#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:57:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179137 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/99/4309924.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_4309924
loop_
_publ_author_name
'Kaushik Ghosh'
'Aura A. Eroy-Reveles'
'Marilyn M. Olmstead'
'Pradip K. Mascharak'
_publ_section_title
;
Reductive Nitrosylation and Proton-Assisted Bridge Splitting of a
(μ-Oxo)dimanganese(III) Complex Derived from a Polypyridine Ligand with
One Carboxamide Group
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8469
_journal_page_last               8475
_journal_paper_doi               10.1021/ic0503535
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C27 H5 Mn N5 O3, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C28 H27 Cl3 Mn N5 O7'
_chemical_formula_weight         706.84
_chemical_name_common            '[Mn(PaPy3)(OOC6H5)](ClO4).CH2Cl2'
_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                110.209(4)
_cell_angle_beta                 105.526(2)
_cell_angle_gamma                102.543(3)
_cell_formula_units_Z            4
_cell_length_a                   11.2904(9)
_cell_length_b                   17.3599(13)
_cell_length_c                   17.8750(13)
_cell_measurement_reflns_used    953
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     2976.3(4)
_computing_cell_refinement       'SMART 5.628 (Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.35A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       ω
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29727
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         13569
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                8647
_reflns_number_total             13569
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0503535si20050307_025819.cif
_cod_data_source_block           mn1513
_cod_database_code               4309924
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.23351(4) 0.03892(3) -0.10831(2) 0.01584(11) Uani 1 1 d . . .
O1 O 0.0998(2) 0.14164(14) 0.07652(13) 0.0322(5) Uani 1 1 d . . .
O2 O 0.34799(19) 0.00122(13) -0.16168(12) 0.0230(4) Uani 1 1 d . . .
O3 O 0.2921(2) -0.13828(13) -0.18255(13) 0.0280(5) Uani 1 1 d . . .
N1 N 0.2408(2) -0.01102(15) -0.01459(14) 0.0185(5) Uani 1 1 d . . .
N2 N 0.1337(2) 0.09546(14) -0.05051(14) 0.0178(5) Uani 1 1 d . . .
N3 N 0.1864(2) 0.11281(16) -0.18407(14) 0.0226(5) Uani 1 1 d . . .
N4 N 0.3924(2) 0.16057(15) -0.03426(14) 0.0191(5) Uani 1 1 d . . .
N5 N 0.0656(2) -0.05608(15) -0.22203(14) 0.0212(5) Uani 1 1 d . . .
C1 C 0.2942(3) -0.0699(2) -0.00231(19) 0.0267(7) Uani 1 1 d . . .
H1 H 0.3296 -0.0982 -0.0421 0.032 Uiso 1 1 calc R . .
C2 C 0.2993(3) -0.0904(2) 0.0663(2) 0.0320(8) Uani 1 1 d . . .
H2 H 0.3378 -0.1321 0.0736 0.038 Uiso 1 1 calc R . .
C3 C 0.2477(3) -0.0495(2) 0.12446(19) 0.0291(7) Uani 1 1 d . . .
H3 H 0.2493 -0.0634 0.1716 0.035 Uiso 1 1 calc R . .
C4 C 0.1938(3) 0.01184(19) 0.11278(17) 0.0224(6) Uani 1 1 d . . .
H4 H 0.1590 0.0416 0.1522 0.027 Uiso 1 1 calc R . .
C5 C 0.1917(3) 0.02886(17) 0.04225(16) 0.0169(6) Uani 1 1 d . . .
C6 C 0.1362(3) 0.09495(18) 0.02477(17) 0.0202(6) Uani 1 1 d . . .
C7 C 0.1045(3) 0.16690(19) -0.06839(18) 0.0240(7) Uani 1 1 d . . .
H7A H 0.1785 0.2224 -0.0308 0.029 Uiso 1 1 calc R . .
H7B H 0.0253 0.1738 -0.0572 0.029 Uiso 1 1 calc R . .
C8 C 0.0825(3) 0.14490(19) -0.16149(18) 0.0259(7) Uani 1 1 d . . .
H8A H -0.0044 0.0993 -0.1985 0.031 Uiso 1 1 calc R . .
H8B H 0.0838 0.1975 -0.1718 0.031 Uiso 1 1 calc R . .
C9 C 0.3075(3) 0.1837(2) -0.16210(19) 0.0272(7) Uani 1 1 d . . .
