data_04src1114
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. C. Matthews
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C38 H38 Cl2 Mn N16 O10'
_chemical_formula_weight          1004.68
 
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            triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    11.0194(6)
_cell_length_b                    13.230(2)
_cell_length_c                    16.983(4)
_cell_angle_alpha                 110.038(11)
_cell_angle_beta                  93.940(10)
_cell_angle_gamma                 109.791(12)
_cell_volume                      2140.3(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     9750
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Plate
_exptl_crystal_colour             'Light Orange'
_exptl_crystal_size_max           0.42
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.559
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1034
_exptl_absorpt_coefficient_mu     0.512
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8138
_exptl_absorpt_correction_T_max   0.9798
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             42052
_diffrn_reflns_av_R_equivalents   0.0542
_diffrn_reflns_av_sigmaI/netI     0.0520
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          2.94
_diffrn_reflns_theta_max          27.48
_reflns_number_total              9802
_reflns_number_gt                 7386
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0912P)²+4.2904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0
_refine_ls_number_reflns          9802
_refine_ls_number_parameters      721
_refine_ls_number_restraints      825
_refine_ls_R_factor_all           0.0906
_refine_ls_R_factor_gt            0.0661
_refine_ls_wR_factor_ref          0.1886
_refine_ls_wR_factor_gt           0.1723
_refine_ls_goodness_of_fit_ref    1.026
_refine_ls_restrained_S_all       1.022
_refine_ls_shift/su_max           0.005
_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
C1 C 0.7776(4) -0.2933(3) 0.2998(2) 0.0350(8) Uani 1 1 d U . .
H1 H 0.7202 -0.3078 0.2492 0.042 Uiso 1 1 calc R . .
C2 C 0.8522(4) -0.3595(3) 0.2941(3) 0.0422(9) Uani 1 1 d U . .
H2 H 0.8466 -0.4181 0.2408 0.051 Uiso 1 1 calc R . .
C3 C 0.9348(4) -0.3391(3) 0.3669(3) 0.0411(9) Uani 1 1 d U . .
H3 H 0.9866 -0.3841 0.3649 0.049 Uiso 1 1 calc R . .
C4 C 0.9417(3) -0.2525(3) 0.4431(3) 0.0334(8) Uani 1 1 d U . .
H4 H 0.9984 -0.2373 0.4941 0.040 Uiso 1 1 calc R . .
C5 C 0.8646(3) -0.1875(3) 0.4443(2) 0.0279(7) Uani 1 1 d U . .
C6 C 0.8713(3) -0.0906(3) 0.5240(2) 0.0246(6) Uani 1 1 d U . .
C7 C 0.9520(3) -0.0609(3) 0.6015(2) 0.0290(7) Uani 1 1 d U . .
H7 H 1.0034 -0.1047 0.6052 0.035 Uiso 1 1 calc R . .
C8 C 0.9578(3) 0.0314(3) 0.6729(2) 0.0299(7) Uani 1 1 d U . .
H8 H 1.0126 0.0517 0.7261 0.036 Uiso 1 1 calc R . .
C9 C 0.8827(3) 0.0940(3) 0.6660(2) 0.0268(7) Uani 1 1 d U . .
H9 H 0.8847 0.1586 0.7139 0.032 Uiso 1 1 calc R . .
C10 C 0.8044(3) 0.0595(3) 0.5866(2) 0.0228(6) Uani 1 1 d U . .
C11 C 0.7247(3) 0.1270(3) 0.5759(2) 0.0217(6) Uani 1 1 d U . .
C12 C 0.5042(3) 0.1195(3) 0.4150(2) 0.0239(6) Uani 1 1 d U . .
C13 C 0.4338(3) 0.1972(3) 0.4141(2) 0.0239(6) Uani 1 1 d U . .
C14 C 0.3553(3) 0.1849(3) 0.3412(2) 0.0285(7) Uani 1 1 d U . .
H14 H 0.3448 0.1254 0.2873 0.034 Uiso 1 1 calc R . .
C15 C 0.2926(3) 0.2614(3) 0.3491(2) 0.0306(7) Uani 1 1 d U . .
H15 H 0.2378 0.2543 0.3002 0.037 Uiso 1 1 calc R . .
C16 C 0.3096(3) 0.3478(3) 0.4276(2) 0.0286(7) Uani 1 1 d U . .
