#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/19/2201911.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201911
loop_
_publ_author_name
'Park, Seon-Mi'
'Kim, Sehye'
'Lough, Alan J.'
'Kim, Sung-Jin'
'Kim, Youngmee'
_publ_section_title
;Dimethanoltetrakis[5,10,15,20-tetrakis(2,6-dichlorophenyl)porphinato]manganese(III)
 hexacyanooctaselenidorhenate(III) tridecahydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m276
_journal_page_last               m279
_journal_paper_doi               10.1107/S1600536803008547
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Mn (C1 H4 O1)2 (C44 H20 Cl8 N4)]4 [Re6 Se8 (C N)6], 13H2 O'
_chemical_formula_moiety
'4C46 H28 Cl8 Mn N4 O2 1+, C6 N6 Re6 Se8 4-, 13H2 O'
_chemical_formula_sum            'C190 H138 Cl32 Mn4 N22 O21 Re6 Se8'
_chemical_formula_weight         6168.26
_chemical_name_systematic
;Dimethanoltetrakis[5,10,15,20-tetrakis(2,6-dichlorophenyl)porphinato]manganese
hexacyanooctaselenidorhenium
 tridecahydrate
;
_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
_cell_angle_alpha                114.329(7)
_cell_angle_beta                 93.926(7)
_cell_angle_gamma                95.828(7)
_cell_formula_units_Z            1
_cell_length_a                   18.4091(2)
_cell_length_b                   18.6585(2)
_cell_length_c                   19.8406(3)
_cell_measurement_reflns_used    149247
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.6
_cell_volume                     6131.8(4)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2002)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71313
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.740
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing 1995)'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       purple
_exptl_crystal_F_000             2966
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.389
_refine_diff_density_min         -3.558
_refine_ls_extinction_coef       0.00120(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         27876
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0721P)²+88.9226P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                20976
_reflns_number_total             27876
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cm6034.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2201911
_cod_database_fobs_code          2201911
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Re1 0.077156(17) 0.45241(2) 0.451083(19) 0.02313(10) Uani d . 1 . . Re