H9A H 0.2842 0.2334 -0.1685 0.033 Uiso 1 1 calc R . .
H9B H 0.3494 0.1625 -0.2035 0.033 Uiso 1 1 calc R . .
C10 C 0.4053(3) 0.21553(19) -0.07175(18) 0.0235(6) Uani 1 1 d . . .
C11 C 0.5058(3) 0.2951(2) -0.0307(2) 0.0319(8) Uani 1 1 d . . .
H11 H 0.5124 0.3338 -0.0574 0.038 Uiso 1 1 calc R . .
C12 C 0.5971(3) 0.3183(2) 0.0499(2) 0.0325(8) Uani 1 1 d . . .
H12 H 0.6679 0.3722 0.0784 0.039 Uiso 1 1 calc R . .
C13 C 0.5836(3) 0.2616(2) 0.0882(2) 0.0273(7) Uani 1 1 d . . .
H13 H 0.6442 0.2762 0.1437 0.033 Uiso 1 1 calc R . .
C14 C 0.4810(3) 0.18408(19) 0.04458(18) 0.0224(6) Uani 1 1 d . . .
H14 H 0.4718 0.1452 0.0709 0.027 Uiso 1 1 calc R . .
C15 C 0.1320(3) 0.0494(2) -0.27595(17) 0.0263(7) Uani 1 1 d . . .
H15A H 0.2038 0.0369 -0.2942 0.032 Uiso 1 1 calc R . .
H15B H 0.0866 0.0745 -0.3118 0.032 Uiso 1 1 calc R . .
C16 C 0.0372(3) -0.03401(19) -0.28826(18) 0.0233(6) Uani 1 1 d . . .
C17 C -0.0725(3) -0.0865(2) -0.36291(19) 0.0305(8) Uani 1 1 d . . .
H17 H -0.0922 -0.0700 -0.4090 0.037 Uiso 1 1 calc R . .
C18 C -0.1520(3) -0.1621(2) -0.3694(2) 0.0367(9) Uani 1 1 d . . .
H18 H -0.2273 -0.1984 -0.4202 0.044 Uiso 1 1 calc R . .
C19 C -0.1226(3) -0.1857(2) -0.3021(2) 0.0338(8) Uani 1 1 d . . .
H19 H -0.1769 -0.2380 -0.3057 0.041 Uiso 1 1 calc R . .
C20 C -0.0119(3) -0.13086(19) -0.22911(19) 0.0258(7) Uani 1 1 d . . .
H20 H 0.0097 -0.1467 -0.1827 0.031 Uiso 1 1 calc R . .
C21 C 0.3487(3) -0.07813(19) -0.19540(17) 0.0202(6) Uani 1 1 d . . .
C22 C 0.4239(3) -0.09216(18) -0.25323(17) 0.0203(6) Uani 1 1 d . . .
C23 C 0.4635(3) -0.03113(19) -0.28309(18) 0.0233(6) Uani 1 1 d . . .
H23 H 0.4486 0.0229 -0.2633 0.028 Uiso 1 1 calc R . .
C24 C 0.5245(3) -0.0485(2) -0.3415(2) 0.0313(7) Uani 1 1 d . . .
H24 H 0.5504 -0.0068 -0.3625 0.038 Uiso 1 1 calc R . .
C25 C 0.5478(3) -0.1268(2) -0.3695(2) 0.0368(8) Uani 1 1 d . . .
H25 H 0.5903 -0.1386 -0.4092 0.044 Uiso 1 1 calc R . .
C26 C 0.5091(4) -0.1880(2) -0.3394(2) 0.0384(9) Uani 1 1 d . . .
H26 H 0.5253 -0.2415 -0.3587 0.046 Uiso 1 1 calc R . .
C27 C 0.4474(3) -0.1714(2) -0.28188(19) 0.0277(7) Uani 1 1 d . . .
H27 H 0.4208 -0.2135 -0.2616 0.033 Uiso 1 1 calc R . .
Mn2 Mn 0.74178(4) 0.54719(3) 0.39405(3) 0.01589(11) Uani 1 1 d . . .
O4 O 0.5676(2) 0.62743(14) 0.56254(13) 0.0295(5) Uani 1 1 d . . .
O5 O 0.85115(18) 0.50723(12) 0.33682(12) 0.0213(4) Uani 1 1 d . . .
