data_s94
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. Craig Matthews
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C122 H118 Cl10 Mn9 N58 O60'
_chemical_formula_weight          4205.70
 
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'
 '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            Tetragonal
_symmetry_space_group_name_H-M    I-4
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 'y, -x, -z'
 '-y, x, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 
_cell_length_a                    18.497(5)
_cell_length_b                    18.497(5)
_cell_length_c                    24.801(5)
_cell_angle_alpha                 90.000(5)
_cell_angle_beta                  90.000(5)
_cell_angle_gamma                 90.000(5)
_cell_volume                      8485(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     9620
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Block
_exptl_crystal_colour             'Dark Red'
_exptl_crystal_size_max           0.10
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.646
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              4262
_exptl_absorpt_coefficient_mu     0.908
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9147
_exptl_absorpt_correction_T_max   0.9560
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
 
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             38645
_diffrn_reflns_av_R_equivalents   0.1508
_diffrn_reflns_av_sigmaI/netI     0.1758
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -32
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          3.11
_diffrn_reflns_theta_max          27.39
_reflns_number_total              9616
_reflns_number_gt                 5626
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement        
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction         
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_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)+(0.1433P)²+29.2766P] 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_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.53(5)
_refine_ls_number_reflns          9616
_refine_ls_number_parameters      590
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.2096
_refine_ls_R_factor_gt            0.1341
_refine_ls_wR_factor_ref          0.3120
_refine_ls_wR_factor_gt           0.2755
_refine_ls_goodness_of_fit_ref    1.115
_refine_ls_restrained_S_all       1.115
_refine_ls_shift/su_max           0.220
_refine_ls_shift/su_mean          0.021
 
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 0.1727(7) 0.7955(6) 0.8023(5) 0.039(3) Uani 1 1 d . . .
H1 H 0.1809 0.8159 0.8369 0.047 Uiso 1 1 calc R . .
C2 C 0.1158(7) 0.7452(9) 0.7953(8) 0.063(5) Uani 1 1 d . . .
H2 H 0.0846 0.7328 0.8243 0.076 Uiso 1 1 calc R . .
C3 C 0.1072(7) 0.7146(8) 0.7450(8) 0.056(4) Uani 1 1 d . . .
H3 H 0.0702 0.6796 0.7398 0.067 Uiso 1 1 calc R . .
C4 C 0.1490(7) 0.7324(7) 0.7034(7) 0.048(3) Uani 1 1 d . . .
H4 H 0.1424 0.7100 0.6693 0.058 Uiso 1 1 calc R . .
C5 C 0.2047(6) 0.7867(7) 0.7109(6) 0.038(3) Uani 1 1 d . . .
C6 C 0.2547(7) 0.8117(7) 0.6677(5) 0.041(3) Uani 1 1 d . . .
C7 C 0.3993(6) 0.9248(6) 0.6707(5) 0.036(3) Uani 1 1 d . . .
C8 C 0.4511(6) 0.9609(6) 0.6337(5) 0.033(3) Uani 1 1 d . . .
C9 C 0.4493(7) 0.9602(8) 0.5774(5) 0.047(3) Uani 1 1 d . . .
H9 H 0.4135 0.9326 0.5592 0.056 Uiso 1 1 calc R . .
C10 C 0.5000 1.0000 0.5474(9) 0.058(6) Uani 1 2 d S . .
H10 H 0.5000 1.0000 0.5091 0.070 Uiso 1 2 calc SR . .
C11 C 0.0906(8) 0.9617(7) 0.7264(7) 0.057(4) Uani 1 1 d . . .
H11 H 0.0895 0.9822 0.7616 0.069 Uiso 1 1 calc R . .
C12 C 0.0408(9) 0.9037(8) 0.7113(8) 0.070(5) Uani 1 1 d . . .
H12 H 0.0060 0.8867 0.7365 0.084 Uiso 1 1 calc R . .
C13 C 0.0443(8) 0.8758(7) 0.6637(7) 0.057(4) Uani 1 1 d . . .
H13 H 0.0120 0.8383 0.6535 0.069 Uiso 1 1 calc R . .
C14 C 0.0957(7) 0.9012(8) 0.6273(8) 0.062(4) Uani 1 1 d . . .
H14 H 0.0983 0.8807 0.5922 0.074 Uiso 1 1 calc R . .
