#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:22:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179966 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/60/7026061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7026061
loop_
_publ_author_name
'Berggren, Gustav'
'Huang, Ping'
'Eriksson, Lars'
'Styring, Stenbjörn'
'Anderlund, Magnus F.'
'Thapper, Anders'
_publ_section_title
;
 Synthesis and characterisation of low valent Mn-complexes as models for
 Mn-catalases.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11035
_journal_page_last               11044
_journal_paper_doi               10.1039/c0dt00165a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C120 H132 Mn6 N24 O12, 6(Cl O4)'
_chemical_formula_sum            'C120 H132 Cl6 Mn6 N24 O36'
_chemical_formula_weight         3028.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'Manual editing of the cif produced by SHELXL-97'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   26.7119(3)
_cell_length_b                   26.7119(3)
_cell_length_c                   24.2013(5)
_cell_measurement_reflns_used    34001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.1991
_cell_measurement_theta_min      2.8971
_cell_volume                     17268.2(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_collection       MARCCD
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_structure_refinement  'SHELXH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.4
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'MARCCD 165'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'Beamline 911/5, Maxlab, Lund '
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90769
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29388
_diffrn_reflns_theta_full        31.99
_diffrn_reflns_theta_max         31.96
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK - in Crysalis RED'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.861
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.376
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         13671
_refine_ls_number_restraints     352
_refine_ls_restrained_S_all      3.453
_refine_ls_R_factor_all          0.1892
_refine_ls_R_factor_gt           0.1532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.06P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3973
_refine_ls_wR_factor_ref         0.4092
_reflns_number_gt                7708
_reflns_number_total             13671
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0dt00165a.txt
_cod_data_source_block           asq
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7026061
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'
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
Mn1 Mn 0.94349(6) 0.28708(7) 0.21106(8) 0.0676(6) Uani 1 1 d U
O101 O 0.9372(3) 0.2111(3) 0.2398(4) 0.086(2) Uani 1 1 d U
O102 O 0.8947(3) 0.3205(4) 0.2685(4) 0.087(2) Uani 1 1 d U
N121 N 0.9418(3) 0.3628(4) 0.1640(5) 0.071(2) Uani 1 1 d U
C1 C 0.9156(5) 0.4019(5) 0.1791(7) 0.089(4) Uani 1 1 d U
H1 H 0.8994 0.4016 0.2140 0.107 Uiso 1 1 calc R
C2 C 0.9112(5) 0.4406(5) 0.1482(7) 0.094(4) Uani 1 1 d U
H2 H 0.8900 0.4670 0.1603 0.113 Uiso 1 1 calc R
C3 C 0.9349(5) 0.4461(5) 0.1000(8) 0.101(4) Uani 1 1 d U
H3 H 0.9325 0.4759 0.0788 0.122 Uiso 1 1 calc R
C4 C 0.9623(4) 0.4064(4) 0.0833(6) 0.072(3) Uani 1 1 d U
H4 H 0.9783 0.4062 0.0482 0.087 Uiso 1 1 calc R
C5 C 0.9663(4) 0.3656(4) 0.1192(6) 0.066(3) Uani 1 1 d U
C6 C 0.9989(4) 0.3196(4) 0.1030(6) 0.082(4) Uani 1 1 d U
H6A H 1.0023 0.3182 0.0623 0.099 Uiso 1 1 calc R
H6B H 1.0328 0.3234 0.1190 0.099 Uiso 1 1 calc R
N111 N 0.9770(3) 0.2738(3) 0.1225(4) 0.065(2) Uani 1 1 d U
C7 C 1.0167(4) 0.2364(4) 0.1318(6) 0.074(3) Uani 1 1 d U
H7A H 1.0379 0.2340 0.0984 0.089 Uiso 1 1 calc R
H7B H 1.0012 0.2033 0.1382 0.089 Uiso 1 1 calc R
C8 C 1.0485(4) 0.2496(4) 0.1799(6) 0.075(3) Uani 1 1 d U
C9 C 1.0982(4) 0.2380(4) 0.1861(6) 0.077(3) Uani 1 1 d U
H9 H 1.1148 0.2233 0.1554 0.092 Uiso 1 1 calc R
C10 C 1.1251(5) 0.2458(5) 0.2315(7) 0.095(4) Uani 1 1 d U
H10 H 1.1590 0.2353 0.2339 0.114 Uiso 1 1 calc R
C11 C 1.1016(5) 0.2700(6) 0.2754(7) 0.097(4) Uani 1 1 d U
H11 H 1.1196 0.2790 0.3078 0.116 Uiso 1 1 calc R
C12 C 1.0503(4) 0.2808(7) 0.2698(7) 0.110(5) Uani 1 1 d U
H12 H 1.0329 0.2944 0.3006 0.132 Uiso 1 1 calc R
N122 N 1.0248(3) 0.2725(4) 0.2228(5) 0.083(3) Uani 1 1 d U
C13 C 0.9393(4) 0.2563(4) 0.0858(5) 0.059(2) Uani 1 1 d U
H13A H 0.9551 0.2359 0.0565 0.071 Uiso 1 1 calc R
H13B H 0.9229 0.2854 0.0679 0.071 Uiso 1 1 calc R
C14 C 0.8987(3) 0.2242(4) 0.1156(5) 0.057(2) Uani 1 1 d U
H14A H 0.8721 0.2151 0.0888 0.068 Uiso 1 1 calc R
H14B H 0.9141 0.1928 0.1292 0.068 Uiso 1 1 calc R
N112 N 0.8758(3) 0.2515(3) 0.1630(3) 0.0535(18) Uani 1 1 d U
C15 C 0.8527(4) 0.2180(4) 0.2024(5) 0.064(3) Uani 1 1 d U
H15A H 0.8312 0.1934 0.1831 0.077 Uiso 1 1 calc R
