data_04src1116
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. C. Matthews
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C26 H35 Cl3 Mn2 N13 O21.50'
_chemical_formula_weight          1089.90
 
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                    9.1978(8)
_cell_length_b                    12.711(4)
_cell_length_c                    18.081(5)
_cell_angle_alpha                 88.34(2)
_cell_angle_beta                  80.737(12)
_cell_angle_gamma                 86.262(14)
_cell_volume                      2081.7(8)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     8784
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Slab
_exptl_crystal_colour             Orange
_exptl_crystal_size_max           0.24
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.739
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1110
_exptl_absorpt_coefficient_mu     0.898
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8133
_exptl_absorpt_correction_T_max   0.9650
_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    'graphite'
_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             39474
_diffrn_reflns_av_R_equivalents   0.0750
_diffrn_reflns_av_sigmaI/netI     0.0996
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          3.18
_diffrn_reflns_theta_max          27.48
_reflns_number_total              9493
_reflns_number_gt                 5809
_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)+(0.0951P)²+12.9094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          9493
_refine_ls_number_parameters      664
_refine_ls_number_restraints      632
_refine_ls_R_factor_all           0.1575
_refine_ls_R_factor_gt            0.0943
_refine_ls_wR_factor_ref          0.2472
_refine_ls_wR_factor_gt           0.2176
_refine_ls_goodness_of_fit_ref    1.047
_refine_ls_restrained_S_all       1.022
_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
C1 C 0.0660(7) 0.9807(6) 0.2291(4) 0.0431(17) Uani 1 1 d U . .
H1 H -0.0046 1.0061 0.2699 0.052 Uiso 1 1 calc R . .
C2 C 0.1194(8) 1.0503(7) 0.1738(5) 0.0517(19) Uani 1 1 d U . .
H2 H 0.0860 1.1226 0.1764 0.062 Uiso 1 1 calc R . .
C3 C 0.2210(8) 1.0150(6) 0.1150(5) 0.0470(18) Uani 1 1 d U . .
H3 H 0.2579 1.0619 0.0756 0.056 Uiso 1 1 calc R . .
C4 C 0.2689(8) 0.9100(6) 0.1137(4) 0.0419(16) Uani 1 1 d U . .
H4 H 0.3398 0.8831 0.0735 0.050 Uiso 1 1 calc R . .
C5 C 0.2116(7) 0.8448(6) 0.1720(4) 0.0363(14) Uani 1 1 d U . .
C6 C 0.2577(7) 0.7312(6) 0.1749(4) 0.0344(14) Uani 1 1 d U . .
C7 C 0.2029(7) 0.4968(5) 0.1779(3) 0.0309(13) Uani 1 1 d U . .
C8 C 0.2743(7) 0.3915(5) 0.1918(4) 0.0320(13) Uani 1 1 d U . .
C9 C 0.3177(8) 0.3162(6) 0.1377(4) 0.0414(16) Uani 1 1 d U . .
H9 H 0.2936 0.3262 0.0887 0.050 Uiso 1 1 calc R . .
C10 C 0.3965(8) 0.2263(6) 0.1564(4) 0.0446(17) Uani 1 1 d U . .
H10 H 0.4308 0.1750 0.1195 0.054 Uiso 1 1 calc R . .
C11 C 0.4263(8) 0.2103(6) 0.2290(4) 0.0400(16) Uani 1 1 d U . .
H11 H 0.4787 0.1479 0.2429 0.048 Uiso 1 1 calc R . .
C12 C 0.3767(7) 0.2885(5) 0.2800(4) 0.0306(13) Uani 1 1 d U . .
C13 C 0.4021(7) 0.2832(5) 0.3601(4) 0.0301(13) Uani 1 1 d U . .
C14 C 0.4664(7) 0.1972(5) 0.3936(4) 0.0325(14) Uani 1 1 d U . .
H14 H 0.5018 0.1361 0.3656 0.039 Uiso 1 1 calc R . .
C15 C 0.4782(7) 0.2018(5) 0.4679(4) 0.0344(14) Uani 1 1 d U . .
H15 H 0.5216 0.1434 0.4922 0.041 Uiso 1 1 calc R . .
C16 C 0.4259(7) 0.2933(5) 0.5083(3) 0.0303(13) Uani 1 1 d U . .