C15 C 0.1417(7) 0.9544(8) 0.6410(5) 0.047(3) Uani 1 1 d . . .
C16 C 0.2019(7) 0.9850(7) 0.6102(6) 0.046(4) Uani 1 1 d . . .
C21 C 0.1482(8) 1.1893(8) 0.6334(8) 0.062(4) Uani 1 1 d . . .
H21 H 0.1683 1.1615 0.6049 0.074 Uiso 1 1 calc R . .
C22 C 0.1135(9) 1.2543(7) 0.6212(7) 0.058(4) Uani 1 1 d . . .
H22 H 0.1074 1.2704 0.5851 0.070 Uiso 1 1 calc R . .
C23 C 0.0889(8) 1.2929(7) 0.6639(7) 0.054(4) Uani 1 1 d . . .
H23 H 0.0670 1.3384 0.6568 0.065 Uiso 1 1 calc R . .
C24 C 0.0934(7) 1.2721(7) 0.7136(7) 0.048(4) Uani 1 1 d . . .
H24 H 0.0739 1.2990 0.7428 0.058 Uiso 1 1 calc R . .
C25 C 0.1316(7) 1.2032(8) 0.7206(6) 0.049(4) Uani 1 1 d . . .
C26 C 0.1446(6) 1.1724(8) 0.7753(6) 0.050(4) Uani 1 1 d . . .
C27 C 0.2441(7) 1.0244(7) 0.8160(5) 0.039(3) Uani 1 1 d . . .
C28 C 0.2739(6) 0.9859(6) 0.8617(4) 0.032(3) Uani 1 1 d . . .
C29 C 0.2635(8) 1.0045(8) 0.9148(7) 0.059(4) Uani 1 1 d . . .
H29 H 0.2355 1.0457 0.9241 0.071 Uiso 1 1 calc R . .
C30 C 0.2936(9) 0.9633(9) 0.9534(6) 0.063(4) Uani 1 1 d . . .
H30 H 0.2863 0.9762 0.9900 0.076 Uiso 1 1 calc R . .
C31 C 0.3356(8) 0.9019(8) 0.9415(7) 0.059(4) Uani 1 1 d . . .
H31 H 0.3571 0.8724 0.9685 0.071 Uiso 1 1 calc R . .
C32 C 0.3429(8) 0.8881(8) 0.8849(6) 0.048(3) Uani 1 1 d . . .
C33 C 0.3865(6) 0.8262(6) 0.8632(5) 0.032(3) Uani 1 1 d . . .
N1 N 0.2148(5) 0.8148(6) 0.7612(5) 0.047(3) Uani 1 1 d . . .
N2 N 0.2481(6) 0.7871(6) 0.6178(5) 0.057(3) Uani 1 1 d . . .
H2A H 0.2782 0.8018 0.5926 0.068 Uiso 1 1 calc R . .
H2B H 0.2137 0.7560 0.6099 0.068 Uiso 1 1 calc R . .
N3 N 0.3031(5) 0.8573(5) 0.6840(3) 0.028(2) Uani 1 1 d . . .
N4 N 0.3493(5) 0.8840(5) 0.6468(4) 0.034(2) Uani 1 1 d . . .
N5 N 0.5000 1.0000 0.6588(6) 0.037(4) Uani 1 2 d S . .
N11 N 0.1372(5) 0.9848(5) 0.6898(5) 0.044(3) Uani 1 1 d . . .
N12 N 0.2154(6) 0.9613(7) 0.5585(5) 0.057(3) Uani 1 1 d . . .
H12A H 0.2502 0.9812 0.5394 0.068 Uiso 1 1 calc R . .
H12B H 0.1892 0.9263 0.5445 0.068 Uiso 1 1 calc R . .
N13 N 0.2382(5) 1.0360(6) 0.6329(5) 0.047(3) Uani 1 1 d . . .
N14 N 0.2926(6) 1.0693(6) 0.6050(5) 0.046(3) Uani 1 1 d . . .
N21 N 0.1538(5) 1.1656(6) 0.6826(5) 0.041(3) Uani 1 1 d . . .
N22 N 0.1216(7) 1.1997(6) 0.8209(6) 0.058(3) Uani 1 1 d . . .
H22A H 0.1329 1.1788 0.8516 0.070 Uiso 1 1 calc R . .
H22B H 0.0947 1.2390 0.8208 0.070 Uiso 1 1 calc R . .