O6 O 0.7807(2) 0.36776(13) 0.31502(13) 0.0266(5) Uani 1 1 d . . .
N6 N 0.7558(2) 0.50098(15) 0.49004(14) 0.0192(5) Uani 1 1 d . . .
N7 N 0.6312(2) 0.59580(15) 0.44620(15) 0.0188(5) Uani 1 1 d . . .
N8 N 0.7155(2) 0.63562(15) 0.33119(14) 0.0205(5) Uani 1 1 d . . .
N9 N 0.9127(2) 0.66588(14) 0.47461(14) 0.0177(5) Uani 1 1 d . . .
N10 N 0.5733(2) 0.46356(15) 0.28101(15) 0.0227(5) Uani 1 1 d . . .
C28 C 0.8194(3) 0.44799(19) 0.50649(18) 0.0233(6) Uani 1 1 d . . .
H28 H 0.8573 0.4210 0.4678 0.028 Uiso 1 1 calc R . .
C29 C 0.8312(3) 0.4318(2) 0.57789(19) 0.0263(7) Uani 1 1 d . . .
H29 H 0.8755 0.3935 0.5877 0.032 Uiso 1 1 calc R . .
C30 C 0.7781(3) 0.4716(2) 0.63484(19) 0.0279(7) Uani 1 1 d . . .
H30 H 0.7868 0.4620 0.6850 0.033 Uiso 1 1 calc R . .
C31 C 0.7119(3) 0.52564(19) 0.61811(18) 0.0236(6) Uani 1 1 d . . .
H31 H 0.6740 0.5536 0.6564 0.028 Uiso 1 1 calc R . .
C32 C 0.7016(3) 0.53835(17) 0.54501(17) 0.0187(6) Uani 1 1 d . . .
C33 C 0.6258(3) 0.59277(18) 0.51907(18) 0.0209(6) Uani 1 1 d . . .
C34 C 0.5596(3) 0.64179(19) 0.40656(19) 0.0247(7) Uani 1 1 d . . .
H34A H 0.5361 0.6832 0.4492 0.030 Uiso 1 1 calc R . .
H34B H 0.4781 0.5994 0.3579 0.030 Uiso 1 1 calc R . .
C35 C 0.6469(3) 0.69041(19) 0.37516(19) 0.0239(7) Uani 1 1 d . . .
H35A H 0.5938 0.7080 0.3346 0.029 Uiso 1 1 calc R . .
H35B H 0.7128 0.7441 0.4245 0.029 Uiso 1 1 calc R . .
C36 C 0.8463(3) 0.69186(19) 0.34670(18) 0.0224(6) Uani 1 1 d . . .
H36A H 0.8394 0.7439 0.3372 0.027 Uiso 1 1 calc R . .
H36B H 0.8814 0.6593 0.3057 0.027 Uiso 1 1 calc R . .
C37 C 0.9385(3) 0.72054(18) 0.43805(17) 0.0199(6) Uani 1 1 d . . .
C38 C 1.0465(3) 0.79559(19) 0.47955(19) 0.0249(6) Uani 1 1 d . . .
H38 H 1.0615 0.8341 0.4534 0.030 Uiso 1 1 calc R . .
C39 C 1.1339(3) 0.8143(2) 0.56075(19) 0.0268(7) Uani 1 1 d . . .
H39 H 1.2103 0.8650 0.5900 0.032 Uiso 1 1 calc R . .
C40 C 1.1080(3) 0.75838(19) 0.59778(18) 0.0238(6) Uani 1 1 d . . .
H40 H 1.1663 0.7698 0.6528 0.029 Uiso 1 1 calc R . .
C41 C 0.9968(3) 0.68589(18) 0.55410(17) 0.0193(6) Uani 1 1 d . . .
H41 H 0.9780 0.6483 0.5806 0.023 Uiso 1 1 calc R . .
C42 C 0.6391(3) 0.5797(2) 0.23851(18) 0.0271(7) Uani 1 1 d . . .
H42A H 0.6997 0.5658 0.2091 0.032 Uiso 1 1 calc R . .
H42B H 0.5921 0.6122 0.2133 0.032 Uiso 1 1 calc R . .
C43 C 0.5414(3) 0.4956(2) 0.22297(18) 0.0249(7) Uani 1 1 d . . .
C44 C 0.4268(3) 0.4506(2) 0.1503(2) 0.0373(8) Uani 1 1 d . . .