H16 H 0.2670 0.4008 0.4339 0.034 Uiso 1 1 calc R . .
C17 C 0.3913(3) 0.3553(3) 0.4981(2) 0.0244(6) Uani 1 1 d U . .
C18 C 0.4170(3) 0.4438(3) 0.5861(2) 0.0246(6) Uani 1 1 d U . .
C19 C 0.3612(3) 0.5273(3) 0.6077(2) 0.0296(7) Uani 1 1 d U . .
H19 H 0.3040 0.5310 0.5652 0.036 Uiso 1 1 calc R . .
C20 C 0.3903(3) 0.6038(3) 0.6913(2) 0.0322(8) Uani 1 1 d U . .
H20 H 0.3534 0.6614 0.7073 0.039 Uiso 1 1 calc R . .
C21 C 0.4732(3) 0.5970(3) 0.7520(2) 0.0290(7) Uani 1 1 d U . .
H21 H 0.4939 0.6491 0.8103 0.035 Uiso 1 1 calc R . .
C22 C 0.5257(3) 0.5124(3) 0.7260(2) 0.0246(6) Uani 1 1 d U . .
C23 C 0.6140(3) 0.4937(3) 0.7857(2) 0.0261(7) Uani 1 1 d U . .
C24 C 0.7136(3) 0.2941(3) 0.81782(19) 0.0250(7) Uani 1 1 d U . .
C25 C 0.8337(3) 0.2946(3) 0.8647(2) 0.0257(7) Uani 1 1 d U . .
C26 C 0.8289(4) 0.1991(3) 0.8834(2) 0.0368(8) Uani 1 1 d U . .
H26 H 0.7478 0.1348 0.8711 0.044 Uiso 1 1 calc R . .
C27 C 0.9458(4) 0.2000(4) 0.9205(3) 0.0469(10) Uani 1 1 d U . .
H27 H 0.9466 0.1346 0.9316 0.056 Uiso 1 1 calc R . .
C28 C 1.0607(4) 0.2970(4) 0.9412(3) 0.0433(9) Uani 1 1 d U . .
H28 H 1.1416 0.2993 0.9668 0.052 Uiso 1 1 calc R . .
C29 C 1.0562(4) 0.3910(3) 0.9238(2) 0.0307(7) Uani 1 1 d U . .
C30 C 1.1769(4) 0.4970(3) 0.9442(2) 0.0303(7) Uani 1 1 d U . .
C31 C 1.1785(4) 0.5824(3) 0.9142(2) 0.0352(8) Uani 1 1 d U . .
H31 H 1.1009 0.5751 0.8808 0.042 Uiso 1 1 calc R . .
C32 C 1.2943(4) 0.6782(4) 0.9333(3) 0.0428(9) Uani 1 1 d U . .
H32 H 1.2976 0.7377 0.9132 0.051 Uiso 1 1 calc R . .
C33 C 1.4053(4) 0.6862(4) 0.9821(3) 0.0432(9) Uani 1 1 d U . .
H33 H 1.4864 0.7509 0.9959 0.052 Uiso 1 1 calc R . .
C34 C 1.3959(4) 0.5987(4) 1.0102(2) 0.0398(9) Uani 1 1 d U . .
H34 H 1.4725 0.6049 1.0439 0.048 Uiso 1 1 calc R . .
N1 N 0.7819(3) -0.2096(2) 0.37287(19) 0.0294(6) Uani 1 1 d U . .
N2 N 0.7972(3) -0.0305(2) 0.51681(17) 0.0230(5) Uani 1 1 d U . .
N3 N 0.7291(2) 0.21492(19) 0.63460(14) 0.0129(4) Uani 1 1 d U . .
N4 N 0.6486(3) 0.0856(2) 0.49799(16) 0.0226(5) Uani 1 1 d U . .
H4A H 0.6445 0.0222 0.4561 0.027 Uiso 1 1 calc R . .
N5 N 0.5772(3) 0.1501(2) 0.48839(17) 0.0221(5) Uani 1 1 d U . .
N6 N 0.4861(3) 0.0273(3) 0.34336(18) 0.0361(7) Uani 1 1 d U . .
H6A H 0.5265 -0.0197 0.3435 0.043 Uiso 1 1 calc R . .
