#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/42/4114299.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_4114299
loop_
_publ_author_name
'Sumitra Mukhopadhyay'
'William H. Armstrong'
_publ_section_title
;
 Multinuclear Oxo-Bridged Manganese Complexes with a Bulky Substituted
 Benzoate Ligand: Novel Species Obtained by Using Steric Control
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13010
_journal_page_last               13011
_journal_paper_doi               10.1021/ja036490n
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C63.5 H53 Cl4 Mn2 N4 O10'
_chemical_formula_weight         1283.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.786(6)
_cell_angle_beta                 94.938(6)
_cell_angle_gamma                104.164(5)
_cell_formula_units_Z            2
_cell_length_a                   11.589(3)
_cell_length_b                   14.135(4)
_cell_length_c                   19.590(6)
_cell_measurement_temperature    193(2)
_cell_volume                     2897.8(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19960
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         13781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+2.1448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                9832
_reflns_number_total             13781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036490nsi20030819_053903.cif
_cod_data_source_block           sm75t
_cod_original_cell_volume        2897.7(15)
_cod_original_formula_sum        'C63.50 H53 Cl4 Mn2 N4 O10'
_cod_database_code               4114299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.00972(4) 0.01182(3) 0.31022(2) 0.01991(10) Uani 1 1 d .
Mn2 Mn 0.05996(4) 0.00461(3) 0.19156(2) 0.02236(11) Uani 1 1 d .
Cl1 Cl 0.97677(9) 0.51343(7) 0.18729(6) 0.0521(2) Uani 1 1 d .
N1 N -0.0477(2) 0.10849(19) 0.40390(12) 0.0276(5) Uani 1 1 d .
O2 O 0.01540(17) -0.08902(14) 0.23669(10) 0.0230(4) Uani 1 1 d .
N2 N -0.0785(2) -0.09159(19) 0.36072(12) 0.0263(5) Uani 1 1 d .
N4 N 0.0891(2) -0.10144(19) 0.10037(13) 0.0286(5) Uani 1 1 d .
O1 O 0.03542(16) 0.10688(14) 0.26942(10) 0.0223(4) Uani 1 1 d .
O5 O 0.15461(16) 0.04989(15) 0.36332(10) 0.0239(4) Uani 1 1 d .
O3 O -0.17717(16) -0.02011(14) 0.26576(10) 0.0230(4) Uani 1 1 d .
O6 O 0.24702(17) 0.05059(15) 0.26645(10) 0.0266(4) Uani 1 1 d .
O4 O -0.14433(17) -0.03058(15) 0.15205(10) 0.0258(4) Uani 1 1 d .
C1 C -0.0197(3) 0.2122(3) 0.42374(18) 0.0399(8) Uani 1 1 d .
H1A H 0.0180 0.2443 0.3937 0.048 Uiso 1 1 calc R
C8 C 0.1158(3) 0.1968(3) 0.15154(18) 0.0365(7) Uani 1 1 d .
H8A H 0.0959 0.2290 0.1965 0.044 Uiso 1 1 calc R
N3 N 0.1112(2) 0.09595(19) 0.13133(12) 0.0276(5) Uani 1 1 d .
C17 C 0.0734(3) -0.2030(3) 0.08997(19) 0.0383(7) Uani 1 1 d .
H17A H 0.0460 -0.2284 0.1257 0.046 Uiso 1 1 calc R
C19 C -0.3448(2) -0.0505(2) 0.17881(14) 0.0238(5) Uani 1 1 d .
C5 C -0.1037(3) 0.0611(3) 0.44696(15) 0.0315(7) Uani 1 1 d .
C7 C -0.0945(3) -0.1945(2) 0.33054(18) 0.0359(7) Uani 1 1 d .
H7A H -0.0593 -0.2199 0.2902 0.043 Uiso 1 1 calc R
C13 C 0.1278(3) -0.0637(3) 0.04864(15) 0.0313(7) Uani 1 1 d .
C20 C -0.3922(3) 0.0329(2) 0.20942(15) 0.0273(6) Uani 1 1 d .
C18 C -0.2106(2) -0.0328(2) 0.19814(14) 0.0222(5) Uani 1 1 d .
Cl2 Cl 0.59861(15) 0.49212(13) 0.31561(10) 0.1143(6) Uani 1 1 d .
Cl3 Cl 0.4740(2) 0.3445(2) 0.17358(10) 0.1538(9) Uani 1 1 d .
C6 C -0.1278(3) -0.0530(3) 0.41967(16) 0.0339(7) Uani 1 1 d .
C25 C -0.3132(3) 0.1397(2) 0.25461(16) 0.0279(6) Uani 1 1 d .
C24 C -0.4211(3) -0.1499(2) 0.13477(15) 0.0274(6) Uani 1 1 d .
C37 C -0.2868(3) -0.2651(2) 0.13988(18) 0.0375(7) Uani 1 1 d .
H37A H -0.2524 -0.2218 0.1879 0.045 Uiso 1 1 calc R
C39 C 0.3646(2) 0.1116(2) 0.38773(15) 0.0253(6) Uani 1 1 d .
C50 C 0.2956(3) -0.1373(2) 0.32419(17) 0.0349(7) Uani 1 1 d .
H50A H 0.2272 -0.1162 0.3347 0.042 Uiso 1 1 calc R
C12 C 0.1392(2) 0.0479(3) 0.06564(15) 0.0302(6) Uani 1 1 d .
C38 C 0.2477(2) 0.0670(2) 0.33227(15) 0.0226(5) Uani 1 1 d .
C41 C 0.3476(3) 0.2970(2) 0.41368(16) 0.0309(6) Uani 1 1 d .
C29 C -0.1445(3) 0.2904(3) 0.27329(19) 0.0388(7) Uani 1 1 d .