H44 H 0.4052 0.4733 0.1091 0.045 Uiso 1 1 calc R . .
C45 C 0.3458(3) 0.3732(2) 0.1390(2) 0.0424(9) Uani 1 1 d . . .
H45 H 0.2663 0.3422 0.0902 0.051 Uiso 1 1 calc R . .
C46 C 0.3789(3) 0.3396(2) 0.1986(2) 0.0377(8) Uani 1 1 d . . .
H46 H 0.3234 0.2856 0.1910 0.045 Uiso 1 1 calc R . .
C47 C 0.4946(3) 0.3867(2) 0.2691(2) 0.0285(7) Uani 1 1 d . . .
H47 H 0.5191 0.3642 0.3102 0.034 Uiso 1 1 calc R . .
C48 C 0.8391(3) 0.42463(18) 0.29979(17) 0.0196(6) Uani 1 1 d . . .
C49 C 0.9032(3) 0.40459(18) 0.23490(17) 0.0186(6) Uani 1 1 d . . .
C50 C 0.9373(3) 0.46222(19) 0.20055(18) 0.0232(6) Uani 1 1 d . . .
H50 H 0.9262 0.5174 0.2211 0.028 Uiso 1 1 calc R . .
C51 C 0.9874(3) 0.4405(2) 0.1369(2) 0.0286(7) Uani 1 1 d . . .
H51 H 1.0074 0.4794 0.1119 0.034 Uiso 1 1 calc R . .
C52 C 1.0085(3) 0.3603(2) 0.1092(2) 0.0352(8) Uani 1 1 d . . .
H52 H 1.0443 0.3450 0.0660 0.042 Uiso 1 1 calc R . .
C53 C 0.9770(3) 0.3037(2) 0.1451(2) 0.0337(8) Uani 1 1 d . . .
H53 H 0.9925 0.2498 0.1268 0.040 Uiso 1 1 calc R . .
C54 C 0.9235(3) 0.32446(19) 0.20678(19) 0.0255(7) Uani 1 1 d . . .
H54 H 0.9004 0.2846 0.2302 0.031 Uiso 1 1 calc R . .
C55 C -0.3260(4) 0.1483(3) -0.3911(3) 0.0462(10) Uani 1 1 d . . .
H55A H -0.3962 0.1405 -0.3682 0.055 Uiso 1 1 calc R . .
H55B H -0.3534 0.0971 -0.4468 0.055 Uiso 1 1 calc R . .
Cl1 Cl -0.18137(11) 0.15290(10) -0.31905(7) 0.0748(4) Uani 1 1 d . . .
Cl2 Cl -0.30631(12) 0.24348(7) -0.40818(9) 0.0645(3) Uani 1 1 d . . .
C56 C 0.1965(4) 0.6468(3) 0.1295(3) 0.0562(11) Uani 1 1 d D . .
Cl3A Cl 0.3319(3) 0.6453(2) 0.19840(15) 0.0979(10) Uani 0.774(4) 1 d PD A 1
Cl4A Cl 0.2153(2) 0.73755(11) 0.10856(14) 0.0821(8) Uani 0.774(4) 1 d PD A 1
H56A H 0.1266 0.6413 0.1521 0.099 Uiso 0.77 1 d P A 1
H56B H 0.1635 0.5949 0.0753 0.099 Uiso 0.77 1 d P A 1
Cl3B Cl 0.2997(8) 0.6072(4) 0.1883(5) 0.0564(19) Uiso 0.226(4) 1 d PD A 2
Cl4B Cl 0.3178(6) 0.7608(3) 0.1642(4) 0.0597(18) Uiso 0.226(4) 1 d PD A 2
H56C H 0.1209 0.6491 0.1462 0.072 Uiso 0.23 1 d P A 2
H56D H 0.1625 0.6107 0.0679 0.072 Uiso 0.23 1 d P A 2
Cl5 Cl 0.29334(7) 0.07937(5) -0.42720(4) 0.02386(17) Uani 1 1 d . . .
O7 O 0.2570(3) -0.01159(15) -0.45050(17) 0.0528(7) Uani 1 1 d . . .
O8 O 0.3477(3) 0.10189(19) -0.48285(16) 0.0497(7) Uani 1 1 d . . .
