 0.857 47.7 10.5
4 0.603 0.255 0.143 48.1 8.0
5 0.832 0.129 0.092 4.7 -0.2
_platon_squeeze_details          
; ?
;

# start Validation Reply Form
_vrf_DIFMX01                     
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
_refine_diff_density_max given = 3.663
Test value = 2.500
RESPONSE: There is large solvent accessible void volumes in the crystal
of 2 which are occupied by highly disordered free water 
molecules. No satisfactory disorder model could be achieved,
and therefore the SQUEEZE program implemented in PLATON
was used to remove these electron densities.
;

_vrf_PLAT097                     
;
PROBLEM: Large Reported Max. (Positive) Residual Density 3.66 eA-3
RESPONSE: The reason is as above.
;

_vrf_PLAT241                     
;
PROBLEM: High Ueq as Compared to Neighbors for ..... C36
RESPONSE: Because the C36 atom is one of the terminal pyrazine rings,
the Ueq of C36 is probably higher than that of neighbor atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1012968'
_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C25 H21 Mn2 N11 O8'

_chemical_formula_weight         713.41



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'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/c



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   12.018(2)

_cell_length_b                   16.358(3)

_cell_length_c                   15.613(3)

_cell_angle_alpha                90.00

_cell_angle_beta                 106.11(3)

_cell_angle_gamma                90.00

_cell_volume                     2948.8(10)

_cell_formula_units_Z            4

_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    4667

_cell_measurement_theta_min      2.1589

_cell_measurement_theta_max      27.9003



_exptl_crystal_description       BLOCK

_exptl_crystal_colour            YELLOW

_exptl_crystal_size_max          0.28

_exptl_crystal_size_mid          0.25

_exptl_crystal_size_min          0.23

_exptl_crystal_density_meas      NONE

_exptl_crystal_density_diffrn    1.607

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1448

_exptl_absorpt_coefficient_mu    0.925

_exptl_absorpt_correction_type   MULTI-SCAN

_exptl_absorpt_correction_T_min  0.7818

_exptl_absorpt_correction_T_max  0.8155

_exptl_absorpt_process_details   SADABS



_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  'Bruker P4'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean NONE

_diffrn_standards_number         NONE

_diffrn_standards_interval_count NONE

_diffrn_standards_interval_time  NONE

_diffrn_standards_decay_%        NONE

_diffrn_reflns_number            19196

_diffrn_reflns_av_R_equivalents  0.0950

_diffrn_reflns_av_sigmaI/netI    0.1258

_diffrn_reflns_limit_h_min       -14

_diffrn_reflns_limit_h_max       12

_diffrn_reflns_limit_k_min       -19

_diffrn_reflns_limit_k_max       16

_diffrn_reflns_limit_l_min       -18

_diffrn_reflns_limit_l_max       18

_diffrn_reflns_theta_min         2.16

_diffrn_reflns_theta_max         25.50

_reflns_number_total             5326

_reflns_number_gt                3221

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker XSCANS'

_computing_cell_refinement       'Bruker XSCANS'

_computing_data_reduction        'Bruker SHELXTL'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_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.

ISOR restraint is employed for the refinement of solvent water molecule O8.
;


_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)+(0.0717P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    CONSTR

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         5326

_refine_ls_number_parameters     415

_refine_ls_number_restraints     6

_refine_ls_R_factor_all          0.1422

_refine_ls_R_factor_gt           0.0823

_refine_ls_wR_factor_ref         0.1946

_refine_ls_wR_factor_gt          0.1624

_refine_ls_goodness_of_fit_ref   1.045

_refine_ls_restrained_S_all      1.052

_refine_ls_shift/su_max          0.000

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group



































































Mn1 Mn 0.39135(8) 0.88666(6) 0.28124(7) 0.0285(3) Uani 1 1 d . . .
Mn2 Mn 0.20405(8) 0.89889(6) -0.01046(7) 0.0333(3) Uani 1 1 d . . .
O1 O 0.2493(4) 0.8127(3) 0.2225(4) 0.0500(14) Uani 1 1 d . . .
O2 O 0.2070(4) 0.7999(3) 0.0741(4) 0.0457(13) Uani 1 1 d . . .
O3 O -0.1027(4) 0.5631(4) 0.3127(4) 0.0554(15) Uani 1 1 d . . .
O4 O 0.0584(4) 0.6249(3) 0.3839(3) 0.0495(14) Uani 1 1 d . . .
O5 O 0.0882(5) 0.9585(4) 0.0595(4) 0.0669(18) Uani 1 1 d . . .
H1W H 0.1182 0.9840 0.1078 0.100 Uiso 1 1 d R . .
H2W H 0.0155 0.9538 0.0506 0.100 Uiso 1 1 d R . .
O6 O 0.3316(4) 0.8318(3) -0.0665(3) 0.0454(13) Uani 1 1 d . . .
H3W H 0.3940 0.8495 -0.0754 0.068 Uiso 1 1 d R . .
H4W H 0.3719 0.7910 -0.0422 0.068 Uiso 1 1 d R . .
O7 O 0.2765(4) 0.9755(3) 0.3151(3) 0.0398(12) Uani 1 1 d . . .
H5W H 0.3188 1.0042 0.3571 0.060 Uiso 1 1 d R . .
H6W H 0.2268 1.0037 0.2772 0.060 Uiso 1 1 d R . .
O8 O 0.0361(14) 0.9124(12) 0.3965(11) 0.305(8) Uani 1 1 d U . .
H7W H -0.0090 0.9532 0.3921 0.457 Uiso 1 1 d R . .
H8W H 0.0801 0.9184 0.3628 0.457 Uiso 1 1 d R . .
N1 N 0.5462(4) 0.9724(3) 0.3245(4) 0.0273(12) Uani 1 1 d . . .
N2 N 0.4744(4) 0.8684(3) 0.4289(3) 0.0280(13) Uani 1 1 d . . .
N3 N 0.4572(4) 0.8221(3) 0.4981(4) 0.0301(13) Uani 1 1 d . . .
N4 N 0.6060(4) 0.9088(3) 0.5544(4) 0.0308(13) Uani 1 1 d . . .
N5 N 0.4145(4) 0.9567(3) 0.1615(4) 0.0319(13) Uani 1 1 d . . .
N6 N 0.3480(5) 0.9678(3) 0.0774(4) 0.0350(14) Uani 1 1 d . . .
N7 N 0.4866(5) 1.0631(4) 0.1041(4) 0.0363(14) Uani 1 1 d . . .
N8 N 0.6421(5) 0.8470(4) 0.7237(4) 0.0366(14) Uani 1 1 d . . .
N9 N 0.5056(5) 0.7210(3) 0.7590(4) 0.0349(14) Uani 1 1 d . . .
N10 N 0.2408(5) 1.0193(4) -0.0878(4) 0.0463(16) Uani 1 1 d . . .
N11 N 0.3012(6) 1.1613(5) -0.1588(5) 0.064(2) Uani 1 1 d . . .
C1 C 0.5776(6) 1.0213(4) 0.2652(5) 0.0329(16) Uani 1 1 d . . .
C2 C 0.6724(6) 1.0715(5) 0.2894(5) 0.0418(19) Uani 1 1 d . . .
H2 H 0.6917 1.1059 0.2482 0.050 Uiso 1 1 calc R . .
C3 C 0.7382(7) 1.0692(5) 0.3771(6) 0.055(2) Uani 1 1 d . . .
H3 H 0.8058 1.1000 0.3946 0.066 Uiso 1 1 calc R . .
C4 C 0.7055(7) 1.0220(5) 0.4396(5) 0.048(2) Uani 1 1 d . . .
H4 H 0.7477 1.0230 0.4993 0.058 Uiso 1 1 calc R . .
C5 C 0.6078(6) 0.9730(4) 0.4105(4) 0.0302(15) Uani 1 1 d . . .
C6 C 0.5621(5) 0.9187(4) 0.4664(4) 0.0259(14) Uani 1 1 d . . .
C7 C 0.5356(5) 0.8484(4) 0.5699(5) 0.0303(16) Uani 1 1 d . . .
C8 C 0.4956(5) 1.0145(4) 0.1766(4) 0.0284(15) Uani 1 1 d . . .
C9 C 0.3923(6) 1.0318(4) 0.0450(5) 0.0339(17) Uani 1 1 d . . .
C10 C 0.3336(6) 1.0624(4) -0.0424(5) 0.0350(17) Uani 1 1 d . . .
C11 C 0.3610(6) 1.1335(5) -0.0783(5) 0.048(2) Uani 1 1 d . . .
H11 H 0.4238 1.1638 -0.0454 0.058 Uiso 1 1 calc R . .
C12 C 0.5538(5) 0.8160(4) 0.6607(5) 0.0296(15) Uani 1 1 d . . .
C13 C 0.4849(6) 0.7548(4) 0.6786(4) 0.0339(16) Uani 1 1 d . . .
H13A H 0.4220 0.7366 0.6332 0.041 Uiso 1 1 calc R . .
C14 C 0.6627(6) 0.8118(5) 0.8031(5) 0.0414(18) Uani 1 1 d . . .
H14A H 0.7257 0.8297 0.8486 0.050 Uiso 1 1 calc R . .
C15 C 0.5956(6) 0.7505(5) 0.8213(5) 0.0452(19) Uani 1 1 d . . .
H15A H 0.6133 0.7289 0.8787 0.054 Uiso 1 1 calc R . .
C16 C 0.2103(8) 1.1190(6) -0.2019(6) 0.069(3) Uani 1 1 d . . .
H16 H 0.1646 1.1376 -0.2567 0.083 Uiso 1 1 calc R . .
C17 C 0.1812(7) 1.0465(5) -0.1667(6) 0.061(2) Uani 1 1 d . . .
H17 H 0.1181 1.0165 -0.1996 0.073 Uiso 1 1 calc R . .
C18 C 0.1851(6) 0.7890(4) 0.1489(5) 0.0374(17) Uani 1 1 d . . .
C19 C -0.0219(6) 0.6120(4) 0.3158(5) 0.0356(17) Uani 1 1 d . . .
C20 C 0.0763(5) 0.7030(4) 0.2295(4) 0.0324(16) Uani 1 1 d . . .
H20 H 0.1376 0.7085 0.2808 0.039 Uiso 1 1 calc R . .
C21 C -0.0202(6) 0.6574(4) 0.2311(5) 0.0357(17) Uani 1 1 d . . .
C22 C -0.1129(7) 0.6534(5) 0.1560(5) 0.052(2) Uani 1 1 d . . .
H22 H -0.1784 0.6238 0.1573 0.062 Uiso 1 1 calc R . .
C23 C -0.1092(7) 0.6928(6) 0.0792(5) 0.060(3) Uani 1 1 d . . .
H23 H -0.1723 0.6906 0.0288 0.072 Uiso 1 1 calc R . .
C24 C -0.0118(6) 0.7355(5) 0.0777(5) 0.047(2) Uani 1 1 d . . .
H24 H -0.0092 0.7615 0.0253 0.056 Uiso 1 1 calc R . .
C25 C 0.0809(6) 0.7408(4) 0.1503(5) 0.0356(17) Uani 1 1 d . . .






_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag















































































Mn1 O1 2.085(5) . ?
Mn1 O7 2.168(4) . ?
Mn1 N2 2.263(5) . ?
Mn1 N5 2.274(6) . ?
Mn1 N1 2.278(5) . ?
Mn1 N9 2.317(5) 4_575 ?
Mn2 O4 2.082(5) 4_575 ?
Mn2 O2 2.083(5) . ?
Mn2 N6 2.197(6) . ?
Mn2 O5 2.219(5) . ?
Mn2 O6 2.251(5) . ?
Mn2 N10 2.415(6) . ?
O1 C18 1.255(8) . ?
O2 C18 1.280(8) . ?
O3 C19 1.248(8) . ?
O4 C19 1.239(8) . ?
O4 Mn2 2.082(5) 4_576 ?
O5 H1W 0.8500 . ?
O5 H2W 0.8499 . ?
O6 H3W 0.8500 . ?
O6 H4W 0.8500 . ?
O7 H5W 0.8500 . ?
O7 H6W 0.8500 . ?
O8 H7W 0.8499 . ?
O8 H8W 0.8501 . ?
N1 C5 1.342(8) . ?
N1 C1 1.354(8) . ?
N2 C6 1.337(8) . ?
N2 N3 1.381(7) . ?
N3 C7 1.319(8) . ?
N4 C6 1.337(8) . ?
N4 C7 1.365(8) . ?
N5 C8 1.332(8) . ?
N5 N6 1.346(7) . ?
N6 C9 1.336(8) . ?
N7 C9 1.348(9) . ?
N7 C8 1.362(8) . ?
N8 C14 1.327(9) . ?
N8 C12 1.331(8) . ?
N9 C15 1.329(9) . ?
N9 C13 1.331(8) . ?
N9 Mn1 2.317(5) 4_576 ?
N10 C17 1.318(10) . ?
N10 C10 1.344(9) . ?
N11 C16 1.311(10) . ?
N11 C11 1.342(9) . ?
C1 C2 1.370(9) . ?
C1 C8 1.463(9) . ?
C2 C3 1.378(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.457(9) . ?
C7 C12 1.472(9) . ?
C9 C10 1.441(9) . ?
C10 C11 1.370(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.365(10) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.392(11) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C25 1.484(10) . ?
C19 C21 1.522(9) . ?
C20 C21 1.385(9) . ?
C20 C25 1.397(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(10) . ?
C22 C23 1.372(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.354(9) . ?
C24 H24 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













































































































































O1 Mn1 O7 89.87(19) . . ?
O1 Mn1 N2 116.6(2) . . ?
O7 Mn1 N2 88.34(18) . . ?
O1 Mn1 N5 101.7(2) . . ?
O7 Mn1 N5 95.38(19) . . ?
N2 Mn1 N5 141.60(19) . . ?
O1 Mn1 N1 171.6(2) . . ?
O7 Mn1 N1 92.14(17) . . ?
N2 Mn1 N1 71.71(19) . . ?
N5 Mn1 N1 70.0(2) . . ?
O1 Mn1 N9 86.6(2) . 4_575 ?
O7 Mn1 N9 171.68(19) . 4_575 ?
N2 Mn1 N9 86.5(2) . 4_575 ?
N5 Mn1 N9 92.7(2) . 4_575 ?
N1 Mn1 N9 92.48(18) . 4_575 ?
O4 Mn2 O2 102.7(2) 4_575 . ?
O4 Mn2 N6 159.1(2) 4_575 . ?
O2 Mn2 N6 97.5(2) . . ?
O4 Mn2 O5 88.2(2) 4_575 . ?
O2 Mn2 O5 86.1(2) . . ?
N6 Mn2 O5 87.7(2) . . ?
O4 Mn2 O6 96.5(2) 4_575 . ?
O2 Mn2 O6 88.50(18) . . ?
N6 Mn2 O6 89.4(2) . . ?
O5 Mn2 O6 173.5(2) . . ?
O4 Mn2 N10 89.2(2) 4_575 . ?
O2 Mn2 N10 167.9(2) . . ?
N6 Mn2 N10 70.9(2) . . ?
O5 Mn2 N10 96.6(2) . . ?
O6 Mn2 N10 87.9(2) . . ?
C18 O1 Mn1 143.4(5) . . ?
C18 O2 Mn2 135.6(5) . . ?
C19 O4 Mn2 158.5(5) . 4_576 ?
Mn2 O5 H1W 119.0 . . ?
Mn2 O5 H2W 129.5 . . ?
H1W O5 H2W 110.6 . . ?
Mn2 O6 H3W 128.7 . . ?
Mn2 O6 H4W 125.0 . . ?
H3W O6 H4W 85.5 . . ?
Mn1 O7 H5W 105.9 . . ?
Mn1 O7 H6W 124.5 . . ?
H5W O7 H6W 113.1 . . ?
H7W O8 H8W 110.6 . . ?
C5 N1 C1 119.9(6) . . ?
C5 N1 Mn1 118.7(4) . . ?
C1 N1 Mn1 121.4(4) . . ?
C6 N2 N3 105.3(5) . . ?
C6 N2 Mn1 115.9(4) . . ?
N3 N2 Mn1 138.6(4) . . ?
C7 N3 N2 105.1(5) . . ?
C6 N4 C7 100.5(5) . . ?
C8 N5 N6 106.5(5) . . ?
C8 N5 Mn1 117.6(4) . . ?
N6 N5 Mn1 134.0(4) . . ?
C9 N6 N5 106.5(5) . . ?
C9 N6 Mn2 119.5(5) . . ?
N5 N6 Mn2 133.7(4) . . ?
C9 N7 C8 101.8(6) . . ?
C14 N8 C12 115.4(6) . . ?
C15 N9 C13 116.1(6) . . ?
C15 N9 Mn1 124.2(5) . 4_576 ?
C13 N9 Mn1 119.6(5) . 4_576 ?
C17 N10 C10 118.2(7) . . ?
C17 N10 Mn2 128.0(5) . . ?
C10 N10 Mn2 113.8(5) . . ?
C16 N11 C11 117.1(7) . . ?
N1 C1 C2 122.3(7) . . ?
N1 C1 C8 111.1(6) . . ?
C2 C1 C8 126.6(6) . . ?
C1 C2 C3 117.4(7) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C2 C3 C4 121.3(7) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.1(7) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 120.9(6) . . ?
N1 C5 C6 113.6(5) . . ?
C4 C5 C6 125.5(6) . . ?
N2 C6 N4 114.5(5) . . ?
N2 C6 C5 119.7(6) . . ?
N4 C6 C5 125.6(6) . . ?
N3 C7 N4 114.6(6) . . ?
N3 C7 C12 125.5(6) . . ?
N4 C7 C12 119.8(6) . . ?
N5 C8 N7 112.4(6) . . ?
N5 C8 C1 119.3(6) . . ?
N7 C8 C1 128.2(6) . . ?
N6 C9 N7 112.7(6) . . ?
N6 C9 C10 119.3(6) . . ?
N7 C9 C10 127.8(6) . . ?
N10 C10 C11 119.2(7) . . ?
N10 C10 C9 115.7(6) . . ?
C11 C10 C9 124.9(7) . . ?
N11 C11 C10 122.9(7) . . ?
N11 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N8 C12 C13 121.8(6) . . ?
N8 C12 C7 116.7(6) . . ?
C13 C12 C7 121.4(6) . . ?
N9 C13 C12 121.9(7) . . ?
N9 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 . . ?
N8 C14 C15 123.1(7) . . ?
N8 C14 H14A 118.5 . . ?
C15 C14 H14A 118.5 . . ?
N9 C15 C14 121.5(7) . . ?
N9 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
N11 C16 C17 120.8(8) . . ?
N11 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
N10 C17 C16 121.7(8) . . ?
N10 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
O1 C18 O2 124.3(7) . . ?
O1 C18 C25 117.3(7) . . ?
O2 C18 C25 118.4(7) . . ?
O4 C19 O3 123.7(7) . . ?
O4 C19 C21 117.8(6) . . ?
O3 C19 C21 118.5(6) . . ?
C21 C20 C25 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C25 C20 H20 120.2 . . ?
C22 C21 C20 119.6(7) . . ?
C22 C21 C19 121.0(6) . . ?
C20 C21 C19 119.5(6) . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.3(7) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 121.8(7) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C20 119.1(6) . . ?
C24 C25 C18 121.6(7) . . ?
C20 C25 C18 119.2(6) . . ?