H29A H -0.0784 0.3221 0.2566 0.047 Uiso 1 1 calc R
C35 C -0.2970(3) -0.4190(3) 0.0360(2) 0.0426(8) Uani 1 1 d .
C33 C -0.4258(3) -0.3094(2) 0.02967(17) 0.0341(7) Uani 1 1 d .
H33A H -0.4856 -0.2961 0.0024 0.041 Uiso 1 1 calc R
O7 O 0.8551(3) 0.4492(3) 0.16064(19) 0.0769(9) Uani 1 1 d .
C48 C 0.4315(3) 0.0455(2) 0.39981(16) 0.0299(6) Uani 1 1 d .
C42 C 0.3223(3) 0.2968(3) 0.34288(18) 0.0409(8) Uani 1 1 d .
H42A H 0.3309 0.2424 0.3035 0.049 Uiso 1 1 calc R
C32 C -0.3766(3) -0.2416(2) 0.10131(16) 0.0287(6) Uani 1 1 d .
C30 C -0.2146(3) 0.1902(2) 0.23144(17) 0.0334(7) Uani 1 1 d .
H30A H -0.1951 0.1560 0.1868 0.040 Uiso 1 1 calc R
C16 C 0.0969(3) -0.2702(3) 0.0280(2) 0.0544(10) Uani 1 1 d .
H16A H 0.0860 -0.3401 0.0219 0.065 Uiso 1 1 calc R
C40 C 0.4022(3) 0.2192(2) 0.42993(16) 0.0298(6) Uani 1 1 d .
C23 C -0.5457(3) -0.1632(3) 0.12424(17) 0.0346(7) Uani 1 1 d .
H23A H -0.5981 -0.2281 0.0953 0.042 Uiso 1 1 calc R
C49 C 0.4096(3) -0.0655(2) 0.35229(17) 0.0323(7) Uani 1 1 d .
C2 C -0.0457(4) 0.2724(3) 0.4881(2) 0.0537(10) Uani 1 1 d .
H2A H -0.0252 0.3446 0.5013 0.064 Uiso 1 1 calc R
C47 C 0.4997(3) 0.2569(3) 0.48787(18) 0.0406(8) Uani 1 1 d .
H47A H 0.5245 0.3275 0.5165 0.049 Uiso 1 1 calc R
C22 C -0.5926(3) -0.0818(3) 0.15602(19) 0.0387(7) Uani 1 1 d .
H22A H -0.6759 -0.0929 0.1494 0.046 Uiso 1 1 calc R
C15 C 0.1370(4) -0.2318(4) -0.0246(2) 0.0629(12) Uani 1 1 d .
H15A H 0.1537 -0.2758 -0.0668 0.075 Uiso 1 1 calc R
C11 C 0.1719(3) 0.1024(3) 0.01957(18) 0.0424(8) Uani 1 1 d .
H11A H 0.1906 0.0691 -0.0255 0.051 Uiso 1 1 calc R
C44 C 0.2689(3) 0.4582(3) 0.3865(2) 0.0429(8) Uani 1 1 d .
C3 C -0.1022(4) 0.2250(3) 0.5325(2) 0.0566(11) Uani 1 1 d .
H3A H -0.1203 0.2648 0.5760 0.068 Uiso 1 1 calc R
C34 C -0.3873(3) -0.3963(2) -0.00163(18) 0.0395(8) Uani 1 1 d .
H34A H -0.4229 -0.4407 -0.0493 0.047 Uiso 1 1 calc R
C10 C 0.1765(3) 0.2063(3) 0.0409(2) 0.0468(9) Uani 1 1 d .
H10A H 0.1981 0.2434 0.0102 0.056 Uiso 1 1 calc R
C28 C -0.1713(3) 0.3441(2) 0.33956(19) 0.0422(8) Uani 1 1 d .
C21 C -0.5168(3) 0.0153(3) 0.19733(17) 0.0345(7) Uani 1 1 d .
H21A H -0.5492 0.0700 0.2175 0.041 Uiso 1 1 calc R
C4 C -0.1318(3) 0.1178(3) 0.51195(18) 0.0477(9) Uani 1 1 d .
H4A H -0.1699 0.0844 0.5413 0.057 Uiso 1 1 calc R
C36 C -0.2485(3) -0.3521(3) 0.1075(2) 0.0431(8) Uani 1 1 d .
H36A H -0.1888 -0.3659 0.1344 0.052 Uiso 1 1 calc R
C9 C 0.1492(3) 0.2551(3) 0.1078(2) 0.0455(8) Uani 1 1 d .
H9A H 0.1530 0.3255 0.1233 0.055 Uiso 1 1 calc R
C26 C -0.3394(3) 0.1930(2) 0.32142(18) 0.0387(8) Uani 1 1 d .
H26A H -0.4048 0.1610 0.3385 0.046 Uiso 1 1 calc R
C45 C 0.2931(4) 0.4583(3) 0.4563(2) 0.0520(10) Uani 1 1 d .
H45A H 0.2831 0.5123 0.4954 0.062 Uiso 1 1 calc R
O8 O 1.0514(3) 0.4517(3) 0.1978(2) 0.0858(10) Uani 1 1 d .
C27 C -0.2693(3) 0.2935(3) 0.36303(19) 0.0456(9) Uani 1 1 d .
H27A H -0.2885 0.3278 0.4078 0.055 Uiso 1 1 calc R
C46 C 0.3321(4) 0.3800(3) 0.47010(19) 0.0462(9) Uani 1 1 d .
H46A H 0.3484 0.3831 0.5182 0.055 Uiso 1 1 calc R
C14 C 0.1523(3) -0.1283(3) -0.01492(19) 0.0506(10) Uani 1 1 d .