Re2 -0.067518(17) 0.41739(2) 0.429780(19) 0.02415(10) Uani d . 1 . . Re
Re3 -0.005419(17) 0.55589(2) 0.441191(19) 0.02331(10) Uani d . 1 . . Re
Se1 0.01418(5) 0.32207(5) 0.44166(5) 0.02839(19) Uani d . 1 . . Se
Se2 0.00440(5) 0.42848(6) 0.33000(5) 0.02905(19) Uani d . 1 . . Se
Se3 0.13269(5) 0.58729(6) 0.46397(5) 0.02838(19) Uani d . 1 . . Se
Se4 0.14346(5) 0.47971(6) 0.57654(5) 0.02879(19) Uani d . 1 . . Se
N9 -0.1860(6) 0.2744(7) 0.3068(6) 0.062(3) Uani d . 1 . . N
N10 -0.0196(4) 0.6510(5) 0.3357(5) 0.0377(19) Uani d . 1 . . N
N11 0.2136(5) 0.3723(6) 0.3666(6) 0.050(2) Uani d . 1 . . N
C93 -0.1435(7) 0.3238(7) 0.3463(8) 0.059(4) Uani d . 1 . . C
C94 -0.0137(4) 0.6175(5) 0.3735(5) 0.0267(18) Uani d . 1 . . C
C95 0.1656(5) 0.4005(6) 0.3966(5) 0.032(2) Uani d . 1 . . C
Mn1 -0.01459(8) 1.13470(9) 0.83837(9) 0.0334(3) Uani d . 1 . . Mn
Cl1 -0.07329(14) 1.03960(17) 0.54573(16) 0.0446(6) Uani d . 1 . . Cl
Cl2 -0.13547(18) 0.81607(18) 0.6476(2) 0.0571(8) Uani d . 1 . . Cl
Cl5 0.0671(3) 1.3194(3) 1.1451(2) 0.0847(12) Uani d . 1 . . Cl
Cl6 0.07708(16) 1.4503(2) 0.9472(2) 0.0623(9) Uani d . 1 . . Cl
Cl7 0.2386(3) 1.0251(4) 0.8906(4) 0.116(2) Uani d . 1 A . Cl
Cl8 0.23574(17) 1.1721(2) 0.70726(19) 0.0544(7) Uani d . 1 A . Cl
O1 -0.0244(4) 1.2072(5) 0.7763(5) 0.0471(19) Uani d D 1 . . O
H1 0.0015 1.1986 0.7413 0.057 Uiso calc R 1 . . H
O2 -0.0064(7) 1.0573(8) 0.8998(6) 0.091(3) Uani d D 1 . . O
H2 -0.0239 1.0090 0.8777 0.110 Uiso calc R 1 . . H
N1 0.0850(5) 1.1966(6) 0.8888(5) 0.042(2) Uani d . 1 A . N
N2 0.0341(4) 1.0593(5) 0.7564(5) 0.0334(17) Uani d . 1 . . N
N3 -0.0628(5) 1.2108(6) 0.9208(5) 0.040(2) Uani d . 1 A . N
N4 -0.1138(4) 1.0742(5) 0.7867(5) 0.0371(19) Uani d . 1 . . N
C1 0.1083(5) 1.0545(7) 0.7534(6) 0.039(2) Uani d . 1 A . C
C2 0.1202(6) 0.9909(7) 0.6878(6) 0.043(2) Uani d . 1 . . C
H2A 0.1662 0.9738 0.6744 0.051 Uiso calc R 1 . . H
C3 0.0527(6) 0.9581(7) 0.6466(6) 0.043(2) Uani d . 1 . . C
H3 0.0429 0.9149 0.5987 0.051 Uiso calc R 1 . . H
C4 -0.0002(5) 1.0019(6) 0.6899(6) 0.036(2) Uani d . 1 . . C
C5 -0.0754(5) 0.9835(6) 0.6686(6) 0.035(2) Uani d . 1 . . C
C6 -0.1015(5) 0.9215(6) 0.5898(6) 0.036(2) Uani d . 1 . . C
C7 -0.0963(5) 0.9412(6) 0.5303(6) 0.040(2) Uani d . 1 . . C
C8 -0.1108(6) 0.8837(7) 0.4566(6) 0.046(3) Uani d . 1 . . C
H8A -0.1072 0.8987 0.4165 0.055 Uiso calc R 1 . . H
C9 -0.1306(6) 0.8048(8) 0.4425(7) 0.057(3) Uani d . 1 . . C
H9A -0.1377 0.7650 0.3927 0.068 Uiso calc R 1 . . H