H16 H 0.4328 0.2977 0.5600 0.036 Uiso 1 1 calc R . .
C17 C 0.3648(6) 0.3757(5) 0.4712(3) 0.0249(12) Uani 1 1 d U . .
C18 C 0.3005(6) 0.4776(5) 0.5054(3) 0.0253(12) Uani 1 1 d U . .
C19 C 0.0919(7) 0.6816(5) 0.4464(3) 0.0293(13) Uani 1 1 d U . .
C20 C -0.0045(7) 0.7789(5) 0.4683(4) 0.0313(13) Uani 1 1 d U . .
C21 C -0.0307(8) 0.8158(5) 0.5402(4) 0.0374(15) Uani 1 1 d U . .
H21 H 0.0129 0.7799 0.5788 0.045 Uiso 1 1 calc R . .
C22 C -0.1220(8) 0.9066(6) 0.5554(4) 0.0430(17) Uani 1 1 d U . .
H22 H -0.1412 0.9344 0.6045 0.052 Uiso 1 1 calc R . .
C23 C -0.1840(7) 0.9553(5) 0.4982(5) 0.0427(17) Uani 1 1 d U . .
H23 H -0.2487 1.0165 0.5075 0.051 Uiso 1 1 calc R . .
C24 C -0.1519(7) 0.9153(5) 0.4282(4) 0.0396(15) Uani 1 1 d U . .
H24 H -0.1936 0.9509 0.3890 0.048 Uiso 1 1 calc R . .
N1 N 0.1095(6) 0.8786(5) 0.2279(3) 0.0365(12) Uani 1 1 d U . .
N2 N 0.3894(6) 0.6991(5) 0.1379(3) 0.0472(16) Uani 1 1 d U . .
H2A H 0.4190 0.6319 0.1386 0.057 Uiso 1 1 calc R . .
H2B H 0.4469 0.7451 0.1129 0.057 Uiso 1 1 calc R . .
N3 N 0.1634(6) 0.6712(4) 0.2136(3) 0.0304(11) Uani 1 1 d U . .
N4 N 0.2200(6) 0.5672(4) 0.2260(3) 0.0297(11) Uani 1 1 d U . .
N5 N 0.1380(7) 0.5147(5) 0.1181(3) 0.0431(15) Uani 1 1 d U . .
H5A H 0.1022 0.5785 0.1083 0.052 Uiso 1 1 calc R . .
H5B H 0.1307 0.4627 0.0880 0.052 Uiso 1 1 calc R . .
N6 N 0.3029(5) 0.3769(4) 0.2623(3) 0.0272(10) Uani 1 1 d U . .
N7 N 0.3525(5) 0.3710(4) 0.3981(3) 0.0240(10) Uani 1 1 d U . .
N8 N 0.3343(5) 0.5063(4) 0.5711(3) 0.0290(11) Uani 1 1 d U . .
H8A H 0.2963 0.5662 0.5913 0.035 Uiso 1 1 calc R . .
H8B H 0.3945 0.4653 0.5941 0.035 Uiso 1 1 calc R . .
N9 N 0.2139(5) 0.5311(4) 0.4669(3) 0.0274(11) Uani 1 1 d U . .
N10 N 0.1408(5) 0.6236(4) 0.4986(3) 0.0274(11) Uani 1 1 d U . .
N12 N -0.0631(6) 0.8270(4) 0.4118(3) 0.0340(12) Uani 1 1 d U . .
O1 O 0.1156(5) 0.6598(4) 0.3755(2) 0.0321(10) Uani 1 1 d U . .
O2 O -0.1952(5) 0.8237(4) 0.2554(3) 0.0461(13) Uani 1 1 d DU . .
O3 O -0.1332(5) 0.6139(5) 0.3073(3) 0.0551(15) Uani 1 1 d DU . .
O4 O 0.0153(5) 0.4366(4) 0.3617(2) 0.0309(10) Uani 1 1 d DU . .
O5 O 0.4538(5) 0.5914(4) 0.3296(3) 0.0340(10) Uani 1 1 d DU . .
Mn1 Mn -0.00389(10) 0.75092(8) 0.29981(6) 0.0326(3) Uani 1 1 d DU . .