O9 O 0.3881(2) 0.12583(15) -0.34038(13) 0.0363(6) Uani 1 1 d . . .
O10 O 0.1790(2) 0.10475(16) -0.43141(16) 0.0427(6) Uani 1 1 d . . .
Cl6 Cl 0.80794(7) 0.58674(5) 0.07241(4) 0.02428(17) Uani 1 1 d . . .
O11 O 0.7364(3) 0.63999(17) 0.05426(19) 0.0750(11) Uani 1 1 d . . .
O12 O 0.8791(3) 0.5699(2) 0.01807(18) 0.0767(10) Uani 1 1 d . . .
O13 O 0.8966(2) 0.63105(16) 0.16067(14) 0.0412(6) Uani 1 1 d . . .
O14 O 0.7198(3) 0.50675(16) 0.05721(17) 0.0558(8) Uani 1 1 d . . .
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
_geom_angle_publ_flag
O2 Mn1 N2 170.93(9) . . ?
O2 Mn1 N1 106.31(8) . . ?
N2 Mn1 N1 79.00(9) . . ?
O2 Mn1 N4 85.33(9) . . ?
N2 Mn1 N4 86.47(9) . . ?
N1 Mn1 N4 100.44(9) . . ?
O2 Mn1 N5 90.30(9) . . ?
N2 Mn1 N5 95.40(9) . . ?
N1 Mn1 N5 105.31(9) . . ?
N4 Mn1 N5 154.07(9) . . ?
O2 Mn1 N3 93.02(9) . . ?
N2 Mn1 N3 81.53(9) . . ?
N1 Mn1 N3 160.53(9) . . ?
N4 Mn1 N3 78.44(9) . . ?
N5 Mn1 N3 76.29(9) . . ?
C21 O2 Mn1 127.20(19) . . ?
C5 N1 C1 118.4(2) . . ?
C5 N1 Mn1 111.99(17) . . ?
C1 N1 Mn1 129.44(19) . . ?
C6 N2 C7 117.8(2) . . ?
C6 N2 Mn1 119.88(17) . . ?
C7 N2 Mn1 117.29(18) . . ?
C9 N3 C15 112.4(2) . . ?
C9 N3 C8 113.6(2) . . ?
C15 N3 C8 109.5(2) . . ?
C9 N3 Mn1 108.46(16) . . ?
C15 N3 Mn1 106.63(16) . . ?
C8 N3 Mn1 105.78(17) . . ?
C10 N4 C14 118.7(3) . . ?
C10 N4 Mn1 116.22(18) . . ?
C14 N4 Mn1 125.00(19) . . ?
C20 N5 C16 119.4(3) . . ?
C20 N5 Mn1 125.37(19) . . ?
C16 N5 Mn1 115.2(2) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.8(2) . . ?
N1 C5 C6 115.0(2) . . ?
C4 C5 C6 122.2(2) . . ?
O1 C6 N2 126.8(3) . . ?
O1 C6 C5 121.0(2) . . ?
N2 C6 C5 112.2(2) . . ?
N2 C7 C8 108.0(2) . . ?
N2 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
N2 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N3 C8 C7 110.3(2) . . ?
N3 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N3 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N3 C9 C10 113.6(2) . . ?
N3 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N3 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N4 C10 C11 121.3(3) . . ?
N4 C10 C9 116.4(3) . . ?
C11 C10 C9 122.2(3) . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N4 C14 C13 122.8(3) . . ?
N4 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
N3 C15 C16 109.7(2) . . ?
N3 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N3 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N5 C16 C17 121.0(3) . . ?
N5 C16 C15 115.8(2) . . ?
C17 C16 C15 123.2(3) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 118.3(3) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
N5 C20 C19 122.0(3) . . ?
N5 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
O3 C21 O2 124.0(3) . . ?
O3 C21 C22 121.2(2) . . ?
O2 C21 C22 114.8(3) . . ?
C23 C22 C27 119.6(3) . . ?
C23 C22 C21 121.4(2) . . ?
C27 C22 C21 118.9(3) . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
O5 Mn2 N7 173.97(9) . . ?
O5 Mn2 N6 106.78(8) . . ?
N7 Mn2 N6 79.05(9) . . ?
O5 Mn2 N10 90.31(9) . . ?
N7 Mn2 N10 88.93(9) . . ?
N6 Mn2 N10 111.17(10) . . ?
O5 Mn2 N9 85.25(8) . . ?