H14A H 0.1788 -0.1022 -0.0505 0.061 Uiso 1 1 calc R
C43 C 0.2847(4) 0.3757(3) 0.3303(2) 0.0482(9) Uani 1 1 d .
H43A H 0.2694 0.3736 0.2824 0.058 Uiso 1 1 calc R
C31 C -0.0958(4) 0.4544(3) 0.3852(2) 0.0646(12) Uani 1 1 d .
H31A H -0.0323 0.4766 0.3605 0.097 Uiso 1 1 calc R
H31B H -0.0613 0.4562 0.4321 0.097 Uiso 1 1 calc R
H31C H -0.1462 0.5003 0.3920 0.097 Uiso 1 1 calc R
O9 O 0.9830(4) 0.5912(3) 0.2553(2) 0.1086(14) Uani 1 1 d .
C55 C 0.5284(3) 0.0888(3) 0.45909(19) 0.0397(8) Uani 1 1 d .
H55A H 0.5728 0.0464 0.4686 0.048 Uiso 1 1 calc R
C56 C 0.5597(3) 0.1917(3) 0.5034(2) 0.0463(9) Uani 1 1 d .
H56A H 0.6215 0.2173 0.5440 0.056 Uiso 1 1 calc R
C51 C 0.2824(4) -0.2396(3) 0.28084(19) 0.0448(8) Uani 1 1 d .
H51A H 0.2052 -0.2862 0.2630 0.054 Uiso 1 1 calc R
C53 C 0.4955(4) -0.2032(3) 0.2911(2) 0.0508(9) Uani 1 1 d .
H53A H 0.5637 -0.2248 0.2805 0.061 Uiso 1 1 calc R
C52 C 0.3824(4) -0.2742(3) 0.2634(2) 0.0505(9) Uani 1 1 d .
C54 C 0.5095(3) -0.1014(3) 0.3340(2) 0.0451(8) Uani 1 1 d .
H54A H 0.5870 -0.0553 0.3513 0.054 Uiso 1 1 calc R
C61 C -0.1959(4) -0.1193(3) 0.4499(2) 0.0561(10) Uani 1 1 d .
H61A H -0.2291 -0.0930 0.4910 0.067 Uiso 1 1 calc R
C58 C 0.2337(4) 0.5468(3) 0.3724(3) 0.0610(11) Uani 1 1 d .
H58A H 0.2272 0.5961 0.4178 0.092 Uiso 1 1 calc R
H58B H 0.1572 0.5200 0.3397 0.092 Uiso 1 1 calc R
H58C H 0.2942 0.5806 0.3506 0.092 Uiso 1 1 calc R
C59 C -0.1623(4) -0.2633(3) 0.3584(2) 0.0576(11) Uani 1 1 d .
H59A H -0.1731 -0.3347 0.3372 0.069 Uiso 1 1 calc R
C57 C -0.2524(4) -0.5117(3) 0.0010(2) 0.0647(12) Uani 1 1 d .
H57A H -0.2963 -0.5490 -0.0482 0.097 Uiso 1 1 calc R
H57B H -0.2648 -0.5570 0.0288 0.097 Uiso 1 1 calc R
H57C H -0.1678 -0.4882 0.0000 0.097 Uiso 1 1 calc R
C60 C -0.2132(5) -0.2245(4) 0.4177(3) 0.0743(14) Uani 1 1 d .
H60A H -0.2604 -0.2701 0.4365 0.089 Uiso 1 1 calc R
C62 C 0.6080(6) 0.4004(7) 0.2343(4) 0.132(3) Uani 1 1 d .
H62A H 0.6686 0.4336 0.2115 0.159 Uiso 1 1 calc R
H62B H 0.6346 0.3460 0.2452 0.159 Uiso 1 1 calc R
Cl4 Cl 0.5618(4) 0.1347(3) 0.06121(19) 0.1029(10) Uani 0.50 1 d P
O10 O 1.0175(3) 0.5624(4) 0.1384(2) 0.1079(14) Uani 1 1 d .
C63 C 0.3681(5) -0.3850(3) 0.2142(3) 0.0758(14) Uani 1 1 d .
H63A H 0.4464 -0.3943 0.2084 0.114 Uiso 1 1 calc R
H63B H 0.3221 -0.3986 0.1672 0.114 Uiso 1 1 calc R
H63C H 0.3265 -0.4325 0.2359 0.114 Uiso 1 1 calc R
C64 C 0.4686(15) 0.0116(15) 0.0003(11) 0.115(6) Uani 0.50 1 d P
H64A H 0.4320 0.0207 -0.0422 0.138 Uiso 0.50 1 d PR
H64B H 0.4049 -0.0142 0.0236 0.138 Uiso 0.50 1 d PR
Cl5 Cl 0.5380(5) -0.0765(4) -0.0277(3) 0.1106(13) Uani 0.50 1 d P
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'
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
O1 Mn1 O2 93.36(9) . .
O1 Mn1 O3 91.05(8) . .
O2 Mn1 O3 92.33(8) . .
O1 Mn1 O5 90.58(8) . .
O2 Mn1 O5 92.46(8) . .
O3 Mn1 O5 174.85(8) . .
O1 Mn1 N1 97.03(9) . .
O2 Mn1 N1 169.62(9) . .
O3 Mn1 N1 87.67(9) . .
O5 Mn1 N1 87.28(9) . .
O1 Mn1 N2 173.37(9) . .
O2 Mn1 N2 91.48(9) . .
O3 Mn1 N2 84.23(9) . .
O5 Mn1 N2 93.74(9) . .
N1 Mn1 N2 78.18(10) . .
O1 Mn1 Mn2 46.93(6) . .
O2 Mn1 Mn2 46.44(6) . .