Mn2 Mn 0.23834(10) 0.50872(8) 0.34495(5) 0.0261(2) Uani 1 1 d DU . .
H2WA H -0.201(5) 0.821(6) 0.2097(12) 0.039 Uiso 1 1 d D . .
H2WB H -0.279(3) 0.836(6) 0.279(2) 0.039 Uiso 1 1 d D . .
H3WA H -0.103(5) 0.556(2) 0.324(3) 0.039 Uiso 1 1 d D . .
H3WB H -0.220(3) 0.626(3) 0.329(3) 0.039 Uiso 1 1 d D . .
H4WA H 0.000(6) 0.394(4) 0.331(2) 0.039 Uiso 1 1 d D . .
H4WB H -0.018(6) 0.417(5) 0.4047(13) 0.039 Uiso 1 1 d D . .
H5WA H 0.507(5) 0.578(4) 0.289(2) 0.039 Uiso 1 1 d D . .
H5WB H 0.434(5) 0.6571(16) 0.330(3) 0.039 Uiso 1 1 d D . .
O11 O 0.3080(8) 0.8524(7) 0.3843(4) 0.093(2) Uani 1 1 d U . .
O12 O 0.4823(10) 0.8062(5) 0.2837(6) 0.111(3) Uani 1 1 d U . .
O13 O 0.3721(9) 0.9748(5) 0.2914(4) 0.079(2) Uani 1 1 d U . .
O14 O 0.5376(7) 0.9234(6) 0.3693(4) 0.083(2) Uani 1 1 d U . .
Cl11 Cl 0.42473(17) 0.88997(13) 0.33217(10) 0.0368(4) Uani 1 1 d U . .
O21 O 0.7069(8) 0.6836(7) 0.0724(7) 0.128(4) Uani 1 1 d U . .
O22 O 0.9233(10) 0.6245(6) 0.0061(4) 0.094(3) Uani 1 1 d U . .
O23 O 0.8436(10) 0.7993(6) -0.0005(4) 0.094(2) Uani 1 1 d U . .
O24 O 0.9242(9) 0.7281(5) 0.1052(4) 0.082(2) Uani 1 1 d U . .
Cl21 Cl 0.84912(19) 0.71063(14) 0.04669(9) 0.0382(4) Uani 1 1 d U . .
O31 O -0.0221(6) 1.2697(5) 0.2708(4) 0.0693(18) Uani 1 1 d U . .
O32 O -0.2674(6) 1.3348(5) 0.3039(4) 0.0628(16) Uani 1 1 d U . .
O33 O -0.1961(10) 1.2395(9) 0.1952(5) 0.130(3) Uani 1 1 d U . .
O34 O -0.2104(9) 1.1516(6) 0.2957(7) 0.133(4) Uani 1 1 d U . .
Cl33 Cl -0.1736(2) 1.2574(2) 0.26523(12) 0.0587(6) Uani 1 1 d U . .
C41 C 0.797(2) 0.0190(11) 0.1065(12) 0.168(7) Uani 1 1 d U . .
H41A H 0.8219 0.0737 0.0681 0.252 Uiso 1 1 calc R . .
H41B H 0.8733 -0.0391 0.0998 0.252 Uiso 1 1 calc R . .
H41C H 0.7922 0.0488 0.1563 0.252 Uiso 1 1 calc R . .
N41 N 0.6603(13) -0.0188(9) 0.0999(5) 0.096(3) Uani 1 1 d U . .
O41 O 0.5932(10) 0.0328(8) 0.0574(4) 0.111(3) Uani 1 1 d U . .
O42 O 0.6225(11) -0.1041(9) 0.1355(5) 0.129(4) Uani 1 1 d U . .