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



































































































































































O7 Mn1 O1 C18 105.6(8) . . . . ?
N2 Mn1 O1 C18 -166.3(8) . . . . ?
N5 Mn1 O1 C18 10.1(9) . . . . ?
N1 Mn1 O1 C18 1.8(19) . . . . ?
N9 Mn1 O1 C18 -81.9(8) 4_575 . . . ?
O4 Mn2 O2 C18 -107.1(7) 4_575 . . . ?
N6 Mn2 O2 C18 67.4(7) . . . . ?
O5 Mn2 O2 C18 -19.8(7) . . . . ?
O6 Mn2 O2 C18 156.6(7) . . . . ?
N10 Mn2 O2 C18 83.6(12) . . . . ?
O1 Mn1 N1 C5 -169.9(12) . . . . ?
O7 Mn1 N1 C5 86.4(5) . . . . ?
N2 Mn1 N1 C5 -1.1(4) . . . . ?
N5 Mn1 N1 C5 -178.6(5) . . . . ?
N9 Mn1 N1 C5 -86.6(5) 4_575 . . . ?
O1 Mn1 N1 C1 9.1(16) . . . . ?
O7 Mn1 N1 C1 -94.6(5) . . . . ?
N2 Mn1 N1 C1 177.9(5) . . . . ?
N5 Mn1 N1 C1 0.4(4) . . . . ?
N9 Mn1 N1 C1 92.4(5) 4_575 . . . ?
O1 Mn1 N2 C6 -177.1(4) . . . . ?
O7 Mn1 N2 C6 -88.1(4) . . . . ?
N5 Mn1 N2 C6 8.5(6) . . . . ?
N1 Mn1 N2 C6 4.7(4) . . . . ?
N9 Mn1 N2 C6 98.5(4) 4_575 . . . ?
O1 Mn1 N2 N3 -3.0(6) . . . . ?
O7 Mn1 N2 N3 86.0(6) . . . . ?
N5 Mn1 N2 N3 -177.4(5) . . . . ?
N1 Mn1 N2 N3 178.8(6) . . . . ?
N9 Mn1 N2 N3 -87.4(6) 4_575 . . . ?
C6 N2 N3 C7 -0.3(6) . . . . ?
Mn1 N2 N3 C7 -174.9(5) . . . . ?
O1 Mn1 N5 C8 175.9(5) . . . . ?
O7 Mn1 N5 C8 84.9(5) . . . . ?
N2 Mn1 N5 C8 -9.2(6) . . . . ?
N1 Mn1 N5 C8 -5.4(4) . . . . ?
N9 Mn1 N5 C8 -97.0(5) 4_575 . . . ?
O1 Mn1 N5 N6 14.1(6) . . . . ?
O7 Mn1 N5 N6 -76.9(6) . . . . ?
N2 Mn1 N5 N6 -171.0(5) . . . . ?
N1 Mn1 N5 N6 -167.2(6) . . . . ?
N9 Mn1 N5 N6 101.2(6) 4_575 . . . ?
C8 N5 N6 C9 0.3(7) . . . . ?
Mn1 N5 N6 C9 163.5(5) . . . . ?
C8 N5 N6 Mn2 174.2(5) . . . . ?
Mn1 N5 N6 Mn2 -22.6(9) . . . . ?
O4 Mn2 N6 C9 -26.6(9) 4_575 . . . ?
O2 Mn2 N6 C9 168.7(5) . . . . ?
O5 Mn2 N6 C9 -105.5(5) . . . . ?
O6 Mn2 N6 C9 80.3(5) . . . . ?
N10 Mn2 N6 C9 -7.7(5) . . . . ?
O4 Mn2 N6 N5 160.1(5) 4_575 . . . ?
O2 Mn2 N6 N5 -4.6(6) . . . . ?
O5 Mn2 N6 N5 81.2(6) . . . . ?
O6 Mn2 N6 N5 -93.0(6) . . . . ?
N10 Mn2 N6 N5 179.0(6) . . . . ?
O4 Mn2 N10 C17 -1.1(7) 4_575 . . . ?
O2 Mn2 N10 C17 168.5(9) . . . . ?
N6 Mn2 N10 C17 -174.4(8) . . . . ?
O5 Mn2 N10 C17 -89.2(7) . . . . ?
O6 Mn2 N10 C17 95.5(7) . . . . ?
O4 Mn2 N10 C10 178.4(5) 4_575 . . . ?
O2 Mn2 N10 C10 -12.0(13) . . . . ?
N6 Mn2 N10 C10 5.0(5) . . . . ?
O5 Mn2 N10 C10 90.3(5) . . . . ?
O6 Mn2 N10 C10 -85.0(5) . . . . ?
C5 N1 C1 C2 1.0(10) . . . . ?
Mn1 N1 C1 C2 -178.0(5) . . . . ?
C5 N1 C1 C8 -177.0(6) . . . . ?
Mn1 N1 C1 C8 4.0(7) . . . . ?
N1 C1 C2 C3 1.7(11) . . . . ?
C8 C1 C2 C3 179.4(7) . . . . ?
C1 C2 C3 C4 -4.1(12) . . . . ?
C2 C3 C4 C5 3.7(13) . . . . ?
C1 N1 C5 C4 -1.4(10) . . . . ?
Mn1 N1 C5 C4 177.6(5) . . . . ?
C1 N1 C5 C6 178.7(5) . . . . ?
Mn1 N1 C5 C6 -2.3(7) . . . . ?
C3 C4 C5 N1 -0.9(11) . . . . ?
C3 C4 C5 C6 179.0(7) . . . . ?
N3 N2 C6 N4 1.2(7) . . . . ?
Mn1 N2 C6 N4 177.2(4) . . . . ?
N3 N2 C6 C5 176.1(5) . . . . ?
Mn1 N2 C6 C5 -7.9(7) . . . . ?
C7 N4 C6 N2 -1.5(7) . . . . ?
C7 N4 C6 C5 -176.0(6) . . . . ?
N1 C5 C6 N2 6.8(9) . . . . ?
C4 C5 C6 N2 -173.1(7) . . . . ?
N1 C5 C6 N4 -178.9(6) . . . . ?
C4 C5 C6 N4 1.2(11) . . . . ?
N2 N3 C7 N4 -0.6(7) . . . . ?
N2 N3 C7 C12 -178.3(5) . . . . ?
C6 N4 C7 N3 1.2(7) . . . . ?
C6 N4 C7 C12 179.1(5) . . . . ?
N6 N5 C8 N7 -1.2(7) . . . . ?
Mn1 N5 C8 N7 -167.6(4) . . . . ?
N6 N5 C8 C1 176.3(6) . . . . ?
Mn1 N5 C8 C1 9.9(8) . . . . ?
C9 N7 C8 N5 1.6(7) . . . . ?
C9 N7 C8 C1 -175.6(7) . . . . ?
N1 C1 C8 N5 -9.0(9) . . . . ?
C2 C1 C8 N5 173.1(7) . . . . ?
N1 C1 C8 N7 168.1(6) . . . . ?
C2 C1 C8 N7 -9.8(11) . . . . ?
N5 N6 C9 N7 0.8(8) . . . . ?
Mn2 N6 C9 N7 -174.2(4) . . . . ?
N5 N6 C9 C10 -175.3(6) . . . . ?
Mn2 N6 C9 C10 9.8(8) . . . . ?
C8 N7 C9 N6 -1.4(7) . . . . ?
C8 N7 C9 C10 174.2(7) . . . . ?
C17 N10 C10 C11 1.6(11) . . . . ?
Mn2 N10 C10 C11 -178.0(5) . . . . ?
C17 N10 C10 C9 177.4(7) . . . . ?
Mn2 N10 C10 C9 -2.2(8) . . . . ?
N6 C9 C10 N10 -4.6(10) . . . . ?
N7 C9 C10 N10 -179.9(7) . . . . ?
N6 C9 C10 C11 171.0(7) . . . . ?
N7 C9 C10 C11 -4.4(12) . . . . ?
C16 N11 C11 C10 2.8(13) . . . . ?
N10 C10 C11 N11 -2.1(12) . . . . ?
C9 C10 C11 N11 -177.5(7) . . . . ?
C14 N8 C12 C13 3.7(9) . . . . ?
C14 N8 C12 C7 -174.4(6) . . . . ?
N3 C7 C12 N8 176.0(6) . . . . ?
N4 C7 C12 N8 -1.6(9) . . . . ?
N3 C7 C12 C13 -2.1(10) . . . . ?
N4 C7 C12 C13 -179.7(6) . . . . ?
C15 N9 C13 C12 1.0(10) . . . . ?
Mn1 N9 C13 C12 -176.5(5) 4_576 . . . ?
N8 C12 C13 N9 -2.9(10) . . . . ?
C7 C12 C13 N9 175.1(6) . . . . ?
C12 N8 C14 C15 -2.9(10) . . . . ?
C13 N9 C15 C14 -0.2(10) . . . . ?
Mn1 N9 C15 C14 177.2(5) 4_576 . . . ?
N8 C14 C15 N9 1.3(12) . . . . ?
C11 N11 C16 C17 -2.9(14) . . . . ?
C10 N10 C17 C16 -1.8(13) . . . . ?
Mn2 N10 C17 C16 177.7(6) . . . . ?
N11 C16 C17 N10 2.6(15) . . . . ?
Mn1 O1 C18 O2 12.4(13) . . . . ?
Mn1 O1 C18 C25 -171.6(5) . . . . ?
Mn2 O2 C18 O1 -73.5(10) . . . . ?
Mn2 O2 C18 C25 110.6(7) . . . . ?
Mn2 O4 C19 O3 64.4(16) 4_576 . . . ?
Mn2 O4 C19 C21 -114.6(13) 4_576 . . . ?
C25 C20 C21 C22 -3.4(11) . . . . ?
C25 C20 C21 C19 176.3(6) . . . . ?
O4 C19 C21 C22 -172.4(7) . . . . ?
O3 C19 C21 C22 8.6(11) . . . . ?
O4 C19 C21 C20 7.9(10) . . . . ?
O3 C19 C21 C20 -171.0(7) . . . . ?
C20 C21 C22 C23 1.4(13) . . . . ?
C19 C21 C22 C23 -178.3(8) . . . . ?
C21 C22 C23 C24 0.8(14) . . . . ?
C22 C23 C24 C25 -0.9(14) . . . . ?
C23 C24 C25 C20 -1.1(12) . . . . ?
C23 C24 C25 C18 -178.3(8) . . . . ?
C21 C20 C25 C24 3.3(11) . . . . ?
C21 C20 C25 C18 -179.4(6) . . . . ?
O1 C18 C25 C24 157.8(7) . . . . ?
O2 C18 C25 C24 -25.9(11) . . . . ?
O1 C18 C25 C20 -19.4(10) . . . . ?
O2 C18 C25 C20 156.9(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







O5 H1W O3 0.85 1.84 2.598(8) 148.0 2
O5 H2W O5 0.85 2.32 2.757(11) 112.4 3_575
O6 H3W N7 0.85 2.16 2.964(7) 157.8 3_675
O6 H4W N3 0.85 2.12 2.966(7) 170.0 4_575
O7 H5W N4 0.85 2.01 2.851(7) 167.7 3_676
O7 H6W O3 0.85 2.00 2.844(7) 176.0 2
O8 H8W O7 0.85 2.82 3.616(16) 155.7 .



_diffrn_measured_fraction_theta_max 0.969

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.969

_refine_diff_density_max         1.542

_refine_diff_density_min         -0.371

_refine_diff_density_rms         0.095


# start Validation Reply Form
_vrf_PLAT094                     
;
PROBLEM: Ratio of Maximum / Minimum Residual Density
RESPONSE: There are some ghost peaks.
;

_vrf_PLAT420                     
;
PROBLEM:  D-H Without Acceptor O8 - H7W
          D-H Without Acceptor O8 - H8W
RESPONSE:No appropriate position could be found for H7W or H8W atom to
form hydrogen bonds, which is very common in the structure solution.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1012969'
_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C26 H23 Mn2 N11 O8'

_chemical_formula_weight         727.43



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'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/c



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   12.325(3)

_cell_length_b                   16.317(3)

_cell_length_c                   15.585(3)

_cell_angle_alpha                90.00

_cell_angle_beta                 104.60(3)

_cell_angle_gamma                90.00

_cell_volume                     3033.2(11)

_cell_formula_units_Z            4

_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    6211

_cell_measurement_theta_min      1.7073

_cell_measurement_theta_max      27.8525



_exptl_crystal_description       BLOCK

_exptl_crystal_colour            YELLOW

_exptl_crystal_size_max          0.34

_exptl_crystal_size_mid          0.28

_exptl_crystal_size_min          0.24

_exptl_crystal_density_meas      NONE

_exptl_crystal_density_diffrn    1.593

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1480

_exptl_absorpt_coefficient_mu    0.901

_exptl_absorpt_correction_type   MULTI-SCAN

_exptl_absorpt_correction_T_min  0.7494

_exptl_absorpt_correction_T_max  0.8129

_exptl_absorpt_process_details   SADABS



_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  'Bruker P4'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean NONE

_diffrn_standards_number         NONE

_diffrn_standards_interval_count NONE

_diffrn_standards_interval_time  NONE

_diffrn_standards_decay_%        NONE

_diffrn_reflns_number            22590

_diffrn_reflns_av_R_equivalents  0.0597

_diffrn_reflns_av_sigmaI/netI    0.0623

_diffrn_reflns_limit_h_min       -14

_diffrn_reflns_limit_h_max       14

_diffrn_reflns_limit_k_min       -19

_diffrn_reflns_limit_k_max       17

_diffrn_reflns_limit_l_min       -18

_diffrn_reflns_limit_l_max       18

_diffrn_reflns_theta_min         2.12

_diffrn_reflns_theta_max         25.50

_reflns_number_total             5431

_reflns_number_gt                4505

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker XSCANS'

_computing_cell_refinement       'Bruker XSCANS'

_computing_data_reduction        'Bruker SHELXTL'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_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.

ISOR restraint is employed for the refinement of solvent water molecule O8.
;



_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)+(0.1393P)²+1.2948P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    CONSTR

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         5431

_refine_ls_number_parameters     425

_refine_ls_number_restraints     6

_refine_ls_R_factor_all          0.0971

_refine_ls_R_factor_gt           0.0789

_refine_ls_wR_factor_ref         0.2301

_refine_ls_wR_factor_gt          0.2114

_refine_ls_goodness_of_fit_ref   1.039

_refine_ls_restrained_S_all      1.045

_refine_ls_shift/su_max          0.000

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group






































































Mn1 Mn 0.10793(6) 0.88888(4) 0.21867(5) 0.0289(3) Uani 1 1 d . . .
Mn2 Mn 0.29430(7) 0.90160(5) 0.50774(5) 0.0342(3) Uani 1 1 d . . .
O1 O 0.2846(3) 0.8057(3) 0.4166(3) 0.0508(11) Uani 1 1 d . . .
O2 O 0.2447(4) 0.8128(3) 0.2680(3) 0.0557(11) Uani 1 1 d . . .
O3 O 0.4372(3) 0.6221(3) 0.1122(3) 0.0511(11) Uani 1 1 d . . .
O4 O 0.6040(4) 0.5729(3) 0.1828(3) 0.0719(16) Uani 1 1 d . . .
O5 O 0.4087(4) 0.9632(4) 0.4389(4) 0.0831(18) Uani 1 1 d . . .
H1W H 0.4120 0.9875 0.4877 0.125 Uiso 1 1 d R . .
H2W H 0.3832 0.9954 0.3956 0.125 Uiso 1 1 d R . .
O6 O 0.1682(3) 0.8329(2) 0.5637(3) 0.0432(9) Uani 1 1 d . . .
H3W H 0.1464 0.7902 0.5329 0.065 Uiso 1 1 d R . .
H4W H 0.1083 0.8501 0.5752 0.065 Uiso 1 1 d R . .
O7 O 0.2211(3) 0.9811(2) 0.1839(3) 0.0424(10) Uani 1 1 d . . .
H5W H 0.1829 1.0209 0.1566 0.064 Uiso 1 1 d R . .
H6W H 0.2808 1.0071 0.2081 0.064 Uiso 1 1 d R . .
O8 O 0.4380(15) 0.8923(12) 0.0975(12) 0.307(10) Uani 1 1 d U . .
H7W H 0.4402 0.8902 0.1524 0.461 Uiso 1 1 d R . .
H8W H 0.3894 0.8555 0.0981 0.461 Uiso 1 1 d R . .
N1 N 0.1917(5) 1.1589(4) 0.6614(4) 0.0689(18) Uani 1 1 d . . .
N2 N 0.2538(4) 1.0178(3) 0.5865(3) 0.0453(12) Uani 1 1 d . . .
N3 N 0.1534(4) 0.9697(3) 0.4224(3) 0.0378(11) Uani 1 1 d . . .
N4 N 0.0874(4) 0.9589(3) 0.3387(3) 0.0329(10) Uani 1 1 d . . .
N5 N 0.0163(4) 1.0645(3) 0.3991(3) 0.0323(10) Uani 1 1 d . . .
N6 N -0.0415(4) 0.9747(2) 0.1792(3) 0.0296(9) Uani 1 1 d . . .
N7 N 0.0290(4) 0.8701(3) 0.0729(3) 0.0297(9) Uani 1 1 d . . .
N8 N 0.0444(4) 0.8234(2) 0.0039(3) 0.0320(10) Uani 1 1 d . . .
N9 N -0.0981(4) 0.9107(3) -0.0493(3) 0.0318(10) Uani 1 1 d . . .
N10 N -0.0013(4) 0.7202(3) -0.2560(3) 0.0339(10) Uani 1 1 d . . .
N11 N -0.1363(4) 0.8452(3) -0.2180(3) 0.0378(11) Uani 1 1 d . . .
C1 C -0.0900(5) 0.7505(3) -0.3177(3) 0.0398(13) Uani 1 1 d . . .
H1 H -0.1071 0.7291 -0.3749 0.048 Uiso 1 1 calc R . .
C2 C -0.1552(5) 0.8122(3) -0.2977(4) 0.0385(13) Uani 1 1 d . . .
H2 H -0.2151 0.8315 -0.3420 0.046 Uiso 1 1 calc R . .
C3 C -0.0498(4) 0.8151(3) -0.1568(3) 0.0322(11) Uani 1 1 d . . .
C4 C 0.0186(4) 0.7545(3) -0.1750(3) 0.0329(11) Uani 1 1 d . . .
H4 H 0.0796 0.7369 -0.1306 0.039 Uiso 1 1 calc R . .
C5 C -0.0329(4) 0.8498(3) -0.0669(3) 0.0298(11) Uani 1 1 d . . .
C6 C -0.0567(4) 0.9211(3) 0.0381(3) 0.0278(11) Uani 1 1 d . . .
C7 C -0.1016(4) 0.9766(3) 0.0951(3) 0.0298(11) Uani 1 1 d . . .
C8 C -0.1951(5) 1.0237(4) 0.0667(4) 0.0493(15) Uani 1 1 d . . .
H8 H -0.2356 1.0239 0.0076 0.059 Uiso 1 1 calc R . .
C9 C -0.2280(6) 1.0723(4) 0.1309(4) 0.0540(17) Uani 1 1 d . . .
H9 H -0.2933 1.1032 0.1147 0.065 Uiso 1 1 calc R . .
C10 C -0.1642(5) 1.0741(4) 0.2167(4) 0.0423(14) Uani 1 1 d . . .
H10 H -0.1825 1.1086 0.2584 0.051 Uiso 1 1 calc R . .
C11 C -0.0716(4) 1.0228(3) 0.2395(4) 0.0332(12) Uani 1 1 d . . .
C12 C 0.0086(4) 1.0161(3) 0.3272(3) 0.0314(11) Uani 1 1 d . . .
C13 C 0.1068(4) 1.0326(3) 0.4554(3) 0.0301(11) Uani 1 1 d . . .
C14 C 0.1641(5) 1.0623(3) 0.5442(3) 0.0364(12) Uani 1 1 d . . .
C15 C 0.1343(6) 1.1311(4) 0.5823(4) 0.0526(17) Uani 1 1 d . . .
H15 H 0.0712 1.1600 0.5519 0.063 Uiso 1 1 calc R . .
C16 C 0.2797(7) 1.1145(5) 0.7021(5) 0.072(2) Uani 1 1 d . . .
H16 H 0.3223 1.1315 0.7573 0.087 Uiso 1 1 calc R . .
C17 C 0.3099(7) 1.0453(5) 0.6662(5) 0.065(2) Uani 1 1 d . . .
H17 H 0.3716 1.0159 0.6980 0.077 Uiso 1 1 calc R . .
C18 C 0.3042(4) 0.7919(3) 0.3422(4) 0.0404(13) Uani 1 1 d . . .
C19 C 0.4071(4) 0.7448(3) 0.3400(4) 0.0375(12) Uani 1 1 d . . .
C20 C 0.4156(4) 0.7035(3) 0.2641(4) 0.0348(12) Uani 1 1 d . . .
H20 H 0.3556 0.7045 0.2141 0.042 Uiso 1 1 calc R . .
C21 C 0.5109(5) 0.6615(4) 0.2619(4) 0.0405(13) Uani 1 1 d . . .
C22 C 0.6014(5) 0.6616(4) 0.3367(4) 0.0500(16) Uani 1 1 d . . .
H22 H 0.6672 0.6344 0.3354 0.060 Uiso 1 1 calc R . .
C23 C 0.5931(5) 0.7025(5) 0.4136(4) 0.058(2) Uani 1 1 d . . .
C24 C 0.4957(5) 0.7432(4) 0.4140(4) 0.0417(13) Uani 1 1 d . . .
H24 H 0.4895 0.7700 0.4652 0.050 Uiso 1 1 calc R . .
C25 C 0.5167(5) 0.6156(4) 0.1786(4) 0.0441(15) Uani 1 1 d . . .
C26 C 0.6910(6) 0.7004(7) 0.4957(5) 0.089(3) Uani 1 1 d . . .
H26A H 0.6647 0.6838 0.5460 0.134 Uiso 1 1 calc R . .
H26B H 0.7238 0.7540 0.5061 0.134 Uiso 1 1 calc R . .
H26C H 0.7463 0.6622 0.4866 0.134 Uiso 1 1 calc R . .