N7 Mn2 N9 92.82(9) . . ?
N6 Mn2 N9 94.73(9) . . ?
N10 Mn2 N9 153.87(9) . . ?
O5 Mn2 N8 92.39(8) . . ?
N7 Mn2 N8 81.60(9) . . ?
N6 Mn2 N8 157.97(9) . . ?
N10 Mn2 N8 78.72(9) . . ?
N9 Mn2 N8 75.76(8) . . ?
C48 O5 Mn2 123.69(19) . . ?
C28 N6 C32 118.5(2) . . ?
C28 N6 Mn2 129.18(19) . . ?
C32 N6 Mn2 111.99(17) . . ?
C33 N7 C34 121.1(2) . . ?
C33 N7 Mn2 121.25(18) . . ?
C34 N7 Mn2 117.52(18) . . ?
C36 N8 C42 111.9(2) . . ?
C36 N8 C35 109.7(2) . . ?
C42 N8 C35 113.8(2) . . ?
C36 N8 Mn2 108.10(16) . . ?
C42 N8 Mn2 107.05(17) . . ?
C35 N8 Mn2 105.85(16) . . ?
C37 N9 C41 118.5(2) . . ?
C37 N9 Mn2 115.44(18) . . ?
C41 N9 Mn2 125.98(19) . . ?
C43 N10 C47 120.1(3) . . ?
C43 N10 Mn2 115.6(2) . . ?
C47 N10 Mn2 124.0(2) . . ?
N6 C28 C29 121.8(3) . . ?
N6 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 119.1(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 118.9(3) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
N6 C32 C31 122.2(2) . . ?
N6 C32 C33 115.0(2) . . ?
C31 C32 C33 122.8(3) . . ?
O4 C33 N7 127.6(3) . . ?
O4 C33 C32 120.9(3) . . ?
N7 C33 C32 111.5(2) . . ?
N7 C34 C35 107.9(2) . . ?
N7 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
N7 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
N8 C35 C34 111.6(2) . . ?
N8 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
N8 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
N8 C36 C37 110.3(2) . . ?
N8 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
N8 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
N9 C37 C38 121.8(3) . . ?
N9 C37 C36 116.2(3) . . ?
C38 C37 C36 121.8(3) . . ?
C37 C38 C39 119.0(3) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C40 C39 C38 119.2(3) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C39 119.0(3) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
N9 C41 C40 122.5(3) . . ?
N9 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
N8 C42 C43 112.1(2) . . ?
N8 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
N8 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
N10 C43 C44 120.9(3) . . ?
N10 C43 C42 116.7(2) . . ?
C44 C43 C42 122.3(3) . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 118.3(3) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
N10 C47 C46 121.4(3) . . ?
N10 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
O6 C48 O5 123.9(3) . . ?
O6 C48 C49 121.7(3) . . ?
O5 C48 C49 114.3(2) . . ?
C50 C49 C54 119.8(3) . . ?
C50 C49 C48 121.3(2) . . ?
C54 C49 C48 118.9(3) . . ?
C51 C50 C49 120.7(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 119.3(3) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 119.8(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 120.7(3) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C49 119.6(3) . . ?
C53 C54 H54 120.2 . . ?
C49 C54 H54 120.2 . . ?
Cl1 C55 Cl2 112.0(2) . . ?
Cl1 C55 H55A 109.2 . . ?
Cl2 C55 H55A 109.2 . . ?
Cl1 C55 H55B 109.2 . . ?
Cl2 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
Cl3A C56 Cl4A 116.1(3) . . ?
Cl3A C56 Cl3B 20.4(3) . . ?
Cl4A C56 Cl3B 136.2(4) . . ?
Cl3A C56 Cl4B 79.2(3) . . ?
Cl4A C56 Cl4B 37.27(18) . . ?
Cl3B C56 Cl4B 99.5(3) . . ?
Cl3A C56 H56A 109.0 . . ?
Cl4A C56 H56A 108.3 . . ?
Cl3B C56 H56A 99.9 . . ?
Cl4B C56 H56A 119.4 . . ?
Cl3A C56 H56B 109.4 . . ?
Cl4A C56 H56B 108.6 . . ?
Cl3B C56 H56B 95.2 . . ?
Cl4B C56 H56B 129.5 . . ?
H56A C56 H56B 104.9 . . ?
Cl3A C56 H56C 119.2 . . ?