H15B H 0.8318 0.2371 0.2288 0.077 Uiso 1 1 calc R
C16 C 0.8951(4) 0.1913(5) 0.2329(6) 0.075(3) Uani 1 1 d U
C17 C 0.8369(4) 0.2892(4) 0.1436(5) 0.061(3) Uani 1 1 d U
H17A H 0.8243 0.3075 0.1763 0.073 Uiso 1 1 calc R
H17B H 0.8537 0.3138 0.1193 0.073 Uiso 1 1 calc R
C18 C 0.7924(3) 0.2678(4) 0.1127(5) 0.056(2) Uani 1 1 d U
C19 C 0.7500 0.2500 0.1437(6) 0.050(3) Uani 1 2 d SU
H19 H 0.7500 0.2500 0.1829 0.060 Uiso 1 2 calc SR
C20 C 0.7901(4) 0.2684(4) 0.0569(5) 0.060(3) Uani 1 1 d U
H20 H 0.8177 0.2824 0.0375 0.073 Uiso 1 1 calc R
C21 C 0.7500 0.2500 0.0258(7) 0.051(3) Uani 1 2 d SU
H21 H 0.7500 0.2500 -0.0135 0.061 Uiso 1 2 calc SR
Mn2 Mn 0.93287(6) 0.12653(7) 0.32155(9) 0.0743(6) Uani 1 1 d U
O202 O 0.8814(3) 0.1502(3) 0.2609(3) 0.073(2) Uani 1 1 d U
O201 O 0.9370(2) 0.1890(3) 0.3753(3) 0.0729(19) Uani 1 1 d U
N221 N 0.9216(4) 0.0483(4) 0.2926(5) 0.088(3) Uani 1 1 d U
C22 C 0.8921(5) 0.0350(5) 0.2514(7) 0.092(4) Uani 1 1 d U
H22 H 0.8814 0.0611 0.2276 0.111 Uiso 1 1 calc R
C23 C 0.8749(6) -0.0128(6) 0.2387(8) 0.115(4) Uani 1 1 d U
H23 H 0.8553 -0.0217 0.2074 0.138 Uiso 1 1 calc R
C24 C 0.8928(7) -0.0483(6) 0.2836(10) 0.133(6) Uani 1 1 d U
H24 H 0.8858 -0.0829 0.2792 0.159 Uiso 1 1 calc R
C25 C 0.9180(8) -0.0339(8) 0.3295(13) 0.192(12) Uani 1 1 d U
H25 H 0.9221 -0.0554 0.3605 0.230 Uiso 1 1 calc R
C26 C 0.9359(6) 0.0106(6) 0.3284(6) 0.096(3) Uani 1 1 d U
C27 C 0.9715(6) 0.0269(6) 0.3721(8) 0.121(5) Uani 1 1 d U
H27A H 1.0058 0.0226 0.3574 0.146 Uiso 1 1 calc R
H27B H 0.9680 0.0035 0.4036 0.146 Uiso 1 1 calc R
N211 N 0.9675(4) 0.0792(5) 0.3943(5) 0.099(3) Uani 1 1 d U
C28 C 1.0141(5) 0.1001(6) 0.4074(6) 0.099(4) Uani 1 1 d U
H28A H 1.0332 0.0766 0.4310 0.119 Uiso 1 1 calc R
H28B H 1.0091 0.1315 0.4284 0.119 Uiso 1 1 calc R
C29 C 1.0436(3) 0.1111(3) 0.3550(3) 0.088(3) Uani 1 1 d GU
C30 C 1.0955(3) 0.1083(4) 0.3522(4) 0.114(5) Uani 1 1 d GU
H30 H 1.1142 0.0992 0.3841 0.137 Uiso 1 1 calc R
C31 C 1.1200(2) 0.1186(4) 0.3029(5) 0.135(7) Uani 1 1 d GU
H31 H 1.1555 0.1167 0.3010 0.162 Uiso 1 1 calc R
C32 C 1.0926(3) 0.1319(4) 0.2563(4) 0.102(4) Uani 1 1 d GU
H32 H 1.1093 0.1389 0.2225 0.122 Uiso 1 1 calc R
C33 C 1.0407(3) 0.1347(3) 0.2590(3) 0.108(5) Uani 1 1 d GU
H33 H 1.0219 0.1437 0.2272 0.129 Uiso 1 1 calc R
N222 N 1.01619(19) 0.1243(3) 0.3084(4) 0.081(3) Uani 1 1 d GU
C34 C 0.9349(5) 0.0852(8) 0.4378(7) 0.135(6) Uani 1 1 d U
H34A H 0.9403 0.1190 0.4535 0.162 Uiso 1 1 calc R
H34B H 0.9441 0.0606 0.4667 0.162 Uiso 1 1 calc R
C35 C 0.8814(5) 0.0796(6) 0.4268(5) 0.088(4) Uani 1 1 d U
H35A H 0.8626 0.0844 0.4617 0.105 Uiso 1 1 calc R
H35B H 0.8748 0.0453 0.4134 0.105 Uiso 1 1 calc R
N212 N 0.8632(3) 0.1164(4) 0.3849(4) 0.076(2) Uani 1 1 d U
C36 C 0.8536(4) 0.1689(5) 0.4086(7) 0.091(4) Uani 1 1 d U
H36A H 0.8258 0.1847 0.3879 0.109 Uiso 1 1 calc R
H36B H 0.8431 0.1657 0.4477 0.109 Uiso 1 1 calc R
C37 C 0.8991(4) 0.2025(5) 0.4056(6) 0.078(3) Uani 1 1 d U
Mn3 Mn 0.94366(6) 0.30310(8) 0.42972(9) 0.0790(7) Uani 1 1 d U
O301 O 0.9455(3) 0.3100(4) 0.3417(4) 0.092(3) Uani 1 1 d U
O302 O 0.8941(3) 0.2404(3) 0.4302(4) 0.077(2) Uani 1 1 d U
N321 N 0.9293(3) 0.3078(4) 0.5200(4) 0.075(2) Uani 1 1 d U
C38 C 0.8928(5) 0.2844(5) 0.5443(6) 0.083(3) Uani 1 1 d U
H38 H 0.8758 0.2591 0.5243 0.100 Uiso 1 1 calc R
C39 C 0.8770(5) 0.2945(6) 0.5990(7) 0.102(5) Uani 1 1 d U
H39 H 0.8492 0.2770 0.6139 0.122 Uiso 1 1 calc R
C40 C 0.9027(5) 0.3313(6) 0.6324(6) 0.099(4) Uani 1 1 d U
H40 H 0.8953 0.3367 0.6703 0.119 Uiso 1 1 calc R
C41 C 0.9394(5) 0.3579(5) 0.6039(7) 0.094(4) Uani 1 1 d U
H41 H 0.9551 0.3856 0.6215 0.113 Uiso 1 1 calc R
C42 C 0.9538(5) 0.3453(5) 0.5509(6) 0.079(3) Uani 1 1 d U
C43 C 0.9944(4) 0.3722(5) 0.5260(6) 0.093(3) Uani 1 1 d U
H43A H 1.0261 0.3535 0.5307 0.111 Uiso 1 1 calc R
H43B H 0.9981 0.4055 0.5434 0.111 Uiso 1 1 calc R
N311 N 0.9817(3) 0.3781(4) 0.4628(5) 0.085(2) Uani 1 1 d U
C44 C 1.0276(5) 0.3827(6) 0.4262(7) 0.102(4) Uani 1 1 d U
H44A H 1.0178 0.3907 0.3877 0.122 Uiso 1 1 calc R
H44B H 1.0501 0.4093 0.4400 0.122 Uiso 1 1 calc R
C45 C 1.0525(5) 0.3328(6) 0.4291(7) 0.104(5) Uani 1 1 d U
C46 C 1.1060(5) 0.3308(7) 0.4351(7) 0.120(5) Uani 1 1 d U
H46 H 1.1254 0.3604 0.4382 0.144 Uiso 1 1 calc R
C47 C 1.1295(6) 0.2808(10) 0.4363(15) 0.241(17) Uani 1 1 d U
H47 H 1.1642 0.2772 0.4438 0.289 Uiso 1 1 calc R
C48 C 1.0998(6) 0.2394(8) 0.4261(10) 0.165(9) Uani 1 1 d U
H48 H 1.1136 0.2074 0.4180 0.198 Uiso 1 1 calc R
C49 C 1.0477(5) 0.2479(6) 0.4288(7) 0.106(5) Uani 1 1 d U
H49 H 1.0271 0.2190 0.4302 0.127 Uiso 1 1 calc R
N322 N 1.0256(4) 0.2890(5) 0.4295(5) 0.097(3) Uani 1 1 d U
C50 C 0.9483(5) 0.4220(5) 0.4485(7) 0.098(4) Uani 1 1 d U
H50A H 0.9294 0.4321 0.4818 0.118 Uiso 1 1 calc R
H50B H 0.9695 0.4506 0.4372 0.118 Uiso 1 1 calc R
C51 C 0.9134(4) 0.4107(5) 0.4046(6) 0.086(3) Uani 1 1 d U
H51A H 0.9322 0.4103 0.3693 0.104 Uiso 1 1 calc R
H51B H 0.8889 0.4384 0.4025 0.104 Uiso 1 1 calc R