H6B H 0.4339 0.0138 0.2962 0.043 Uiso 1 1 calc R . .
N7 N 0.4512(3) 0.2813(2) 0.49075(17) 0.0230(5) Uani 1 1 d U . .
N8 N 0.4984(3) 0.4374(2) 0.64448(18) 0.0243(6) Uani 1 1 d U . .
N9 N 0.6560(3) 0.5693(3) 0.86716(18) 0.0318(7) Uani 1 1 d U . .
H9A H 0.7069 0.5590 0.9034 0.038 Uiso 1 1 calc R . .
H9B H 0.6327 0.6295 0.8847 0.038 Uiso 1 1 calc R . .
N10 N 0.6410(3) 0.4018(2) 0.75189(17) 0.0256(6) Uani 1 1 d U . .
N11 N 0.7343(3) 0.3943(2) 0.80759(17) 0.0261(6) Uani 1 1 d U . .
H11 H 0.8070 0.4558 0.8361 0.031 Uiso 1 1 calc R . .
N12 N 0.6079(2) 0.2109(2) 0.79242(15) 0.0168(5) Uani 1 1 d U . .
H12A H 0.5393 0.2146 0.7656 0.020 Uiso 1 1 calc R . .
H12B H 0.6002 0.1472 0.8010 0.020 Uiso 1 1 calc R . .
N13 N 0.9455(3) 0.3885(2) 0.88398(17) 0.0257(6) Uani 1 1 d U . .
N14 N 1.2841(3) 0.5047(3) 0.99259(19) 0.0347(7) Uani 1 1 d U . .
O1 O 0.4354(2) 0.1618(2) 0.64339(15) 0.0257(5) Uani 1 1 d DU . .
O2 O 0.7606(3) 0.4250(2) 0.5880(2) 0.0387(6) Uani 1 1 d DU . .
Mn1 Mn 0.58760(5) 0.29788(4) 0.60830(3) 0.02150(16) Uani 1 1 d DU . .
H1WA H 0.3818(16) 0.183(3) 0.6735(7) 0.032 Uiso 1 1 d D . .
H1WB H 0.398(2) 0.1558(9) 0.5946(6) 0.032 Uiso 1 1 d D . .
H2WA H 0.785(3) 0.397(3) 0.5435(12) 0.032 Uiso 1 1 d D . .
H2WB H 0.825(2) 0.466(3) 0.6281(12) 0.032 Uiso 1 1 d D . .
O41 O 0.7205(4) 0.0153(3) 0.9794(2) 0.0642(10) Uani 1 1 d U . .
O42 O 0.6907(4) -0.1797(3) 0.9395(2) 0.0654(10) Uani 1 1 d U . .
O43 O 0.5576(4) -0.1293(3) 0.8597(3) 0.0788(12) Uani 1 1 d U . .
O44 O 0.7798(3) -0.0799(3) 0.8548(2) 0.0594(9) Uani 1 1 d U . .
Cl41 Cl 0.68809(11) -0.09223(8) 0.90938(6) 0.0467(3) Uani 1 1 d U . .