N23 N 0.1849(5) 1.1135(6) 0.7746(5) 0.047(3) Uani 1 1 d . . .
N24 N 0.2058(6) 1.0821(5) 0.8241(5) 0.041(3) Uani 1 1 d . . .
N25 N 0.3120(5) 0.9279(5) 0.8485(4) 0.030(2) Uani 1 1 d . . .
O1 O 0.4074(4) 0.9341(4) 0.7211(3) 0.0306(18) Uani 1 1 d . . .
O21 O 0.2603(4) 0.9994(4) 0.7664(4) 0.041(2) Uani 1 1 d . . .
O22 O 0.3777(4) 0.8125(4) 0.8141(3) 0.0330(19) Uani 1 1 d . . .
Mn1 Mn 0.31524(9) 0.89271(9) 0.76478(7) 0.0319(4) Uani 1 1 d . . .
Mn2 Mn 0.5000 1.0000 0.7500 0.0210(8) Uani 1 4 d S . .
Mn3 Mn 0.21679(10) 1.06874(10) 0.70579(9) 0.0410(5) Uani 1 1 d . . .
O31 O 0.3237(9) 0.8173(9) 0.5067(6) 0.120(5) Uani 1 1 d . . .
O32 O 0.2703(11) 0.7334(12) 0.4492(13) 0.205(13) Uani 1 1 d . . .
O33 O 0.3902(11) 0.7763(15) 0.4350(10) 0.188(10) Uani 1 1 d . . .
O34 O 0.3614(14) 0.6966(12) 0.5040(10) 0.189(11) Uani 1 1 d . . .
Cl1 Cl 0.3361(3) 0.7545(4) 0.4747(3) 0.109(2) Uani 1 1 d . . .
O35 O 0.1335(7) 0.7015(9) 0.5504(6) 0.108(5) Uani 1 1 d . . .
O36 O 0.0225(7) 0.6557(8) 0.5215(6) 0.100(5) Uani 1 1 d . . .
O37 O 0.0310(10) 0.7660(8) 0.5572(9) 0.141(7) Uani 1 1 d . . .
O38 O 0.0508(9) 0.6651(10) 0.6120(7) 0.125(6) Uani 1 1 d . . .
Cl2 Cl 0.0620(3) 0.6930(3) 0.55964(19) 0.0826(14) Uani 1 1 d . . .
O39 O 0.0606(9) 1.0204(9) 0.5344(8) 0.129(6) Uani 1 1 d . . .
Cl3 Cl 0.0000 1.0000 0.5000 0.102(3) Uani 1 4 d S . .
O40 O -0.0159(8) 0.5599(7) 0.7181(5) 0.100(4) Uani 1 1 d . . .
Cl4 Cl 0.0000 0.5000 0.7500 0.0517(18) Uani 1 4 d S . .
O1W O 0.1469(7) 0.8526(7) 0.4966(4) 0.083(4) Uani 1 1 d . . .
O2WA O 0.096(3) 1.169(5) 0.927(5) 0.222(19) Uani 0.27(2) 1 d P A 1
O2WB O -0.0058(12) 1.0801(18) 0.8584(17) 0.222(19) Uani 0.73(2) 1 d P A 2
N51 N 0.0398(8) 1.3331(8) 0.8371(7) 0.069(4) Uani 1 1 d D . .
C51 C 0.0178(14) 1.3648(17) 0.8714(10) 0.158(14) Uani 1 1 d D . .
C52 C -0.020(2) 1.412(2) 0.9117(13) 0.39(5) Uani 1 1 d D . .
H52A H -0.0409 1.4534 0.8933 0.592 Uiso 1 1 calc R . .
H52B H 0.0154 1.4284 0.9386 0.592 Uiso 1 1 calc R . .
H52C H -0.0578 1.3839 0.9296 0.592 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
C1 N1 1.332(17) . ?
C1 C2 1.416(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.33(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.451(18) . ?
C4 H4 0.9500 . ?
C5 N1 1.365(17) . ?
C5 C6 1.488(18) . ?
C6 N3 1.295(16) . ?
C6 N2 1.323(17) . ?
C7 O1 1.272(15) . ?
C7 N4 1.333(14) . ?
C7 C8 1.484(17) . ?
C8 N5 1.315(12) . ?
C8 C9 1.397(18) . ?
C9 C10 1.405(18) . ?
C9 H9 0.9500 . ?