N312 N 0.8849(3) 0.3624(4) 0.4092(4) 0.078(2) Uani 1 1 d U
C52 C 0.8636(4) 0.3431(6) 0.3533(5) 0.097(4) Uani 1 1 d U
H52A H 0.8390 0.3161 0.3597 0.116 Uiso 1 1 calc R
H52B H 0.8469 0.3707 0.3331 0.116 Uiso 1 1 calc R
C53 C 0.9057(5) 0.3244(6) 0.3216(7) 0.098(4) Uani 1 1 d U
C54 C 0.8417(4) 0.3663(5) 0.4497(5) 0.081(3) Uani 1 1 d U
H54A H 0.8257 0.3330 0.4529 0.097 Uiso 1 1 calc R
H54B H 0.8554 0.3750 0.4865 0.097 Uiso 1 1 calc R
C55 C 0.8029(4) 0.4032(5) 0.4353(5) 0.070(3) Uani 1 1 d U
C56 C 0.8047(5) 0.4547(5) 0.4503(5) 0.077(3) Uani 1 1 d U
H56 H 0.8329 0.4662 0.4705 0.093 Uiso 1 1 calc R
C57 C 0.7661(5) 0.4907(6) 0.4365(7) 0.102(4) Uani 1 1 d U
H57 H 0.7669 0.5244 0.4490 0.122 Uiso 1 1 calc R
C58 C 0.7291(5) 0.4727(5) 0.4048(6) 0.087(4) Uani 1 1 d U
H58 H 0.7046 0.4955 0.3917 0.104 Uiso 1 1 calc R
C59 C 0.7245(4) 0.4231(5) 0.3900(5) 0.073(3) Uani 1 1 d U
C60 C 0.7615(4) 0.3889(5) 0.4043(5) 0.066(3) Uani 1 1 d U
H60 H 0.7584 0.3551 0.3927 0.079 Uiso 1 1 calc R
C61 C 0.6791(4) 0.4048(5) 0.3531(5) 0.074(3) Uani 1 1 d U
H61A H 0.6667 0.4335 0.3312 0.089 Uiso 1 1 calc R
H61B H 0.6914 0.3792 0.3269 0.089 Uiso 1 1 calc R
Cl1 Cl 0.98971(14) 0.09653(14) 0.1094(2) 0.1102(13) Uani 1 1 d DU
O11 O 1.0403(3) 0.1110(3) 0.1200(4) 0.116(3) Uani 1 1 d DU
O12 O 0.9689(4) 0.1255(3) 0.0653(3) 0.112(3) Uani 1 1 d DU
O13 O 0.9602(3) 0.1067(4) 0.1582(4) 0.133(4) Uani 1 1 d DU
O14 O 0.9871(4) 0.0450(3) 0.0968(5) 0.170(6) Uani 1 1 d DU
Cl2 Cl 0.10480(15) 0.08656(17) 0.5306(2) 0.1193(16) Uani 1 1 d DU
O21 O 0.1178(6) 0.1123(7) 0.4813(5) 0.261(10) Uani 1 1 d DU
O22 O 0.0551(4) 0.0680(7) 0.5278(7) 0.273(11) Uani 1 1 d DU
O23 O 0.1377(6) 0.0441(6) 0.5354(10) 0.338(14) Uani 1 1 d DU
O24 O 0.1113(10) 0.1177(7) 0.5769(6) 0.405(18) Uani 1 1 d DU
Cl4 Cl 0.2500 0.2500 0.3566(5) 0.254(5) Uani 1 2 d SDU
O41 O 0.2837(4) 0.2212(5) 0.3254(6) 0.254(5) Uani 1 1 d DU
O42 O 0.2217(4) 0.2168(4) 0.3917(6) 0.254(5) Uani 1 1 d DU
Cl3 Cl 0.7556(4) 0.2495(3) 0.3234(2) 0.0998(16) Uani 0.50 1 d PDU
O31 O 0.7454(3) 0.20580(19) 0.2942(3) 0.0998(16) Uani 1 1 d DU
O32 O 0.7500 0.2500 0.3803(3) 0.0998(16) Uani 1 2 d SDU
O33 O 0.8154(3) 0.2436(5) 0.3240(5) 0.0998(16) Uani 0.50 1 d PDU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0028 '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'
Cl Cl 0.1742 0.2585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.1916 1.1406 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0031 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0043 0.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O102 Mn1 O101 97.9(4) . .
O102 Mn1 N122 126.5(4) . .
O101 Mn1 N122 82.5(3) . .
O102 Mn1 N121 86.7(4) . .
O101 Mn1 N121 168.2(4) . .
N122 Mn1 N121 103.6(4) . .
O102 Mn1 N111 154.5(3) . .
O101 Mn1 N111 100.6(3) . .
N122 Mn1 N111 73.6(4) . .
N121 Mn1 N111 72.0(3) . .
O102 Mn1 N112 91.2(3) . .
O101 Mn1 N112 73.7(3) . .
N122 Mn1 N112 138.0(4) . .
N121 Mn1 N112 95.4(3) . .
N111 Mn1 N112 77.4(3) . .
C16 O101 Mn1 115.1(7) . .
C53 O102 Mn1 122.6(8) . .
C5 N121 C1 117.9(12) . .
C5 N121 Mn1 117.3(8) . .
C1 N121 Mn1 124.7(10) . .
C2 C1 N121 122.0(16) . .
C2 C1 H1 119.0 . .
N121 C1 H1 119.0 . .
C1 C2 C3 123.7(15) . .
C1 C2 H2 118.2 . .
C3 C2 H2 118.2 . .
C2 C3 C4 115.7(15) . .
C2 C3 H3 122.2 . .
C4 C3 H3 122.2 . .
C3 C4 C5 117.9(14) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
N121 C5 C4 122.4(11) . .
N121 C5 C6 117.2(11) . .
C4 C5 C6 120.2(12) . .
N111 C6 C5 111.2(9) . .
N111 C6 H6A 109.4 . .
C5 C6 H6A 109.4 . .
N111 C6 H6B 109.4 . .
C5 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C13 N111 C6 111.4(10) . .
C13 N111 C7 112.5(9) . .
C6 N111 C7 109.5(8) . .
C13 N111 Mn1 110.4(6) . .
C6 N111 Mn1 109.1(8) . .
C7 N111 Mn1 103.6(7) . .
N111 C7 C8 111.8(10) . .
N111 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
N111 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
N122 C8 C9 117.8(13) . .
N122 C8 C7 116.1(9) . .
C9 C8 C7 126.0(12) . .
C10 C9 C8 125.3(14) . .
C10 C9 H9 117.3 . .
C8 C9 H9 117.3 . .
C9 C10 C11 117.4(12) . .
C9 C10 H10 121.3 . .
C11 C10 H10 121.3 . .
C10 C11 C12 117.4(14) . .
C10 C11 H11 121.3 . .
C12 C11 H11 121.3 . .
N122 C12 C11 122.6(14) . .
N122 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
C12 N122 C8 119.1(11) . .
C12 N122 Mn1 124.9(9) . .
C8 N122 Mn1 115.8(8) . .
N111 C13 C14 112.7(9) . .
N111 C13 H13A 109.1 . .
C14 C13 H13A 109.1 . .
N111 C13 H13B 109.1 . .
C14 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
N112 C14 C13 111.8(8) . .
N112 C14 H14A 109.2 . .
C13 C14 H14A 109.2 . .
N112 C14 H14B 109.2 . .
C13 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C15 N112 C14 112.3(8) . .
C15 N112 C17 108.8(7) . .
C14 N112 C17 111.5(8) . .
C15 N112 Mn1 104.6(6) . .
C14 N112 Mn1 105.2(5) . .
C17 N112 Mn1 114.3(6) . .
N112 C15 C16 107.1(8) . .
N112 C15 H15A 110.3 . .
C16 C15 H15A 110.3 . .
N112 C15 H15B 110.3 . .