_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag



















































































Mn1 O2 2.079(4) . ?
Mn1 O7 2.211(4) . ?
Mn1 N7 2.256(4) . ?
Mn1 N4 2.259(4) . ?
Mn1 N6 2.272(4) . ?
Mn1 N10 2.325(4) 4_576 ?
Mn2 O1 2.097(4) . ?
Mn2 O3 2.112(4) 4_576 ?
Mn2 N3 2.204(5) . ?
Mn2 O5 2.217(5) . ?
Mn2 O6 2.262(4) . ?
Mn2 N2 2.379(5) . ?
Mn2 H1W 2.0963 . ?
O1 C18 1.264(7) . ?
O2 C18 1.250(7) . ?
O3 C25 1.237(7) . ?
O3 Mn2 2.112(4) 4_575 ?
O4 C25 1.270(7) . ?
O5 H1W 0.8500 . ?
O5 H2W 0.8500 . ?
O6 H3W 0.8500 . ?
O6 H4W 0.8500 . ?
O7 H5W 0.8500 . ?
O7 H6W 0.8500 . ?
O8 H7W 0.8501 . ?
O8 H8W 0.8500 . ?
N1 C16 1.326(9) . ?
N1 C15 1.336(8) . ?
N2 C17 1.337(8) . ?
N2 C14 1.348(7) . ?
N3 C13 1.340(6) . ?
N3 N4 1.364(6) . ?
N4 C12 1.327(7) . ?
N5 C13 1.339(6) . ?
N5 C12 1.354(6) . ?
N6 C7 1.335(6) . ?
N6 C11 1.346(7) . ?
N7 C6 1.347(6) . ?
N7 N8 1.370(6) . ?
N8 C5 1.336(6) . ?
N9 C6 1.339(6) . ?
N9 C5 1.348(7) . ?
N10 C4 1.346(6) . ?
N10 C1 1.355(6) . ?
N10 Mn1 2.325(4) 4_575 ?
N11 C2 1.320(7) . ?
N11 C3 1.332(7) . ?
C1 C2 1.371(8) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.375(7) . ?
C3 C5 1.476(7) . ?
C4 H4 0.9300 . ?
C6 C7 1.471(7) . ?
C7 C8 1.362(8) . ?
C8 C9 1.413(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.475(7) . ?
C13 C14 1.469(7) . ?
C14 C15 1.363(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.491(8) . ?
C19 C24 1.374(8) . ?
C19 C20 1.387(8) . ?
C20 C21 1.368(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(8) . ?
C21 C25 1.517(8) . ?
C22 C23 1.398(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(8) . ?
C23 C26 1.521(8) . ?
C24 H24 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag

























































































































































O2 Mn1 O7 89.68(17) . . ?
O2 Mn1 N7 113.28(17) . . ?
O7 Mn1 N7 89.09(15) . . ?
O2 Mn1 N4 104.21(17) . . ?
O7 Mn1 N4 93.89(16) . . ?
N7 Mn1 N4 142.41(15) . . ?
O2 Mn1 N6 174.21(17) . . ?
O7 Mn1 N6 91.86(15) . . ?
N7 Mn1 N6 72.34(15) . . ?
N4 Mn1 N6 70.11(15) . . ?
O2 Mn1 N10 86.01(16) . 4_576 ?
O7 Mn1 N10 172.42(16) . 4_576 ?
N7 Mn1 N10 86.89(15) . 4_576 ?
N4 Mn1 N10 93.21(16) . 4_576 ?
N6 Mn1 N10 93.04(15) . 4_576 ?
O1 Mn2 O3 106.23(18) . 4_576 ?
O1 Mn2 N3 93.78(17) . . ?
O3 Mn2 N3 159.28(18) 4_576 . ?
O1 Mn2 O5 86.9(2) . . ?
O3 Mn2 O5 87.00(18) 4_576 . ?
N3 Mn2 O5 88.83(19) . . ?
O1 Mn2 O6 87.91(16) . . ?
O3 Mn2 O6 97.63(15) 4_576 . ?
N3 Mn2 O6 88.23(16) . . ?
O5 Mn2 O6 173.84(18) . . ?
O1 Mn2 N2 163.94(17) . . ?
O3 Mn2 N2 89.48(17) 4_576 . ?
N3 Mn2 N2 70.96(16) . . ?
O5 Mn2 N2 97.5(2) . . ?
O6 Mn2 N2 86.66(17) . . ?
O1 Mn2 H1W 108.8 . . ?
O3 Mn2 H1W 76.3 4_576 . ?
N3 Mn2 H1W 92.4 . . ?
O5 Mn2 H1W 22.5 . . ?
O6 Mn2 H1W 163.2 . . ?
N2 Mn2 H1W 77.7 . . ?
C18 O1 Mn2 139.7(4) . . ?
C18 O2 Mn1 137.4(4) . . ?
C25 O3 Mn2 163.7(5) . 4_575 ?
Mn2 O5 H1W 70.8 . . ?
Mn2 O5 H2W 120.8 . . ?
H1W O5 H2W 110.4 . . ?
Mn2 O6 H3W 109.8 . . ?
Mn2 O6 H4W 129.5 . . ?
H3W O6 H4W 102.8 . . ?
Mn1 O7 H5W 109.8 . . ?
Mn1 O7 H6W 139.4 . . ?
H5W O7 H6W 98.6 . . ?
H7W O8 H8W 78.7 . . ?
C16 N1 C15 115.8(6) . . ?
C17 N2 C14 116.2(5) . . ?
C17 N2 Mn2 128.3(4) . . ?
C14 N2 Mn2 115.5(3) . . ?
C13 N3 N4 104.9(4) . . ?
C13 N3 Mn2 120.2(3) . . ?
N4 N3 Mn2 134.5(3) . . ?
C12 N4 N3 106.1(4) . . ?
C12 N4 Mn1 118.4(3) . . ?
N3 N4 Mn1 133.9(3) . . ?
C13 N5 C12 100.9(4) . . ?
C7 N6 C11 119.4(4) . . ?
C7 N6 Mn1 119.4(3) . . ?
C11 N6 Mn1 121.2(3) . . ?
C6 N7 N8 106.1(4) . . ?
C6 N7 Mn1 114.7(3) . . ?
N8 N7 Mn1 139.1(3) . . ?
C5 N8 N7 105.0(4) . . ?
C6 N9 C5 102.0(4) . . ?
C4 N10 C1 116.0(4) . . ?
C4 N10 Mn1 120.1(3) . 4_575 ?
C1 N10 Mn1 123.9(3) . 4_575 ?
C2 N11 C3 116.2(5) . . ?
N10 C1 C2 121.3(5) . . ?
N10 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
N11 C2 C1 122.7(5) . . ?
N11 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
N11 C3 C4 122.7(5) . . ?
N11 C3 C5 115.7(5) . . ?
C4 C3 C5 121.6(5) . . ?
N10 C4 C3 121.1(5) . . ?
N10 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
N8 C5 N9 114.0(4) . . ?
N8 C5 C3 124.2(5) . . ?
N9 C5 C3 121.8(4) . . ?
N9 C6 N7 113.0(5) . . ?
N9 C6 C7 126.0(4) . . ?
N7 C6 C7 120.9(4) . . ?
N6 C7 C8 123.1(5) . . ?
N6 C7 C6 112.3(4) . . ?
C8 C7 C6 124.6(5) . . ?
C7 C8 C9 117.2(6) . . ?
C7 C8 H8 121.4 . . ?
C9 C8 H8 121.4 . . ?
C10 C9 C8 120.5(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 118.0(5) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
N6 C11 C10 121.7(5) . . ?
N6 C11 C12 111.5(4) . . ?
C10 C11 C12 126.7(5) . . ?
N4 C12 N5 113.8(4) . . ?
N4 C12 C11 118.2(4) . . ?
N5 C12 C11 127.9(5) . . ?
N5 C13 N3 114.4(4) . . ?
N5 C13 C14 127.7(4) . . ?
N3 C13 C14 117.7(4) . . ?
N2 C14 C15 120.6(5) . . ?
N2 C14 C13 115.0(4) . . ?
C15 C14 C13 124.4(5) . . ?
N1 C15 C14 122.9(6) . . ?
N1 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N1 C16 C17 122.3(6) . . ?
N1 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
N2 C17 C16 122.2(6) . . ?
N2 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
O2 C18 O1 126.7(6) . . ?
O2 C18 C19 115.0(6) . . ?
O1 C18 C19 118.2(5) . . ?
C24 C19 C20 119.4(5) . . ?
C24 C19 C18 119.4(5) . . ?
C20 C19 C18 121.1(5) . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.3(5) . . ?
C20 C21 C25 119.7(5) . . ?
C22 C21 C25 121.0(5) . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.1(5) . . ?
C24 C23 C26 121.1(6) . . ?
C22 C23 C26 119.7(5) . . ?
C23 C24 C19 121.1(5) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
O3 C25 O4 125.0(5) . . ?
O3 C25 C21 118.3(5) . . ?
O4 C25 C21 116.7(5) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag





































































































































































O3 Mn2 O1 C18 -103.7(6) 4_576 . . . ?
N3 Mn2 O1 C18 70.9(6) . . . . ?
O5 Mn2 O1 C18 -17.7(6) . . . . ?
O6 Mn2 O1 C18 159.0(6) . . . . ?
N2 Mn2 O1 C18 88.7(9) . . . . ?
O7 Mn1 O2 C18 103.4(6) . . . . ?
N7 Mn1 O2 C18 -167.7(6) . . . . ?
N4 Mn1 O2 C18 9.5(6) . . . . ?
N6 Mn1 O2 C18 -2(2) . . . . ?
N10 Mn1 O2 C18 -82.8(6) 4_576 . . . ?
O1 Mn2 N2 C17 167.0(7) . . . . ?
O3 Mn2 N2 C17 -1.1(7) 4_576 . . . ?
N3 Mn2 N2 C17 -174.2(7) . . . . ?
O5 Mn2 N2 C17 -88.0(7) . . . . ?
O6 Mn2 N2 C17 96.5(7) . . . . ?
O1 Mn2 N2 C14 -14.7(10) . . . . ?
O3 Mn2 N2 C14 177.2(4) 4_576 . . . ?
N3 Mn2 N2 C14 4.2(4) . . . . ?
O5 Mn2 N2 C14 90.3(5) . . . . ?
O6 Mn2 N2 C14 -85.1(4) . . . . ?
O1 Mn2 N3 C13 167.4(4) . . . . ?
O3 Mn2 N3 C13 -27.5(8) 4_576 . . . ?
O5 Mn2 N3 C13 -105.8(4) . . . . ?
O6 Mn2 N3 C13 79.6(4) . . . . ?
N2 Mn2 N3 C13 -7.5(4) . . . . ?
O1 Mn2 N3 N4 -4.1(5) . . . . ?
O3 Mn2 N3 N4 161.0(5) 4_576 . . . ?
O5 Mn2 N3 N4 82.7(5) . . . . ?
O6 Mn2 N3 N4 -91.9(5) . . . . ?
N2 Mn2 N3 N4 -179.0(5) . . . . ?
C13 N3 N4 C12 1.1(6) . . . . ?
Mn2 N3 N4 C12 173.6(4) . . . . ?
C13 N3 N4 Mn1 165.7(4) . . . . ?
Mn2 N3 N4 Mn1 -21.8(8) . . . . ?
O2 Mn1 N4 C12 176.8(4) . . . . ?
O7 Mn1 N4 C12 86.2(4) . . . . ?
N7 Mn1 N4 C12 -7.4(5) . . . . ?
N6 Mn1 N4 C12 -4.4(4) . . . . ?
N10 Mn1 N4 C12 -96.5(4) 4_576 . . . ?
O2 Mn1 N4 N3 13.7(5) . . . . ?
O7 Mn1 N4 N3 -77.0(5) . . . . ?
N7 Mn1 N4 N3 -170.5(4) . . . . ?
N6 Mn1 N4 N3 -167.5(5) . . . . ?
N10 Mn1 N4 N3 100.4(5) 4_576 . . . ?
O2 Mn1 N6 C7 -167.6(15) . . . . ?
O7 Mn1 N6 C7 87.1(4) . . . . ?
N7 Mn1 N6 C7 -1.4(4) . . . . ?
N4 Mn1 N6 C7 -179.5(4) . . . . ?
N10 Mn1 N6 C7 -87.1(4) 4_576 . . . ?
O2 Mn1 N6 C11 11.4(19) . . . . ?
O7 Mn1 N6 C11 -93.9(4) . . . . ?
N7 Mn1 N6 C11 177.6(4) . . . . ?
N4 Mn1 N6 C11 -0.5(4) . . . . ?
N10 Mn1 N6 C11 91.8(4) 4_576 . . . ?
O2 Mn1 N7 C6 -177.1(3) . . . . ?
O7 Mn1 N7 C6 -87.9(3) . . . . ?
N4 Mn1 N7 C6 7.3(5) . . . . ?
N6 Mn1 N7 C6 4.4(3) . . . . ?
N10 Mn1 N7 C6 98.5(3) 4_576 . . . ?
O2 Mn1 N7 N8 -1.2(5) . . . . ?
O7 Mn1 N7 N8 88.1(5) . . . . ?
N4 Mn1 N7 N8 -176.7(4) . . . . ?
N6 Mn1 N7 N8 -179.7(5) . . . . ?
N10 Mn1 N7 N8 -85.5(5) 4_576 . . . ?
C6 N7 N8 C5 0.1(5) . . . . ?
Mn1 N7 N8 C5 -176.1(4) . . . . ?
C4 N10 C1 C2 -0.4(8) . . . . ?
Mn1 N10 C1 C2 176.5(4) 4_575 . . . ?
C3 N11 C2 C1 -0.3(8) . . . . ?
N10 C1 C2 N11 -0.3(9) . . . . ?
C2 N11 C3 C4 1.6(8) . . . . ?
C2 N11 C3 C5 -177.1(5) . . . . ?
C1 N10 C4 C3 1.6(7) . . . . ?
Mn1 N10 C4 C3 -175.3(4) 4_575 . . . ?
N11 C3 C4 N10 -2.4(8) . . . . ?
C5 C3 C4 N10 176.3(5) . . . . ?
N7 N8 C5 N9 0.0(6) . . . . ?
N7 N8 C5 C3 -178.3(5) . . . . ?
C6 N9 C5 N8 0.0(6) . . . . ?
C6 N9 C5 C3 178.3(5) . . . . ?
N11 C3 C5 N8 175.3(5) . . . . ?
C4 C3 C5 N8 -3.5(8) . . . . ?
N11 C3 C5 N9 -2.9(7) . . . . ?
C4 C3 C5 N9 178.3(5) . . . . ?
C5 N9 C6 N7 0.1(5) . . . . ?
C5 N9 C6 C7 -175.3(5) . . . . ?
N8 N7 C6 N9 -0.1(5) . . . . ?
Mn1 N7 C6 N9 177.2(3) . . . . ?
N8 N7 C6 C7 175.6(4) . . . . ?
Mn1 N7 C6 C7 -7.2(6) . . . . ?
C11 N6 C7 C8 -1.9(8) . . . . ?
Mn1 N6 C7 C8 177.1(4) . . . . ?
C11 N6 C7 C6 179.4(4) . . . . ?
Mn1 N6 C7 C6 -1.6(6) . . . . ?
N9 C6 C7 N6 -179.0(5) . . . . ?
N7 C6 C7 N6 5.9(7) . . . . ?
N9 C6 C7 C8 2.3(8) . . . . ?
N7 C6 C7 C8 -172.8(5) . . . . ?
N6 C7 C8 C9 0.1(9) . . . . ?
C6 C7 C8 C9 178.6(6) . . . . ?
C7 C8 C9 C10 3.1(10) . . . . ?
C8 C9 C10 C11 -4.3(10) . . . . ?
C7 N6 C11 C10 0.5(8) . . . . ?
Mn1 N6 C11 C10 -178.4(4) . . . . ?
C7 N6 C11 C12 -176.4(4) . . . . ?
Mn1 N6 C11 C12 4.6(6) . . . . ?
C9 C10 C11 N6 2.5(9) . . . . ?
C9 C10 C11 C12 179.0(6) . . . . ?
N3 N4 C12 N5 -1.0(6) . . . . ?
Mn1 N4 C12 N5 -168.4(3) . . . . ?
N3 N4 C12 C11 176.0(5) . . . . ?
Mn1 N4 C12 C11 8.6(6) . . . . ?
C13 N5 C12 N4 0.3(6) . . . . ?
C13 N5 C12 C11 -176.3(5) . . . . ?
N6 C11 C12 N4 -8.5(7) . . . . ?
C10 C11 C12 N4 174.7(5) . . . . ?
N6 C11 C12 N5 168.0(5) . . . . ?
C10 C11 C12 N5 -8.8(9) . . . . ?
C12 N5 C13 N3 0.4(6) . . . . ?
C12 N5 C13 C14 175.2(5) . . . . ?
N4 N3 C13 N5 -1.0(6) . . . . ?
Mn2 N3 C13 N5 -174.8(4) . . . . ?
N4 N3 C13 C14 -176.3(5) . . . . ?
Mn2 N3 C13 C14 9.9(6) . . . . ?
C17 N2 C14 C15 -0.2(10) . . . . ?
Mn2 N2 C14 C15 -178.8(5) . . . . ?
C17 N2 C14 C13 177.7(6) . . . . ?
Mn2 N2 C14 C13 -0.9(7) . . . . ?
N5 C13 C14 N2 179.9(5) . . . . ?
N3 C13 C14 N2 -5.5(8) . . . . ?
N5 C13 C14 C15 -2.4(10) . . . . ?
N3 C13 C14 C15 172.2(6) . . . . ?
C16 N1 C15 C14 -1.0(12) . . . . ?
N2 C14 C15 N1 1.2(11) . . . . ?
C13 C14 C15 N1 -176.5(7) . . . . ?
C15 N1 C16 C17 -0.1(13) . . . . ?
C14 N2 C17 C16 -0.9(12) . . . . ?
Mn2 N2 C17 C16 177.5(6) . . . . ?
N1 C16 C17 N2 1.1(14) . . . . ?
Mn1 O2 C18 O1 11.4(10) . . . . ?
Mn1 O2 C18 C19 -169.8(4) . . . . ?
Mn2 O1 C18 O2 -77.4(8) . . . . ?
Mn2 O1 C18 C19 103.8(6) . . . . ?
O2 C18 C19 C24 157.8(6) . . . . ?
O1 C18 C19 C24 -23.3(8) . . . . ?
O2 C18 C19 C20 -21.4(8) . . . . ?
O1 C18 C19 C20 157.5(5) . . . . ?
C24 C19 C20 C21 -0.2(9) . . . . ?
C18 C19 C20 C21 179.0(5) . . . . ?
C19 C20 C21 C22 -1.2(9) . . . . ?
C19 C20 C21 C25 178.8(5) . . . . ?
C20 C21 C22 C23 1.7(10) . . . . ?
C25 C21 C22 C23 -178.3(7) . . . . ?
C21 C22 C23 C24 -0.8(11) . . . . ?
C21 C22 C23 C26 178.4(8) . . . . ?
C22 C23 C24 C19 -0.6(11) . . . . ?
C26 C23 C24 C19 -179.8(8) . . . . ?
C20 C19 C24 C23 1.2(10) . . . . ?
C18 C19 C24 C23 -178.1(6) . . . . ?
Mn2 O3 C25 O4 69.8(18) 4_575 . . . ?
Mn2 O3 C25 C21 -110.1(14) 4_575 . . . ?
C20 C21 C25 O3 4.9(9) . . . . ?
C22 C21 C25 O3 -175.1(6) . . . . ?
C20 C21 C25 O4 -175.0(6) . . . . ?
C22 C21 C25 O4 5.0(9) . . . . ?



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








O5 H1W O5 0.85 2.36 2.824(10) 114.9 3_676
O5 H2W O4 0.85 1.79 2.583(7) 153.9 2_655
O5 H2W O4 0.85 1.79 2.583(7) 153.9 2_655
O6 H3W N8 0.85 2.22 2.997(6) 151.7 4_576
O6 H4W N5 0.85 2.18 2.996(6) 159.6 3_576
O7 H5W N9 0.85 2.06 2.866(6) 157.2 3_575
O7 H5W N11 0.85 2.51 3.111(6) 128.7 3_575
O7 H6W O4 0.85 2.20 2.990(6) 154.5 2_655



_diffrn_measured_fraction_theta_max 0.964

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.964

_refine_diff_density_max         1.292

_refine_diff_density_min         -0.481

_refine_diff_density_rms         0.090


# start Validation Reply Form
_vrf_PLAT420                     
;
PROBLEM:  D-H Without Acceptor O8 - H7W
          D-H Without Acceptor O8 - H8W
RESPONSE:No appropriate position could be found for H7W or H8W atom to
form hydrogen bonds, which is very common in the structure solution.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_complex5
_database_code_depnum_ccdc_archive 'CCDC 1012970'
_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H24 Br3 Mn4 N11 O15'
_chemical_formula_weight         1370.20

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                   9.767(2)
_cell_length_b                   13.320(3)
_cell_length_c                   22.662(5)
_cell_angle_alpha                89.07(3)
_cell_angle_beta                 88.35(3)
_cell_angle_gamma                82.39(3)
_cell_volume                     2920.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6890
_cell_measurement_theta_min      1.7951
_cell_measurement_theta_max      27.8406

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    2.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3623
_exptl_absorpt_correction_T_max  0.4236
_exptl_absorpt_process_details   sadabs

_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            29465
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.50
_reflns_number_total             10550
_reflns_number_gt                8085
_reflns_threshold_expression     >2sigma(I)

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

_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. 

The 5-Br-ip ligand containing Br3 atom is disorder over two position.
We use the following restraints to treat during refinement:
SADI 0.01 C37 BR3 C37' BR3'
DFIX 1.53 0.02 C34 C35 C34 C35' C41 C39 C41 C39'
EADP BR3 BR3'
EADP C40 C40'
EADP C39 C39'
EADP C38 C38'
EADP C37 C37'
EADP C36 C36'
EADP C35 C35'
DELU 0.01 C35 > C40' O3 O4 O7 O8 O11 C7 > C10 C33
SIMU 0.01 C35 > C40' O3 O4 O7 O8 O11 C7 > C10 C33
ISOR 0.01 C35 > C40' O3 O4 O7 O8 O11 C7 > C10 C33
;