C10 C9 1.405(18) 2_675 ?
C10 H10 0.9500 . ?
C11 N11 1.324(18) . ?
C11 C12 1.46(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.29(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.39(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.343(18) . ?
C14 H14 0.9500 . ?
C15 N11 1.338(17) . ?
C15 C16 1.464(18) . ?
C16 N13 1.287(17) . ?
C16 N12 1.379(19) . ?
C21 N21 1.30(2) . ?
C21 C22 1.396(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.36(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.29(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.467(19) . ?
C24 H24 0.9500 . ?
C25 N21 1.242(18) . ?
C25 C26 1.49(2) . ?
C26 N22 1.310(18) . ?
C26 N23 1.319(17) . ?
C27 N24 1.296(17) . ?
C27 O21 1.348(15) . ?
C27 C28 1.449(18) . ?
C28 N25 1.324(15) . ?
C28 C29 1.38(2) . ?
C29 C30 1.34(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.41(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.43(2) . ?
C31 H31 0.9500 . ?
C32 N25 1.296(17) . ?
C32 C33 1.500(17) . ?
C33 O22 1.256(14) . ?
C33 N14 1.295(16) 8_656 ?
N1 Mn1 2.353(10) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 N4 1.350(13) . ?
N3 Mn1 2.120(8) . ?
N5 C8 1.315(13) 2_675 ?
N5 Mn2 2.262(15) . ?
N11 Mn3 2.176(10) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N13 N14 1.368(15) . ?
N13 Mn3 1.947(13) . ?
N14 C33 1.295(16) 7_466 ?
N21 Mn3 2.213(11) . ?
N22 H22A 0.8800 . ?
N22 H22B 0.8800 . ?
N23 N24 1.411(16) . ?
N23 Mn3 1.988(12) . ?
N25 Mn1 2.177(10) . ?
O1 Mn1 2.160(8) . ?
O1 Mn2 2.220(8) . ?
O21 Mn3 2.132(9) . ?
O21 Mn1 2.221(8) . ?
O22 Mn3 2.087(7) 8_656 ?
O22 Mn1 2.243(8) . ?
Mn2 O1 2.220(8) 7_466 ?
Mn2 O1 2.220(8) 2_675 ?
Mn2 O1 2.220(8) 8_656 ?
Mn2 N5 2.262(15) 7_466 ?
Mn3 O22 2.087(7) 7_466 ?
O31 Cl1 1.424(16) . ?
O32 Cl1 1.427(19) . ?
O33 Cl1 1.46(2) . ?
O34 Cl1 1.38(2) . ?
O35 Cl2 1.352(13) . ?
O36 Cl2 1.380(13) . ?
O37 Cl2 1.469(16) . ?
O38 Cl2 1.412(17) . ?
O39 Cl3 1.460(15) . ?
Cl3 O39 1.460(15) 2_575 ?
Cl3 O39 1.460(15) 4_666 ?
Cl3 O39 1.460(15) 3_466 ?
O40 Cl4 1.393(12) . ?
Cl4 O40 1.393(12) 2_565 ?
Cl4 O40 1.393(12) 8_556 ?
Cl4 O40 1.393(12) 7_456 ?
N51 C51 1.111(15) . ?
C51 C52 1.493(16) . ?
C52 H52A 0.9819 . ?
C52 H52B 0.9819 . ?
C52 H52C 0.9820 . ?
 
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 121.1(13) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 117.8(12) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C4 C3 C2 122.1(13) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.1(15) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 118.5(12) . . ?
N1 C5 C6 117.1(11) . . ?
C4 C5 C6 124.4(13) . . ?
N3 C6 N2 125.4(12) . . ?
N3 C6 C5 114.1(11) . . ?
N2 C6 C5 120.6(12) . . ?
O1 C7 N4 126.6(11) . . ?
O1 C7 C8 118.1(10) . . ?
N4 C7 C8 115.3(11) . . ?
N5 C8 C9 119.6(12) . . ?
N5 C8 C7 113.5(12) . . ?
C9 C8 C7 126.8(11) . . ?
C8 C9 C10 120.6(13) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C9 116.0(18) 2_675 . ?
C9 C10 H10 122.0 2_675 . ?
C9 C10 H10 122.0 . . ?
N11 C11 C12 118.1(15) . . ?
N11 C11 H11 120.9 . . ?
C12 C11 H11 121.0 . . ?