C16 C15 H15B 110.3 . .
H15A C15 H15B 108.6 . .
O101 C16 O202 121.5(10) . .
O101 C16 C15 122.0(11) . .
O202 C16 C15 115.2(9) . .
C18 C17 N112 116.1(8) . .
C18 C17 H17A 108.3 . .
N112 C17 H17A 108.3 . .
C18 C17 H17B 108.3 . .
N112 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
C20 C18 C19 119.2(10) . .
C20 C18 C17 121.6(10) . .
C19 C18 C17 119.0(11) . .
C18 C19 C18 117.3(14) 2_655 .
C18 C19 H19 121.4 2_655 .
C18 C19 H19 121.4 . .
C18 C20 C21 124.7(11) . .
C18 C20 H20 117.6 . .
C21 C20 H20 117.6 . .
C20 C21 C20 114.8(15) . 2_655
C20 C21 H21 122.6 . .
C20 C21 H21 122.6 2_655 .
O202 Mn2 O201 103.0(3) . .
O202 Mn2 N221 88.5(4) . .
O201 Mn2 N221 160.1(4) . .
O202 Mn2 N222 123.7(3) . .
O201 Mn2 N222 93.2(3) . .
N221 Mn2 N222 93.7(3) . .
O202 Mn2 N211 159.6(4) . .
O201 Mn2 N211 86.8(4) . .
N221 Mn2 N211 77.5(5) . .
N222 Mn2 N211 72.7(3) . .
O202 Mn2 N212 88.5(3) . .
O201 Mn2 N212 74.9(3) . .
N221 Mn2 N212 89.4(4) . .
N222 Mn2 N212 147.7(3) . .
N211 Mn2 N212 76.7(4) . .
C16 O202 Mn2 114.9(7) . .
C37 O201 Mn2 121.5(8) . .
C22 N221 C26 116.2(13) . .
C22 N221 Mn2 124.9(9) . .
C26 N221 Mn2 116.8(11) . .
N221 C22 C23 127.8(15) . .
N221 C22 H22 116.1 . .
C23 C22 H22 116.1 . .
C22 C23 C24 108.0(17) . .
C22 C23 H23 126.0 . .
C24 C23 H23 126.0 . .
C25 C24 C23 124.5(17) . .
C25 C24 H24 117.7 . .
C23 C24 H24 117.7 . .
C26 C25 C24 116(2) . .
C26 C25 H25 122.2 . .
C24 C25 H25 122.2 . .
C25 C26 N221 125.9(18) . .
C25 C26 C27 119.7(16) . .
N221 C26 C27 114.1(13) . .
C26 C27 N211 118.7(12) . .
C26 C27 H27A 107.6 . .
N211 C27 H27A 107.6 . .
C26 C27 H27B 107.6 . .
N211 C27 H27B 107.6 . .
H27A C27 H27B 107.1 . .
C34 N211 C28 110.0(14) . .
C34 N211 C27 115.3(14) . .
C28 N211 C27 112.9(12) . .
C34 N211 Mn2 105.1(8) . .
C28 N211 Mn2 107.7(9) . .
C27 N211 Mn2 105.1(9) . .
N211 C28 C29 110.4(11) . .
N211 C28 H28A 109.6 . .
C29 C28 H28A 109.6 . .
N211 C28 H28B 109.6 . .
C29 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
C30 C29 N222 120.0 . .
C30 C29 C28 123.1(7) . .
N222 C29 C28 116.9(7) . .
C29 C30 C31 120.0 . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
N222 C33 C32 120.0 . .
N222 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 N222 C29 120.0 . .
C33 N222 Mn2 125.6(4) . .
C29 N222 Mn2 114.4(4) . .
N211 C34 C35 117.9(15) . .
N211 C34 H34A 107.8 . .
C35 C34 H34A 107.8 . .
N211 C34 H34B 107.8 . .
C35 C34 H34B 107.8 . .
H34A C34 H34B 107.2 . .
C34 C35 N212 112.1(11) . .
C34 C35 H35A 109.2 . .
N212 C35 H35A 109.2 . .
C34 C35 H35B 109.2 . .
N212 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
C61 N212 C35 110.5(10) 2_655 .
C61 N212 C36 114.7(9) 2_655 .
C35 N212 C36 113.6(11) . .
C61 N212 Mn2 107.5(7) 2_655 .
C35 N212 Mn2 104.6(7) . .
C36 N212 Mn2 105.1(7) . .
C37 C36 N212 113.0(10) . .
C37 C36 H36A 109.0 . .
N212 C36 H36A 109.0 . .
C37 C36 H36B 109.0 . .
N212 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
O302 C37 O201 127.4(12) . .
O302 C37 C36 113.2(11) . .
O201 C37 C36 119.2(12) . .
O302 Mn3 O301 95.0(4) . .
O302 Mn3 N321 86.1(3) . .
O301 Mn3 N321 168.1(4) . .
O302 Mn3 N322 118.6(4) . .
O301 Mn3 N322 89.4(4) . .
N321 Mn3 N322 100.5(4) . .
O302 Mn3 N312 96.8(3) . .
O301 Mn3 N312 74.9(3) . .
N321 Mn3 N312 93.2(4) . .
N322 Mn3 N312 142.6(4) . .
O302 Mn3 N311 157.2(4) . .
O301 Mn3 N311 104.6(4) . .
N321 Mn3 N311 72.3(4) . .
N322 Mn3 N311 73.9(4) . .
N312 Mn3 N311 77.5(4) . .
C53 O301 Mn3 113.7(9) . .
C37 O302 Mn3 126.9(8) . .
C38 N321 C42 116.6(12) . .
C38 N321 Mn3 123.3(9) . .
C42 N321 Mn3 118.8(8) . .
N321 C38 C39 123.8(13) . .
N321 C38 H38 118.1 . .
C39 C38 H38 118.1 . .
C38 C39 C40 120.7(12) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
C41 C40 C39 113.8(13) . .
C41 C40 H40 123.1 . .
C39 C40 H40 123.1 . .
C42 C41 C40 122.0(13) . .
C42 C41 H41 119.0 . .
C40 C41 H41 119.0 . .
C41 C42 N321 122.5(11) . .
C41 C42 C43 118.6(13) . .
N321 C42 C43 118.9(13) . .
C42 C43 N311 107.2(10) . .
C42 C43 H43A 110.3 . .
N311 C43 H43A 110.3 . .
C42 C43 H43B 110.3 . .
N311 C43 H43B 110.3 . .
H43A C43 H43B 108.5 . .
C50 N311 C44 106.2(10) . .
C50 N311 C43 115.2(11) . .
C44 N311 C43 113.7(10) . .
C50 N311 Mn3 108.8(8) . .
C44 N311 Mn3 102.6(8) . .
C43 N311 Mn3 109.5(7) . .
C45 C44 N311 105.1(11) . .
C45 C44 H44A 110.7 . .
N311 C44 H44A 110.7 . .
C45 C44 H44B 110.7 . .
N311 C44 H44B 110.7 . .
H44A C44 H44B 108.8 . .
N322 C45 C46 119.1(14) . .
N322 C45 C44 121.9(11) . .
C46 C45 C44 118.9(14) . .
C45 C46 C47 117.3(15) . .
C45 C46 H46 121.3 . .
C47 C46 H46 121.3 . .
C48 C47 C46 118.5(14) . .
C48 C47 H47 120.7 . .
C46 C47 H47 120.7 . .
C47 C48 C49 115.3(18) . .
C47 C48 H48 122.4 . .
C49 C48 H48 122.4 . .
N322 C49 C48 127.5(17) . .
N322 C49 H49 116.2 . .
C48 C49 H49 116.2 . .