O71 O 0.6818(12) 0.5597(12) 0.2274(7) 0.068(4) Uani 0.50 1 d PDU A 1
H71A H 0.686(13) 0.493(2) 0.226(10) 0.102 Uiso 0.50 1 d PD B 1
H71B H 0.70(3) 0.582(12) 0.183(4) 0.102 Uiso 0.50 1 d PD C 1
C51 C 0.723(2) 0.3436(17) 0.0403(11) 0.073(5) Uani 0.50 1 d PU D 1
H51A H 0.7199 0.3073 0.0890 0.109 Uiso 0.50 1 calc PR D 1
H51B H 0.8211 0.3694 0.0240 0.109 Uiso 0.50 1 calc PR D 1
H51C H 0.7010 0.2943 0.0033 0.109 Uiso 0.50 1 calc PR D 1
N51 N 0.6091(12) 0.4354(10) 0.0471(8) 0.054(3) Uani 0.50 1 d PU D 1
O51 O 0.6097(11) 0.4554(13) -0.0201(8) 0.165(9) Uani 0.50 1 d PU D 1
O52 O 0.5616(13) 0.4725(9) 0.1081(7) 0.061(3) Uani 0.50 1 d PU D 1
C61 C 0.7163(17) 0.4176(14) 0.0789(9) 0.047(3) Uani 0.50 1 d PU E 2
H61A H 0.6638 0.3527 0.0879 0.070 Uiso 0.50 1 calc PR E 2
H61B H 0.8211 0.3999 0.0608 0.070 Uiso 0.50 1 calc PR E 2
H61C H 0.6743 0.4616 0.0413 0.070 Uiso 0.50 1 calc PR E 2
N61 N 0.7013(12) 0.4751(9) 0.1484(6) 0.036(2) Uani 0.50 1 d PU E 2
O61 O 0.5785(11) 0.4988(8) 0.1808(6) 0.042(2) Uani 0.50 1 d PU E 2
O62 O 0.8138(11) 0.4992(9) 0.1693(6) 0.049(3) Uani 0.50 1 d PU E 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 1.333(9) . ?
C1 C2 1.368(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.364(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(9) . ?
C4 H4 0.9500 . ?
C5 N1 1.325(9) . ?
C5 C6 1.479(10) . ?
C6 N3 1.298(8) . ?
C6 N2 1.331(9) . ?
C7 N4 1.300(8) . ?
C7 N5 1.324(8) . ?
C7 C8 1.485(10) . ?
C8 N6 1.347(8) . ?
C8 C9 1.383(10) . ?
C9 C10 1.376(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(10) . ?
C11 H11 0.9500 . ?
C12 N6 1.332(8) . ?
C12 C13 1.502(9) . ?
C13 N7 1.343(8) . ?
C13 C14 1.380(9) . ?
C14 C15 1.369(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(8) . ?
C16 H16 0.9500 . ?
C17 N7 1.348(7) . ?
C17 C18 1.497(9) . ?
C18 N9 1.290(7) . ?
C18 N8 1.342(8) . ?
C19 O1 1.299(7) . ?
C19 N10 1.300(8) . ?
C19 C20 1.498(9) . ?
C20 N12 1.344(8) . ?
C20 C21 1.375(10) . ?
C21 C22 1.390(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.358(11) . ?
C23 H23 0.9500 . ?
C24 N12 1.355(9) . ?
C24 H24 0.9500 . ?
N1 Mn1 2.252(5) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 N4 1.414(7) . ?
N3 Mn1 2.222(6) . ?
N4 Mn2 2.284(5) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 Mn2 2.264(5) . ?
N7 Mn2 2.253(5) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N9 N10 1.405(7) . ?
N9 Mn2 2.204(5) . ?
N12 Mn1 2.242(6) . ?
O1 Mn1 2.156(4) . ?
O1 Mn2 2.201(5) . ?
O2 Mn1 2.190(5) . ?
O2 H2WA 0.838(18) . ?
O2 H2WB 0.829(18) . ?
O3 Mn1 2.161(5) . ?
O3 H3WA 0.839(18) . ?
O3 H3WB 0.841(19) . ?
O4 Mn2 2.274(4) . ?
O4 H4WA 0.819(18) . ?
O4 H4WB 0.824(18) . ?
O5 Mn2 2.278(5) . ?
O5 H5WA 0.831(19) . ?
O5 H5WB 0.842(19) . ?
O11 Cl11 1.409(6) . ?
O12 Cl11 1.419(7) . ?
O13 Cl11 1.393(5) . ?
O14 Cl11 1.417(6) . ?
O21 Cl21 1.378(8) . ?
O22 Cl21 1.411(7) . ?
O23 Cl21 1.397(7) . ?
O24 Cl21 1.383(6) . ?
O31 Cl33 1.431(6) . ?