O3 Mn1 Mn2 91.77(6) . .
O5 Mn1 Mn2 92.92(6) . .
N1 Mn1 Mn2 143.95(7) . .
N2 Mn1 Mn2 137.64(7) . .
O2 Mn2 O1 89.99(8) . .
O2 Mn2 N3 173.61(9) . .
O1 Mn2 N3 96.38(9) . .
O2 Mn2 N4 94.48(10) . .
O1 Mn2 N4 175.48(9) . .
N3 Mn2 N4 79.15(10) . .
O2 Mn2 O4 85.55(8) . .
O1 Mn2 O4 83.56(8) . .
N3 Mn2 O4 94.68(8) . .
N4 Mn2 O4 96.08(8) . .
O2 Mn2 O6 84.00(8) . .
O1 Mn2 O6 82.07(8) . .
N3 Mn2 O6 97.29(8) . .
N4 Mn2 O6 99.06(8) . .
O4 Mn2 O6 162.21(7) . .
O2 Mn2 Mn1 45.03(6) . .
O1 Mn2 Mn1 44.96(6) . .
N3 Mn2 Mn1 141.33(7) . .
N4 Mn2 Mn1 139.49(8) . .
O4 Mn2 Mn1 81.63(5) . .
O6 Mn2 Mn1 80.79(5) . .
O10 Cl1 O9 108.5(3) . .
O10 Cl1 O8 110.4(2) . .
O9 Cl1 O8 108.6(3) . .
O10 Cl1 O7 110.8(2) . .
O9 Cl1 O7 109.2(2) . .
O8 Cl1 O7 109.3(2) . .
C1 N1 C5 119.7(3) . .
C1 N1 Mn1 124.3(2) . .
C5 N1 Mn1 116.0(2) . .
Mn1 O2 Mn2 88.53(8) . .
C7 N2 C6 120.4(3) . .
C7 N2 Mn1 122.9(2) . .
C6 N2 Mn1 115.6(2) . .
C17 N4 C13 119.7(3) . .
C17 N4 Mn2 124.5(2) . .
C13 N4 Mn2 115.7(2) . .
Mn1 O1 Mn2 88.11(8) . .
C38 O5 Mn1 121.72(17) . .
C18 O3 Mn1 123.16(16) . .
C38 O6 Mn2 117.21(17) . .
C18 O4 Mn2 116.97(17) . .
N1 C1 C2 121.2(3) . .
N3 C8 C9 122.3(3) . .
C8 N3 C12 119.5(3) . .
C8 N3 Mn2 124.6(2) . .
C12 N3 Mn2 115.9(2) . .
N4 C17 C16 121.9(3) . .
C20 C19 C24 121.1(3) . .
C20 C19 C18 118.2(2) . .
C24 C19 C18 120.6(2) . .
N1 C5 C4 121.4(3) . .
N1 C5 C6 114.4(2) . .
C4 C5 C6 124.2(3) . .
N2 C7 C59 121.1(3) . .
N4 C13 C14 120.6(3) . .
N4 C13 C12 114.7(2) . .
C14 C13 C12 124.7(3) . .
C21 C20 C19 118.9(3) . .
C21 C20 C25 119.0(3) . .
C19 C20 C25 122.1(3) . .
O4 C18 O3 126.4(2) . .
O4 C18 C19 121.2(2) . .
O3 C18 C19 112.4(2) . .
N2 C6 C61 120.5(3) . .
N2 C6 C5 114.7(3) . .
C61 C6 C5 124.7(3) . .
C26 C25 C30 117.7(3) . .
C26 C25 C20 119.9(3) . .
C30 C25 C20 122.3(3) . .
C23 C24 C19 117.6(3) . .
C23 C24 C32 118.7(3) . .
C19 C24 C32 123.6(3) . .
C36 C37 C32 121.0(3) . .
C40 C39 C48 120.3(3) . .
C40 C39 C38 119.1(3) . .
C48 C39 C38 120.5(2) . .
C51 C50 C49 121.1(3) . .
N3 C12 C11 120.5(3) . .
N3 C12 C13 114.5(3) . .
C11 C12 C13 125.0(3) . .
O6 C38 O5 126.8(2) . .
O6 C38 C39 121.8(2) . .
O5 C38 C39 111.4(2) . .
C46 C41 C42 116.7(3) . .
C46 C41 C40 120.8(3) . .
C42 C41 C40 122.2(3) . .
C28 C29 C30 121.0(3) . .
C34 C35 C36 117.2(3) . .
C34 C35 C57 121.8(3) . .
C36 C35 C57 121.0(4) . .
C34 C33 C32 121.1(3) . .
C55 C48 C39 117.6(3) . .
C55 C48 C49 117.7(3) . .
C39 C48 C49 124.7(3) . .
C43 C42 C41 121.0(3) . .
C33 C32 C37 117.2(3) . .
C33 C32 C24 120.4(3) . .
C37 C32 C24 122.4(3) . .
C29 C30 C25 121.4(3) . .
C17 C16 C15 118.5(4) . .
C47 C40 C39 118.7(3) . .
C47 C40 C41 117.5(3) . .
C39 C40 C41 123.7(3) . .
C22 C23 C24 121.3(3) . .
C50 C49 C54 117.0(3) . .
C50 C49 C48 124.4(3) . .
C54 C49 C48 118.6(3) . .
C3 C2 C1 119.6(4) . .
C56 C47 C40 121.2(3) . .
C21 C22 C23 120.3(3) . .
C16 C15 C14 120.2(3) . .
C10 C11 C12 119.6(3) . .
C45 C44 C43 116.8(3) . .
C45 C44 C58 121.4(3) . .
C43 C44 C58 121.7(4) . .
C2 C3 C4 119.3(3) . .