_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)+(0.0996P)²+0.4899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10550
_refine_ls_number_parameters     614
_refine_ls_number_restraints     355
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      1.029
_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
C35 C 0.4650(5) 0.5143(3) 0.30337(15) 0.0443(13) Uani 0.6092(11) 1 d PGDU A 1
C36 C 0.3711(5) 0.6023(4) 0.30421(15) 0.0505(13) Uani 0.6092(11) 1 d PGU A 1
H36 H 0.3415 0.6321 0.3400 0.061 Uiso 0.6092(11) 1 calc PR A 1
C37 C 0.3214(5) 0.6459(3) 0.2516(2) 0.0548(14) Uani 0.6092(11) 1 d PGDU A 1
C38 C 0.3657(5) 0.6014(4) 0.19808(15) 0.0510(13) Uani 0.6092(11) 1 d PGU A 1
H38 H 0.3324 0.6306 0.1629 0.061 Uiso 0.6092(11) 1 calc PR A 1
C39 C 0.4596(5) 0.5134(3) 0.19724(15) 0.0444(13) Uani 0.6092(11) 1 d PGDU A 1
C40 C 0.5093(5) 0.4698(3) 0.24989(19) 0.0430(12) Uani 0.6092(11) 1 d PGU A 1
H40 H 0.5721 0.4109 0.2493 0.052 Uiso 0.6092(11) 1 calc PR A 1
Br3 Br 0.18847(15) 0.76235(8) 0.25241(5) 0.0894(3) Uani 0.6092(11) 1 d PDU A 1
Br3' Br 0.4160(2) 0.79172(13) 0.24492(8) 0.0894(3) Uani 0.3908(11) 1 d PDU A 2
C35' C 0.53411(5) 0.49724(3) 0.302371(14) 0.0443(13) Uani 0.3908(11) 1 d PGDU A
2
C36' C 0.49042(6) 0.60088(2) 0.301120(16) 0.0505(13) Uani 0.3908(11) 1 d PGU A
2
H36' H 0.4768 0.6365 0.3362 0.061 Uiso 0.3908(11) 1 calc PR A 2
C37' C 0.46716(6) 0.65127(2) 0.247420(16) 0.0548(14) Uani 0.3908(11) 1 d PGDU A
2
C38' C 0.48759(6) 0.59802(2) 0.194970(15) 0.0510(13) Uani 0.3908(11) 1 d PGU A
2
H38' H 0.4720 0.6317 0.1590 0.061 Uiso 0.3908(11) 1 calc PR A 2
C39' C 0.53127(5) 0.49438(3) 0.196220(14) 0.0444(13) Uani 0.3908(11) 1 d PGDU A
2
C40' C 0.55453(4) 0.44399(3) 0.249920(13) 0.0430(12) Uani 0.3908(11) 1 d PGU A
2
H40' H 0.5838 0.3746 0.2508 0.052 Uiso 0.3908(11) 1 calc PR A 2
Mn1 Mn 0.50000(5) 0.50000(3) 0.500000(14) 0.02838(19) Uani 1 2 d SG . .
Mn2 Mn 0.58197(4) 0.26711(3) 0.433480(13) 0.03491(17) Uani 1 1 d G . .
Mn3 Mn 0.57504(4) 0.11797(2) 0.253000(13) 0.04355(19) Uani 1 1 d G . .
Mn4 Mn 0.56959(4) 0.26386(3) 0.067180(12) 0.03744(17) Uani 1 1 d G . .
Mn5 Mn 0.50000(6) 0.50000(3) 0.000000(14) 0.02826(19) Uani 1 2 d SG . .
Br1 Br 0.06431(6) 0.49252(5) 0.664900(15) 0.0885(2) Uani 1 1 d G . .
Br2 Br 0.08437(7) 0.49449(5) -0.165750(15) 0.1005(3) Uani 1 1 d G . .
O1 O 0.32538(4) 0.25786(3) 0.433710(12) 0.0510(8) Uani 1 1 d G . .
O2 O 0.42548(4) 0.35366(3) 0.492280(12) 0.0402(7) Uani 1 1 d G . .
O3 O -0.20624(4) 0.29398(6) 0.446770(19) 0.0707(11) Uani 1 1 d GU . .
O4 O -0.30472(4) 0.40824(7) 0.50923(2) 0.0841(14) Uani 1 1 d GU . .
O5 O 0.31647(4) 0.25582(3) 0.066940(13) 0.0553(9) Uani 1 1 d G . .
O6 O 0.42188(4) 0.35375(3) 0.008140(12) 0.0410(7) Uani 1 1 d G . .
O7 O -0.21641(4) 0.29141(6) 0.051950(19) 0.0804(13) Uani 1 1 d GU . .
O8 O -0.30649(5) 0.40780(7) -0.01101(2) 0.0954(15) Uani 1 1 d GU . .
O9 O 0.51869(5) 0.51023(3) 0.406030(14) 0.0802(14) Uani 1 1 d G A .
O10 O 0.56037(4) 0.36395(3) 0.360030(13) 0.0619(10) Uani 1 1 d G A .
O11 O 0.51378(5) 0.50709(3) 0.093580(14) 0.0845(15) Uani 1 1 d GU A .
O12 O 0.54268(4) 0.35915(3) 0.140790(13) 0.0653(10) Uani 1 1 d G A .
O13 O 0.37374(5) 0.05657(2) 0.275650(14) 0.0901(14) Uani 1 1 d G . .
H1W H 0.3838 -0.0064 0.2682 0.135 Uiso 1 1 d R . .
H2W H 0.2872 0.0735 0.2725 0.135 Uiso 1 1 d R . .
O14 O 0.4288(5) 0.2458(3) 0.2303(2) 0.0913(14) Uani 1 1 d . . .
H3W H 0.5007 0.2592 0.2114 0.137 Uiso 1 1 d R . .
H4W H 0.4323 0.2456 0.2678 0.137 Uiso 1 1 d R . .
O15 O 0.7495(6) 0.1993(4) 0.2475(2) 0.1081(18) Uani 1 1 d . . .
H5W H 0.6900 0.2445 0.2627 0.162 Uiso 1 1 d R . .
H6W H 0.7904 0.2291 0.2733 0.162 Uiso 1 1 d R . .
N1 N 0.6148(4) 0.1575(3) 0.51490(16) 0.0442(9) Uani 1 1 d . . .
N2 N 0.6707(5) 0.0119(4) 0.6030(2) 0.0642(12) Uani 1 1 d . . .
N3 N 0.6776(4) -0.0543(3) 0.41299(17) 0.0469(9) Uani 1 1 d . . .
N4 N 0.6186(4) 0.1134(3) 0.39977(15) 0.0404(8) Uani 1 1 d . . .
N5 N 0.6276(4) 0.0695(3) 0.34605(15) 0.0407(8) Uani 1 1 d . . .
N6 N 0.6631(5) -0.0478(3) 0.25299(17) 0.0534(10) Uani 1 1 d . . .
N7 N 0.6140(4) 0.0671(3) 0.15910(17) 0.0482(9) Uani 1 1 d . . .
N8 N 0.6064(4) 0.1102(3) 0.10411(16) 0.0436(9) Uani 1 1 d . . .
N9 N 0.6738(5) -0.0567(3) 0.09362(18) 0.0568(11) Uani 1 1 d . . .
N10 N 0.6097(4) 0.1526(3) -0.01292(17) 0.0503(10) Uani 1 1 d . . .
N11 N 0.6870(5) 0.0046(5) -0.0963(2) 0.0777(16) Uani 1 1 d . . .
C1 C 0.6102(5) 0.1819(4) 0.5713(2) 0.0552(12) Uani 1 1 d . . .
H1 H 0.5873 0.2494 0.5818 0.066 Uiso 1 1 calc R . .
C2 C 0.6384(6) 0.1092(5) 0.6149(2) 0.0646(15) Uani 1 1 d . . .
H2 H 0.6347 0.1294 0.6541 0.078 Uiso 1 1 calc R . .
C3 C 0.6750(5) -0.0140(4) 0.5463(2) 0.0545(12) Uani 1 1 d . . .
H3 H 0.6973 -0.0817 0.5363 0.065 Uiso 1 1 calc R . .
C4 C 0.6463(4) 0.0595(4) 0.50126(19) 0.0420(10) Uani 1 1 d . . .
C5 C 0.6502(5) 0.0370(3) 0.4383(2) 0.0421(10) Uani 1 1 d . . .
C6 C 0.6644(5) -0.0297(3) 0.3555(2) 0.0453(11) Uani 1 1 d . . .
C7 C 0.6827(7) -0.0966(4) 0.3048(2) 0.0679(15) Uani 1 1 d U . .
C8 C 0.7151(9) -0.2000(5) 0.3074(3) 0.0947(19) Uani 1 1 d U . .
H8 H 0.7317 -0.2334 0.3433 0.114 Uiso 1 1 calc R . .
C9 C 0.7228(11) -0.2542(5) 0.2546(3) 0.109(2) Uani 1 1 d U . .
H9 H 0.7333 -0.3246 0.2552 0.131 Uiso 1 1 calc R . .
C10 C 0.7143(10) -0.2010(5) 0.2016(3) 0.104(2) Uani 1 1 d U . .
H10 H 0.7335 -0.2349 0.1662 0.125 Uiso 1 1 calc R . .
C11 C 0.6778(7) -0.0985(4) 0.2017(2) 0.0677(16) Uani 1 1 d . . .
C12 C 0.6539(6) -0.0307(3) 0.1503(2) 0.0549(13) Uani 1 1 d . . .
C13 C 0.6434(5) 0.0344(4) 0.0670(2) 0.0470(11) Uani 1 1 d . . .
C14 C 0.6474(5) 0.0545(4) 0.0033(2) 0.0471(11) Uani 1 1 d . . .
C15 C 0.6838(6) -0.0176(5) -0.0381(2) 0.0650(15) Uani 1 1 d . . .
H15A H 0.7073 -0.0845 -0.0259 0.078 Uiso 1 1 calc R . .
C16 C 0.6491(7) 0.1025(7) -0.1112(3) 0.0781(19) Uani 1 1 d . . .
H16 H 0.6486 0.1210 -0.1509 0.094 Uiso 1 1 calc R . .
C17 C 0.6111(6) 0.1762(5) -0.0695(2) 0.0668(15) Uani 1 1 d . . .
H17 H 0.5863 0.2431 -0.0816 0.080 Uiso 1 1 calc R . .
C18 C 0.3175(4) 0.3185(3) 0.47533(19) 0.0356(9) Uani 1 1 d . . .
C19 C 0.1829(4) 0.3489(3) 0.50775(19) 0.0348(9) Uani 1 1 d . . .
C20 C 0.1865(4) 0.3950(3) 0.56183(19) 0.0386(9) Uani 1 1 d . . .
H20 H 0.2703 0.4042 0.5781 0.046 Uiso 1 1 calc R . .
C21 C 0.0616(5) 0.4276(3) 0.5915(2) 0.0440(10) Uani 1 1 d . . .
C22 C -0.0622(5) 0.4162(4) 0.5666(2) 0.0522(13) Uani 1 1 d . . .
H22 H -0.1450 0.4407 0.5858 0.063 Uiso 1 1 calc R . .
C23 C -0.0635(4) 0.3687(3) 0.5132(2) 0.0440(11) Uani 1 1 d . . .
C24 C 0.0607(4) 0.3342(3) 0.4834(2) 0.0365(9) Uani 1 1 d . . .
H24 H 0.0603 0.3017 0.4474 0.044 Uiso 1 1 calc R . .
C25 C -0.2010(5) 0.3571(4) 0.4877(3) 0.0622(16) Uani 1 1 d . . .
C26 C 0.3136(4) 0.3176(3) 0.0262(2) 0.0387(10) Uani 1 1 d . . .
C27 C 0.1832(4) 0.3496(3) -0.00683(19) 0.0341(9) Uani 1 1 d . . .
C28 C 0.1927(4) 0.3967(3) -0.0617(2) 0.0420(10) Uani 1 1 d . . .
H28 H 0.2784 0.4065 -0.0781 0.050 Uiso 1 1 calc R . .
C29 C 0.0725(5) 0.4288(4) -0.0916(2) 0.0532(12) Uani 1 1 d . . .
C30 C -0.0556(5) 0.4162(4) -0.0668(3) 0.0614(15) Uani 1 1 d . . .
H30 H -0.1357 0.4408 -0.0865 0.074 Uiso 1 1 calc R . .
C31 C -0.0641(5) 0.3680(3) -0.0137(3) 0.0534(13) Uani 1 1 d . . .
C32 C 0.0559(4) 0.3330(3) 0.0175(2) 0.0442(11) Uani 1 1 d . . .
H32 H 0.0500 0.2995 0.0536 0.053 Uiso 1 1 calc R . .
C33 C -0.2055(5) 0.3546(4) 0.0119(4) 0.0749(16) Uani 1 1 d U . .
C34 C 0.5263(6) 0.4581(5) 0.3609(2) 0.0626(15) Uani 1 1 d D . .
C41 C 0.5160(7) 0.4545(5) 0.1388(2) 0.0701(18) Uani 1 1 d 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
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C35 C34 1.585(6) . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 Br3 1.886(3) . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 C41 1.598(6) . ?
C40 H40 0.9300 . ?
Br3' C37' 1.8716(17) . ?
C35' C36' 1.3900 . ?
C35' C40' 1.3900 . ?
C35' C34 1.421(5) . ?
C36' C37' 1.3900 . ?
C36' H36' 0.9300 . ?
C37' C38' 1.3900 . ?
C38' C39' 1.3900 . ?
C38' H38' 0.9300 . ?
C39' C40' 1.3900 . ?
C39' C41 1.433(5) . ?
C40' H40' 0.9300 . ?
Mn1 O9 2.1358 2_666 ?
Mn1 O9 2.1358 . ?
Mn1 O4 2.1383 1_655 ?
Mn1 O4 2.1383(12) 2_566 ?
Mn1 O2 2.1804 . ?
Mn1 O2 2.1804 2_666 ?
Mn2 O10 2.0874 . ?
Mn2 O3 2.1755 1_655 ?
Mn2 N4 2.178(4) . ?
Mn2 O2 2.2151 . ?
Mn2 N1 2.336(4) . ?
Mn2 O1 2.5251 . ?
Mn3 O15 2.137(4) . ?
Mn3 O14 2.138(4) . ?
Mn3 N5 2.249(4) . ?
Mn3 N7 2.250(4) . ?
Mn3 N6 2.261(4) . ?
Mn3 O13 2.2697 . ?
Mn3 H3W 2.1392 . ?
Mn3 H4W 2.0758 . ?
Mn3 H5W 2.1628 . ?
Mn4 O12 2.1020 . ?
Mn4 O7 2.1862 1_655 ?
Mn4 N8 2.187(4) . ?
Mn4 O6 2.2151 . ?
Mn4 N10 2.353(4) . ?
Mn4 O5 2.4887 . ?
Mn5 O8 2.1237 1_655 ?
Mn5 O8 2.1237(12) 2_565 ?
Mn5 O11 2.1333 . ?
Mn5 O11 2.1333 2_665 ?
Mn5 O6 2.1874 . ?
Mn5 O6 2.1874 2_665 ?
Br1 C21 1.889(5) . ?
Br2 C29 1.890(5) . ?
O1 C18 1.246(4) . ?
O2 C18 1.280(4) . ?
O3 C25 1.268(7) . ?
O3 Mn2 2.1755 1_455 ?
O4 C25 1.236(6) . ?
O4 Mn1 2.1383 1_455 ?
O5 C26 1.225(5) . ?
O6 C26 1.273(4) . ?
O7 C33 1.240(8) . ?
O7 Mn4 2.1862 1_455 ?
O8 C33 1.256(7) . ?
O8 Mn5 2.1237 1_455 ?
O9 C34 1.240(5) . ?
O10 C34 1.255(6) . ?
O11 C41 1.230(5) . ?
O12 C41 1.263(7) . ?
O13 H1W 0.8499 . ?
O13 H2W 0.8500 . ?
O14 H3W 0.8501 . ?
O14 H4W 0.8499 . ?
O15 H5W 0.8499 . ?
O15 H6W 0.8500 . ?
N1 C1 1.321(6) . ?
N1 C4 1.340(6) . ?
N2 C2 1.324(8) . ?
N2 C3 1.333(7) . ?
N3 C5 1.344(6) . ?
N3 C6 1.344(6) . ?
N4 C5 1.340(6) . ?
N4 N5 1.355(5) . ?
N5 C6 1.339(5) . ?
N6 C7 1.339(6) . ?
N6 C11 1.349(7) . ?
N7 C12 1.326(6) . ?
N7 N8 1.363(5) . ?
N8 C13 1.332(6) . ?
N9 C12 1.338(6) . ?
N9 C13 1.348(6) . ?
N10 C17 1.316(6) . ?
N10 C14 1.357(6) . ?
N11 C15 1.346(8) . ?
N11 C16 1.348(9) . ?
C1 C2 1.380(8) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.411(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.462(6) . ?
C6 C7 1.458(7) . ?
C7 C8 1.372(8) . ?
C8 C9 1.403(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.467(7) . ?
C13 C14 1.464(7) . ?
C14 C15 1.360(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.381(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.498(6) . ?
C19 C24 1.367(6) . ?
C19 C20 1.383(6) . ?
C20 C21 1.397(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(7) . ?
C22 C23 1.376(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(6) . ?
C23 C25 1.505(7) . ?
C24 H24 0.9300 . ?
C26 C27 1.505(6) . ?
C27 C32 1.388(6) . ?
C27 C28 1.391(6) . ?
C28 C29 1.387(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(8) . ?
C30 C31 1.360(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.409(7) . ?
C31 C33 1.514(7) . ?
C32 H32 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
C36 C35 C40 120.0 . . ?
C36 C35 C34 123.9(4) . . ?
C40 C35 C34 116.1(4) . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 Br3 119.7(3) . . ?
C36 C37 Br3 120.3(3) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 C41 115.5(4) . . ?
C38 C39 C41 124.5(4) . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C36' C35' C40' 120.0 . . ?
C36' C35' C34 110.6(3) . . ?
C40' C35' C34 128.3(2) . . ?
C35' C36' C37' 120.0 . . ?
C35' C36' H36' 120.0 . . ?
C37' C36' H36' 120.0 . . ?
C38' C37' C36' 120.0 . . ?
C38' C37' Br3' 119.51(6) . . ?
C36' C37' Br3' 120.43(6) . . ?
C37' C38' C39' 120.0 . . ?
C37' C38' H38' 120.0 . . ?
C39' C38' H38' 120.0 . . ?
C38' C39' C40' 120.0 . . ?
C38' C39' C41 108.8(3) . . ?
C40' C39' C41 129.8(3) . . ?
C39' C40' C35' 120.0 . . ?
C39' C40' H40' 120.0 . . ?
C35' C40' H40' 120.0 . . ?
O9 Mn1 O9 180.0 2_666 . ?
O9 Mn1 O4 85.8 2_666 1_655 ?
O9 Mn1 O4 94.2 . 1_655 ?
O9 Mn1 O4 94.2 2_666 2_566 ?
O9 Mn1 O4 85.8 . 2_566 ?
O4 Mn1 O4 180.0 1_655 2_566 ?
O9 Mn1 O2 90.3 2_666 . ?
O9 Mn1 O2 89.7 . . ?
O4 Mn1 O2 83.0 1_655 . ?
O4 Mn1 O2 97.0 2_566 . ?
O9 Mn1 O2 89.7 2_666 2_666 ?
O9 Mn1 O2 90.3 . 2_666 ?
O4 Mn1 O2 97.0 1_655 2_666 ?
O4 Mn1 O2 83.0 2_566 2_666 ?
O2 Mn1 O2 180.0 . 2_666 ?
O10 Mn2 O3 93.0 . 1_655 ?
O10 Mn2 N4 106.61(9) . . ?
O3 Mn2 N4 100.01(10) 1_655 . ?
O10 Mn2 O2 98.0 . . ?
O3 Mn2 O2 114.8 1_655 . ?
N4 Mn2 O2 135.94(10) . . ?
O10 Mn2 N1 177.91(10) . . ?
O3 Mn2 N1 85.17(10) 1_655 . ?
N4 Mn2 N1 72.79(13) . . ?
O2 Mn2 N1 83.74(10) . . ?
O10 Mn2 O1 89.3 . . ?
O3 Mn2 O1 169.5 1_655 . ?
N4 Mn2 O1 89.14(10) . . ?
O2 Mn2 O1 54.6 . . ?
N1 Mn2 O1 92.64(10) . . ?
O15 Mn3 O14 94.7(2) . . ?
O15 Mn3 N5 90.25(17) . . ?
O14 Mn3 N5 124.27(17) . . ?
O15 Mn3 N7 90.70(18) . . ?
O14 Mn3 N7 94.31(18) . . ?
N5 Mn3 N7 141.18(13) . . ?
O15 Mn3 N6 105.6(2) . . ?
O14 Mn3 N6 154.67(18) . . ?
N5 Mn3 N6 71.44(14) . . ?
N7 Mn3 N6 70.97(14) . . ?
O15 Mn3 O13 166.94(16) . . ?
O14 Mn3 O13 79.41(12) . . ?
N5 Mn3 O13 83.61(10) . . ?
N7 Mn3 O13 101.33(11) . . ?
N6 Mn3 O13 83.38(12) . . ?
O15 Mn3 H3W 75.1 . . ?
O14 Mn3 H3W 22.9 . . ?
N5 Mn3 H3W 134.5 . . ?
N7 Mn3 H3W 82.9 . . ?
N6 Mn3 H3W 153.8 . . ?
O13 Mn3 H3W 101.1 . . ?
O15 Mn3 H4W 94.8 . . ?
O14 Mn3 H4W 23.2 . . ?
N5 Mn3 H4W 101.1 . . ?
N7 Mn3 H4W 117.5 . . ?
N6 Mn3 H4W 158.1 . . ?
O13 Mn3 H4W 75.2 . . ?
H3W Mn3 H4W 40.1 . . ?
O15 Mn3 H5W 22.8 . . ?
O14 Mn3 H5W 76.8 . . ?
N5 Mn3 H5W 88.9 . . ?
N7 Mn3 H5W 105.8 . . ?
N6 Mn3 H5W 126.3 . . ?
O13 Mn3 H5W 144.9 . . ?
H3W Mn3 H5W 61.4 . . ?
H4W Mn3 H5W 72.7 . . ?
O12 Mn4 O7 92.7 . 1_655 ?
O12 Mn4 N8 105.02(10) . . ?
O7 Mn4 N8 99.31(11) 1_655 . ?
O12 Mn4 O6 98.3 . . ?
O7 Mn4 O6 113.5 1_655 . ?
N8 Mn4 O6 138.50(10) . . ?
O12 Mn4 N10 177.06(10) . . ?
O7 Mn4 N10 85.60(10) 1_655 . ?
N8 Mn4 N10 72.96(14) . . ?
O6 Mn4 N10 84.58(10) . . ?
O12 Mn4 O5 90.3 . . ?
O7 Mn4 O5 168.4 1_655 . ?
N8 Mn4 O5 90.75(11) . . ?
O6 Mn4 O5 54.9 . . ?
N10 Mn4 O5 91.84(10) . . ?
O8 Mn5 O8 180.0 1_655 2_565 ?
O8 Mn5 O11 94.0 1_655 . ?
O8 Mn5 O11 86.0 2_565 . ?
O8 Mn5 O11 86.0 1_655 2_665 ?
O8 Mn5 O11 94.0 2_565 2_665 ?
O11 Mn5 O11 180.0 . 2_665 ?
O8 Mn5 O6 83.1 1_655 . ?
O8 Mn5 O6 96.9 2_565 . ?
O11 Mn5 O6 90.6 . . ?
O11 Mn5 O6 89.4 2_665 . ?
O8 Mn5 O6 96.9 1_655 2_665 ?
O8 Mn5 O6 83.1 2_565 2_665 ?
O11 Mn5 O6 89.4 . 2_665 ?
O11 Mn5 O6 90.6 2_665 2_665 ?
O6 Mn5 O6 180.0 . 2_665 ?
C18 O1 Mn2 85.66(18) . . ?
C18 O2 Mn1 138.51(17) . . ?
C18 O2 Mn2 99.20(18) . . ?
Mn1 O2 Mn2 103.8 . . ?
C25 O3 Mn2 110.9(2) . 1_455 ?
C25 O4 Mn1 151.0(3) . 1_455 ?
C26 O5 Mn4 85.94(19) . . ?
C26 O6 Mn5 139.33(18) . . ?
C26 O6 Mn4 97.5(2) . . ?
Mn5 O6 Mn4 103.8 . . ?
C33 O7 Mn4 112.1(2) . 1_455 ?
C33 O8 Mn5 148.8(3) . 1_455 ?
C34 O9 Mn1 142.2(2) . . ?
C34 O10 Mn2 126.2(2) . . ?
C41 O11 Mn5 142.4(2) . . ?
C41 O12 Mn4 125.4(2) . . ?
Mn3 O13 H1W 108.7 . . ?
Mn3 O13 H2W 139.5 . . ?
H1W O13 H2W 102.8 . . ?
Mn3 O14 H3W 78.6 . . ?
Mn3 O14 H4W 74.3 . . ?
H3W O14 H4W 116.4 . . ?
Mn3 O15 H5W 80.3 . . ?
Mn3 O15 H6W 132.3 . . ?
H5W O15 H6W 73.0 . . ?
C1 N1 C4 117.9(4) . . ?
C1 N1 Mn2 127.5(3) . . ?
C4 N1 Mn2 114.5(3) . . ?
C2 N2 C3 117.0(5) . . ?
C5 N3 C6 101.5(4) . . ?
C5 N4 N5 105.1(3) . . ?
C5 N4 Mn2 118.3(3) . . ?
N5 N4 Mn2 136.5(3) . . ?
C6 N5 N4 106.4(3) . . ?
C6 N5 Mn3 116.6(3) . . ?
N4 N5 Mn3 136.6(3) . . ?
C7 N6 C11 121.0(4) . . ?
C7 N6 Mn3 118.7(3) . . ?
C11 N6 Mn3 119.7(3) . . ?