O32 Cl33 1.392(6) . ?
O33 Cl33 1.344(8) . ?
O34 Cl33 1.477(9) . ?
C41 N41 1.401(19) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
N41 O41 1.214(11) . ?
N41 O42 1.283(14) . ?
O71 H71A 0.84(2) . ?
O71 H71B 0.84(2) . ?
C51 N51 1.51(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N51 O52 1.217(17) . ?
N51 O51 1.23(2) . ?
C61 N61 1.45(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
N61 O61 1.208(14) . ?
N61 O62 1.217(14) . ?
 
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 122.4(7) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.4(8) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.8(7) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 118.5(7) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.6(7) . . ?
N1 C5 C6 115.6(6) . . ?
C4 C5 C6 121.8(7) . . ?
N3 C6 N2 125.7(7) . . ?
N3 C6 C5 116.0(6) . . ?
N2 C6 C5 118.3(6) . . ?
N4 C7 N5 125.4(6) . . ?
N4 C7 C8 113.8(5) . . ?
N5 C7 C8 120.7(6) . . ?
N6 C8 C9 121.6(6) . . ?
N6 C8 C7 113.8(6) . . ?
C9 C8 C7 124.5(6) . . ?
C10 C9 C8 118.5(7) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C11 120.4(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 117.4(7) . . ?
C12 C11 H11 121.3 . . ?
C10 C11 H11 121.3 . . ?
N6 C12 C11 122.8(6) . . ?
N6 C12 C13 113.6(6) . . ?
C11 C12 C13 123.6(6) . . ?
N7 C13 C14 121.9(6) . . ?
N7 C13 C12 113.3(5) . . ?
C14 C13 C12 124.9(6) . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 119.9(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 118.2(6) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
N7 C17 C16 122.0(6) . . ?
N7 C17 C18 112.5(5) . . ?
C16 C17 C18 125.5(6) . . ?
N9 C18 N8 125.4(6) . . ?
N9 C18 C17 114.5(5) . . ?
N8 C18 C17 120.1(5) . . ?
O1 C19 N10 124.8(6) . . ?
O1 C19 C20 116.3(5) . . ?
N10 C19 C20 118.8(6) . . ?
N12 C20 C21 122.8(6) . . ?
N12 C20 C19 114.5(6) . . ?
C21 C20 C19 122.7(6) . . ?
C20 C21 C22 118.7(6) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 118.7(7) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C24 C23 C22 119.4(6) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
N12 C24 C23 123.1(6) . . ?
N12 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C5 N1 C1 118.2(6) . . ?
C5 N1 Mn1 115.2(5) . . ?
C1 N1 Mn1 125.6(5) . . ?
C6 N2 H2A 120.0 . . ?
C6 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C6 N3 N4 114.4(5) . . ?
C6 N3 Mn1 116.1(5) . . ?
N4 N3 Mn1 120.7(4) . . ?
C7 N4 N3 117.2(5) . . ?
C7 N4 Mn2 117.1(4) . . ?
N3 N4 Mn2 119.9(4) . . ?
C7 N5 H5A 120.0 . . ?
C7 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C12 N6 C8 119.3(6) . . ?
C12 N6 Mn2 121.8(4) . . ?
C8 N6 Mn2 118.8(4) . . ?
C13 N7 C17 119.4(5) . . ?
C13 N7 Mn2 122.0(4) . . ?
C17 N7 Mn2 118.5(4) . . ?
C18 N8 H8A 120.0 . . ?
C18 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C18 N9 N10 117.4(5) . . ?
C18 N9 Mn2 119.7(4) . . ?
N10 N9 Mn2 119.8(3) . . ?
C19 N10 N9 109.3(5) . . ?
C20 N12 C24 117.2(6) . . ?
C20 N12 Mn1 115.9(4) . . ?
C24 N12 Mn1 126.8(5) . . ?
C19 O1 Mn1 119.4(4) . . ?
C19 O1 Mn2 116.2(4) . . ?
Mn1 O1 Mn2 122.9(2) . . ?
Mn1 O2 H2WA 121(3) . . ?
Mn1 O2 H2WB 127(3) . . ?
H2WA O2 H2WB 109(3) . . ?
Mn1 O3 H3WA 122(3) . . ?