C13 C12 C11 119.7(15) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 119.5(15) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 121.0(17) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
N11 C15 C14 119.9(14) . . ?
N11 C15 C16 110.8(12) . . ?
C14 C15 C16 129.3(15) . . ?
N13 C16 N12 123.0(12) . . ?
N13 C16 C15 117.0(14) . . ?
N12 C16 C15 120.0(12) . . ?
N21 C21 C22 122.1(17) . . ?
N21 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C23 C22 C21 116.0(15) . . ?
C23 C22 H22 122.0 . . ?
C21 C22 H22 121.9 . . ?
C24 C23 C22 124.4(14) . . ?
C24 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
C23 C24 C25 113.7(14) . . ?
C23 C24 H24 123.2 . . ?
C25 C24 H24 123.1 . . ?
N21 C25 C24 123.8(13) . . ?
N21 C25 C26 115.0(13) . . ?
C24 C25 C26 121.2(14) . . ?
N22 C26 N23 120.8(15) . . ?
N22 C26 C25 125.8(13) . . ?
N23 C26 C25 113.3(13) . . ?
N24 C27 O21 122.9(12) . . ?
N24 C27 C28 119.5(11) . . ?
O21 C27 C28 117.5(12) . . ?
N25 C28 C29 120.9(12) . . ?
N25 C28 C27 114.1(10) . . ?
C29 C28 C27 125.0(11) . . ?
C30 C29 C28 118.8(13) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 122.6(14) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C30 C31 C32 113.6(14) . . ?
C30 C31 H31 123.2 . . ?
C32 C31 H31 123.2 . . ?
N25 C32 C31 122.6(12) . . ?
N25 C32 C33 114.9(11) . . ?
C31 C32 C33 122.5(13) . . ?
O22 C33 N14 125.2(11) . 8_656 ?
O22 C33 C32 115.6(11) . . ?
N14 C33 C32 119.2(12) 8_656 . ?
C1 N1 C5 121.2(11) . . ?
C1 N1 Mn1 126.6(9) . . ?
C5 N1 Mn1 112.1(8) . . ?
C6 N2 H2A 120.0 . . ?
C6 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C6 N3 N4 117.6(9) . . ?
C6 N3 Mn1 124.7(8) . . ?
N4 N3 Mn1 117.7(7) . . ?
C7 N4 N3 110.1(9) . . ?
C8 N5 C8 123.6(16) . 2_675 ?
C8 N5 Mn2 118.2(8) . . ?
C8 N5 Mn2 118.2(8) 2_675 . ?
C11 N11 C15 121.7(12) . . ?
C11 N11 Mn3 123.1(10) . . ?
C15 N11 Mn3 115.1(8) . . ?
C16 N12 H12A 120.0 . . ?
C16 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C16 N13 N14 119.5(12) . . ?
C16 N13 Mn3 121.8(10) . . ?
N14 N13 Mn3 118.6(8) . . ?
C33 N14 N13 109.2(11) 7_466 . ?
C25 N21 C21 119.8(13) . . ?
C25 N21 Mn3 115.5(10) . . ?
C21 N21 Mn3 124.0(11) . . ?
C26 N22 H22A 120.0 . . ?
C26 N22 H22B 120.0 . . ?
H22A N22 H22B 120.0 . . ?
C26 N23 N24 119.0(12) . . ?
C26 N23 Mn3 121.5(11) . . ?
N24 N23 Mn3 119.5(7) . . ?
C27 N24 N23 110.8(11) . . ?
C32 N25 C28 121.5(10) . . ?
C32 N25 Mn1 118.8(8) . . ?
C28 N25 Mn1 119.5(8) . . ?
C7 O1 Mn1 110.6(7) . . ?
C7 O1 Mn2 118.9(7) . . ?
Mn1 O1 Mn2 129.9(4) . . ?
C27 O21 Mn3 110.7(8) . . ?
C27 O21 Mn1 114.9(8) . . ?
Mn3 O21 Mn1 134.0(4) . . ?
C33 O22 Mn3 109.8(7) . 8_656 ?
C33 O22 Mn1 117.5(7) . . ?
Mn3 O22 Mn1 132.6(4) 8_656 . ?
N3 Mn1 O1 73.7(3) . . ?
N3 Mn1 N25 172.3(4) . . ?
O1 Mn1 N25 113.2(3) . . ?