C49 N322 C45 120.2(12) . .
C49 N322 Mn3 128.0(11) . .
C45 N322 Mn3 111.8(9) . .
C51 C50 N311 112.8(13) . .
C51 C50 H50A 109.0 . .
N311 C50 H50A 109.0 . .
C51 C50 H50B 109.0 . .
N311 C50 H50B 109.0 . .
H50A C50 H50B 107.8 . .
C50 C51 N312 116.9(11) . .
C50 C51 H51A 108.1 . .
N312 C51 H51A 108.1 . .
C50 C51 H51B 108.1 . .
N312 C51 H51B 108.1 . .
H51A C51 H51B 107.3 . .
C51 N312 C54 111.9(10) . .
C51 N312 C52 113.9(11) . .
C54 N312 C52 107.9(9) . .
C51 N312 Mn3 105.2(7) . .
C54 N312 Mn3 115.5(8) . .
C52 N312 Mn3 102.2(7) . .
C53 C52 N312 107.0(10) . .
C53 C52 H52A 110.3 . .
N312 C52 H52A 110.3 . .
C53 C52 H52B 110.3 . .
N312 C52 H52B 110.3 . .
H52A C52 H52B 108.6 . .
O301 C53 O102 123.5(13) . .
O301 C53 C52 124.6(15) . .
O102 C53 C52 111.7(11) . .
C55 C54 N312 115.4(11) . .
C55 C54 H54A 108.4 . .
N312 C54 H54A 108.4 . .
C55 C54 H54B 108.4 . .
N312 C54 H54B 108.4 . .
H54A C54 H54B 107.5 . .
C60 C55 C56 115.4(11) . .
C60 C55 C54 120.2(12) . .
C56 C55 C54 124.3(11) . .
C55 C56 C57 124.0(12) . .
C55 C56 H56 118.0 . .
C57 C56 H56 118.0 . .
C58 C57 C56 114.7(14) . .
C58 C57 H57 122.7 . .
C56 C57 H57 122.7 . .
C57 C58 C59 124.1(14) . .
C57 C58 H58 118.0 . .
C59 C58 H58 118.0 . .
C58 C59 C60 120.3(12) . .
C58 C59 C61 120.7(12) . .
C60 C59 C61 118.9(12) . .
C59 C60 C55 121.3(12) . .
C59 C60 H60 119.4 . .
C55 C60 H60 119.4 . .
N212 C61 C59 114.3(9) 2_655 .
N212 C61 H61A 108.7 2_655 .
C59 C61 H61A 108.7 . .
N212 C61 H61B 108.7 2_655 .
C59 C61 H61B 108.7 . .
H61A C61 H61B 107.6 . .
O14 Cl1 O11 110.4(5) . .
O14 Cl1 O12 110.3(6) . .
O11 Cl1 O12 110.8(5) . .
O14 Cl1 O13 109.5(6) . .
O11 Cl1 O13 108.5(6) . .
O12 Cl1 O13 107.2(5) . .
O24 Cl2 O22 111.0(8) . .
O24 Cl2 O21 110.7(7) . .
O22 Cl2 O21 111.1(7) . .
O24 Cl2 O23 109.0(8) . .
O22 Cl2 O23 107.4(7) . .
O21 Cl2 O23 107.5(7) . .
O41 Cl4 O41 115.0(10) . 2
O41 Cl4 O42 108.5(4) . 2
O41 Cl4 O42 108.4(4) 2 2
O41 Cl4 O42 108.4(4) . .
O41 Cl4 O42 108.5(4) 2 .
O42 Cl4 O42 107.8(10) 2 .
Cl3 Cl3 O32 83.7(4) 2_655 .
Cl3 Cl3 O31 84(3) 2_655 2_655
O32 Cl3 O31 119.6(6) . 2_655
Cl3 Cl3 O31 83(3) 2_655 .
O32 Cl3 O31 119.4(6) . .
O31 Cl3 O31 117.5(7) 2_655 .
Cl3 Cl3 O33 179(3) 2_655 .
O32 Cl3 O33 95.7(6) . .
O31 Cl3 O33 96.3(7) 2_655 .
O31 Cl3 O33 96.8(7) . .
Cl3 Cl3 O33 0(2) 2_655 2_655
O32 Cl3 O33 83.3(5) . 2_655
O31 Cl3 O33 84.3(6) 2_655 2_655
O31 Cl3 O33 83.7(6) . 2_655
O33 Cl3 O33 179.0(8) . 2_655
Cl3 O31 Cl3 12.5(8) 2_655 .
Cl3 O32 Cl3 12.5(8) . 2_655
Cl3 O33 Cl3 0.1(5) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O102 2.104(9) .
Mn1 O101 2.151(8) .
Mn1 N122 2.226(9) .
Mn1 N121 2.322(10) .
Mn1 N111 2.350(10) .
Mn1 N112 2.351(8) .
O101 C16 1.257(14) .
O102 C53 1.321(16) .
N121 C5 1.271(15) .
N121 C1 1.308(15) .
C1 C2 1.283(19) .
C1 H1 0.9500 .
C2 C3 1.34(2) .
C2 H2 0.9500 .
C3 C4 1.349(17) .
C3 H3 0.9500 .
C4 C5 1.398(16) .
C4 H4 0.9500 .
C5 C6 1.557(16) .
C6 N111 1.435(13) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
N111 C13 1.422(14) .
N111 C7 1.475(13) .
C7 C8 1.482(18) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N122 1.361(16) .
C8 C9 1.373(15) .
C9 C10 1.328(18) .
C9 H9 0.9500 .
C10 C11 1.39(2) .
C10 H10 0.9500 .
C11 C12 1.407(16) .
C11 H11 0.9500 .
C12 N122 1.345(17) .
C12 H12 0.9500 .
C13 C14 1.560(14) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N112 1.491(13) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
N112 C15 1.444(13) .
N112 C17 1.520(12) .
C15 C16 1.529(15) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O202 1.338(14) .
C17 C18 1.514(14) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C20 1.351(15) .
C18 C19 1.440(13) .
C19 C18 1.440(13) 2_655
C19 H19 0.9500 .
C20 C21 1.400(13) .
C20 H20 0.9500 .
C21 C20 1.400(13) 2_655
C21 H21 0.9500 .
Mn2 O202 2.109(8) .
Mn2 O201 2.119(9) .
Mn2 N221 2.224(12) .
Mn2 N222 2.249(5) .
Mn2 N211 2.356(11) .
Mn2 N212 2.427(10) .
O201 C37 1.301(14) .
N221 C22 1.320(18) .
N221 C26 1.383(16) .
C22 C23 1.39(2) .
C22 H22 0.9500 .
C23 C24 1.52(3) .
C23 H23 0.9500 .
C24 C25 1.35(3) .
C24 H24 0.9500 .
C25 C26 1.28(2) .
C25 H25 0.9500 .
C26 C27 1.49(2) .
C27 N211 1.50(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
N211 C34 1.377(19) .
N211 C28 1.401(17) .
C28 C29 1.522(15) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.3900 .
C29 N222 1.3900 .
C30 C31 1.3900 .
C30 H30 0.9500 .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 N222 1.3900 .
C33 H33 0.9500 .
C34 C35 1.460(18) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 N212 1.493(15) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
N212 C61 1.479(14) 2_655
N212 C36 1.536(16) .
C36 C37 1.511(17) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 O302 1.181(14) .
Mn3 O302 2.136(9) .
Mn3 O301 2.138(10) .
Mn3 N321 2.221(11) .
Mn3 N322 2.222(10) .
Mn3 N312 2.284(10) .
Mn3 N311 2.384(11) .
O301 C53 1.231(15) .