Cl4A C56 H56C 96.8 . . ?
Cl3B C56 H56C 111.8 . . ?
Cl4B C56 H56C 112.8 . . ?
H56A C56 H56C 12.2 . . ?
H56B C56 H56C 105.6 . . ?
Cl3A C56 H56D 122.4 . . ?
Cl4A C56 H56D 88.4 . . ?
Cl3B C56 H56D 112.3 . . ?
Cl4B C56 H56D 113.4 . . ?
H56A C56 H56D 110.7 . . ?
H56B C56 H56D 20.3 . . ?
H56C C56 H56D 107.0 . . ?
O7 Cl5 O8 111.51(18) . . ?
O7 Cl5 O9 109.09(14) . . ?
O8 Cl5 O9 109.22(15) . . ?
O7 Cl5 O10 109.08(16) . . ?
O8 Cl5 O10 108.92(15) . . ?
O9 Cl5 O10 108.98(15) . . ?
O14 Cl6 O12 108.83(19) . . ?
O14 Cl6 O11 109.01(18) . . ?
O12 Cl6 O11 109.9(2) . . ?
O14 Cl6 O13 110.30(16) . . ?
O12 Cl6 O13 109.73(17) . . ?
O11 Cl6 O13 109.08(15) . . ?
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
Mn1 O2 1.8987(19) . ?
Mn1 N2 1.925(2) . ?
Mn1 N1 2.127(2) . ?
Mn1 N4 2.141(2) . ?
Mn1 N5 2.170(2) . ?
Mn1 N3 2.207(2) . ?
O1 C6 1.229(3) . ?
O2 C21 1.302(3) . ?
O3 C21 1.227(3) . ?
N1 C5 1.342(3) . ?
N1 C1 1.345(3) . ?
N2 C6 1.341(4) . ?
N2 C7 1.464(3) . ?
N3 C9 1.478(4) . ?
N3 C15 1.485(3) . ?
N3 C8 1.494(4) . ?
N4 C10 1.347(4) . ?
N4 C14 1.351(3) . ?
N5 C20 1.342(4) . ?
N5 C16 1.347(4) . ?
C1 C2 1.381(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.504(4) . ?
C7 C8 1.508(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.515(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.381(4) . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.506(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.390(4) . ?
C17 C18 1.366(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.495(4) . ?
C22 C23 1.385(4) . ?
C22 C27 1.404(4) . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
Mn2 O5 1.9001(19) . ?
Mn2 N7 1.917(2) . ?
Mn2 N6 2.115(2) . ?
Mn2 N10 2.127(2) . ?
Mn2 N9 2.186(2) . ?
Mn2 N8 2.218(2) . ?
O4 C33 1.233(3) . ?
O5 C48 1.313(3) . ?
O6 C48 1.218(3) . ?
N6 C28 1.345(3) . ?
N6 C32 1.347(3) . ?
N7 C33 1.339(4) . ?
N7 C34 1.469(3) . ?
N8 C36 1.476(4) . ?
N8 C42 1.480(3) . ?
N8 C35 1.500(3) . ?
N9 C37 1.350(4) . ?
N9 C41 1.354(3) . ?
N10 C43 1.342(4) . ?
N10 C47 1.343(4) . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.511(4) . ?
C34 C35 1.503(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.517(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.376(4) . ?
C38 C39 1.398(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.371(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.510(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.390(4) . ?
C44 C45 1.365(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.507(4) . ?
C49 C50 1.382(4) . ?
C49 C54 1.399(4) . ?
C50 C51 1.378(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.404(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.374(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 Cl1 1.755(4) . ?
C55 Cl2 1.759(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 Cl3A 1.699(4) . ?
C56 Cl4A 1.724(4) . ?
C56 Cl3B 1.768(8) . ?
C56 Cl4B 1.923(7) . ?
C56 H56A 0.9802 . ?
C56 H56B 0.9743 . ?
C56 H56C 0.9805 . ?
C56 H56D 0.9723 . ?
Cl5 O7 1.417(2) . ?
Cl5 O8 1.418(2) . ?
Cl5 O9 1.441(2) . ?
Cl5 O10 1.443(2) . ?
Cl6 O14 1.409(3) . ?
Cl6 O12 1.414(3) . ?
Cl6 O11 1.416(2) . ?
Cl6 O13 1.437(2) . ?