C33 C34 C35 121.9(3) . .
C9 C10 C11 119.8(3) . .
C29 C28 C27 117.7(3) . .
C29 C28 C31 121.2(3) . .
C27 C28 C31 121.1(3) . .
C22 C21 C20 120.7(3) . .
C3 C4 C5 118.8(3) . .
C37 C36 C35 121.6(3) . .
C10 C9 C8 118.3(3) . .
C27 C26 C25 120.7(3) . .
C44 C45 C46 121.7(3) . .
C28 C27 C26 121.5(3) . .
C45 C46 C41 121.5(3) . .
C15 C14 C13 119.1(4) . .
C42 C43 C44 122.3(3) . .
C56 C55 C48 122.0(3) . .
C55 C56 C47 119.8(3) . .
C50 C51 C52 121.2(4) . .
C54 C53 C52 121.4(3) . .
C53 C52 C51 117.8(3) . .
C53 C52 C63 120.8(4) . .
C51 C52 C63 121.3(4) . .
C53 C54 C49 121.5(3) . .
C60 C61 C6 118.4(4) . .
C60 C59 C7 118.6(4) . .
C59 C60 C61 121.0(4) . .
Cl3 C62 Cl2 113.4(4) . .
Cl5 Cl4 C64 29.4(4) 2_655 .
Cl5 Cl4 C64 55.7(5) 2_655 2_655
C64 Cl4 C64 26.4(8) . 2_655
C64 C64 Cl5 129(4) 2_655 2_655
C64 C64 Cl5 26(2) 2_655 .
Cl5 C64 Cl5 155.4(19) 2_655 .
C64 C64 Cl4 89(3) 2_655 .
Cl5 C64 Cl4 40.5(11) 2_655 .
Cl5 C64 Cl4 114.9(9) . .
C64 C64 Cl4 65(3) 2_655 2_655
Cl5 C64 Cl4 165.6(16) 2_655 2_655
Cl5 C64 Cl4 38.7(5) . 2_655
Cl4 C64 Cl4 153.6(8) . 2_655
C64 Cl5 Cl4 110.0(13) 2_655 2_655
C64 Cl5 C64 24.6(19) 2_655 .
Cl4 Cl5 C64 85.5(7) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.7712(18) .
Mn1 O2 1.7731(18) .
Mn1 O3 1.9378(19) .
Mn1 O5 1.9480(19) .
Mn1 N1 2.061(2) .
Mn1 N2 2.061(2) .
Mn1 Mn2 2.5052(8) .
Mn2 O2 1.8159(19) .
Mn2 O1 1.8311(18) .
Mn2 N3 2.034(2) .
Mn2 N4 2.044(2) .
Mn2 O4 2.305(2) .
Mn2 O6 2.329(2) .
Cl1 O10 1.402(4) .
Cl1 O9 1.410(4) .
Cl1 O8 1.416(3) .
Cl1 O7 1.424(3) .
N1 C1 1.335(4) .
N1 C5 1.352(4) .
N2 C7 1.340(4) .
N2 C6 1.348(4) .
N4 C17 1.346(4) .
N4 C13 1.350(4) .
O5 C38 1.293(3) .
O3 C18 1.289(3) .
O6 C38 1.233(3) .
O4 C18 1.238(3) .
C1 C2 1.380(5) .
C8 N3 1.337(4) .
C8 C9 1.385(5) .
N3 C12 1.356(4) .
C17 C16 1.375(5) .
C19 C20 1.404(4) .
C19 C24 1.407(4) .
C19 C18 1.507(4) .
C5 C4 1.383(4) .
C5 C6 1.471(5) .
C7 C59 1.379(5) .
C13 C14 1.387(4) .
C13 C12 1.473(5) .
C20 C21 1.389(4) .
C20 C25 1.491(4) .
Cl2 C62 1.731(7) .
Cl3 C62 1.711(7) .
C6 C61 1.389(5) .
C25 C26 1.385(4) .
C25 C30 1.385(4) .
C24 C23 1.398(4) .
C24 C32 1.487(4) .
C37 C36 1.387(5) .
C37 C32 1.400(4) .
C39 C40 1.411(4) .
C39 C48 1.412(4) .
C39 C38 1.517(4) .
C50 C51 1.383(5) .
C50 C49 1.392(4) .
C12 C11 1.384(4) .
C41 C46 1.390(4) .
C41 C42 1.391(4) .
C41 C40 1.498(4) .
C29 C28 1.381(5) .
C29 C30 1.383(4) .
C35 C34 1.387(5) .
C35 C36 1.387(5) .
C35 C57 1.506(5) .
C33 C34 1.383(5) .
C33 C32 1.394(4) .
C48 C55 1.402(4) .
C48 C49 1.490(4) .
C42 C43 1.375(5) .
C16 C15 1.376(6) .
C40 C47 1.394(4) .
C23 C22 1.382(5) .
C49 C54 1.403(5) .
C2 C3 1.377(6) .
C47 C56 1.374(5) .
C22 C21 1.372(4) .
C15 C14 1.376(6) .
C11 C10 1.377(5) .
C44 C45 1.371(5) .
C44 C43 1.386(5) .
C44 C58 1.505(5) .
C3 C4 1.380(6) .
C10 C9 1.374(5) .
C28 C27 1.385(5) .
C28 C31 1.515(5) .
C26 C27 1.385(4) .
C45 C46 1.384(5) .
C55 C56 1.369(5) .
C51 C52 1.392(5) .
C53 C54 1.374(5) .
C53 C52 1.379(6) .
C52 C63 1.510(5) .
C61 C60 1.369(6) .
C59 C60 1.366(6) .
Cl4 Cl5 1.226(6) 2_655
Cl4 C64 1.77(2) .