C10 -0.1401(6) 0.7837(7) 0.5016(9) 0.057(3) Uani d . 1 . . C
H10A -0.1569 0.7303 0.4924 0.068 Uiso calc R 1 . . H
C11 -0.1244(5) 0.8433(6) 0.5753(6) 0.041(2) Uani d . 1 . . C
C12 -0.1278(5) 1.0176(6) 0.7139(6) 0.035(2) Uani d . 1 . . C
C13 -0.2064(6) 0.9938(7) 0.6950(7) 0.045(3) Uani d . 1 . . C
H13A -0.2314 0.9571 0.6480 0.054 Uiso calc R 1 . . H
C14 -0.2372(6) 1.0334(8) 0.7568(7) 0.053(3) Uani d . 1 . . C
H14A -0.2882 1.0277 0.7617 0.063 Uiso calc R 1 . . H
C15 -0.1807(5) 1.0856(7) 0.8140(7) 0.042(2) Uani d . 1 A . C
C16 -0.1912(6) 1.1446(8) 0.8806(7) 0.051(3) Uani d D 1 . . C
Cl3 -0.2973(5) 1.2324(5) 0.8428(4) 0.074(3) Uani d PD 0.575(13) A 1 Cl
Cl4 -0.2214(8) 1.0382(7) 0.9651(8) 0.125(5) Uani d PD 0.575(13) A 1 Cl
C17 -0.2666(5) 1.1338(6) 0.9065(5) 0.045(5) Uani d PGDU 0.575(13) A 1 C
C18 -0.3183(8) 1.1742(5) 0.8881(4) 0.057(6) Uani d PGDU 0.575(13) A 1 C
C19 -0.3893(7) 1.1678(9) 0.9066(8) 0.069(7) Uani d PGDU 0.575(13) A 1 C
H19A -0.4246 1.1954 0.8941 0.083 Uiso calc PR 0.575(13) A 1 H
C20 -0.4087(6) 1.1209(11) 0.9436(10) 0.081(8) Uani d PGDU 0.575(13) A 1 C
H20A -0.4573 1.1165 0.9563 0.098 Uiso calc PR 0.575(13) A 1 H
C21 -0.3571(9) 1.0804(8) 0.9620(8) 0.105(14) Uani d PGDU 0.575(13) A 1 C
H21A -0.3704 1.0484 0.9872 0.126 Uiso calc PR 0.575(13) A 1 H
C22 -0.2860(7) 1.0869(6) 0.9434(6) 0.072(9) Uani d PGDU 0.575(13) A 1 C
Cl3A -0.2618(7) 1.2720(9) 0.8377(6) 0.084(4) Uani d PD 0.425(13) A 2 Cl
Cl4A -0.2684(8) 1.0496(8) 0.9475(8) 0.109(7) Uani d PD 0.425(13) A 2 Cl
C17A -0.2703(5) 1.1613(10) 0.8934(6) 0.047(7) Uani d PGDU 0.425(13) A 2 C
C18A -0.3055(9) 1.2142(9) 0.8746(5) 0.057(8) Uani d PGDU 0.425(13) A 2 C
C19A -0.3786(9) 1.2212(12) 0.8858(12) 0.072(7) Uani d PGDU 0.425(13) A 2 C
H19B -0.4026 1.2573 0.8729 0.087 Uiso calc PR 0.425(13) A 2 H
C20A -0.4166(7) 1.1753(16) 0.9157(15) 0.082(8) Uani d PGDU 0.425(13) A 2 C
H20B -0.4666 1.1800 0.9234 0.098 Uiso calc PR 0.425(13) A 2 H
C21A -0.3814(11) 1.1224(12) 0.9345(12) 0.107(15) Uani d PGDU 0.425(13) A 2 C
H21B -0.4074 1.0910 0.9550 0.128 Uiso calc PR 0.425(13) A 2 H
C22A -0.3083(11) 1.1154(8) 0.9233(7) 0.074(10) Uani d PGDU 0.425(13) A 2 C
C23 -0.1365(6) 1.2049(8) 0.9307(6) 0.047(3) Uani d . 1 A . C
C24 -0.1493(6) 1.2714(7) 0.9940(6) 0.049(3) Uani d . 1 . . C
H24A -0.1948 1.2803 1.0136 0.058 Uiso calc R 1 A . H
C25 -0.0849(6) 1.3200(8) 1.0213(7) 0.055(3) Uani d . 1 A . C
H25 -0.0767 1.3704 1.0629 0.066 Uiso calc R 1 . . H