C12 N7 N8 105.2(4) . . ?
C12 N7 Mn3 117.4(3) . . ?
N8 N7 Mn3 137.3(3) . . ?
C13 N8 N7 105.4(4) . . ?
C13 N8 Mn4 117.9(3) . . ?
N7 N8 Mn4 136.5(3) . . ?
C12 N9 C13 100.5(4) . . ?
C17 N10 C14 118.4(5) . . ?
C17 N10 Mn4 127.6(4) . . ?
C14 N10 Mn4 113.8(3) . . ?
C15 N11 C16 116.0(5) . . ?
N1 C1 C2 121.4(5) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
N2 C2 C1 122.3(5) . . ?
N2 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N2 C3 C4 121.2(5) . . ?
N2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
N1 C4 C3 120.2(4) . . ?
N1 C4 C5 115.6(4) . . ?
C3 C4 C5 124.3(4) . . ?
N4 C5 N3 113.9(4) . . ?
N4 C5 C4 118.6(4) . . ?
N3 C5 C4 127.5(4) . . ?
N5 C6 N3 113.1(4) . . ?
N5 C6 C7 118.6(4) . . ?
N3 C6 C7 128.3(4) . . ?
N6 C7 C8 121.0(5) . . ?
N6 C7 C6 113.5(4) . . ?
C8 C7 C6 125.5(5) . . ?
C7 C8 C9 118.5(6) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 118.8(6) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N6 C11 C10 120.4(5) . . ?
N6 C11 C12 112.2(4) . . ?
C10 C11 C12 127.5(5) . . ?
N7 C12 N9 114.8(4) . . ?
N7 C12 C11 118.9(4) . . ?
N9 C12 C11 126.2(4) . . ?
N8 C13 N9 114.1(4) . . ?
N8 C13 C14 119.8(4) . . ?
N9 C13 C14 126.1(4) . . ?
N10 C14 C15 120.6(5) . . ?
N10 C14 C13 115.1(4) . . ?
C15 C14 C13 124.3(5) . . ?
N11 C15 C14 122.2(6) . . ?
N11 C15 H15A 118.9 . . ?
C14 C15 H15A 118.9 . . ?
N11 C16 C17 122.3(6) . . ?
N11 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
N10 C17 C16 120.5(6) . . ?
N10 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
O1 C18 O2 120.4(3) . . ?
O1 C18 C19 120.8(3) . . ?
O2 C18 C19 118.8(3) . . ?
C24 C19 C20 121.5(4) . . ?
C24 C19 C18 120.6(4) . . ?
C20 C19 C18 117.8(4) . . ?
C19 C20 C21 118.5(4) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 Br1 120.3(4) . . ?
C20 C21 Br1 119.2(4) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 C25 118.4(4) . . ?
C24 C23 C25 121.5(5) . . ?
C19 C24 C23 119.2(4) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
O4 C25 O3 123.1(4) . . ?
O4 C25 C23 117.6(6) . . ?
O3 C25 C23 119.3(4) . . ?
O5 C26 O6 121.6(3) . . ?
O5 C26 C27 121.2(3) . . ?
O6 C26 C27 117.1(4) . . ?
C32 C27 C28 120.8(4) . . ?
C32 C27 C26 120.4(4) . . ?
C28 C27 C26 118.8(4) . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 Br2 120.0(4) . . ?
C28 C29 Br2 119.2(4) . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.8(5) . . ?
C30 C31 C33 118.7(5) . . ?
C32 C31 C33 120.5(6) . . ?
C27 C32 C31 118.6(5) . . ?
C27 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
O7 C33 O8 123.9(5) . . ?
O7 C33 C31 119.8(5) . . ?
O8 C33 C31 116.3(6) . . ?
O9 C34 O10 124.6(4) . . ?
O9 C34 C35' 124.6(4) . . ?
O10 C34 C35' 108.9(4) . . ?
O9 C34 C35 115.6(5) . . ?
O10 C34 C35 119.0(4) . . ?
C35' C34 C35 25.5(2) . . ?
O11 C41 O12 125.4(4) . . ?
O11 C41 C39' 122.7(4) . . ?
O12 C41 C39' 109.3(4) . . ?
O11 C41 C39 115.1(5) . . ?
O12 C41 C39 118.9(4) . . ?
C39' C41 C39 26.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C40 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C37 -179.2(5) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 Br3 177.5(4) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
Br3 C37 C38 C39 -177.5(4) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C39 C41 179.0(5) . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C41 C39 C40 C35 -179.1(4) . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C34 C35 C40 C39 179.3(5) . . . . ?
C40' C35' C36' C37' 0.0 . . . . ?
C34 C35' C36' C37' -169.0(2) . . . . ?
C35' C36' C37' C38' 0.0 . . . . ?
C35' C36' C37' Br3' -177.24(9) . . . . ?
C36' C37' C38' C39' 0.0 . . . . ?
Br3' C37' C38' C39' 177.27(9) . . . . ?
C37' C38' C39' C40' 0.0 . . . . ?
C37' C38' C39' C41 167.8(3) . . . . ?
C38' C39' C40' C35' 0.0 . . . . ?
C41 C39' C40' C35' -164.9(3) . . . . ?
C36' C35' C40' C39' 0.0 . . . . ?
C34 C35' C40' C39' 166.8(3) . . . . ?
O10 Mn2 O1 C18 -102.21(19) . . . . ?
O3 Mn2 O1 C18 0.74(19) 1_655 . . . ?
N4 Mn2 O1 C18 151.2(2) . . . . ?
O2 Mn2 O1 C18 -1.97(19) . . . . ?
N1 Mn2 O1 C18 78.4(2) . . . . ?
O9 Mn1 O2 C18 109.3(3) 2_666 . . . ?
O9 Mn1 O2 C18 -70.7(3) . . . . ?
O4 Mn1 O2 C18 -164.9(3) 1_655 . . . ?
O4 Mn1 O2 C18 15.1(3) 2_566 . . . ?
O2 Mn1 O2 C18 -77(100) 2_666 . . . ?
O9 Mn1 O2 Mn2 -129.0 2_666 . . . ?
O9 Mn1 O2 Mn2 51.0 . . . . ?
O4 Mn1 O2 Mn2 -43.2 1_655 . . . ?
O4 Mn1 O2 Mn2 136.8 2_566 . . . ?
O2 Mn1 O2 Mn2 45(100) 2_666 . . . ?
O10 Mn2 O2 C18 85.43(19) . . . . ?
O3 Mn2 O2 C18 -177.52(19) 1_655 . . . ?
N4 Mn2 O2 C18 -38.6(2) . . . . ?
N1 Mn2 O2 C18 -95.8(2) . . . . ?
O1 Mn2 O2 C18 1.94(19) . . . . ?
O10 Mn2 O2 Mn1 -59.8 . . . . ?
O3 Mn2 O2 Mn1 37.3 1_655 . . . ?
N4 Mn2 O2 Mn1 176.22(14) . . . . ?
N1 Mn2 O2 Mn1 118.99(10) . . . . ?
O1 Mn2 O2 Mn1 -143.3 . . . . ?
O12 Mn4 O5 C26 101.5(2) . . . . ?
O7 Mn4 O5 C26 -3.48(19) 1_655 . . . ?
N8 Mn4 O5 C26 -153.5(2) . . . . ?
O6 Mn4 O5 C26 1.59(19) . . . . ?
N10 Mn4 O5 C26 -80.5(2) . . . . ?
O8 Mn5 O6 C26 164.0(3) 1_655 . . . ?
O8 Mn5 O6 C26 -16.0(3) 2_565 . . . ?
O11 Mn5 O6 C26 70.1(3) . . . . ?
O11 Mn5 O6 C26 -109.9(3) 2_665 . . . ?
O6 Mn5 O6 C26 173(100) 2_665 . . . ?
O8 Mn5 O6 Mn4 44.5 1_655 . . . ?
O8 Mn5 O6 Mn4 -135.5 2_565 . . . ?
O11 Mn5 O6 Mn4 -49.5 . . . . ?
O11 Mn5 O6 Mn4 130.5 2_665 . . . ?
O6 Mn5 O6 Mn4 53(100) 2_665 . . . ?
O12 Mn4 O6 C26 -86.04(19) . . . . ?
O7 Mn4 O6 C26 177.35(19) 1_655 . . . ?
N8 Mn4 O6 C26 38.0(2) . . . . ?
N10 Mn4 O6 C26 94.6(2) . . . . ?
O5 Mn4 O6 C26 -1.54(19) . . . . ?
O12 Mn4 O6 Mn5 59.1 . . . . ?
O7 Mn4 O6 Mn5 -37.5 1_655 . . . ?
N8 Mn4 O6 Mn5 -176.87(15) . . . . ?
N10 Mn4 O6 Mn5 -120.33(10) . . . . ?
O5 Mn4 O6 Mn5 143.6 . . . . ?
O9 Mn1 O9 C34 162(100) 2_666 . . . ?
O4 Mn1 O9 C34 64.3(5) 1_655 . . . ?
O4 Mn1 O9 C34 -115.7(5) 2_566 . . . ?
O2 Mn1 O9 C34 -18.7(5) . . . . ?
O2 Mn1 O9 C34 161.3(5) 2_666 . . . ?
O3 Mn2 O10 C34 -85.2(3) 1_655 . . . ?
N4 Mn2 O10 C34 173.4(3) . . . . ?
O2 Mn2 O10 C34 30.4(3) . . . . ?
N1 Mn2 O10 C34 -114(3) . . . . ?
O1 Mn2 O10 C34 84.5(3) . . . . ?
O8 Mn5 O11 C41 -65.9(5) 1_655 . . . ?
O8 Mn5 O11 C41 114.1(5) 2_565 . . . ?
O11 Mn5 O11 C41 -24(86) 2_665 . . . ?
O6 Mn5 O11 C41 17.2(5) . . . . ?
O6 Mn5 O11 C41 -162.8(5) 2_665 . . . ?
O7 Mn4 O12 C41 81.2(4) 1_655 . . . ?
N8 Mn4 O12 C41 -178.4(4) . . . . ?
O6 Mn4 O12 C41 -33.0(4) . . . . ?
N10 Mn4 O12 C41 135(2) . . . . ?
O5 Mn4 O12 C41 -87.5(4) . . . . ?
O10 Mn2 N1 C1 107(2) . . . . ?
O3 Mn2 N1 C1 79.1(4) 1_655 . . . ?
N4 Mn2 N1 C1 -178.9(4) . . . . ?
O2 Mn2 N1 C1 -36.6(4) . . . . ?
O1 Mn2 N1 C1 -90.6(4) . . . . ?
O10 Mn2 N1 C4 -70(3) . . . . ?
O3 Mn2 N1 C4 -98.5(3) 1_655 . . . ?
N4 Mn2 N1 C4 3.5(3) . . . . ?
O2 Mn2 N1 C4 145.8(3) . . . . ?
O1 Mn2 N1 C4 91.8(3) . . . . ?
O10 Mn2 N4 C5 173.2(3) . . . . ?
O3 Mn2 N4 C5 77.0(3) 1_655 . . . ?
O2 Mn2 N4 C5 -65.7(4) . . . . ?
N1 Mn2 N4 C5 -4.7(3) . . . . ?
O1 Mn2 N4 C5 -97.7(3) . . . . ?
O10 Mn2 N4 N5 -1.3(4) . . . . ?
O3 Mn2 N4 N5 -97.5(4) 1_655 . . . ?
O2 Mn2 N4 N5 119.8(4) . . . . ?
N1 Mn2 N4 N5 -179.2(4) . . . . ?
O1 Mn2 N4 N5 87.8(4) . . . . ?
C5 N4 N5 C6 -0.3(5) . . . . ?
Mn2 N4 N5 C6 174.7(3) . . . . ?
C5 N4 N5 Mn3 171.3(3) . . . . ?
Mn2 N4 N5 Mn3 -13.7(7) . . . . ?
O15 Mn3 N5 C6 -114.8(4) . . . . ?
O14 Mn3 N5 C6 149.3(3) . . . . ?
N7 Mn3 N5 C6 -23.3(4) . . . . ?
N6 Mn3 N5 C6 -8.4(3) . . . . ?
O13 Mn3 N5 C6 76.8(3) . . . . ?
O15 Mn3 N5 N4 74.3(4) . . . . ?
O14 Mn3 N5 N4 -21.7(5) . . . . ?
N7 Mn3 N5 N4 165.7(4) . . . . ?
N6 Mn3 N5 N4 -179.3(5) . . . . ?
O13 Mn3 N5 N4 -94.2(4) . . . . ?
O15 Mn3 N6 C7 94.6(5) . . . . ?
O14 Mn3 N6 C7 -123.1(5) . . . . ?
N5 Mn3 N6 C7 9.7(4) . . . . ?
N7 Mn3 N6 C7 179.8(5) . . . . ?
O13 Mn3 N6 C7 -75.7(5) . . . . ?
O15 Mn3 N6 C11 -94.0(5) . . . . ?
O14 Mn3 N6 C11 48.4(7) . . . . ?
N5 Mn3 N6 C11 -178.8(5) . . . . ?
N7 Mn3 N6 C11 -8.7(4) . . . . ?
O13 Mn3 N6 C11 95.7(5) . . . . ?
O15 Mn3 N7 C12 112.4(4) . . . . ?
O14 Mn3 N7 C12 -152.8(4) . . . . ?
N5 Mn3 N7 C12 21.1(5) . . . . ?
N6 Mn3 N7 C12 6.1(4) . . . . ?
O13 Mn3 N7 C12 -72.8(4) . . . . ?
O15 Mn3 N7 N8 -68.9(5) . . . . ?
O14 Mn3 N7 N8 26.0(5) . . . . ?
N5 Mn3 N7 N8 -160.1(4) . . . . ?
N6 Mn3 N7 N8 -175.2(5) . . . . ?
O13 Mn3 N7 N8 106.0(4) . . . . ?
C12 N7 N8 C13 -0.4(5) . . . . ?
Mn3 N7 N8 C13 -179.2(4) . . . . ?
C12 N7 N8 Mn4 -173.7(4) . . . . ?
Mn3 N7 N8 Mn4 7.5(7) . . . . ?
O12 Mn4 N8 C13 -172.2(3) . . . . ?
O7 Mn4 N8 C13 -76.8(3) 1_655 . . . ?
O6 Mn4 N8 C13 65.9(4) . . . . ?
N10 Mn4 N8 C13 5.6(3) . . . . ?
O5 Mn4 N8 C13 97.3(3) . . . . ?
O12 Mn4 N8 N7 0.5(4) . . . . ?
O7 Mn4 N8 N7 95.8(4) 1_655 . . . ?
O6 Mn4 N8 N7 -121.4(4) . . . . ?
N10 Mn4 N8 N7 178.3(5) . . . . ?
O5 Mn4 N8 N7 -90.0(4) . . . . ?
O12 Mn4 N10 C17 -132.7(18) . . . . ?
O7 Mn4 N10 C17 -78.5(4) 1_655 . . . ?
N8 Mn4 N10 C17 -179.6(5) . . . . ?
O6 Mn4 N10 C17 35.7(4) . . . . ?
O5 Mn4 N10 C17 90.1(4) . . . . ?
O12 Mn4 N10 C14 41(2) . . . . ?
O7 Mn4 N10 C14 95.2(3) 1_655 . . . ?
N8 Mn4 N10 C14 -5.9(3) . . . . ?
O6 Mn4 N10 C14 -150.6(3) . . . . ?
O5 Mn4 N10 C14 -96.2(3) . . . . ?
C4 N1 C1 C2 0.8(7) . . . . ?
Mn2 N1 C1 C2 -176.7(4) . . . . ?
C3 N2 C2 C1 0.0(8) . . . . ?
N1 C1 C2 N2 -0.4(9) . . . . ?
C2 N2 C3 C4 0.0(7) . . . . ?
C1 N1 C4 C3 -0.8(6) . . . . ?
Mn2 N1 C4 C3 177.1(3) . . . . ?
C1 N1 C4 C5 -179.9(4) . . . . ?
Mn2 N1 C4 C5 -2.0(5) . . . . ?
N2 C3 C4 N1 0.4(7) . . . . ?
N2 C3 C4 C5 179.4(4) . . . . ?
N5 N4 C5 N3 -0.8(5) . . . . ?
Mn2 N4 C5 N3 -176.9(3) . . . . ?
N5 N4 C5 C4 -178.4(4) . . . . ?
Mn2 N4 C5 C4 5.5(5) . . . . ?
C6 N3 C5 N4 1.5(5) . . . . ?
C6 N3 C5 C4 178.9(5) . . . . ?
N1 C4 C5 N4 -2.1(6) . . . . ?
C3 C4 C5 N4 178.9(4) . . . . ?
N1 C4 C5 N3 -179.3(4) . . . . ?
C3 C4 C5 N3 1.6(8) . . . . ?
N4 N5 C6 N3 1.3(5) . . . . ?
Mn3 N5 C6 N3 -172.3(3) . . . . ?
N4 N5 C6 C7 -179.7(5) . . . . ?
Mn3 N5 C6 C7 6.8(6) . . . . ?
C5 N3 C6 N5 -1.7(5) . . . . ?
C5 N3 C6 C7 179.4(5) . . . . ?
C11 N6 C7 C8 -1.6(10) . . . . ?
Mn3 N6 C7 C8 169.7(6) . . . . ?
C11 N6 C7 C6 179.2(6) . . . . ?
Mn3 N6 C7 C6 -9.5(7) . . . . ?
N5 C6 C7 N6 1.7(8) . . . . ?
N3 C6 C7 N6 -179.4(5) . . . . ?
N5 C6 C7 C8 -177.5(7) . . . . ?
N3 C6 C7 C8 1.4(11) . . . . ?
N6 C7 C8 C9 -2.1(12) . . . . ?
C6 C7 C8 C9 177.0(8) . . . . ?
C7 C8 C9 C10 7.9(14) . . . . ?
C8 C9 C10 C11 -10.1(15) . . . . ?
C7 N6 C11 C10 -0.6(11) . . . . ?
Mn3 N6 C11 C10 -171.8(6) . . . . ?
C7 N6 C11 C12 -179.0(6) . . . . ?
Mn3 N6 C11 C12 9.7(7) . . . . ?
C9 C10 C11 N6 6.5(13) . . . . ?
C9 C10 C11 C12 -175.3(8) . . . . ?
N8 N7 C12 N9 0.0(6) . . . . ?
Mn3 N7 C12 N9 179.2(4) . . . . ?
N8 N7 C12 C11 177.5(5) . . . . ?
Mn3 N7 C12 C11 -3.4(7) . . . . ?
C13 N9 C12 N7 0.3(6) . . . . ?
C13 N9 C12 C11 -176.9(6) . . . . ?
N6 C11 C12 N7 -4.1(9) . . . . ?
C10 C11 C12 N7 177.6(7) . . . . ?
N6 C11 C12 N9 173.1(6) . . . . ?
C10 C11 C12 N9 -5.2(12) . . . . ?
N7 N8 C13 N9 0.6(5) . . . . ?
Mn4 N8 C13 N9 175.4(3) . . . . ?
N7 N8 C13 C14 -179.6(4) . . . . ?
Mn4 N8 C13 C14 -4.8(6) . . . . ?
C12 N9 C13 N8 -0.6(6) . . . . ?
C12 N9 C13 C14 179.7(5) . . . . ?
C17 N10 C14 C15 -0.9(7) . . . . ?
Mn4 N10 C14 C15 -175.2(4) . . . . ?
C17 N10 C14 C13 179.9(5) . . . . ?
Mn4 N10 C14 C13 5.6(5) . . . . ?
N8 C13 C14 N10 -0.9(6) . . . . ?
N9 C13 C14 N10 178.9(4) . . . . ?
N8 C13 C14 C15 179.9(5) . . . . ?
N9 C13 C14 C15 -0.4(8) . . . . ?
C16 N11 C15 C14 -1.3(8) . . . . ?
N10 C14 C15 N11 1.3(8) . . . . ?
C13 C14 C15 N11 -179.5(5) . . . . ?
C15 N11 C16 C17 0.9(9) . . . . ?
C14 N10 C17 C16 0.5(8) . . . . ?
Mn4 N10 C17 C16 173.9(4) . . . . ?
N11 C16 C17 N10 -0.5(9) . . . . ?
Mn2 O1 C18 O2 3.2(3) . . . . ?
Mn2 O1 C18 C19 -174.6(4) . . . . ?
Mn1 O2 C18 O1 119.5(3) . . . . ?
Mn2 O2 C18 O1 -3.7(4) . . . . ?
Mn1 O2 C18 C19 -62.6(5) . . . . ?
Mn2 O2 C18 C19 174.2(3) . . . . ?
O1 C18 C19 C24 -18.1(6) . . . . ?
O2 C18 C19 C24 164.0(3) . . . . ?
O1 C18 C19 C20 164.1(4) . . . . ?
O2 C18 C19 C20 -13.8(5) . . . . ?
C24 C19 C20 C21 -0.4(6) . . . . ?
C18 C19 C20 C21 177.4(4) . . . . ?
C19 C20 C21 C22 -1.7(6) . . . . ?
C19 C20 C21 Br1 -179.1(3) . . . . ?
C20 C21 C22 C23 2.8(7) . . . . ?
Br1 C21 C22 C23 -179.8(3) . . . . ?
C21 C22 C23 C24 -1.7(7) . . . . ?
C21 C22 C23 C25 179.5(4) . . . . ?
C20 C19 C24 C23 1.4(6) . . . . ?
C18 C19 C24 C23 -176.3(4) . . . . ?
C22 C23 C24 C19 -0.4(6) . . . . ?
C25 C23 C24 C19 178.3(4) . . . . ?
Mn1 O4 C25 O3 -43.3(7) 1_455 . . . ?
Mn1 O4 C25 C23 138.8(4) 1_455 . . . ?
Mn2 O3 C25 O4 -11.5(5) 1_455 . . . ?
Mn2 O3 C25 C23 166.3(3) 1_455 . . . ?
C22 C23 C25 O4 14.5(6) . . . . ?
C24 C23 C25 O4 -164.2(4) . . . . ?
C22 C23 C25 O3 -163.4(4) . . . . ?
C24 C23 C25 O3 17.9(6) . . . . ?
Mn4 O5 C26 O6 -2.7(3) . . . . ?
Mn4 O5 C26 C27 173.8(4) . . . . ?
Mn5 O6 C26 O5 -118.5(3) . . . . ?
Mn4 O6 C26 O5 3.0(4) . . . . ?
Mn5 O6 C26 C27 64.8(5) . . . . ?
Mn4 O6 C26 C27 -173.6(3) . . . . ?
O5 C26 C27 C32 18.2(6) . . . . ?
O6 C26 C27 C32 -165.2(4) . . . . ?
O5 C26 C27 C28 -162.4(4) . . . . ?
O6 C26 C27 C28 14.2(5) . . . . ?
C32 C27 C28 C29 1.2(6) . . . . ?
C26 C27 C28 C29 -178.2(4) . . . . ?
C27 C28 C29 C30 1.3(7) . . . . ?
C27 C28 C29 Br2 179.2(3) . . . . ?
C28 C29 C30 C31 -2.9(7) . . . . ?
Br2 C29 C30 C31 179.3(4) . . . . ?
C29 C30 C31 C32 1.9(7) . . . . ?
C29 C30 C31 C33 -179.5(4) . . . . ?
C28 C27 C32 C31 -2.1(6) . . . . ?
C26 C27 C32 C31 177.3(4) . . . . ?
C30 C31 C32 C27 0.5(7) . . . . ?
C33 C31 C32 C27 -178.1(4) . . . . ?
Mn4 O7 C33 O8 10.2(6) 1_455 . . . ?
Mn4 O7 C33 C31 -167.4(4) 1_455 . . . ?
Mn5 O8 C33 O7 44.4(8) 1_455 . . . ?
Mn5 O8 C33 C31 -137.9(4) 1_455 . . . ?
C30 C31 C33 O7 162.7(4) . . . . ?
C32 C31 C33 O7 -18.6(7) . . . . ?
C30 C31 C33 O8 -15.0(7) . . . . ?
C32 C31 C33 O8 163.6(4) . . . . ?
Mn1 O9 C34 O10 -19.7(9) . . . . ?
Mn1 O9 C34 C35' 177.82(13) . . . . ?
Mn1 O9 C34 C35 150.1(3) . . . . ?
Mn2 O10 C34 O9 10.5(7) . . . . ?
Mn2 O10 C34 C35' 175.33(14) . . . . ?
Mn2 O10 C34 C35 -159.0(3) . . . . ?
C36' C35' C34 O9 -18.2(6) . . . . ?
C40' C35' C34 O9 174.0(3) . . . . ?
C36' C35' C34 O10 177.0(3) . . . . ?
C40' C35' C34 O10 9.2(6) . . . . ?
C36' C35' C34 C35 58.8(4) . . . . ?
C40' C35' C34 C35 -109.0(5) . . . . ?
C36 C35 C34 O9 -20.0(6) . . . . ?
C40 C35 C34 O9 160.7(4) . . . . ?
C36 C35 C34 O10 150.4(4) . . . . ?
C40 C35 C34 O10 -28.9(6) . . . . ?
C36 C35 C34 C35' -137.2(6) . . . . ?
C40 C35 C34 C35' 43.5(4) . . . . ?
Mn5 O11 C41 O12 18.4(10) . . . . ?
Mn5 O11 C41 C39' 178.18(12) . . . . ?
Mn5 O11 C41 C39 -152.8(3) . . . . ?
Mn4 O12 C41 O11 -6.9(8) . . . . ?
Mn4 O12 C41 C39' -168.95(17) . . . . ?
Mn4 O12 C41 C39 163.9(3) . . . . ?
C38' C39' C41 O11 23.7(6) . . . . ?
C40' C39' C41 O11 -170.1(4) . . . . ?
C38' C39' C41 O12 -173.7(3) . . . . ?
C40' C39' C41 O12 -7.5(6) . . . . ?
C38' C39' C41 C39 -57.2(4) . . . . ?
C40' C39' C41 C39 109.0(5) . . . . ?
C40 C39 C41 O11 -155.5(4) . . . . ?
C38 C39 C41 O11 25.5(6) . . . . ?
C40 C39 C41 O12 32.7(6) . . . . ?
C38 C39 C41 O12 -146.3(4) . . . . ?
C40 C39 C41 C39' -42.0(3) . . . . ?
C38 C39 C41 C39' 139.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.034
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.094