Cl4 C64 1.95(2) 2_655
C64 C64 0.87(2) 2_655
C64 Cl5 0.927(17) 2_655
C64 Cl5 1.620(15) .
C64 Cl4 1.95(2) 2_655
Cl5 C64 0.927(17) 2_655
Cl5 Cl4 1.226(6) 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
O1 Mn1 Mn2 O2 178.68(12) . .
O3 Mn1 Mn2 O2 -91.53(10) . .
O5 Mn1 Mn2 O2 90.62(10) . .
N1 Mn1 Mn2 O2 180.00(14) . .
N2 Mn1 Mn2 O2 -8.16(13) . .
O2 Mn1 Mn2 O1 -178.68(12) . .
O3 Mn1 Mn2 O1 89.79(10) . .
O5 Mn1 Mn2 O1 -88.06(10) . .
N1 Mn1 Mn2 O1 1.32(14) . .
N2 Mn1 Mn2 O1 173.16(13) . .
O1 Mn1 Mn2 N3 -2.21(13) . .
O2 Mn1 Mn2 N3 179.11(14) . .
O3 Mn1 Mn2 N3 87.58(12) . .
O5 Mn1 Mn2 N3 -90.27(12) . .
N1 Mn1 Mn2 N3 -0.89(16) . .
N2 Mn1 Mn2 N3 170.95(14) . .
O1 Mn1 Mn2 N4 -178.83(13) . .
O2 Mn1 Mn2 N4 2.49(13) . .
O3 Mn1 Mn2 N4 -89.04(12) . .
O5 Mn1 Mn2 N4 93.11(12) . .
N1 Mn1 Mn2 N4 -177.51(15) . .
N2 Mn1 Mn2 N4 -5.67(15) . .
O1 Mn1 Mn2 O4 -89.25(10) . .
O2 Mn1 Mn2 O4 92.07(10) . .
O3 Mn1 Mn2 O4 0.54(8) . .
O5 Mn1 Mn2 O4 -177.31(8) . .
N1 Mn1 Mn2 O4 -87.93(13) . .
N2 Mn1 Mn2 O4 83.91(11) . .
O1 Mn1 Mn2 O6 87.97(10) . .
O2 Mn1 Mn2 O6 -90.71(10) . .
O3 Mn1 Mn2 O6 177.76(7) . .
O5 Mn1 Mn2 O6 -0.09(8) . .
N1 Mn1 Mn2 O6 89.29(13) . .
N2 Mn1 Mn2 O6 -98.87(11) . .
O1 Mn1 N1 C1 -10.0(3) . .
O2 Mn1 N1 C1 169.0(4) . .
O3 Mn1 N1 C1 -100.8(3) . .
O5 Mn1 N1 C1 80.2(3) . .
N2 Mn1 N1 C1 174.6(3) . .
Mn2 Mn1 N1 C1 -11.0(3) . .
O1 Mn1 N1 C5 170.6(2) . .
O2 Mn1 N1 C5 -10.4(6) . .
O3 Mn1 N1 C5 79.8(2) . .
O5 Mn1 N1 C5 -99.2(2) . .
N2 Mn1 N1 C5 -4.8(2) . .
Mn2 Mn1 N1 C5 169.58(15) . .
O1 Mn1 O2 Mn2 -0.97(9) . .
O3 Mn1 O2 Mn2 90.23(8) . .
O5 Mn1 O2 Mn2 -91.69(8) . .
N1 Mn1 O2 Mn2 180.0(5) . .
N2 Mn1 O2 Mn2 174.51(9) . .
O1 Mn2 O2 Mn1 0.93(8) . .
N3 Mn2 O2 Mn1 -175.0(8) . .
N4 Mn2 O2 Mn1 -178.38(9) . .
O4 Mn2 O2 Mn1 -82.61(8) . .
O6 Mn2 O2 Mn1 82.96(8) . .
O1 Mn1 N2 C7 132.9(7) . .
O2 Mn1 N2 C7 -4.1(2) . .
O3 Mn1 N2 C7 88.1(2) . .
O5 Mn1 N2 C7 -96.6(2) . .
N1 Mn1 N2 C7 176.9(2) . .
Mn2 Mn1 N2 C7 1.8(3) . .
O1 Mn1 N2 C6 -35.2(9) . .
O2 Mn1 N2 C6 -172.1(2) . .
O3 Mn1 N2 C6 -79.9(2) . .
O5 Mn1 N2 C6 95.3(2) . .
N1 Mn1 N2 C6 8.9(2) . .
Mn2 Mn1 N2 C6 -166.22(16) . .
O2 Mn2 N4 C17 0.3(2) . .
O1 Mn2 N4 C17 -170.9(10) . .
N3 Mn2 N4 C17 -179.4(3) . .
O4 Mn2 N4 C17 -85.7(2) . .
O6 Mn2 N4 C17 84.9(2) . .
Mn1 Mn2 N4 C17 -1.5(3) . .
O2 Mn2 N4 C13 -179.0(2) . .
O1 Mn2 N4 C13 9.8(12) . .
N3 Mn2 N4 C13 1.4(2) . .
O4 Mn2 N4 C13 95.0(2) . .
O6 Mn2 N4 C13 -94.4(2) . .
Mn1 Mn2 N4 C13 179.20(15) . .
O2 Mn1 O1 Mn2 0.96(9) . .
O3 Mn1 O1 Mn2 -91.43(8) . .
O5 Mn1 O1 Mn2 93.46(8) . .
N1 Mn1 O1 Mn2 -179.22(8) . .
N2 Mn1 O1 Mn2 -135.9(7) . .
O2 Mn2 O1 Mn1 -0.94(8) . .
N3 Mn2 O1 Mn1 178.61(8) . .
N4 Mn2 O1 Mn1 170.3(11) . .