N3 Mn1 O21 104.1(4) . . ?
O1 Mn1 O21 93.1(3) . . ?
N25 Mn1 O21 72.8(4) . . ?
N3 Mn1 O22 111.4(3) . . ?
O1 Mn1 O22 95.8(3) . . ?
N25 Mn1 O22 72.1(3) . . ?
O21 Mn1 O22 144.5(3) . . ?
N3 Mn1 N1 72.0(4) . . ?
O1 Mn1 N1 145.2(4) . . ?
N25 Mn1 N1 101.4(4) . . ?
O21 Mn1 N1 100.6(3) . . ?
O22 Mn1 N1 91.3(4) . . ?
O1 Mn2 O1 95.97(12) . 7_466 ?
O1 Mn2 O1 142.4(4) . 2_675 ?
O1 Mn2 O1 95.97(12) 7_466 2_675 ?
O1 Mn2 O1 95.97(12) . 8_656 ?
O1 Mn2 O1 142.4(4) 7_466 8_656 ?
O1 Mn2 O1 95.97(12) 2_675 8_656 ?
O1 Mn2 N5 108.8(2) . 7_466 ?
O1 Mn2 N5 71.2(2) 7_466 7_466 ?
O1 Mn2 N5 108.8(2) 2_675 7_466 ?
O1 Mn2 N5 71.2(2) 8_656 7_466 ?
O1 Mn2 N5 71.2(2) . . ?
O1 Mn2 N5 108.8(2) 7_466 . ?
O1 Mn2 N5 71.2(2) 2_675 . ?
O1 Mn2 N5 108.8(2) 8_656 . ?
N5 Mn2 N5 180.000(2) 7_466 . ?
N13 Mn3 N23 171.0(5) . . ?
N13 Mn3 O22 75.9(4) . 7_466 ?
N23 Mn3 O22 104.9(4) . 7_466 ?
N13 Mn3 O21 113.0(4) . . ?
N23 Mn3 O21 76.0(4) . . ?
O22 Mn3 O21 97.6(3) 7_466 . ?
N13 Mn3 N11 75.3(4) . . ?
N23 Mn3 N11 104.7(4) . . ?
O22 Mn3 N11 150.4(4) 7_466 . ?
O21 Mn3 N11 87.4(4) . . ?
N13 Mn3 N21 96.7(5) . . ?
N23 Mn3 N21 74.3(5) . . ?
O22 Mn3 N21 90.1(3) 7_466 . ?
O21 Mn3 N21 150.3(4) . . ?
N11 Mn3 N21 100.0(4) . . ?
O34 Cl1 O31 113.3(13) . . ?
O34 Cl1 O32 108.2(14) . . ?
O31 Cl1 O32 109.4(13) . . ?
O34 Cl1 O33 109.8(17) . . ?
O31 Cl1 O33 105.1(14) . . ?
O32 Cl1 O33 111.2(17) . . ?
O35 Cl2 O36 117.4(8) . . ?
O35 Cl2 O38 110.0(10) . . ?
O36 Cl2 O38 111.7(10) . . ?
O35 Cl2 O37 105.6(11) . . ?
O36 Cl2 O37 102.9(11) . . ?
O38 Cl2 O37 108.5(12) . . ?
O39 Cl3 O39 108.4(16) 2_575 . ?
O39 Cl3 O39 110.0(8) 2_575 4_666 ?
O39 Cl3 O39 110.0(8) . 4_666 ?
O39 Cl3 O39 110.0(8) 2_575 3_466 ?
O39 Cl3 O39 110.0(8) . 3_466 ?
O39 Cl3 O39 108.4(16) 4_666 3_466 ?
O40 Cl4 O40 108.8(6) 2_565 8_556 ?
O40 Cl4 O40 110.8(11) 2_565 . ?
O40 Cl4 O40 108.8(6) 8_556 . ?
O40 Cl4 O40 108.8(6) 2_565 7_456 ?
O40 Cl4 O40 110.8(11) 8_556 7_456 ?
O40 Cl4 O40 108.8(6) . 7_456 ?
N51 C51 C52 171(3) . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 109.3 . . ?
C51 C52 H52C 109.9 . . ?
H52A C52 H52C 109.3 . . ?
H52B C52 H52C 109.3 . . ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              27.39
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    1.629
_refine_diff_density_min   -0.581
_refine_diff_density_rms    0.158