Mn1 O3 H3WB 112(3) . . ?
H3WA O3 H3WB 107(3) . . ?
Mn2 O4 H4WA 118(3) . . ?
Mn2 O4 H4WB 117(3) . . ?
H4WA O4 H4WB 111(3) . . ?
Mn2 O5 H5WA 112(3) . . ?
Mn2 O5 H5WB 109(3) . . ?
H5WA O5 H5WB 107(3) . . ?
O1 Mn1 O3 83.24(19) . . ?
O1 Mn1 O2 157.76(18) . . ?
O3 Mn1 O2 82.0(2) . . ?
O1 Mn1 N3 82.58(17) . . ?
O3 Mn1 N3 89.6(2) . . ?
O2 Mn1 N3 113.8(2) . . ?
O1 Mn1 N12 73.50(18) . . ?
O3 Mn1 N12 105.2(2) . . ?
O2 Mn1 N12 94.5(2) . . ?
N3 Mn1 N12 149.81(19) . . ?
O1 Mn1 N1 119.19(18) . . ?
O3 Mn1 N1 148.3(2) . . ?
O2 Mn1 N1 81.29(19) . . ?
N3 Mn1 N1 73.0(2) . . ?
N12 Mn1 N1 102.7(2) . . ?
O1 Mn2 N9 69.80(17) . . ?
O1 Mn2 N7 140.23(17) . . ?
N9 Mn2 N7 70.46(18) . . ?
O1 Mn2 N6 149.68(17) . . ?
N9 Mn2 N6 138.28(19) . . ?
N7 Mn2 N6 69.25(18) . . ?
O1 Mn2 O4 86.58(17) . . ?
N9 Mn2 O4 89.47(17) . . ?
N7 Mn2 O4 94.42(17) . . ?
N6 Mn2 O4 83.27(17) . . ?
O1 Mn2 O5 89.71(17) . . ?
N9 Mn2 O5 89.53(18) . . ?
N7 Mn2 O5 88.62(16) . . ?
N6 Mn2 O5 99.84(18) . . ?
O4 Mn2 O5 176.27(17) . . ?
O1 Mn2 N4 82.90(17) . . ?
N9 Mn2 N4 152.34(19) . . ?
N7 Mn2 N4 136.51(19) . . ?
N6 Mn2 N4 69.33(19) . . ?
O4 Mn2 N4 93.40(17) . . ?
O5 Mn2 N4 85.84(17) . . ?
O13 Cl11 O11 109.6(5) . . ?
O13 Cl11 O14 109.0(4) . . ?
O11 Cl11 O14 110.6(4) . . ?
O13 Cl11 O12 110.4(5) . . ?
O11 Cl11 O12 107.8(5) . . ?
O14 Cl11 O12 109.4(6) . . ?
O21 Cl21 O24 111.6(6) . . ?
O21 Cl21 O23 108.5(6) . . ?
O24 Cl21 O23 111.6(5) . . ?
O21 Cl21 O22 107.4(6) . . ?
O24 Cl21 O22 107.6(4) . . ?
O23 Cl21 O22 110.0(5) . . ?
O33 Cl33 O32 115.9(5) . . ?
O33 Cl33 O31 113.5(5) . . ?
O32 Cl33 O31 112.1(4) . . ?
O33 Cl33 O34 95.8(7) . . ?
O32 Cl33 O34 110.5(5) . . ?
O31 Cl33 O34 107.5(5) . . ?
N41 C41 H41A 109.5 . . ?
N41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N41 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O41 N41 O42 127.5(13) . . ?
O41 N41 C41 114.1(14) . . ?
O42 N41 C41 118.3(12) . . ?
H71A O71 H71B 107(3) . . ?
O52 N51 O51 140.2(13) . . ?
O52 N51 C51 120.2(13) . . ?
O51 N51 C51 98.9(12) . . ?
N61 C61 H61A 109.5 . . ?
N61 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N61 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O61 N61 O62 123.9(12) . . ?
O61 N61 C61 118.4(12) . . ?
O62 N61 C61 117.6(12) . . ?
 
_diffrn_measured_fraction_theta_max    0.994
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.994
_refine_diff_density_max    1.719
_refine_diff_density_min   -1.605
_refine_diff_density_rms    0.126