O4 Mn2 O1 Mn1 84.59(8) . .
O6 Mn2 O1 Mn1 -84.88(8) . .
O1 Mn1 O5 C38 -42.8(2) . .
O2 Mn1 O5 C38 50.6(2) . .
O3 Mn1 O5 C38 -151.3(8) . .
N1 Mn1 O5 C38 -139.8(2) . .
N2 Mn1 O5 C38 142.2(2) . .
Mn2 Mn1 O5 C38 4.1(2) . .
O1 Mn1 O3 C18 45.1(2) . .
O2 Mn1 O3 C18 -48.3(2) . .
O5 Mn1 O3 C18 153.5(8) . .
N1 Mn1 O3 C18 142.1(2) . .
N2 Mn1 O3 C18 -139.5(2) . .
Mn2 Mn1 O3 C18 -1.83(19) . .
O2 Mn2 O6 C38 -49.2(2) . .
O1 Mn2 O6 C38 41.6(2) . .
N3 Mn2 O6 C38 137.1(2) . .
N4 Mn2 O6 C38 -142.8(2) . .
O4 Mn2 O6 C38 5.2(4) . .
Mn1 Mn2 O6 C38 -3.86(18) . .
O2 Mn2 O4 C18 45.65(19) . .
O1 Mn2 O4 C18 -44.84(19) . .
N3 Mn2 O4 C18 -140.8(2) . .
N4 Mn2 O4 C18 139.7(2) . .
O6 Mn2 O4 C18 -8.5(4) . .
Mn1 Mn2 O4 C18 0.48(18) . .
C5 N1 C1 C2 0.7(5) . .
Mn1 N1 C1 C2 -178.7(3) . .
C9 C8 N3 C12 -0.4(5) . .
C9 C8 N3 Mn2 -178.7(2) . .
O2 Mn2 N3 C8 174.2(7) . .
O1 Mn2 N3 C8 -1.7(3) . .
N4 Mn2 N3 C8 177.6(3) . .
O4 Mn2 N3 C8 82.3(2) . .
O6 Mn2 N3 C8 -84.5(2) . .
Mn1 Mn2 N3 C8 -0.1(3) . .
O2 Mn2 N3 C12 -4.1(9) . .
O1 Mn2 N3 C12 179.97(19) . .
N4 Mn2 N3 C12 -0.70(19) . .
O4 Mn2 N3 C12 -96.0(2) . .
O6 Mn2 N3 C12 97.2(2) . .
Mn1 Mn2 N3 C12 -178.46(14) . .
C13 N4 C17 C16 0.6(5) . .
Mn2 N4 C17 C16 -178.6(3) . .
C1 N1 C5 C4 -0.7(4) . .
Mn1 N1 C5 C4 178.8(2) . .
C1 N1 C5 C6 -179.1(3) . .
Mn1 N1 C5 C6 0.4(3) . .
C6 N2 C7 C59 0.6(5) . .
Mn1 N2 C7 C59 -166.9(3) . .
C17 N4 C13 C14 -0.4(4) . .
Mn2 N4 C13 C14 178.9(2) . .
C17 N4 C13 C12 178.9(3) . .
Mn2 N4 C13 C12 -1.7(3) . .
C24 C19 C20 C21 1.9(4) . .
C18 C19 C20 C21 -174.4(3) . .
C24 C19 C20 C25 -178.3(3) . .
C18 C19 C20 C25 5.4(4) . .
Mn2 O4 C18 O3 -2.0(4) . .
Mn2 O4 C18 C19 177.39(19) . .
Mn1 O3 C18 O4 2.9(4) . .
Mn1 O3 C18 C19 -176.61(17) . .
C20 C19 C18 O4 -110.7(3) . .
C24 C19 C18 O4 73.0(4) . .
C20 C19 C18 O3 68.8(3) . .
C24 C19 C18 O3 -107.5(3) . .
C7 N2 C6 C61 -0.1(5) . .
Mn1 N2 C6 C61 168.3(3) . .
C7 N2 C6 C5 -179.7(3) . .
Mn1 N2 C6 C5 -11.3(3) . .
N1 C5 C6 N2 7.2(4) . .
C4 C5 C6 N2 -171.2(3) . .
N1 C5 C6 C61 -172.4(3) . .
C4 C5 C6 C61 9.3(5) . .
C21 C20 C25 C26 48.2(4) . .
C19 C20 C25 C26 -131.6(3) . .
C21 C20 C25 C30 -130.0(3) . .
C19 C20 C25 C30 50.2(4) . .
C20 C19 C24 C23 -1.7(4) . .
C18 C19 C24 C23 174.5(3) . .
C20 C19 C24 C32 -179.5(3) . .
C18 C19 C24 C32 -3.3(4) . .
C8 N3 C12 C11 -0.3(4) . .
Mn2 N3 C12 C11 178.2(2) . .
C8 N3 C12 C13 -178.4(3) . .
Mn2 N3 C12 C13 0.0(3) . .
N4 C13 C12 N3 1.1(4) . .
C14 C13 C12 N3 -179.5(3) . .
N4 C13 C12 C11 -176.9(3) . .
C14 C13 C12 C11 2.4(5) . .
Mn2 O6 C38 O5 8.6(4) . .
Mn2 O6 C38 C39 -171.47(19) . .
Mn1 O5 C38 O6 -9.1(4) . .
Mn1 O5 C38 C39 171.01(17) . .
C40 C39 C38 O6 99.2(3) . .
C48 C39 C38 O6 -84.2(3) . .
C40 C39 C38 O5 -80.9(3) . .
C48 C39 C38 O5 95.7(3) . .
C40 C39 C48 C55 5.9(4) . .
C38 C39 C48 C55 -170.7(3) . .