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.005 696 206 ' '
_platon_squeeze_details          
;
;

# start Validation Reply Form
_vrf_PLAT420                     
;
PROBLEM: D-H Without Acceptor O13 - H1W
         D-H Without Acceptor O13 - H2W
         D-H Without Acceptor O15 - H5W
         D-H Without Acceptor O15 - H6W
RESPONSE: There is large solvent accessible void volumes in the crystal
of 5 which are occupied by highly disordered free water 
molecules. No satisfactory disorder model could be achieved,
and therefore the SQUEEZE program implemented in PLATON
was used to remove these electron densities.
Thus, the potential hydrogen bond acceptors have probably been deleted.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_complex6
_database_code_depnum_ccdc_archive 'CCDC 1012971'
_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C26 H21 Mn2 N11 O10'

_chemical_formula_weight         757.42



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'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/c



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   16.001(3)

_cell_length_b                   10.142(2)

_cell_length_c                   19.287(4)

_cell_angle_alpha                90.00

_cell_angle_beta                 101.27(3)

_cell_angle_gamma                90.00

_cell_volume                     3069.5(11)

_cell_formula_units_Z            4

_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    8570

_cell_measurement_theta_min      1.8409

_cell_measurement_theta_max      27.8764



_exptl_crystal_description       BLOCK

_exptl_crystal_colour            YELLOW

_exptl_crystal_size_max          0.37

_exptl_crystal_size_mid          0.28

_exptl_crystal_size_min          0.24

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.639

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1536

_exptl_absorpt_coefficient_mu    0.898

_exptl_absorpt_correction_type   MULTI-SCAN

_exptl_absorpt_correction_T_min  0.7323

_exptl_absorpt_correction_T_max  0.8133

_exptl_absorpt_process_details   SADABS



_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  'Bruker P4'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean none

_diffrn_standards_number         none

_diffrn_standards_interval_count none

_diffrn_standards_interval_time  none

_diffrn_standards_decay_%        none

_diffrn_reflns_number            16294

_diffrn_reflns_av_R_equivalents  0.0340

_diffrn_reflns_av_sigmaI/netI    0.0370

_diffrn_reflns_limit_h_min       -19

_diffrn_reflns_limit_h_max       19

_diffrn_reflns_limit_k_min       -8

_diffrn_reflns_limit_k_max       12

_diffrn_reflns_limit_l_min       -23

_diffrn_reflns_limit_l_max       22

_diffrn_reflns_theta_min         2.15

_diffrn_reflns_theta_max         25.50

_reflns_number_total             5597

_reflns_number_gt                4996

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker XSCANS'

_computing_cell_refinement       'Bruker XSCANS'

_computing_data_reduction        'Bruker SHELXTL'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_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.

DELU, SIMU, and ISOR restraints are employed for the refinement of 
O9 O10 C14 > C17 N11 N10.
;



_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)+(0.0798P)²+4.4999P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    CONSTR

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         5597

_refine_ls_number_parameters     439

_refine_ls_number_restraints     96

_refine_ls_R_factor_all          0.0679

_refine_ls_R_factor_gt           0.0594

_refine_ls_wR_factor_ref         0.1564

_refine_ls_wR_factor_gt          0.1487

_refine_ls_goodness_of_fit_ref   1.087

_refine_ls_restrained_S_all      1.131

_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






































































Mn1 Mn 0.29321(4) 0.96302(5) 0.46873(3) 0.02638(18) Uani 1 1 d . . .
Mn2 Mn 0.22380(4) 0.80526(5) 0.65689(3) 0.02926(19) Uani 1 1 d . . .
O1 O 0.3574(2) 0.8177(2) 0.53525(16) 0.0390(7) Uani 1 1 d . . .
O2 O 0.32177(19) 0.7014(3) 0.62310(15) 0.0380(7) Uani 1 1 d . . .
O3 O 0.3174(3) 0.2099(3) 0.61002(19) 0.0599(10) Uani 1 1 d . . .
O4 O 0.3682(2) 0.1142(3) 0.52275(17) 0.0425(7) Uani 1 1 d . . .
O5 O 0.4509(3) 0.3748(4) 0.3343(2) 0.0802(13) Uani 1 1 d . . .
H5 H 0.4620 0.3889 0.2952 0.120 Uiso 1 1 calc R . .
O6 O 0.4251(4) 0.5846(4) 0.3267(2) 0.107(2) Uani 1 1 d . . .
O7 O 0.3001(2) 0.9868(3) 0.69142(17) 0.0474(8) Uani 1 1 d . . .
H1W H 0.2807 1.0505 0.6643 0.071 Uiso 1 1 d R . .
H2W H 0.3338 0.9821 0.7313 0.071 Uiso 1 1 d R . .
O8 O 0.13765(16) 0.6415(2) 0.61163(14) 0.0569(9) Uani 1 1 d . . .
H3W H 0.1336 0.6272 0.5677 0.085 Uiso 1 1 d R . .
H4W H 0.1514 0.6008 0.6507 0.085 Uiso 1 1 d R . .
O9 O 0.05982(16) 0.6829(2) 0.46935(14) 0.0622(10) Uani 1 1 d RU . .
H5W H 0.1062 0.6586 0.4581 0.093 Uiso 1 1 d R . .
H6W H 0.0139 0.7133 0.4449 0.093 Uiso 1 1 d R . .
O10 O 0.1691(4) 0.3688(5) 0.6380(3) 0.1110(18) Uani 1 1 d U . .
H7W H 0.2085 0.3116 0.6417 0.166 Uiso 1 1 d R . .
H8W H 0.1351 0.3092 0.6185 0.166 Uiso 1 1 d R . .
N1 N 0.4801(3) 0.5576(6) 0.7842(2) 0.0756(16) Uani 1 1 d . . .
N2 N 0.3832(2) 0.5357(3) 0.88775(16) 0.0280(7) Uani 1 1 d . . .
N3 N 0.2369(2) 0.6721(3) 0.88134(17) 0.0299(7) Uani 1 1 d . . .
N4 N 0.16401(19) 0.7451(3) 0.86394(17) 0.0299(7) Uani 1 1 d . . .
N5 N 0.2290(2) 0.7409(3) 0.77004(17) 0.0327(7) Uani 1 1 d . . .
N6 N 0.1129(2) 0.9003(3) 0.69362(17) 0.0303(7) Uani 1 1 d . . .
N7 N 0.1579(2) 0.9382(3) 0.57165(17) 0.0327(7) Uani 1 1 d . . .
N8 N 0.1806(2) 0.9926(3) 0.51412(17) 0.0337(7) Uani 1 1 d . . .
N9 N 0.0747(2) 1.1155(4) 0.54123(19) 0.0441(9) Uani 1 1 d . . .
N10 N 0.2062(2) 1.1432(4) 0.40633(18) 0.0403(8) Uani 1 1 d U . .
N11 N 0.1139(5) 1.3702(7) 0.3658(4) 0.113(2) Uani 1 1 d U . .
C1 C 0.4581(2) 0.4749(4) 0.8935(2) 0.0351(9) Uani 1 1 d . . .
H1 H 0.4788 0.4253 0.9338 0.042 Uiso 1 1 calc R . .
C2 C 0.5054(3) 0.4834(6) 0.8419(3) 0.0585(14) Uani 1 1 d . . .
H2 H 0.5562 0.4366 0.8469 0.070 Uiso 1 1 calc R . .
C3 C 0.4045(3) 0.6175(7) 0.7777(3) 0.0671(17) Uani 1 1 d . . .
H3 H 0.3845 0.6683 0.7377 0.080 Uiso 1 1 calc R . .
C4 C 0.3557(2) 0.6057(4) 0.8286(2) 0.0351(9) Uani 1 1 d . . .
C5 C 0.2740(2) 0.6727(4) 0.8251(2) 0.0303(8) Uani 1 1 d . . .
C6 C 0.1615(2) 0.7834(4) 0.79747(19) 0.0272(8) Uani 1 1 d . . .
C7 C 0.0944(2) 0.8651(4) 0.7556(2) 0.0301(8) Uani 1 1 d . . .
C8 C 0.0198(3) 0.9072(4) 0.7761(2) 0.0375(9) Uani 1 1 d . . .
H8A H 0.0069 0.8812 0.8191 0.045 Uiso 1 1 calc R . .
C9 C -0.0341(3) 0.9885(5) 0.7305(3) 0.0472(11) Uani 1 1 d . . .
H9 H -0.0846 1.0172 0.7425 0.057 Uiso 1 1 calc R . .
C10 C -0.0139(3) 1.0278(5) 0.6671(3) 0.0465(11) Uani 1 1 d . . .
H10 H -0.0498 1.0839 0.6367 0.056 Uiso 1 1 calc R . .
C11 C 0.0609(2) 0.9817(4) 0.6499(2) 0.0336(9) Uani 1 1 d . . .
C12 C 0.0948(3) 1.0136(4) 0.5861(2) 0.0355(9) Uani 1 1 d . . .
C13 C 0.1306(3) 1.0979(4) 0.4976(2) 0.0386(10) Uani 1 1 d . . .
C14 C 0.1440(3) 1.1833(5) 0.4396(3) 0.0501(11) Uani 1 1 d U . .
C15 C 0.0992(5) 1.2958(7) 0.4189(4) 0.0915(19) Uani 1 1 d U . .
H15 H 0.0567 1.3213 0.4428 0.110 Uiso 1 1 calc R . .
C16 C 0.1740(5) 1.3279(7) 0.3318(4) 0.0922(19) Uani 1 1 d U . .
H16 H 0.1844 1.3753 0.2931 0.111 Uiso 1 1 calc R . .
C17 C 0.2206(4) 1.2167(5) 0.3526(3) 0.0570(12) Uani 1 1 d U . .
H17 H 0.2632 1.1918 0.3286 0.068 Uiso 1 1 calc R . .
C18 C 0.3462(2) 0.7103(3) 0.5651(2) 0.0274(8) Uani 1 1 d . . .
C19 C 0.3642(2) 0.5854(3) 0.5293(2) 0.0267(8) Uani 1 1 d . . .
C20 C 0.3522(3) 0.4636(3) 0.5597(2) 0.0294(8) Uani 1 1 d . . .
H20 H 0.3350 0.4604 0.6030 0.035 Uiso 1 1 calc R . .
C21 C 0.3659(3) 0.3471(4) 0.5256(2) 0.0323(8) Uani 1 1 d . . .
C22 C 0.3922(3) 0.3537(4) 0.4614(2) 0.0372(9) Uani 1 1 d . . .
H22 H 0.4025 0.2760 0.4388 0.045 Uiso 1 1 calc R . .
C23 C 0.4034(3) 0.4738(4) 0.4299(2) 0.0343(9) Uani 1 1 d . . .
C24 C 0.3895(2) 0.5902(4) 0.4648(2) 0.0318(8) Uani 1 1 d . . .
H24 H 0.3975 0.6713 0.4446 0.038 Uiso 1 1 calc R . .
C25 C 0.3490(3) 0.2142(4) 0.5563(2) 0.0399(10) Uani 1 1 d . . .
C26 C 0.4264(3) 0.4825(5) 0.3592(3) 0.0485(11) Uani 1 1 d . . .






_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag



















































































Mn1 O1 2.087(3) . ?
Mn1 O4 2.094(3) 1_565 ?
Mn1 N8 2.172(3) . ?
Mn1 N3 2.222(3) 4_575 ?
Mn1 N2 2.322(3) 4_575 ?
Mn1 N10 2.464(4) . ?
Mn2 O2 2.095(3) . ?
Mn2 O8 2.225(3) . ?
Mn2 N7 2.226(3) . ?
Mn2 O7 2.237(3) . ?
Mn2 N6 2.253(3) . ?
Mn2 N5 2.264(3) . ?
O1 C18 1.261(4) . ?
O2 C18 1.259(5) . ?
O3 C25 1.239(6) . ?
O4 C25 1.273(5) . ?
O4 Mn1 2.094(3) 1_545 ?
O5 C26 1.285(6) . ?
O5 H5 0.8200 . ?
O6 C26 1.209(6) . ?
O7 H1W 0.8500 . ?
O7 H2W 0.8499 . ?
O8 H3W 0.8500 . ?
O8 H4W 0.8500 . ?
O9 H5W 0.8501 . ?
O9 H6W 0.8500 . ?
O10 H7W 0.8500 . ?
O10 H8W 0.8499 . ?
N1 C3 1.337(6) . ?
N1 C2 1.338(7) . ?
N2 C1 1.334(5) . ?
N2 C4 1.343(5) . ?
N2 Mn1 2.322(3) 4_576 ?
N3 C5 1.334(5) . ?
N3 N4 1.366(4) . ?
N3 Mn1 2.222(3) 4_576 ?
N4 C6 1.333(5) . ?
N5 C5 1.351(5) . ?
N5 C6 1.362(5) . ?
N6 C7 1.335(5) . ?
N6 C11 1.345(5) . ?
N7 C12 1.338(5) . ?
N7 N8 1.352(4) . ?
N8 C13 1.335(5) . ?
N9 C12 1.345(5) . ?
N9 C13 1.355(5) . ?
N10 C17 1.333(6) . ?
N10 C14 1.348(6) . ?
N11 C15 1.330(8) . ?
N11 C16 1.334(9) . ?
C1 C2 1.365(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.374(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.463(5) . ?
C6 C7 1.466(5) . ?
C7 C8 1.395(5) . ?
C8 C9 1.380(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.383(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.475(6) . ?
C13 C14 1.463(6) . ?
C14 C15 1.364(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.497(5) . ?
C19 C24 1.382(5) . ?
C19 C20 1.396(5) . ?
C20 C21 1.390(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(6) . ?
C21 C25 1.517(5) . ?
C22 C23 1.388(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(5) . ?
C23 C26 1.482(6) . ?
C24 H24 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

















































































































































O1 Mn1 O4 92.62(12) . 1_565 ?
O1 Mn1 N8 101.38(12) . . ?
O4 Mn1 N8 97.92(13) 1_565 . ?
O1 Mn1 N3 96.24(12) . 4_575 ?
O4 Mn1 N3 159.52(12) 1_565 4_575 ?
N8 Mn1 N3 98.37(13) . 4_575 ?
O1 Mn1 N2 97.01(12) . 4_575 ?
O4 Mn1 N2 87.73(12) 1_565 4_575 ?
N8 Mn1 N2 160.45(12) . 4_575 ?
N3 Mn1 N2 72.91(11) 4_575 4_575 ?
O1 Mn1 N10 170.74(12) . . ?
O4 Mn1 N10 85.08(13) 1_565 . ?
N8 Mn1 N10 70.15(12) . . ?
N3 Mn1 N10 88.86(12) 4_575 . ?
N2 Mn1 N10 91.87(11) 4_575 . ?
O2 Mn2 O8 86.94(11) . . ?
O2 Mn2 N7 110.50(12) . . ?
O8 Mn2 N7 89.68(12) . . ?
O2 Mn2 O7 96.23(12) . . ?
O8 Mn2 O7 172.40(11) . . ?
N7 Mn2 O7 82.74(13) . . ?
O2 Mn2 N6 175.13(12) . . ?
O8 Mn2 N6 88.68(11) . . ?
N7 Mn2 N6 71.59(11) . . ?
O7 Mn2 N6 88.38(12) . . ?
O2 Mn2 N5 105.44(12) . . ?
O8 Mn2 N5 93.79(11) . . ?
N7 Mn2 N5 144.02(12) . . ?
O7 Mn2 N5 92.02(12) . . ?
N6 Mn2 N5 72.71(12) . . ?
C18 O1 Mn1 142.5(3) . . ?
C18 O2 Mn2 128.4(2) . . ?
C25 O4 Mn1 131.7(3) . 1_545 ?
C26 O5 H5 109.5 . . ?
Mn2 O7 H1W 109.3 . . ?
Mn2 O7 H2W 115.9 . . ?
H1W O7 H2W 133.6 . . ?
Mn2 O8 H3W 116.1 . . ?
Mn2 O8 H4W 88.9 . . ?
H3W O8 H4W 139.3 . . ?
H5W O9 H6W 131.9 . . ?
H7W O10 H8W 87.3 . . ?
C3 N1 C2 117.1(4) . . ?
C1 N2 C4 117.1(3) . . ?
C1 N2 Mn1 127.7(3) . 4_576 ?
C4 N2 Mn1 115.2(2) . 4_576 ?
C5 N3 N4 107.0(3) . . ?
C5 N3 Mn1 116.1(2) . 4_576 ?
N4 N3 Mn1 136.1(2) . 4_576 ?
C6 N4 N3 105.0(3) . . ?
C5 N5 C6 101.4(3) . . ?
C5 N5 Mn2 145.0(3) . . ?
C6 N5 Mn2 113.6(2) . . ?
C7 N6 C11 120.5(3) . . ?
C7 N6 Mn2 119.5(2) . . ?
C11 N6 Mn2 119.6(2) . . ?
C12 N7 N8 105.8(3) . . ?
C12 N7 Mn2 117.4(3) . . ?
N8 N7 Mn2 133.5(2) . . ?
C13 N8 N7 106.1(3) . . ?
C13 N8 Mn1 121.3(3) . . ?
N7 N8 Mn1 130.7(2) . . ?
C12 N9 C13 101.2(3) . . ?
C17 N10 C14 117.2(4) . . ?
C17 N10 Mn1 128.9(3) . . ?
C14 N10 Mn1 113.0(3) . . ?
C15 N11 C16 116.6(5) . . ?
N2 C1 C2 121.8(4) . . ?
N2 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N1 C2 C1 121.4(4) . . ?
N1 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
N1 C3 C4 121.5(5) . . ?
N1 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
N2 C4 C3 121.0(4) . . ?
N2 C4 C5 115.2(3) . . ?
C3 C4 C5 123.7(4) . . ?
N3 C5 N5 112.8(3) . . ?
N3 C5 C4 119.7(3) . . ?
N5 C5 C4 127.4(3) . . ?
N4 C6 N5 113.8(3) . . ?
N4 C6 C7 125.2(3) . . ?
N5 C6 C7 121.0(3) . . ?
N6 C7 C8 121.5(4) . . ?
N6 C7 C6 112.2(3) . . ?
C8 C7 C6 126.2(4) . . ?
C9 C8 C7 117.7(4) . . ?
C9 C8 H8A 121.1 . . ?
C7 C8 H8A 121.1 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 118.5(4) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
N6 C11 C10 121.0(4) . . ?
N6 C11 C12 112.0(3) . . ?
C10 C11 C12 127.0(4) . . ?
N7 C12 N9 113.6(3) . . ?
N7 C12 C11 117.6(3) . . ?
N9 C12 C11 128.7(3) . . ?
N8 C13 N9 113.2(3) . . ?
N8 C13 C14 119.1(4) . . ?
N9 C13 C14 127.6(4) . . ?
N10 C14 C15 120.5(5) . . ?
N10 C14 C13 114.6(4) . . ?
C15 C14 C13 124.9(4) . . ?
N11 C15 C14 122.5(6) . . ?
N11 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
N11 C16 C17 121.7(5) . . ?
N11 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
N10 C17 C16 121.4(5) . . ?
N10 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
O2 C18 O1 124.3(3) . . ?
O2 C18 C19 118.0(3) . . ?
O1 C18 C19 117.6(3) . . ?
C24 C19 C20 119.8(3) . . ?
C24 C19 C18 120.1(3) . . ?
C20 C19 C18 120.1(3) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 C25 120.0(3) . . ?
C20 C21 C25 120.9(4) . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 119.0(4) . . ?
C22 C23 C26 122.0(4) . . ?
C24 C23 C26 118.9(4) . . ?
C19 C24 C23 120.3(3) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O3 C25 O4 125.1(4) . . ?
O3 C25 C21 119.4(3) . . ?
O4 C25 C21 115.5(4) . . ?
O6 C26 O5 120.6(4) . . ?
O6 C26 C23 123.1(4) . . ?
O5 C26 C23 116.3(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














































































































































