C26 -0.0304(5) 1.2807(7) 0.9754(6) 0.041(2) Uani d . 1 . . C
C27 0.0455(6) 1.3116(7) 0.9891(6) 0.048(3) Uani d . 1 A . C
C28 0.0700(6) 1.3899(9) 1.0515(7) 0.057(4) Uani d . 1 . . C
C29 0.0812(7) 1.4027(9) 1.1263(7) 0.065(4) Uani d . 1 A . C
C30 0.0988(7) 1.4750(10) 1.1831(7) 0.068(4) Uani d . 1 . . C
H30A 0.1017 1.4811 1.2332 0.082 Uiso calc R 1 A . H
C31 0.1126(7) 1.5408(10) 1.1674(9) 0.079(5) Uani d . 1 A . C
H31A 0.1278 1.5916 1.2074 0.095 Uiso calc R 1 . . H
C32 0.1047(6) 1.5345(8) 1.0954(9) 0.065(4) Uani d . 1 . . C
H32A 0.1126 1.5807 1.0863 0.079 Uiso calc R 1 A . H
C33 0.0854(6) 1.4616(8) 1.0375(8) 0.061(4) Uani d . 1 A . C
C34 0.0977(6) 1.2695(7) 0.9482(7) 0.046(3) Uani d . 1 . . C
C35 0.1752(6) 1.2959(9) 0.9660(7) 0.061(4) Uani d . 1 A . C
H35A 0.1987 1.3452 1.0039 0.073 Uiso calc R 1 . . H
C36 0.2090(6) 1.2369(8) 0.9183(7) 0.059(4) Uani d . 1 . . C
H36A 0.2605 1.2359 0.9180 0.070 Uiso calc R 1 A . H
C37 0.1517(6) 1.1766(7) 0.8689(6) 0.044(3) Uani d . 1 A . C
C38 0.1645(5) 1.1081(6) 0.8088(6) 0.037(2) Uani d . 1 . . C
C39 0.2421(5) 1.0946(7) 0.7952(6) 0.038(2) Uani d . 1 A . C
C40 0.2799(5) 1.1221(6) 0.7505(6) 0.037(2) Uani d . 1 . . C
C41 0.3523(6) 1.1092(7) 0.7378(7) 0.048(3) Uani d . 1 A . C
H41A 0.3764 1.1274 0.7058 0.058 Uiso calc R 1 . . H
C42 0.3874(6) 1.0702(7) 0.7717(8) 0.054(3) Uani d . 1 . . C
H42A 0.4365 1.0611 0.7630 0.065 Uiso calc R 1 A . H
C43 0.3529(7) 1.0432(10) 0.8193(9) 0.067(4) Uani d . 1 A . C
H43A 0.3778 1.0161 0.8431 0.081 Uiso calc R 1 . . H
C44 0.2822(7) 1.0571(9) 0.8305(8) 0.057(3) Uani d . 1 . . C
C45 -0.0705(8) 1.2678(11) 0.7891(10) 0.083(5) Uani d D 1 . . C
H45A -0.0644 1.2903 0.7527 0.125 Uiso calc R 1 . . H
H45B -0.0568 1.3098 0.8396 0.125 Uiso calc R 1 . . H
H45C -0.1220 1.2447 0.7836 0.125 Uiso calc R 1 . . H
C46 0.0275(11) 1.0878(11) 0.9752(8) 0.091(3) Uani d D 1 . . C
H46A 0.0759 1.0704 0.9759 0.137 Uiso calc R 1 . . H
H46B -0.0034 1.0679 1.0038 0.137 Uiso calc R 1 . . H
H46C 0.0333 1.1460 0.9975 0.137 Uiso calc R 1 . . H
Mn2 0.5000 0.5000 1.0000 0.0254(4) Uani d S 1 . . Mn
Cl9 0.6102(2) 0.3233(2) 0.7369(2) 0.0708(10) Uani d . 1 . . Cl
Cl10 0.6842(2) 0.6421(2) 0.8714(2) 0.0665(9) Uani d . 1 . . Cl
Cl11 0.33343(17) 0.69502(18) 0.92222(19) 0.0557(7) Uani d . 1 . . Cl
Cl12 0.25090(18) 0.3774(2) 0.8018(2) 0.0694(10) Uani d . 1 . . Cl
O3 0.4663(6) 0.3681(5) 0.9492(5) 0.066(2) Uani d . 1 . . O
H3A 0.4769 0.3458 0.9769 0.079 Uiso calc R 1 . . H
N5 0.6042(4) 0.4821(5) 0.9815(4) 0.0278(16) Uani d . 1 . . N