N321 C38 1.299(14) .
N321 C42 1.411(16) .
C38 C39 1.414(19) .
C38 H38 0.9500 .
C39 C40 1.446(19) .
C39 H39 0.9500 .
C40 C41 1.394(18) .
C40 H40 0.9500 .
C41 C42 1.380(19) .
C41 H41 0.9500 .
C42 C43 1.435(16) .
C43 N311 1.575(17) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
N311 C50 1.513(16) .
N311 C44 1.516(15) .
C44 C45 1.49(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 N322 1.373(18) .
C45 C46 1.436(18) .
C46 C47 1.47(3) .
C46 H46 0.9500 .
C47 C48 1.38(3) .
C47 H47 0.9500 .
C48 C49 1.41(2) .
C48 H48 0.9500 .
C49 N322 1.246(17) .
C49 H49 0.9500 .
C50 C51 1.44(2) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 N312 1.503(16) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
N312 C54 1.518(14) .
N312 C52 1.555(16) .
C52 C53 1.448(18) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C54 C55 1.472(17) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C60 1.391(15) .
C55 C56 1.424(17) .
C56 C57 1.447(19) .
C56 H56 0.9500 .
C57 C58 1.341(18) .
C57 H57 0.9500 .
C58 C59 1.377(18) .
C58 H58 0.9500 .
C59 C60 1.389(16) .
C59 C61 1.583(16) .
C60 H60 0.9500 .
C61 N212 1.479(14) 2_655
C61 H61A 0.9900 .
C61 H61B 0.9900 .
Cl1 O14 1.411(7) .
Cl1 O11 1.427(7) .
Cl1 O12 1.430(7) .
Cl1 O13 1.446(7) .
Cl2 O24 1.408(9) .
Cl2 O22 1.419(8) .
Cl2 O21 1.421(8) .
Cl2 O23 1.439(9) .
Cl4 O41 1.404(8) .
Cl4 O41 1.404(8) 2
Cl4 O42 1.442(8) 2
Cl4 O42 1.442(8) .
Cl3 Cl3 0.30(2) 2_655
Cl3 O32 1.386(8) .
Cl3 O31 1.387(9) 2_655
Cl3 O31 1.390(9) .
Cl3 O33 1.605(10) .
Cl3 O33 1.908(15) 2_655
O31 Cl3 1.387(9) 2_655
O32 Cl3 1.386(8) 2_655
O33 Cl3 1.908(15) 2_655
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_4
O102 Mn1 O101 C16 67.3(10) . .
N122 Mn1 O101 C16 -166.8(10) . .
N121 Mn1 O101 C16 -45(2) . .
N111 Mn1 O101 C16 -95.1(9) . .
N112 Mn1 O101 C16 -21.7(9) . .
O101 Mn1 O102 C53 69.2(11) . .
N122 Mn1 O102 C53 -17.2(13) . .
N121 Mn1 O102 C53 -121.7(11) . .
N111 Mn1 O102 C53 -154.6(10) . .
N112 Mn1 O102 C53 143.0(11) . .
O102 Mn1 N121 C5 -178.1(8) . .
O101 Mn1 N121 C5 -64.7(19) . .
N122 Mn1 N121 C5 55.2(9) . .
N111 Mn1 N121 C5 -12.3(8) . .
N112 Mn1 N121 C5 -87.1(8) . .
O102 Mn1 N121 C1 -1.2(10) . .
O101 Mn1 N121 C1 112.1(18) . .
N122 Mn1 N121 C1 -128.0(10) . .
N111 Mn1 N121 C1 164.5(10) . .
N112 Mn1 N121 C1 89.7(10) . .
C5 N121 C1 C2 5.4(18) . .
Mn1 N121 C1 C2 -171.4(10) . .
N121 C1 C2 C3 -4(2) . .
C1 C2 C3 C4 4(2) . .
C2 C3 C4 C5 -4.6(18) . .
C1 N121 C5 C4 -6.7(16) . .
Mn1 N121 C5 C4 170.4(8) . .
C1 N121 C5 C6 177.7(10) . .
Mn1 N121 C5 C6 -5.3(13) . .
C3 C4 C5 N121 6.5(17) . .
C3 C4 C5 C6 -178.0(11) . .
N121 C5 C6 N111 31.4(16) . .
C4 C5 C6 N111 -144.3(10) . .
C5 C6 N111 C13 82.7(13) . .
C5 C6 N111 C7 -152.3(11) . .
C5 C6 N111 Mn1 -39.5(12) . .
O102 Mn1 N111 C13 -60.0(11) . .
O101 Mn1 N111 C13 75.7(7) . .
N122 Mn1 N111 C13 154.6(8) . .
N121 Mn1 N111 C13 -94.8(7) . .
N112 Mn1 N111 C13 5.2(7) . .
O102 Mn1 N111 C6 62.7(11) . .
O101 Mn1 N111 C6 -161.6(7) . .
N122 Mn1 N111 C6 -82.7(7) . .
N121 Mn1 N111 C6 27.9(7) . .
N112 Mn1 N111 C6 128.0(7) . .
O102 Mn1 N111 C7 179.3(7) . .
O101 Mn1 N111 C7 -45.0(7) . .
N122 Mn1 N111 C7 33.9(6) . .
N121 Mn1 N111 C7 144.5(7) . .
N112 Mn1 N111 C7 -115.4(6) . .
C13 N111 C7 C8 -165.8(9) . .
C6 N111 C7 C8 69.8(13) . .
Mn1 N111 C7 C8 -46.5(10) . .
N111 C7 C8 N122 34.8(14) . .
N111 C7 C8 C9 -149.5(11) . .
N122 C8 C9 C10 2.4(19) . .
C7 C8 C9 C10 -173.2(13) . .
C8 C9 C10 C11 -3(2) . .
C9 C10 C11 C12 5(2) . .
C10 C11 C12 N122 -6(2) . .
C11 C12 N122 C8 5(2) . .
C11 C12 N122 Mn1 178.8(11) . .
C9 C8 N122 C12 -2.8(18) . .
C7 C8 N122 C12 173.2(12) . .
C9 C8 N122 Mn1 -177.4(8) . .
C7 C8 N122 Mn1 -1.4(14) . .
O102 Mn1 N122 C12 4.7(14) . .
O101 Mn1 N122 C12 -89.6(12) . .
N121 Mn1 N122 C12 100.7(12) . .
N111 Mn1 N122 C12 167.0(13) . .
N112 Mn1 N122 C12 -144.9(11) . .
O102 Mn1 N122 C8 178.9(8) . .
O101 Mn1 N122 C8 84.6(9) . .
N121 Mn1 N122 C8 -85.1(9) . .
N111 Mn1 N122 C8 -18.7(8) . .
N112 Mn1 N122 C8 29.4(11) . .
C6 N111 C13 C14 -152.7(9) . .
C7 N111 C13 C14 83.9(11) . .
Mn1 N111 C13 C14 -31.3(10) . .
N111 C13 C14 N112 54.7(11) . .
C13 C14 N112 C15 -158.8(9) . .
C13 C14 N112 C17 78.8(10) . .
C13 C14 N112 Mn1 -45.6(9) . .
O102 Mn1 N112 C15 -62.7(6) . .
O101 Mn1 N112 C15 35.1(6) . .
N122 Mn1 N112 C15 93.2(7) . .
N121 Mn1 N112 C15 -149.5(6) . .
N111 Mn1 N112 C15 140.3(6) . .
O102 Mn1 N112 C14 178.8(6) . .
O101 Mn1 N112 C14 -83.4(6) . .
N122 Mn1 N112 C14 -25.3(8) . .
N121 Mn1 N112 C14 92.0(6) . .