O4 Mn1 O1 C18 143.4(4) 1_565 . . . ?
N8 Mn1 O1 C18 44.7(4) . . . . ?
N3 Mn1 O1 C18 -55.1(4) 4_575 . . . ?
N2 Mn1 O1 C18 -128.6(4) 4_575 . . . ?
N10 Mn1 O1 C18 68.0(9) . . . . ?
O8 Mn2 O2 C18 91.1(3) . . . . ?
N7 Mn2 O2 C18 2.5(4) . . . . ?
O7 Mn2 O2 C18 -82.0(3) . . . . ?
N6 Mn2 O2 C18 117.1(13) . . . . ?
N5 Mn2 O2 C18 -175.8(3) . . . . ?
C5 N3 N4 C6 0.9(4) . . . . ?
Mn1 N3 N4 C6 -167.9(3) 4_576 . . . ?
O2 Mn2 N5 C5 8.8(5) . . . . ?
O8 Mn2 N5 C5 96.6(5) . . . . ?
N7 Mn2 N5 C5 -168.7(4) . . . . ?
O7 Mn2 N5 C5 -88.3(5) . . . . ?
N6 Mn2 N5 C5 -175.9(5) . . . . ?
O2 Mn2 N5 C6 -170.6(3) . . . . ?
O8 Mn2 N5 C6 -82.8(3) . . . . ?
N7 Mn2 N5 C6 11.9(4) . . . . ?
O7 Mn2 N5 C6 92.4(3) . . . . ?
N6 Mn2 N5 C6 4.7(3) . . . . ?
O2 Mn2 N6 C7 59.7(15) . . . . ?
O8 Mn2 N6 C7 85.7(3) . . . . ?
N7 Mn2 N6 C7 175.8(3) . . . . ?
O7 Mn2 N6 C7 -101.3(3) . . . . ?
N5 Mn2 N6 C7 -8.7(3) . . . . ?
O2 Mn2 N6 C11 -113.6(14) . . . . ?
O8 Mn2 N6 C11 -87.6(3) . . . . ?
N7 Mn2 N6 C11 2.5(3) . . . . ?
O7 Mn2 N6 C11 85.4(3) . . . . ?
N5 Mn2 N6 C11 178.0(3) . . . . ?
O2 Mn2 N7 C12 -178.5(3) . . . . ?
O8 Mn2 N7 C12 94.9(3) . . . . ?
O7 Mn2 N7 C12 -84.5(3) . . . . ?
N6 Mn2 N7 C12 6.2(3) . . . . ?
N5 Mn2 N7 C12 -1.1(4) . . . . ?
O2 Mn2 N7 N8 -22.1(4) . . . . ?
O8 Mn2 N7 N8 -108.7(4) . . . . ?
O7 Mn2 N7 N8 71.9(4) . . . . ?
N6 Mn2 N7 N8 162.6(4) . . . . ?
N5 Mn2 N7 N8 155.3(3) . . . . ?
C12 N7 N8 C13 0.5(5) . . . . ?
Mn2 N7 N8 C13 -157.8(3) . . . . ?
C12 N7 N8 Mn1 164.8(3) . . . . ?
Mn2 N7 N8 Mn1 6.4(6) . . . . ?
O1 Mn1 N8 C13 165.0(3) . . . . ?
O4 Mn1 N8 C13 70.7(3) 1_565 . . . ?
N3 Mn1 N8 C13 -96.9(3) 4_575 . . . ?
N2 Mn1 N8 C13 -35.1(6) 4_575 . . . ?
N10 Mn1 N8 C13 -11.1(3) . . . . ?
O1 Mn1 N8 N7 2.7(4) . . . . ?
O4 Mn1 N8 N7 -91.6(4) 1_565 . . . ?
N3 Mn1 N8 N7 100.9(3) 4_575 . . . ?
N2 Mn1 N8 N7 162.6(3) 4_575 . . . ?
N10 Mn1 N8 N7 -173.4(4) . . . . ?
O1 Mn1 N10 C17 155.7(7) . . . . ?
O4 Mn1 N10 C17 79.8(4) 1_565 . . . ?
N8 Mn1 N10 C17 -179.9(5) . . . . ?
N3 Mn1 N10 C17 -80.6(4) 4_575 . . . ?
N2 Mn1 N10 C17 -7.8(4) 4_575 . . . ?
O1 Mn1 N10 C14 -12.9(10) . . . . ?
O4 Mn1 N10 C14 -88.8(4) 1_565 . . . ?
N8 Mn1 N10 C14 11.5(3) . . . . ?
N3 Mn1 N10 C14 110.8(4) 4_575 . . . ?
N2 Mn1 N10 C14 -176.3(4) 4_575 . . . ?
C4 N2 C1 C2 0.2(6) . . . . ?
Mn1 N2 C1 C2 -179.3(4) 4_576 . . . ?
C3 N1 C2 C1 -3.4(10) . . . . ?
N2 C1 C2 N1 2.7(8) . . . . ?
C2 N1 C3 C4 1.4(10) . . . . ?
C1 N2 C4 C3 -2.3(7) . . . . ?
Mn1 N2 C4 C3 177.3(4) 4_576 . . . ?
C1 N2 C4 C5 -178.9(3) . . . . ?
Mn1 N2 C4 C5 0.7(4) 4_576 . . . ?
N1 C3 C4 N2 1.5(9) . . . . ?
N1 C3 C4 C5 177.9(6) . . . . ?
N4 N3 C5 N5 -1.0(4) . . . . ?
Mn1 N3 C5 N5 170.4(3) 4_576 . . . ?
N4 N3 C5 C4 177.9(3) . . . . ?
Mn1 N3 C5 C4 -10.7(5) 4_576 . . . ?
C6 N5 C5 N3 0.6(4) . . . . ?
Mn2 N5 C5 N3 -178.8(3) . . . . ?
C6 N5 C5 C4 -178.2(4) . . . . ?
Mn2 N5 C5 C4 2.4(8) . . . . ?
N2 C4 C5 N3 6.6(6) . . . . ?
C3 C4 C5 N3 -169.9(5) . . . . ?
N2 C4 C5 N5 -174.7(4) . . . . ?
C3 C4 C5 N5 8.8(8) . . . . ?
N3 N4 C6 N5 -0.5(4) . . . . ?
N3 N4 C6 C7 -179.8(3) . . . . ?
C5 N5 C6 N4 0.0(4) . . . . ?
Mn2 N5 C6 N4 179.6(2) . . . . ?
C5 N5 C6 C7 179.3(3) . . . . ?
Mn2 N5 C6 C7 -1.1(4) . . . . ?
C11 N6 C7 C8 2.3(6) . . . . ?
Mn2 N6 C7 C8 -171.0(3) . . . . ?
C11 N6 C7 C6 -176.2(3) . . . . ?
Mn2 N6 C7 C6 10.6(4) . . . . ?
N4 C6 C7 N6 173.1(3) . . . . ?
N5 C6 C7 N6 -6.1(5) . . . . ?
N4 C6 C7 C8 -5.3(6) . . . . ?
N5 C6 C7 C8 175.5(4) . . . . ?
N6 C7 C8 C9 -1.0(6) . . . . ?
C6 C7 C8 C9 177.3(4) . . . . ?
C7 C8 C9 C10 -0.8(7) . . . . ?
C8 C9 C10 C11 1.2(8) . . . . ?
C7 N6 C11 C10 -1.8(6) . . . . ?
Mn2 N6 C11 C10 171.4(3) . . . . ?
C7 N6 C11 C12 177.1(4) . . . . ?
Mn2 N6 C11 C12 -9.7(5) . . . . ?
C9 C10 C11 N6 0.1(7) . . . . ?
C9 C10 C11 C12 -178.6(4) . . . . ?
N8 N7 C12 N9 -0.2(5) . . . . ?
Mn2 N7 C12 N9 162.3(3) . . . . ?
N8 N7 C12 C11 -176.2(4) . . . . ?
Mn2 N7 C12 C11 -13.8(5) . . . . ?
C13 N9 C12 N7 -0.2(5) . . . . ?
C13 N9 C12 C11 175.3(4) . . . . ?
N6 C11 C12 N7 15.2(6) . . . . ?
C10 C11 C12 N7 -166.0(5) . . . . ?
N6 C11 C12 N9 -160.1(4) . . . . ?
C10 C11 C12 N9 18.7(8) . . . . ?
N7 N8 C13 N9 -0.6(5) . . . . ?
Mn1 N8 C13 N9 -166.7(3) . . . . ?
N7 N8 C13 C14 176.0(4) . . . . ?
Mn1 N8 C13 C14 9.9(6) . . . . ?
C12 N9 C13 N8 0.5(5) . . . . ?
C12 N9 C13 C14 -175.8(5) . . . . ?
C17 N10 C14 C15 -0.9(8) . . . . ?
Mn1 N10 C14 C15 169.1(5) . . . . ?
C17 N10 C14 C13 179.4(5) . . . . ?
Mn1 N10 C14 C13 -10.6(6) . . . . ?
N8 C13 C14 N10 1.9(7) . . . . ?
N9 C13 C14 N10 178.0(5) . . . . ?
N8 C13 C14 C15 -177.9(6) . . . . ?
N9 C13 C14 C15 -1.7(10) . . . . ?
C16 N11 C15 C14 1.6(14) . . . . ?
N10 C14 C15 N11 0.2(12) . . . . ?
C13 C14 C15 N11 179.9(7) . . . . ?
C15 N11 C16 C17 -2.7(14) . . . . ?
C14 N10 C17 C16 -0.2(9) . . . . ?
Mn1 N10 C17 C16 -168.4(5) . . . . ?
N11 C16 C17 N10 2.1(12) . . . . ?
Mn2 O2 C18 O1 44.5(5) . . . . ?
Mn2 O2 C18 C19 -136.2(3) . . . . ?
Mn1 O1 C18 O2 -84.1(5) . . . . ?
Mn1 O1 C18 C19 96.5(5) . . . . ?
O2 C18 C19 C24 178.7(4) . . . . ?
O1 C18 C19 C24 -1.9(5) . . . . ?
O2 C18 C19 C20 1.1(5) . . . . ?
O1 C18 C19 C20 -179.5(4) . . . . ?
C24 C19 C20 C21 0.1(6) . . . . ?
C18 C19 C20 C21 177.8(4) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C19 C20 C21 C25 -176.9(4) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C25 C21 C22 C23 176.1(4) . . . . ?
C21 C22 C23 C24 1.4(6) . . . . ?
C21 C22 C23 C26 -176.3(4) . . . . ?
C20 C19 C24 C23 0.0(6) . . . . ?
C18 C19 C24 C23 -177.7(4) . . . . ?
C22 C23 C24 C19 -0.8(6) . . . . ?
C26 C23 C24 C19 177.0(4) . . . . ?
Mn1 O4 C25 O3 62.7(6) 1_545 . . . ?
Mn1 O4 C25 C21 -116.3(4) 1_545 . . . ?
C22 C21 C25 O3 -172.8(4) . . . . ?
C20 C21 C25 O3 4.6(7) . . . . ?
C22 C21 C25 O4 6.3(6) . . . . ?
C20 C21 C25 O4 -176.3(4) . . . . ?
C22 C23 C26 O6 169.6(6) . . . . ?
C24 C23 C26 O6 -8.1(8) . . . . ?
C22 C23 C26 O5 -12.5(7) . . . . ?
C24 C23 C26 O5 169.8(5) . . . . ?



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









O5 H5 N1 0.82 2.01 2.811(6) 163.9 3_666
O7 H1W O3 0.85 2.07 2.799(4) 143.0 1_565
O7 H2W O6 0.85 2.22 3.049(7) 164.9 4_576
O8 H3W O9 0.85 2.11 2.815 140.6 .
O8 H4W O10 0.85 2.39 2.839(6) 113.7 .
O9 H5W N4 0.85 2.40 2.961(4) 124.0 4_575
O9 H6W N9 0.85 2.29 2.947(4) 134.3 3_576
O10 H7W O3 0.85 2.21 3.003(7) 155.1 .
O10 H8W N9 0.85 2.54 3.356(7) 161.2 1_545



_diffrn_measured_fraction_theta_max 0.980

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.980

_refine_diff_density_max         1.528

_refine_diff_density_min         -0.585

_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_complex7
_database_code_depnum_ccdc_archive 'CCDC 1012972'
_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C92 H72 Mn8 N44 O30 S4'

_chemical_formula_weight         2841.70



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'
S S 0.1246 0.1234 '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'



_symmetry_cell_setting           Tetragonal

_symmetry_space_group_name_H-M   P4(2)/n



loop_

_symmetry_equiv_pos_as_xyz








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



_cell_length_a                   24.053(4)

_cell_length_b                   24.053(4)

_cell_length_c                   9.307(3)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     5385(2)

_cell_formula_units_Z            2

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    4232

_cell_measurement_theta_min      2.39

_cell_measurement_theta_max      19.69



_exptl_crystal_description       BLOCK

_exptl_crystal_colour            YELLOW

_exptl_crystal_size_max          0.39

_exptl_crystal_size_mid          0.38

_exptl_crystal_size_min          0.32

_exptl_crystal_density_meas      NONE

_exptl_crystal_density_diffrn    1.753

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2872

_exptl_absorpt_coefficient_mu    1.086

_exptl_absorpt_correction_type   MULTI-SCAN

_exptl_absorpt_correction_T_min  0.6768

_exptl_absorpt_correction_T_max  0.7227

_exptl_absorpt_process_details   SADABS



_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 NONE

_diffrn_standards_number         NONE

_diffrn_standards_interval_count NONE

_diffrn_standards_interval_time  NONE

_diffrn_standards_decay_%        NONE

_diffrn_reflns_number            39140

_diffrn_reflns_av_R_equivalents  0.0741

_diffrn_reflns_av_sigmaI/netI    0.0423

_diffrn_reflns_limit_h_min       -28

_diffrn_reflns_limit_h_max       28

_diffrn_reflns_limit_k_min       -28

_diffrn_reflns_limit_k_max       29

_diffrn_reflns_limit_l_min       -11

_diffrn_reflns_limit_l_max       11

_diffrn_reflns_theta_min         2.35

_diffrn_reflns_theta_max         25.50

_reflns_number_total             5015

_reflns_number_gt                3618

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_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.

DELU, SIMU, and ISOR restraints are employed for the refinement of O7 and O8.
;



_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)+(0.0664P)²+6.1792P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    CONSTR

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         5015

_refine_ls_number_parameters     406

_refine_ls_number_restraints     16

_refine_ls_R_factor_all          0.0731

_refine_ls_R_factor_gt           0.0485

_refine_ls_wR_factor_ref         0.1379

_refine_ls_wR_factor_gt          0.1226

_refine_ls_goodness_of_fit_ref   1.044

_refine_ls_restrained_S_all      1.055

_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
































































Mn1 Mn 0.51885(3) 0.22443(2) 0.47921(7) 0.03654(19) Uani 1 1 d . . .
Mn2 Mn 0.56205(3) 0.38530(2) 0.74487(7) 0.03432(19) Uani 1 1 d . . .
S1 S 0.64641(5) 0.16157(5) 0.67263(13) 0.0442(3) Uani 1 1 d . . .
O1 O 0.60466(13) 0.30995(13) 0.7952(4) 0.0547(9) Uani 1 1 d . . .
O2 O 0.56223(17) 0.24769(16) 0.6642(5) 0.0887(15) Uani 1 1 d . . .
O3 O 0.70723(15) 0.05352(15) 0.6399(4) 0.0654(10) Uani 1 1 d . . .
O4 O 0.77270(12) 0.07369(13) 0.8034(4) 0.0541(9) Uani 1 1 d . . .
O5 O 0.51230(12) 0.36520(12) 0.9326(3) 0.0463(8) Uani 1 1 d . . .
H1W H 0.5225 0.3410 0.9938 0.069 Uiso 1 1 d R . .
H2W H 0.4910 0.3898 0.9684 0.069 Uiso 1 1 d R . .
O6 O 0.63742(13) 0.40299(14) 0.6198(4) 0.0556(9) Uani 1 1 d . . .
H3W H 0.6599 0.4175 0.6796 0.083 Uiso 1 1 d RD . .
H4W H 0.6379 0.3677 0.6220 0.083 Uiso 1 1 d R . .
O7 O 0.7074(3) 0.4857(3) 0.4709(8) 0.182(3) Uani 1 1 d DU . .
H6W H 0.7183 0.4732 0.3901 0.273 Uiso 1 1 d RD . .
H5W H 0.7140 0.4606 0.5327 0.273 Uiso 1 1 d RD . .
O8 O 0.2497(7) 0.2865(7) 0.0345(18) 0.209(7) Uani 0.50 1 d PU . .
H7W H 0.2850 0.2856 0.0324 0.313 Uiso 0.50 1 d PR . .
H8W H 0.2379 0.3198 0.0316 0.313 Uiso 0.50 1 d PR . .
N1 N 0.44640(14) 0.23471(14) 0.3071(4) 0.0376(8) Uani 1 1 d . . .
N2 N 0.3704(2) 0.26325(19) 0.0952(5) 0.0799(16) Uani 1 1 d . . .
N3 N 0.49269(14) 0.31308(13) 0.4790(4) 0.0357(8) Uani 1 1 d . . .
N4 N 0.50202(13) 0.35770(13) 0.5669(4) 0.0340(8) Uani 1 1 d . . .
N5 N 0.43013(14) 0.37831(13) 0.4219(4) 0.0357(8) Uani 1 1 d . . .
N6 N 0.50189(13) 0.45624(13) 0.6992(4) 0.0312(7) Uani 1 1 d . . .
N7 N 0.59113(13) 0.46999(13) 0.8695(4) 0.0348(8) Uani 1 1 d . . .
N8 N 0.63125(13) 0.48986(13) 0.9601(4) 0.0342(8) Uani 1 1 d . . .
N9 N 0.56259(13) 0.55319(13) 0.9529(4) 0.0319(7) Uani 1 1 d . . .
N10 N 0.69897(14) 0.55624(14) 1.1207(4) 0.0399(8) Uani 1 1 d . . .
N11 N 0.66098(17) 0.65371(17) 1.2465(4) 0.0516(10) Uani 1 1 d . . .
C1 C 0.4263(2) 0.19719(19) 0.2155(5) 0.0457(11) Uani 1 1 d . . .
H1 H 0.4385 0.1606 0.2210 0.055 Uiso 1 1 calc R . .
C2 C 0.3880(3) 0.2115(2) 0.1136(6) 0.0660(16) Uani 1 1 d . . .
H2 H 0.3736 0.1838 0.0547 0.079 Uiso 1 1 calc R . .
C3 C 0.3918(2) 0.3011(2) 0.1840(6) 0.0596(14) Uani 1 1 d . . .
H3 H 0.3815 0.3382 0.1728 0.071 Uiso 1 1 calc R . .
C4 C 0.42859(18) 0.28735(17) 0.2921(5) 0.0382(10) Uani 1 1 d . . .
C5 C 0.45034(16) 0.32736(16) 0.3958(5) 0.0344(9) Uani 1 1 d . . .
C6 C 0.46394(16) 0.39482(16) 0.5285(4) 0.0325(9) Uani 1 1 d . . .
C7 C 0.46101(16) 0.44852(15) 0.6033(4) 0.0319(9) Uani 1 1 d . . .
C8 C 0.41997(18) 0.48777(18) 0.5796(5) 0.0416(10) Uani 1 1 d . . .
H8 H 0.3922 0.4817 0.5118 0.050 Uiso 1 1 calc R . .
C9 C 0.42137(18) 0.53621(18) 0.6594(5) 0.0450(11) Uani 1 1 d . . .
H9 H 0.3937 0.5628 0.6477 0.054 Uiso 1 1 calc R . .
C10 C 0.46371(18) 0.54496(17) 0.7559(4) 0.0391(10) Uani 1 1 d . . .
H10 H 0.4656 0.5778 0.8083 0.047 Uiso 1 1 calc R . .
C11 C 0.50338(16) 0.50396(16) 0.7736(4) 0.0307(9) Uani 1 1 d . . .
C12 C 0.55183(15) 0.50907(15) 0.8674(4) 0.0304(9) Uani 1 1 d . . .
C13 C 0.61276(15) 0.53889(16) 1.0070(4) 0.0313(9) Uani 1 1 d . . .
C14 C 0.64650(16) 0.57345(16) 1.1013(4) 0.0334(9) Uani 1 1 d . . .
C15 C 0.62811(18) 0.62190(18) 1.1659(5) 0.0435(11) Uani 1 1 d . . .
H15 H 0.5913 0.6327 1.1524 0.052 Uiso 1 1 calc R . .
C16 C 0.7124(2) 0.6361(2) 1.2627(5) 0.0527(12) Uani 1 1 d . . .
H16 H 0.7369 0.6574 1.3172 0.063 Uiso 1 1 calc R . .
C17 C 0.73145(19) 0.5876(2) 1.2021(5) 0.0505(12) Uani 1 1 d . . .
H17 H 0.7679 0.5766 1.2186 0.061 Uiso 1 1 calc R . .
C18 C 0.60084(17) 0.26334(18) 0.7399(5) 0.0409(10) Uani 1 1 d . . .
C19 C 0.64281(19) 0.22089(18) 0.7727(5) 0.0468(11) Uani 1 1 d . . .
C20 C 0.6808(3) 0.2212(2) 0.8812(8) 0.092(2) Uani 1 1 d . . .
H20 H 0.6840 0.2495 0.9487 0.110 Uiso 1 1 calc R . .
C21 C 0.7146(3) 0.1734(2) 0.8785(9) 0.098(3) Uani 1 1 d . . .
H21 H 0.7430 0.1669 0.9443 0.117 Uiso 1 1 calc R . .
C22 C 0.70159(19) 0.13758(19) 0.7694(6) 0.0513(13) Uani 1 1 d . . .
C23 C 0.72809(18) 0.08366(19) 0.7325(5) 0.0445(11) Uani 1 1 d . . .