O51 O 1.0045(3) 0.2877(4) 0.3737(2) 0.0479(9) Uani 0.804(3) 1 d PDU A 1
O52 O 0.7997(4) 0.2482(4) 0.2986(3) 0.0703(14) Uani 0.804(3) 1 d PDU A 1
O53 O 0.9242(4) 0.4349(3) 0.3963(3) 0.0601(11) Uani 0.804(3) 1 d PDU A 1
O54 O 0.8335(5) 0.2929(5) 0.4476(4) 0.0676(13) Uani 0.804(3) 1 d PDU A 1
Cl51 Cl 0.89018(10) 0.31409(10) 0.37766(7) 0.0340(3) Uani 0.804(3) 1 d PDU A 1
O56 O 0.8513(12) 0.3077(15) 0.2392(13) 0.065(4) Uani 0.196(3) 1 d PDU A 2
O57 O 1.0335(17) 0.3813(18) 0.3488(9) 0.074(5) Uani 0.196(3) 1 d PDU A 2
O58 O 1.052(2) 0.4454(15) 0.2410(14) 0.066(5) Uani 0.196(3) 1 d PDU A 2
O59 O 1.032(2) 0.2601(18) 0.2079(15) 0.080(5) Uani 0.196(3) 1 d PDU A 2
Cl56 Cl 0.9906(5) 0.3456(4) 0.2590(3) 0.0403(13) Uani 0.196(3) 1 d PDU A 2
C61 C 0.6813(7) -0.0932(8) 1.1676(5) 0.0649(18) Uani 0.804(3) 1 d PDU A 1
C62 C 0.6160(7) -0.0153(6) 1.1557(4) 0.0537(15) Uani 0.804(3) 1 d PDU A 1
H62A H 0.6529 0.0164 1.1143 0.081 Uiso 0.804(3) 1 calc PR A 1
H62B H 0.6315 0.0489 1.2108 0.081 Uiso 0.804(3) 1 calc PR A 1
H62C H 0.5210 -0.0602 1.1343 0.081 Uiso 0.804(3) 1 calc PR A 1
N61 N 0.7313(7) -0.1546(7) 1.1736(5) 0.095(2) Uani 0.804(3) 1 d PDU A 1
C63 C 0.710(4) -0.093(3) 1.1450(16) 0.084(5) Uani 0.196(3) 1 d PDU A 2
C64 C 0.622(2) -0.0323(12) 1.1281(9) 0.078(7) Uani 0.196(3) 1 d PDU A 2
H64A H 0.5788 -0.0686 1.0673 0.117 Uiso 0.196(3) 1 calc PR A 2
H64B H 0.6753 0.0504 1.1433 0.117 Uiso 0.196(3) 1 calc PR A 2
H64C H 0.5544 -0.0394 1.1629 0.117 Uiso 0.196(3) 1 calc PR A 2
N63 N 0.797(3) -0.124(3) 1.129(2) 0.101(6) Uani 0.196(3) 1 d PDU A 2
C71 C 1.0359(6) 0.3052(6) 0.1926(4) 0.0434(13) Uani 0.804(3) 1 d PDU A 1
C72 C 0.9719(6) 0.1769(5) 0.1515(4) 0.0613(16) Uani 0.804(3) 1 d PDU A 1
H72A H 0.8983 0.1545 0.1049 0.092 Uiso 0.804(3) 1 calc PR A 1
H72B H 0.9387 0.1459 0.1940 0.092 Uiso 0.804(3) 1 calc PR A 1
H72C H 1.0362 0.1451 0.1284 0.092 Uiso 0.804(3) 1 calc PR A 1
N71 N 1.0841(6) 0.4018(5) 0.2245(4) 0.0518(13) Uani 0.804(3) 1 d PDU A 1
C73 C 0.8044(17) 0.2496(16) 0.392(2) 0.073(5) Uani 0.196(3) 1 d PDU A 2
C74 C 0.7715(19) 0.1253(15) 0.3301(9) 0.064(6) Uani 0.196(3) 1 d PDU A 2
H74A H 0.7279 0.0715 0.3566 0.096 Uiso 0.196(3) 1 calc PR A 2
H74B H 0.8529 0.1156 0.3164 0.096 Uiso 0.196(3) 1 calc PR A 2
H74C H 0.7125 0.1086 0.2773 0.096 Uiso 0.196(3) 1 calc PR A 2
N73 N 0.827(2) 0.3445(18) 0.4400(14) 0.055(4) Uani 0.196(3) 1 d PDU A 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 N1 1.336(5) . ?
C1 C2 1.375(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.347(5) . ?
C5 C6 1.487(5) . ?
C6 N2 1.344(4) . ?
C6 C7 1.388(5) . ?
C7 C8 1.374(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.336(4) . ?
C10 C11 1.490(4) . ?
C11 N3 1.229(4) . ?
C11 N4 1.339(4) . ?
C12 N5 1.288(4) . ?
C12 N6 1.339(4) . ?
C12 C13 1.486(4) . ?
C13 N7 1.342(4) . ?
C13 C14 1.388(5) . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(4) . ?
C16 H16 0.9500 . ?
C17 N7 1.331(4) . ?
C17 C18 1.485(5) . ?
C18 N8 1.335(4) . ?
C18 C19 1.395(5) . ?
C19 C20 1.370(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(5) . ?
C21 H21 0.9500 . ?
C22 N8 1.338(4) . ?
C22 C23 1.495(5) . ?
C23 N10 1.299(4) . ?
C23 N9 1.333(4) . ?