N111 Mn1 N112 C14 21.8(6) . .
O102 Mn1 N112 C17 56.2(7) . .
O101 Mn1 N112 C17 154.0(7) . .
N122 Mn1 N112 C17 -147.9(7) . .
N121 Mn1 N112 C17 -30.6(7) . .
N111 Mn1 N112 C17 -100.8(7) . .
C14 N112 C15 C16 72.1(11) . .
C17 N112 C15 C16 -164.0(9) . .
Mn1 N112 C15 C16 -41.5(10) . .
Mn1 O101 C16 O202 -162.2(9) . .
Mn1 O101 C16 C15 4.3(16) . .
N112 C15 C16 O101 28.7(16) . .
N112 C15 C16 O202 -164.0(10) . .
C15 N112 C17 C18 -63.2(13) . .
C14 N112 C17 C18 61.2(12) . .
Mn1 N112 C17 C18 -179.7(8) . .
N112 C17 C18 C20 -98.9(12) . .
N112 C17 C18 C19 86.0(11) . .
C20 C18 C19 C18 1.9(7) . 2_655
C17 C18 C19 C18 177.2(10) . 2_655
C19 C18 C20 C21 -4.1(14) . .
C17 C18 C20 C21 -179.2(8) . .
C18 C20 C21 C20 2.1(7) . 2_655
O101 C16 O202 Mn2 5.5(15) . .
C15 C16 O202 Mn2 -161.9(8) . .
O201 Mn2 O202 C16 59.9(8) . .
N221 Mn2 O202 C16 -136.5(8) . .
N222 Mn2 O202 C16 -43.0(9) . .
N211 Mn2 O202 C16 177.0(11) . .
N212 Mn2 O202 C16 134.0(8) . .
O202 Mn2 O201 C37 67.7(9) . .
N221 Mn2 O201 C37 -56.4(14) . .
N222 Mn2 O201 C37 -166.7(9) . .
N211 Mn2 O201 C37 -94.2(9) . .
N212 Mn2 O201 C37 -17.1(9) . .
O202 Mn2 N221 C22 1.2(11) . .
O201 Mn2 N221 C22 127.4(12) . .
N222 Mn2 N221 C22 -122.5(11) . .
N211 Mn2 N221 C22 166.1(11) . .
N212 Mn2 N221 C22 89.7(11) . .
O202 Mn2 N221 C26 -161.5(9) . .
O201 Mn2 N221 C26 -35.3(15) . .
N222 Mn2 N221 C26 74.9(9) . .
N211 Mn2 N221 C26 3.5(9) . .
N212 Mn2 N221 C26 -73.0(9) . .
C26 N221 C22 C23 -2(2) . .
Mn2 N221 C22 C23 -164.8(11) . .
N221 C22 C23 C24 4(2) . .
C22 C23 C24 C25 4(3) . .
C23 C24 C25 C26 -14(4) . .
C24 C25 C26 N221 17(4) . .
C24 C25 C26 C27 -169.3(19) . .
C22 N221 C26 C25 -10(3) . .
Mn2 N221 C26 C25 154(2) . .
C22 N221 C26 C27 176.5(13) . .
Mn2 N221 C26 C27 -19.3(16) . .
C25 C26 C27 N211 -141(2) . .
N221 C26 C27 N211 33(2) . .
C26 C27 N211 C34 87.6(17) . .
C26 C27 N211 C28 -144.7(14) . .
C26 C27 N211 Mn2 -27.6(16) . .
O202 Mn2 N211 C34 -61.9(19) . .
O201 Mn2 N211 C34 57.8(12) . .
N221 Mn2 N211 C34 -109.9(12) . .
N222 Mn2 N211 C34 152.1(13) . .
N212 Mn2 N211 C34 -17.5(12) . .
O202 Mn2 N211 C28 -179.1(10) . .
O201 Mn2 N211 C28 -59.5(10) . .
N221 Mn2 N211 C28 132.9(11) . .
N222 Mn2 N211 C28 34.9(10) . .
N212 Mn2 N211 C28 -134.7(11) . .
O202 Mn2 N211 C27 60.2(15) . .
O201 Mn2 N211 C27 179.9(9) . .
N221 Mn2 N211 C27 12.2(9) . .
N222 Mn2 N211 C27 -85.8(9) . .
N212 Mn2 N211 C27 104.6(9) . .
C34 N211 C28 C29 -159.3(12) . .
C27 N211 C28 C29 70.3(15) . .
Mn2 N211 C28 C29 -45.3(13) . .
N211 C28 C29 C30 -147.6(9) . .
N211 C28 C29 N222 32.2(15) . .
N222 C29 C30 C31 0.0 . .
C28 C29 C30 C31 179.7(11) . .
C29 C30 C31 C32 0.0 . .
C30 C31 C32 C33 0.0 . .
C31 C32 C33 N222 0.0 . .
C32 C33 N222 C29 0.0 . .
C32 C33 N222 Mn2 -179.8(6) . .
C30 C29 N222 C33 0.0 . .
C28 C29 N222 C33 -179.7(10) . .
C30 C29 N222 Mn2 179.8(5) . .
C28 C29 N222 Mn2 0.1(10) . .
O202 Mn2 N222 C33 -4.8(6) . .
O201 Mn2 N222 C33 -112.7(5) . .
N221 Mn2 N222 C33 85.9(6) . .
N211 Mn2 N222 C33 161.6(6) . .
N212 Mn2 N222 C33 -179.2(6) . .
O202 Mn2 N222 C29 175.4(4) . .
O201 Mn2 N222 C29 67.5(5) . .
N221 Mn2 N222 C29 -93.9(5) . .
N211 Mn2 N222 C29 -18.2(5) . .
N212 Mn2 N222 C29 1.0(8) . .
C28 N211 C34 C35 162.1(15) . .
C27 N211 C34 C35 -68.8(18) . .
Mn2 N211 C34 C35 46.5(18) . .
N211 C34 C35 N212 -60(2) . .
C34 C35 N212 C61 149.6(14) . 2_655
C34 C35 N212 C36 -79.9(15) . .
C34 C35 N212 Mn2 34.2(15) . .
O202 Mn2 N212 C61 39.4(8) . 2_655
O201 Mn2 N212 C61 143.3(8) . 2_655
N221 Mn2 N212 C61 -49.1(8) . 2_655
N222 Mn2 N212 C61 -145.2(7) . 2_655
N211 Mn2 N212 C61 -126.4(8) . 2_655
O202 Mn2 N212 C35 156.9(8) . .
O201 Mn2 N212 C35 -99.2(8) . .
N221 Mn2 N212 C35 68.3(9) . .
N222 Mn2 N212 C35 -27.7(12) . .
N211 Mn2 N212 C35 -9.0(8) . .
O202 Mn2 N212 C36 -83.1(8) . .
O201 Mn2 N212 C36 20.7(7) . .
N221 Mn2 N212 C36 -171.7(8) . .
N222 Mn2 N212 C36 92.2(9) . .
N211 Mn2 N212 C36 111.0(8) . .
C61 N212 C36 C37 -141.3(12) 2_655 .
C35 N212 C36 C37 90.3(13) . .
Mn2 N212 C36 C37 -23.5(13) . .
Mn2 O201 C37 O302 -167.2(11) . .
Mn2 O201 C37 C36 8.5(16) . .
N212 C36 C37 O302 -170.6(12) . .
N212 C36 C37 O201 13.1(18) . .
O302 Mn3 O301 C53 69.3(11) . .
N321 Mn3 O301 C53 -26(2) . .
N322 Mn3 O301 C53 -172.1(11) . .
N312 Mn3 O301 C53 -26.4(11) . .