_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag














































































Mn1 O2 2.090(4) . ?
Mn1 O4 2.103(3) 4_564 ?
Mn1 N3 2.223(3) . ?
Mn1 N8 2.258(3) 3_644 ?
Mn1 N10 2.318(4) 3_644 ?
Mn1 N1 2.380(4) . ?
Mn2 O1 2.134(3) . ?
Mn2 O5 2.173(3) . ?
Mn2 O6 2.196(3) . ?
Mn2 N6 2.277(3) . ?
Mn2 N4 2.296(3) . ?
Mn2 N7 2.447(3) . ?
S1 C22 1.705(5) . ?
S1 C19 1.706(5) . ?
O1 C18 1.237(5) . ?
O2 C18 1.225(5) . ?
O3 C23 1.233(6) . ?
O4 C23 1.282(5) . ?
O4 Mn1 2.103(3) 3_645 ?
O5 H1W 0.8500 . ?
O5 H2W 0.8501 . ?
O6 H3W 0.8500 . ?
O6 H4W 0.8501 . ?
O7 H6W 0.8510 . ?
O7 H5W 0.8500 . ?
O8 O8 1.76(3) 2 ?
O8 H7W 0.8498 . ?
O8 H8W 0.8502 . ?
N1 C1 1.333(5) . ?
N1 C4 1.344(5) . ?
N2 C2 1.325(7) . ?
N2 C3 1.333(6) . ?
N3 C5 1.325(5) . ?
N3 N4 1.368(4) . ?
N4 C6 1.328(5) . ?
N5 C5 1.341(5) . ?
N5 C6 1.342(5) . ?
N6 C7 1.341(5) . ?
N6 C11 1.341(5) . ?
N7 C12 1.333(5) . ?
N7 N8 1.367(4) . ?
N8 C13 1.334(5) . ?
N8 Mn1 2.258(3) 4_565 ?
N9 C12 1.352(5) . ?
N9 C13 1.352(5) . ?
N10 C17 1.324(5) . ?
N10 C14 1.341(5) . ?
N10 Mn1 2.318(4) 4_565 ?
N11 C16 1.316(6) . ?
N11 C15 1.332(5) . ?
C1 C2 1.366(7) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.460(6) . ?
C6 C7 1.469(5) . ?
C7 C8 1.384(6) . ?
C8 C9 1.382(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.462(5) . ?
C13 C14 1.456(5) . ?
C14 C15 1.384(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.468(6) . ?
C19 C20 1.362(7) . ?
C20 C21 1.408(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.486(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










































































































































O2 Mn1 O4 108.61(17) . 4_564 ?
O2 Mn1 N3 83.42(13) . . ?
O4 Mn1 N3 98.35(12) 4_564 . ?
O2 Mn1 N8 112.16(14) . 3_644 ?
O4 Mn1 N8 91.69(12) 4_564 3_644 ?
N3 Mn1 N8 157.76(12) . 3_644 ?
O2 Mn1 N10 89.52(17) . 3_644 ?
O4 Mn1 N10 160.00(13) 4_564 3_644 ?
N3 Mn1 N10 91.91(12) . 3_644 ?
N8 Mn1 N10 73.16(12) 3_644 3_644 ?
O2 Mn1 N1 153.17(13) . . ?
O4 Mn1 N1 86.12(13) 4_564 . ?
N3 Mn1 N1 72.08(12) . . ?
N8 Mn1 N1 88.97(12) 3_644 . ?
N10 Mn1 N1 80.75(13) 3_644 . ?
O1 Mn2 O5 84.20(13) . . ?
O1 Mn2 O6 83.37(13) . . ?
O5 Mn2 O6 157.54(12) . . ?
O1 Mn2 N6 169.25(12) . . ?
O5 Mn2 N6 88.11(12) . . ?
O6 Mn2 N6 106.28(12) . . ?
O1 Mn2 N4 102.42(12) . . ?
O5 Mn2 N4 99.78(12) . . ?
O6 Mn2 N4 101.12(13) . . ?
N6 Mn2 N4 71.48(11) . . ?
O1 Mn2 N7 117.75(12) . . ?
O5 Mn2 N7 87.78(12) . . ?
O6 Mn2 N7 81.60(12) . . ?
N6 Mn2 N7 69.29(11) . . ?
N4 Mn2 N7 139.71(11) . . ?
C22 S1 C19 91.9(2) . . ?
C18 O1 Mn2 130.0(3) . . ?
C18 O2 Mn1 159.2(4) . . ?
C23 O4 Mn1 123.0(3) . 3_645 ?
Mn2 O5 H1W 122.2 . . ?
Mn2 O5 H2W 119.5 . . ?
H1W O5 H2W 112.8 . . ?
Mn2 O6 H3W 104.9 . . ?
Mn2 O6 H4W 78.8 . . ?
H3W O6 H4W 112.8 . . ?
H6W O7 H5W 106.8 . . ?
O8 O8 H7W 88.0 2 . ?
O8 O8 H8W 160.9 2 . ?
H7W O8 H8W 110.9 . . ?
C1 N1 C4 117.1(4) . . ?
C1 N1 Mn1 128.8(3) . . ?
C4 N1 Mn1 113.7(3) . . ?
C2 N2 C3 116.1(4) . . ?
C5 N3 N4 105.8(3) . . ?
C5 N3 Mn1 117.8(3) . . ?
N4 N3 Mn1 134.9(3) . . ?
C6 N4 N3 104.7(3) . . ?
C6 N4 Mn2 115.7(2) . . ?
N3 N4 Mn2 139.6(2) . . ?
C5 N5 C6 100.6(3) . . ?
C7 N6 C11 118.8(3) . . ?
C7 N6 Mn2 119.1(2) . . ?
C11 N6 Mn2 121.9(3) . . ?
C12 N7 N8 105.3(3) . . ?
C12 N7 Mn2 112.2(2) . . ?
N8 N7 Mn2 141.7(2) . . ?
C13 N8 N7 106.0(3) . . ?
C13 N8 Mn1 112.8(2) . 4_565 ?
N7 N8 Mn1 135.8(2) . 4_565 ?
C12 N9 C13 100.9(3) . . ?
C17 N10 C14 117.2(4) . . ?
C17 N10 Mn1 127.8(3) . 4_565 ?
C14 N10 Mn1 114.4(3) . 4_565 ?
C16 N11 C15 115.9(4) . . ?
N1 C1 C2 121.2(4) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
N2 C2 C1 122.8(5) . . ?
N2 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
N2 C3 C4 122.3(4) . . ?
N2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
N1 C4 C3 120.4(4) . . ?
N1 C4 C5 116.0(4) . . ?
C3 C4 C5 123.6(4) . . ?
N3 C5 N5 114.2(3) . . ?
N3 C5 C4 119.4(4) . . ?
N5 C5 C4 126.3(4) . . ?
N4 C6 N5 114.7(3) . . ?
N4 C6 C7 119.8(3) . . ?
N5 C6 C7 125.5(3) . . ?
N6 C7 C8 122.3(4) . . ?
N6 C7 C6 113.7(3) . . ?
C8 C7 C6 124.0(4) . . ?
C9 C8 C7 118.2(4) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 118.7(4) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N6 C11 C10 122.1(4) . . ?
N6 C11 C12 113.7(3) . . ?
C10 C11 C12 124.2(4) . . ?
N7 C12 N9 114.2(3) . . ?
N7 C12 C11 121.0(3) . . ?
N9 C12 C11 124.8(3) . . ?
N8 C13 N9 113.6(3) . . ?
N8 C13 C14 121.1(3) . . ?
N9 C13 C14 125.2(3) . . ?
N10 C14 C15 120.2(4) . . ?
N10 C14 C13 115.5(3) . . ?
C15 C14 C13 124.4(4) . . ?
N11 C15 C14 122.6(4) . . ?
N11 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
N11 C16 C17 122.6(4) . . ?
N11 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
N10 C17 C16 121.5(4) . . ?
N10 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
O2 C18 O1 125.0(4) . . ?
O2 C18 C19 115.3(4) . . ?
O1 C18 C19 119.5(4) . . ?
C20 C19 C18 127.7(5) . . ?
C20 C19 S1 112.1(4) . . ?
C18 C19 S1 120.2(3) . . ?
C19 C20 C21 111.7(5) . . ?
C19 C20 H20 124.1 . . ?
C21 C20 H20 124.1 . . ?
C22 C21 C20 113.3(5) . . ?
C22 C21 H21 123.4 . . ?
C20 C21 H21 123.4 . . ?
C21 C22 C23 128.6(4) . . ?
C21 C22 S1 110.9(4) . . ?
C23 C22 S1 120.5(4) . . ?
O3 C23 O4 126.2(4) . . ?
O3 C23 C22 120.0(4) . . ?
O4 C23 C22 113.8(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







































































































































































O5 Mn2 O1 C18 101.9(4) . . . . ?
O6 Mn2 O1 C18 -96.8(4) . . . . ?
N6 Mn2 O1 C18 57.4(9) . . . . ?
N4 Mn2 O1 C18 3.2(4) . . . . ?
N7 Mn2 O1 C18 -173.7(4) . . . . ?
O4 Mn1 O2 C18 2.1(10) 4_564 . . . ?
N3 Mn1 O2 C18 -94.5(10) . . . . ?
N8 Mn1 O2 C18 101.9(10) 3_644 . . . ?
N10 Mn1 O2 C18 173.5(10) 3_644 . . . ?
N1 Mn1 O2 C18 -118.4(9) . . . . ?
O2 Mn1 N1 C1 -160.3(4) . . . . ?
O4 Mn1 N1 C1 74.7(4) 4_564 . . . ?
N3 Mn1 N1 C1 174.8(4) . . . . ?
N8 Mn1 N1 C1 -17.1(4) 3_644 . . . ?
N10 Mn1 N1 C1 -90.2(4) 3_644 . . . ?
O2 Mn1 N1 C4 27.8(5) . . . . ?
O4 Mn1 N1 C4 -97.2(3) 4_564 . . . ?
N3 Mn1 N1 C4 2.8(3) . . . . ?
N8 Mn1 N1 C4 171.0(3) 3_644 . . . ?
N10 Mn1 N1 C4 97.9(3) 3_644 . . . ?
O2 Mn1 N3 C5 -165.3(3) . . . . ?
O4 Mn1 N3 C5 86.8(3) 4_564 . . . ?
N8 Mn1 N3 C5 -29.1(5) 3_644 . . . ?
N10 Mn1 N3 C5 -76.0(3) 3_644 . . . ?
N1 Mn1 N3 C5 3.7(3) . . . . ?
O2 Mn1 N3 N4 -1.6(4) . . . . ?
O4 Mn1 N3 N4 -109.5(4) 4_564 . . . ?
N8 Mn1 N3 N4 134.6(4) 3_644 . . . ?
N10 Mn1 N3 N4 87.7(4) 3_644 . . . ?
N1 Mn1 N3 N4 167.4(4) . . . . ?
C5 N3 N4 C6 0.3(4) . . . . ?
Mn1 N3 N4 C6 -164.8(3) . . . . ?
C5 N3 N4 Mn2 -177.7(3) . . . . ?
Mn1 N3 N4 Mn2 17.2(6) . . . . ?
O1 Mn2 N4 C6 170.5(3) . . . . ?
O5 Mn2 N4 C6 84.3(3) . . . . ?
O6 Mn2 N4 C6 -103.9(3) . . . . ?
N6 Mn2 N4 C6 -0.3(3) . . . . ?
N7 Mn2 N4 C6 -13.8(4) . . . . ?
O1 Mn2 N4 N3 -11.6(4) . . . . ?
O5 Mn2 N4 N3 -97.8(4) . . . . ?
O6 Mn2 N4 N3 73.9(4) . . . . ?
N6 Mn2 N4 N3 177.5(4) . . . . ?
N7 Mn2 N4 N3 164.0(3) . . . . ?
O1 Mn2 N6 C7 -53.4(9) . . . . ?
O5 Mn2 N6 C7 -97.7(3) . . . . ?
O6 Mn2 N6 C7 99.8(3) . . . . ?
N4 Mn2 N6 C7 3.3(3) . . . . ?
N7 Mn2 N6 C7 174.0(3) . . . . ?
O1 Mn2 N6 C11 121.1(7) . . . . ?
O5 Mn2 N6 C11 76.9(3) . . . . ?
O6 Mn2 N6 C11 -85.6(3) . . . . ?
N4 Mn2 N6 C11 177.8(3) . . . . ?
N7 Mn2 N6 C11 -11.5(3) . . . . ?
O1 Mn2 N7 C12 -159.3(3) . . . . ?
O5 Mn2 N7 C12 -77.1(3) . . . . ?
O6 Mn2 N7 C12 122.8(3) . . . . ?
N6 Mn2 N7 C12 11.8(3) . . . . ?
N4 Mn2 N7 C12 25.5(4) . . . . ?
O1 Mn2 N7 N8 7.9(5) . . . . ?
O5 Mn2 N7 N8 90.1(4) . . . . ?
O6 Mn2 N7 N8 -70.0(4) . . . . ?
N6 Mn2 N7 N8 178.9(4) . . . . ?
N4 Mn2 N7 N8 -167.3(4) . . . . ?
C12 N7 N8 C13 0.8(4) . . . . ?
Mn2 N7 N8 C13 -166.9(3) . . . . ?
C12 N7 N8 Mn1 -149.9(3) . . . 4_565 ?
Mn2 N7 N8 Mn1 42.4(6) . . . 4_565 ?
C4 N1 C1 C2 -1.9(7) . . . . ?
Mn1 N1 C1 C2 -173.6(4) . . . . ?
C3 N2 C2 C1 -1.0(9) . . . . ?
N1 C1 C2 N2 3.1(9) . . . . ?
C2 N2 C3 C4 -2.1(9) . . . . ?
C1 N1 C4 C3 -1.1(7) . . . . ?
Mn1 N1 C4 C3 171.8(4) . . . . ?
C1 N1 C4 C5 178.7(4) . . . . ?
Mn1 N1 C4 C5 -8.4(5) . . . . ?
N2 C3 C4 N1 3.2(8) . . . . ?
N2 C3 C4 C5 -176.6(5) . . . . ?
N4 N3 C5 N5 -0.5(5) . . . . ?
Mn1 N3 C5 N5 167.6(3) . . . . ?
N4 N3 C5 C4 -177.8(4) . . . . ?
Mn1 N3 C5 C4 -9.7(5) . . . . ?
C6 N5 C5 N3 0.4(5) . . . . ?
C6 N5 C5 C4 177.5(4) . . . . ?
N1 C4 C5 N3 12.3(6) . . . . ?
C3 C4 C5 N3 -167.9(5) . . . . ?
N1 C4 C5 N5 -164.7(4) . . . . ?
C3 C4 C5 N5 15.1(7) . . . . ?
N3 N4 C6 N5 -0.1(5) . . . . ?
Mn2 N4 C6 N5 178.5(3) . . . . ?
N3 N4 C6 C7 179.0(3) . . . . ?
Mn2 N4 C6 C7 -2.4(5) . . . . ?
C5 N5 C6 N4 -0.2(5) . . . . ?
C5 N5 C6 C7 -179.2(4) . . . . ?
C11 N6 C7 C8 -0.7(6) . . . . ?
Mn2 N6 C7 C8 174.0(3) . . . . ?
C11 N6 C7 C6 179.8(3) . . . . ?
Mn2 N6 C7 C6 -5.5(4) . . . . ?
N4 C6 C7 N6 5.2(5) . . . . ?
N5 C6 C7 N6 -175.8(4) . . . . ?
N4 C6 C7 C8 -174.2(4) . . . . ?
N5 C6 C7 C8 4.7(7) . . . . ?
N6 C7 C8 C9 -0.7(7) . . . . ?
C6 C7 C8 C9 178.7(4) . . . . ?
C7 C8 C9 C10 1.9(7) . . . . ?
C8 C9 C10 C11 -1.7(7) . . . . ?
C7 N6 C11 C10 0.9(6) . . . . ?
Mn2 N6 C11 C10 -173.6(3) . . . . ?
C7 N6 C11 C12 -176.1(3) . . . . ?
Mn2 N6 C11 C12 9.3(5) . . . . ?
C9 C10 C11 N6 0.3(6) . . . . ?
C9 C10 C11 C12 177.0(4) . . . . ?
N8 N7 C12 N9 -1.3(5) . . . . ?
Mn2 N7 C12 N9 170.5(3) . . . . ?
N8 N7 C12 C11 175.9(3) . . . . ?
Mn2 N7 C12 C11 -12.3(5) . . . . ?
C13 N9 C12 N7 1.2(4) . . . . ?
C13 N9 C12 C11 -175.9(4) . . . . ?
N6 C11 C12 N7 3.1(5) . . . . ?
C10 C11 C12 N7 -173.8(4) . . . . ?
N6 C11 C12 N9 -180.0(4) . . . . ?
C10 C11 C12 N9 3.0(6) . . . . ?
N7 N8 C13 N9 -0.2(5) . . . . ?
Mn1 N8 C13 N9 158.1(3) 4_565 . . . ?
N7 N8 C13 C14 -177.0(3) . . . . ?
Mn1 N8 C13 C14 -18.8(5) 4_565 . . . ?
C12 N9 C13 N8 -0.6(4) . . . . ?
C12 N9 C13 C14 176.2(4) . . . . ?
C17 N10 C14 C15 -0.5(6) . . . . ?
Mn1 N10 C14 C15 -172.2(3) 4_565 . . . ?
C17 N10 C14 C13 177.9(4) . . . . ?
Mn1 N10 C14 C13 6.2(4) 4_565 . . . ?
N8 C13 C14 N10 8.6(6) . . . . ?
N9 C13 C14 N10 -167.9(4) . . . . ?
N8 C13 C14 C15 -173.1(4) . . . . ?
N9 C13 C14 C15 10.4(7) . . . . ?
C16 N11 C15 C14 -0.5(7) . . . . ?
N10 C14 C15 N11 1.2(7) . . . . ?
C13 C14 C15 N11 -177.0(4) . . . . ?
C15 N11 C16 C17 -0.8(7) . . . . ?
C14 N10 C17 C16 -0.8(7) . . . . ?
Mn1 N10 C17 C16 169.6(4) 4_565 . . . ?
N11 C16 C17 N10 1.5(8) . . . . ?
Mn1 O2 C18 O1 107.2(9) . . . . ?
Mn1 O2 C18 C19 -77.3(11) . . . . ?
Mn2 O1 C18 O2 -17.5(8) . . . . ?
Mn2 O1 C18 C19 167.1(3) . . . . ?
O2 C18 C19 C20 -160.8(6) . . . . ?
O1 C18 C19 C20 14.9(8) . . . . ?
O2 C18 C19 S1 17.0(6) . . . . ?
O1 C18 C19 S1 -167.2(4) . . . . ?
C22 S1 C19 C20 -2.9(5) . . . . ?
C22 S1 C19 C18 179.0(4) . . . . ?
C18 C19 C20 C21 -179.6(6) . . . . ?
S1 C19 C20 C21 2.4(8) . . . . ?
C19 C20 C21 C22 -0.5(10) . . . . ?
C20 C21 C22 C23 179.6(6) . . . . ?
C20 C21 C22 S1 -1.6(8) . . . . ?
C19 S1 C22 C21 2.5(5) . . . . ?
C19 S1 C22 C23 -178.6(4) . . . . ?
Mn1 O4 C23 O3 -78.6(6) 3_645 . . . ?
Mn1 O4 C23 C22 102.2(4) 3_645 . . . ?
C21 C22 C23 O3 172.1(6) . . . . ?
S1 C22 C23 O3 -6.5(7) . . . . ?
C21 C22 C23 O4 -8.7(8) . . . . ?
S1 C22 C23 O4 172.7(4) . . . . ?



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









O8 H7W N2 0.85 2.20 3.011(18) 158.8 .
O7 H6W O2 0.85 2.38 3.228(9) 179.3 4_564
O7 H5W O4 0.85 2.67 3.442(9) 151.7 2_655
O7 H5W O6 0.85 2.44 2.953(8) 119.3 .
O7 H5W O3 0.85 2.17 2.753(8) 125.8 2_655
O6 H4W O1 0.85 2.27 2.880(5) 128.5 .
O6 H3W O4 0.85 2.00 2.812(5) 159.2 2_655
O5 H2W N9 0.85 2.02 2.869(4) 177.2 5_667
O5 H1W O3 0.85 1.94 2.782(5) 172.3 4_565



_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 1.000

_refine_diff_density_max         0.536

_refine_diff_density_min         -0.711

_refine_diff_density_rms         0.076

# start Validation Reply Form
_vrf_PLAT420                     
;
PROBLEM: D-H Without Acceptor *O8 - *H8W
RESPONSE: The O8 atom acts as a hydrogen bond donor to N2
through H7W atom. No appropriate position could be found for H8W atom to
form hydrogen bonds, which is very common in the structure solution.
;
# end Validation Reply Form