C24 N12 1.222(4) . ?
C24 N11 1.341(4) . ?
C24 C25 1.493(5) . ?
C25 N13 1.341(4) . ?
C25 C26 1.390(5) . ?
C26 C27 1.389(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(5) . ?
C28 H28 0.9500 . ?
C29 N13 1.339(4) . ?
C29 C30 1.482(5) . ?
C30 N14 1.345(5) . ?
C30 C31 1.385(5) . ?
C31 C32 1.381(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(6) . ?
C33 H33 0.9500 . ?
C34 N14 1.346(5) . ?
C34 H34 0.9500 . ?
N3 Mn1 2.288(2) . ?
N4 N5 1.380(4) . ?
N4 H4A 0.8800 . ?
N5 Mn1 2.252(3) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N7 Mn1 2.315(3) . ?
N8 Mn1 2.299(3) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N10 N11 1.401(4) . ?
N10 Mn1 2.267(3) . ?
N11 H11 0.8800 . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
O1 Mn1 2.289(2) . ?
O1 H1WA 0.863(9) . ?
O1 H1WB 0.864(10) . ?
O2 Mn1 2.213(3) . ?
O2 H2WA 0.828(10) . ?
O2 H2WB 0.829(10) . ?
O41 Cl41 1.416(3) . ?
O42 Cl41 1.424(3) . ?
O43 Cl41 1.447(4) . ?
O44 Cl41 1.424(3) . ?
O51 Cl51 1.416(3) . ?
O52 Cl51 1.408(4) . ?
O53 Cl51 1.424(4) . ?
O54 Cl51 1.446(5) . ?
O56 Cl56 1.419(12) . ?
O57 Cl56 1.425(13) . ?
O58 Cl56 1.411(14) . ?
O59 Cl56 1.407(14) . ?
C61 N61 1.151(9) . ?
C61 C62 1.498(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 N63 1.175(17) . ?
C63 C64 1.528(17) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 N71 1.112(8) . ?
C71 C72 1.475(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 N73 1.170(16) . ?
C73 C74 1.515(16) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
 
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
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.0(3) . . ?
N1 C5 C6 117.3(3) . . ?
C4 C5 C6 121.6(3) . . ?
N2 C6 C7 121.2(3) . . ?
N2 C6 C5 116.5(3) . . ?
C7 C6 C5 122.4(3) . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C8 C9 C10 117.7(3) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 124.0(3) . . ?
N2 C10 C11 116.6(3) . . ?
C9 C10 C11 119.4(3) . . ?
N3 C11 N4 122.4(3) . . ?
N3 C11 C10 122.1(3) . . ?
N4 C11 C10 115.5(3) . . ?
N5 C12 N6 126.9(3) . . ?
N5 C12 C13 113.8(3) . . ?
N6 C12 C13 119.3(3) . . ?
N7 C13 C14 121.9(3) . . ?
N7 C13 C12 114.2(3) . . ?
C14 C13 C12 123.9(3) . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 118.2(3) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
N7 C17 C16 121.8(3) . . ?
N7 C17 C18 114.7(3) . . ?
C16 C17 C18 123.4(3) . . ?
N8 C18 C19 121.8(3) . . ?
N8 C18 C17 114.6(3) . . ?
C19 C18 C17 123.7(3) . . ?
C20 C19 C18 118.7(3) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 118.4(3) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
N8 C22 C21 122.4(3) . . ?
N8 C22 C23 113.9(3) . . ?
C21 C22 C23 123.7(3) . . ?
N10 C23 N9 126.1(3) . . ?
N10 C23 C22 115.1(3) . . ?
N9 C23 C22 118.8(3) . . ?
N12 C24 N11 124.1(3) . . ?
N12 C24 C25 123.0(3) . . ?
N11 C24 C25 112.9(3) . . ?
N13 C25 C26 122.5(3) . . ?
N13 C25 C24 116.8(3) . . ?
C26 C25 C24 120.6(3) . . ?
C27 C26 C25 118.2(3) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 118.9(4) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
N13 C29 C28 122.2(3) . . ?
N13 C29 C30 116.6(3) . . ?
C28 C29 C30 121.1(3) . . ?
N14 C30 C31 122.3(3) . . ?
N14 C30 C29 116.3(3) . . ?