C40 C39 C48 C49 -171.5(3) . .
C38 C39 C48 C49 12.0(4) . .
C46 C41 C42 C43 0.4(5) . .
C40 C41 C42 C43 -172.8(3) . .
C34 C33 C32 C37 0.0(5) . .
C34 C33 C32 C24 -178.5(3) . .
C36 C37 C32 C33 0.5(5) . .
C36 C37 C32 C24 179.0(3) . .
C23 C24 C32 C33 43.5(4) . .
C19 C24 C32 C33 -138.7(3) . .
C23 C24 C32 C37 -135.0(3) . .
C19 C24 C32 C37 42.8(4) . .
C28 C29 C30 C25 -0.6(5) . .
C26 C25 C30 C29 -0.1(5) . .
C20 C25 C30 C29 178.1(3) . .
N4 C17 C16 C15 -0.3(5) . .
C48 C39 C40 C47 -5.8(4) . .
C38 C39 C40 C47 170.8(3) . .
C48 C39 C40 C41 170.8(3) . .
C38 C39 C40 C41 -12.6(4) . .
C46 C41 C40 C47 -40.2(4) . .
C42 C41 C40 C47 132.7(3) . .
C46 C41 C40 C39 143.2(3) . .
C42 C41 C40 C39 -43.9(4) . .
C19 C24 C23 C22 -0.1(5) . .
C32 C24 C23 C22 177.8(3) . .
C51 C50 C49 C54 0.6(5) . .
C51 C50 C49 C48 -179.5(3) . .
C55 C48 C49 C50 139.3(3) . .
C39 C48 C49 C50 -43.3(4) . .
C55 C48 C49 C54 -40.8(4) . .
C39 C48 C49 C54 136.6(3) . .
N1 C1 C2 C3 -0.4(6) . .
C39 C40 C47 C56 0.9(5) . .
C41 C40 C47 C56 -175.8(3) . .
C24 C23 C22 C21 1.7(5) . .
C17 C16 C15 C14 -0.3(6) . .
N3 C12 C11 C10 0.4(5) . .
C13 C12 C11 C10 178.3(3) . .
C1 C2 C3 C4 0.1(6) . .
C32 C33 C34 C35 -1.1(5) . .
C36 C35 C34 C33 1.6(5) . .
C57 C35 C34 C33 -178.0(4) . .
C12 C11 C10 C9 0.2(5) . .
C30 C29 C28 C27 1.0(6) . .
C30 C29 C28 C31 -179.3(4) . .
C23 C22 C21 C20 -1.6(5) . .
C19 C20 C21 C22 -0.2(5) . .
C25 C20 C21 C22 180.0(3) . .
C2 C3 C4 C5 0.0(6) . .
N1 C5 C4 C3 0.3(5) . .
C6 C5 C4 C3 178.6(3) . .
C32 C37 C36 C35 0.0(5) . .
C34 C35 C36 C37 -1.0(5) . .
C57 C35 C36 C37 178.6(4) . .
C11 C10 C9 C8 -0.9(5) . .
N3 C8 C9 C10 1.0(5) . .
C30 C25 C26 C27 0.3(5) . .
C20 C25 C26 C27 -177.9(3) . .
C43 C44 C45 C46 0.3(6) . .
C58 C44 C45 C46 -176.3(4) . .
C29 C28 C27 C26 -0.8(6) . .
C31 C28 C27 C26 179.5(4) . .
C25 C26 C27 C28 0.1(6) . .
C44 C45 C46 C41 -0.6(6) . .
C42 C41 C46 C45 0.2(5) . .
C40 C41 C46 C45 173.5(3) . .
C16 C15 C14 C13 0.5(6) . .
N4 C13 C14 C15 -0.1(5) . .
C12 C13 C14 C15 -179.4(3) . .
C41 C42 C43 C44 -0.7(6) . .
C45 C44 C43 C42 0.3(6) . .
C58 C44 C43 C42 176.9(4) . .
C39 C48 C55 C56 -1.1(5) . .
C49 C48 C55 C56 176.4(3) . .
C48 C55 C56 C47 -3.6(5) . .
C40 C47 C56 C55 3.7(5) . .
C49 C50 C51 C52 -0.4(5) . .
C54 C53 C52 C51 -0.6(6) . .
C54 C53 C52 C63 177.9(4) . .
C50 C51 C52 C53 0.3(5) . .
C50 C51 C52 C63 -178.1(4) . .
C52 C53 C54 C49 0.8(6) . .
C50 C49 C54 C53 -0.9(5) . .
C48 C49 C54 C53 179.2(3) . .
N2 C6 C61 C60 -1.0(6) . .
C5 C6 C61 C60 178.5(4) . .
N2 C7 C59 C60 0.0(6) . .
C7 C59 C60 C61 -1.1(8) . .
C6 C61 C60 C59 1.6(8) . .
Cl5 Cl4 C64 C64 -175(3) 2_655 2_655
C64 Cl4 C64 Cl5 175(3) 2_655 2_655
Cl5 Cl4 C64 Cl5 -177.0(18) 2_655 .
C64 Cl4 C64 Cl5 -2.1(13) 2_655 .
Cl5 Cl4 C64 Cl4 -175(3) 2_655 2_655
C64 Cl4 C64 Cl4 0.000(3) 2_655 2_655
Cl5 C64 Cl5 C64 0.000(10) 2_655 2_655
Cl4 C64 Cl5 C64 5(3) . 2_655
Cl4 C64 Cl5 C64 -174(4) 2_655 2_655
C64 C64 Cl5 Cl4 174(4) 2_655 2_655
Cl5 C64 Cl5 Cl4 174(4) 2_655 2_655
Cl4 C64 Cl5 Cl4 178.5(9) . 2_655