N311 Mn3 O301 C53 -98.9(11) . .
O201 C37 O302 Mn3 4(2) . .
C36 C37 O302 Mn3 -171.7(8) . .
O301 Mn3 O302 C37 52.8(11) . .
N321 Mn3 O302 C37 -139.1(11) . .
N322 Mn3 O302 C37 -39.2(12) . .
N312 Mn3 O302 C37 128.1(11) . .
N311 Mn3 O302 C37 -157.9(11) . .
O302 Mn3 N321 C38 -14.5(11) . .
O301 Mn3 N321 C38 81(2) . .
N322 Mn3 N321 C38 -132.8(11) . .
N312 Mn3 N321 C38 82.2(11) . .
N311 Mn3 N321 C38 158.0(12) . .
O302 Mn3 N321 C42 178.9(9) . .
O301 Mn3 N321 C42 -85(2) . .
N322 Mn3 N321 C42 60.5(10) . .
N312 Mn3 N321 C42 -84.5(9) . .
N311 Mn3 N321 C42 -8.6(9) . .
C42 N321 C38 C39 0(2) . .
Mn3 N321 C38 C39 -166.9(11) . .
N321 C38 C39 C40 -3(2) . .
C38 C39 C40 C41 6(2) . .
C39 C40 C41 C42 -8(2) . .
C40 C41 C42 N321 6(2) . .
C40 C41 C42 C43 -175.4(14) . .
C38 N321 C42 C41 -1.6(19) . .
Mn3 N321 C42 C41 165.9(11) . .
C38 N321 C42 C43 179.8(13) . .
Mn3 N321 C42 C43 -12.6(16) . .
C41 C42 C43 N311 -143.9(13) . .
N321 C42 C43 N311 34.7(16) . .
C42 C43 N311 C50 84.2(14) . .
C42 C43 N311 C44 -152.9(12) . .
C42 C43 N311 Mn3 -38.8(13) . .
O302 Mn3 N311 C50 -81.6(13) . .
O301 Mn3 N311 C50 66.7(8) . .
N321 Mn3 N311 C50 -101.3(8) . .
N322 Mn3 N311 C50 151.7(9) . .
N312 Mn3 N311 C50 -3.8(8) . .
O302 Mn3 N311 C44 166.2(9) . .
O301 Mn3 N311 C44 -45.5(9) . .
N321 Mn3 N311 C44 146.5(9) . .
N322 Mn3 N311 C44 39.5(8) . .
N312 Mn3 N311 C44 -116.0(9) . .
O302 Mn3 N311 C43 45.1(13) . .
O301 Mn3 N311 C43 -166.6(7) . .
N321 Mn3 N311 C43 25.4(7) . .
N322 Mn3 N311 C43 -81.5(8) . .
N312 Mn3 N311 C43 122.9(8) . .
C50 N311 C44 C45 -164.6(13) . .
C43 N311 C44 C45 67.7(15) . .
Mn3 N311 C44 C45 -50.4(13) . .
N311 C44 C45 N322 39(2) . .
N311 C44 C45 C46 -136.7(14) . .
N322 C45 C46 C47 5(3) . .
C44 C45 C46 C47 -178(2) . .
C45 C46 C47 C48 6(4) . .
C46 C47 C48 C49 -15(4) . .
C47 C48 C49 N322 14(4) . .
C48 C49 N322 C45 -2(3) . .
C48 C49 N322 Mn3 176.9(15) . .
C46 C45 N322 C49 -8(2) . .
C44 C45 N322 C49 175.9(16) . .
C46 C45 N322 Mn3 173.1(12) . .
C44 C45 N322 Mn3 -3(2) . .
O302 Mn3 N322 C49 1.1(16) . .
O301 Mn3 N322 C49 -94.3(15) . .
N321 Mn3 N322 C49 92.4(15) . .
N312 Mn3 N322 C49 -158.0(13) . .
N311 Mn3 N322 C49 160.4(15) . .
O302 Mn3 N322 C45 179.9(10) . .
O301 Mn3 N322 C45 84.6(11) . .
N321 Mn3 N322 C45 -88.7(11) . .
N312 Mn3 N322 C45 20.9(15) . .
N311 Mn3 N322 C45 -20.8(10) . .
C44 N311 C50 C51 90.1(13) . .
C43 N311 C50 C51 -143.1(11) . .
Mn3 N311 C50 C51 -19.7(13) . .
N311 C50 C51 N312 47.3(15) . .
C50 C51 N312 C54 78.3(13) . .
C50 C51 N312 C52 -158.9(11) . .
C50 C51 N312 Mn3 -47.8(12) . .
O302 Mn3 N312 C51 -177.8(8) . .
O301 Mn3 N312 C51 -84.5(8) . .
N321 Mn3 N312 C51 95.7(8) . .
N322 Mn3 N312 C51 -16.2(12) . .
N311 Mn3 N312 C51 24.6(8) . .
O302 Mn3 N312 C54 58.3(8) . .
O301 Mn3 N312 C54 151.6(9) . .
N321 Mn3 N312 C54 -28.2(8) . .
N322 Mn3 N312 C54 -140.2(9) . .
N311 Mn3 N312 C54 -99.3(9) . .
O302 Mn3 N312 C52 -58.5(8) . .
O301 Mn3 N312 C52 34.8(7) . .
N321 Mn3 N312 C52 -145.0(8) . .
N322 Mn3 N312 C52 103.0(10) . .
N311 Mn3 N312 C52 143.9(8) . .
C51 N312 C52 C53 73.1(15) . .
C54 N312 C52 C53 -162.0(12) . .
Mn3 N312 C52 C53 -39.8(13) . .
Mn3 O301 C53 O102 -164.0(12) . .
Mn3 O301 C53 C52 10(2) . .
Mn1 O102 C53 O301 1(2) . .
Mn1 O102 C53 C52 -172.9(10) . .
N312 C52 C53 O301 24(2) . .
N312 C52 C53 O102 -162.1(12) . .
C51 N312 C54 C55 61.9(14) . .
C52 N312 C54 C55 -64.2(14) . .
Mn3 N312 C54 C55 -177.8(9) . .
N312 C54 C55 C60 91.5(14) . .
N312 C54 C55 C56 -87.2(14) . .
C60 C55 C56 C57 1.9(18) . .
C54 C55 C56 C57 -179.3(12) . .
C55 C56 C57 C58 -4(2) . .
C56 C57 C58 C59 6(2) . .
C57 C58 C59 C60 -5(2) . .
C57 C58 C59 C61 178.9(13) . .
C58 C59 C60 C55 2.2(18) . .
C61 C59 C60 C55 178.3(10) . .
C56 C55 C60 C59 -0.8(16) . .
C54 C55 C60 C59 -179.6(11) . .
C58 C59 C61 N212 -96.7(14) . 2_655
C60 C59 C61 N212 87.3(13) . 2_655
O32 Cl3 O31 Cl3 78.9(17) . 2_655
O31 Cl3 O31 Cl3 -79.9(17) 2_655 2_655
O33 Cl3 O31 Cl3 179(100) . 2_655
O33 Cl3 O31 Cl3 0.3(15) 2_655 2_655
O31 Cl3 O32 Cl3 80(3) 2_655 2_655
O31 Cl3 O32 Cl3 -79(3) . 2_655
O33 Cl3 O32 Cl3 -180(100) . 2_655
O33 Cl3 O32 Cl3 0(3) 2_655 2_655
O32 Cl3 O33 Cl3 26(100) . 2_655
O31 Cl3 O33 Cl3 146(100) 2_655 2_655
O31 Cl3 O33 Cl3 -95(100) . 2_655
O33 Cl3 O33 Cl3 23(100) 2_655 2_655