C31 C30 C29 121.4(3) . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C33 C32 C31 118.9(4) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 C32 118.6(4) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
N14 C34 C33 123.6(4) . . ?
N14 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
C1 N1 C5 118.5(3) . . ?
C10 N2 C6 117.9(3) . . ?
C11 N3 Mn1 116.7(2) . . ?
C11 N4 N5 115.0(3) . . ?
C11 N4 H4A 122.5 . . ?
N5 N4 H4A 122.5 . . ?
C12 N5 N4 119.7(3) . . ?
C12 N5 Mn1 124.2(2) . . ?
N4 N5 Mn1 115.93(18) . . ?
C12 N6 H6A 120.0 . . ?
C12 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C17 N7 C13 119.6(3) . . ?
C17 N7 Mn1 120.8(2) . . ?
C13 N7 Mn1 119.5(2) . . ?
C18 N8 C22 118.9(3) . . ?
C18 N8 Mn1 121.4(2) . . ?
C22 N8 Mn1 119.7(2) . . ?
C23 N9 H9A 120.0 . . ?
C23 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C23 N10 N11 113.0(3) . . ?
C23 N10 Mn1 121.4(2) . . ?
N11 N10 Mn1 123.3(2) . . ?
C24 N11 N10 120.5(3) . . ?
C24 N11 H11 119.7 . . ?
N10 N11 H11 119.7 . . ?
C24 N12 H12A 120.0 . . ?
C24 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C29 N13 C25 118.7(3) . . ?
C30 N14 C34 117.4(3) . . ?
Mn1 O1 H1WA 118(2) . . ?
Mn1 O1 H1WB 74.4(13) . . ?
H1WA O1 H1WB 98.1(12) . . ?
Mn1 O2 H2WA 113(2) . . ?
Mn1 O2 H2WB 119(2) . . ?
H2WA O2 H2WB 109.9(17) . . ?
O2 Mn1 N5 93.13(11) . . ?
O2 Mn1 N10 92.03(11) . . ?
N5 Mn1 N10 153.87(10) . . ?
O2 Mn1 N3 85.65(9) . . ?
N5 Mn1 N3 69.52(9) . . ?
N10 Mn1 N3 85.38(9) . . ?
O2 Mn1 O1 169.96(9) . . ?
N5 Mn1 O1 87.42(9) . . ?
N10 Mn1 O1 83.23(10) . . ?
N3 Mn1 O1 85.15(8) . . ?
O2 Mn1 N8 88.34(10) . . ?
N5 Mn1 N8 136.59(10) . . ?
N10 Mn1 N8 69.15(10) . . ?
N3 Mn1 N8 153.59(9) . . ?
O1 Mn1 N8 98.16(9) . . ?
O2 Mn1 N7 92.22(10) . . ?
N5 Mn1 N7 68.09(9) . . ?
N10 Mn1 N7 137.25(10) . . ?
N3 Mn1 N7 137.36(9) . . ?
O1 Mn1 N7 97.27(9) . . ?
N8 Mn1 N7 68.49(10) . . ?
O41 Cl41 O44 110.0(2) . . ?
O41 Cl41 O42 110.2(2) . . ?
O44 Cl41 O42 109.3(2) . . ?
O41 Cl41 O43 110.4(2) . . ?
O44 Cl41 O43 108.3(2) . . ?
O42 Cl41 O43 108.7(3) . . ?
O52 Cl51 O51 109.8(3) . . ?
O52 Cl51 O53 109.1(3) . . ?
O51 Cl51 O53 110.2(3) . . ?
O52 Cl51 O54 111.9(3) . . ?
O51 Cl51 O54 109.8(3) . . ?
O53 Cl51 O54 106.1(3) . . ?
O59 Cl56 O58 105.9(14) . . ?
O59 Cl56 O56 111.1(12) . . ?
O58 Cl56 O56 110.7(12) . . ?
O59 Cl56 O57 114.2(14) . . ?
O58 Cl56 O57 105.7(12) . . ?
O56 Cl56 O57 109.1(11) . . ?
N61 C61 C62 177.6(8) . . ?
N63 C63 C64 149(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N71 C71 C72 179.2(7) . . ?
N73 C73 C74 178.2(19) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    1.138
_refine_diff_density_min   -0.812
_refine_diff_density_rms    0.092