N6 0.4808(4) 0.5045(5) 0.9011(4) 0.0277(15) Uani d . 1 . . N
C47 0.6576(5) 0.4732(6) 1.0288(5) 0.032(2) Uani d . 1 . . C
C48 0.7248(5) 0.4643(8) 0.9965(6) 0.043(3) Uani d . 1 . . C
H48A 0.7700 0.4573 1.0176 0.052 Uiso calc R 1 . . H
C49 0.7122(5) 0.4677(7) 0.9306(6) 0.042(3) Uani d . 1 . . C
H49A 0.7468 0.4629 0.8961 0.050 Uiso calc R 1 . . H
C50 0.6373(5) 0.4799(6) 0.9215(5) 0.033(2) Uani d . 1 . . C
C51 0.6038(5) 0.4871(6) 0.8594(5) 0.034(2) Uani d . 1 . . C
C52 0.6507(5) 0.4819(7) 0.7989(6) 0.039(2) Uani d . 1 . . C
C53 0.6580(6) 0.4098(7) 0.7420(6) 0.044(3) Uani d . 1 . . C
C54 0.7043(7) 0.4063(10) 0.6882(7) 0.058(3) Uani d . 1 . . C
H54A 0.7104 0.3561 0.6506 0.070 Uiso calc R 1 . . H
C55 0.7409(7) 0.4734(10) 0.6886(8) 0.063(4) Uani d . 1 . . C
H55A 0.7700 0.4703 0.6501 0.075 Uiso calc R 1 . . H
C56 0.7355(7) 0.5470(10) 0.7461(8) 0.060(4) Uani d . 1 . . C
H56A 0.7628 0.5942 0.7486 0.073 Uiso calc R 1 . . H
C57 0.6895(6) 0.5498(7) 0.7993(6) 0.045(3) Uani d . 1 . . C
C58 0.5319(5) 0.4988(6) 0.8513(5) 0.0299(19) Uani d . 1 . . C
C59 0.4971(5) 0.5076(6) 0.7883(5) 0.035(2) Uani d . 1 . . C
H59A 0.5194 0.5047 0.7456 0.042 Uiso calc R 1 . . H
C60 0.4280(5) 0.5205(6) 0.8001(5) 0.035(2) Uani d . 1 . . C
H60A 0.3925 0.5291 0.7682 0.042 Uiso calc R 1 . . H
C61 0.4181(5) 0.5189(5) 0.8715(5) 0.0271(18) Uani d . 1 . . C
C62 0.3518(5) 0.5283(5) 0.9032(5) 0.0276(18) Uani d . 1 . . C
C63 0.2866(5) 0.5373(7) 0.8589(5) 0.037(2) Uani d . 1 . . C
C64 0.2735(5) 0.6103(7) 0.8637(5) 0.037(2) Uani d . 1 . . C
C65 0.2129(6) 0.6212(8) 0.8249(7) 0.049(3) Uani d . 1 . . C
H65A 0.2058 0.6722 0.8281 0.059 Uiso calc R 1 . . H
C66 0.1622(6) 0.5522(10) 0.7801(7) 0.063(4) Uani d . 1 . . C
H66A 0.1187 0.5575 0.7549 0.076 Uiso calc R 1 . . H
C67 0.1743(7) 0.4789(8) 0.7725(7) 0.060(3) Uani d . 1 . . C
H67A 0.1418 0.4329 0.7395 0.072 Uiso calc R 1 . . H
C68 0.2342(6) 0.4727(7) 0.8130(6) 0.047(3) Uani d . 1 . . C
C69 0.4310(9) 0.3179(8) 0.8796(8) 0.066(2) Uani d . 1 . . C
H69A 0.4223 0.2636 0.8759 0.098 Uiso calc R 1 . . H
H69B 0.4616 0.3193 0.8416 0.098 Uiso calc R 1 . . H
H69C 0.3838 0.3352 0.8719 0.098 Uiso calc R 1 . . H
Mn3 0.5000 1.0000 0.5000 0.0250(4) Uani d S 1 . . Mn
Cl13 0.29272(14) 0.88880(19) 0.64024(17) 0.0474(6) Uani d . 1 . . Cl
Cl14 0.23834(17) 0.8233(3) 0.34802(18) 0.0718(11) Uani d . 1 . . Cl
Cl15 0.58906(19) 0.71509(19) 0.31438(18) 0.0566(7) Uani d . 1 . . Cl
Cl16 0.64286(18) 0.8230(2) 0.61302(18) 0.0550(7) Uani d . 1 . . Cl
O4 0.5177(4) 1.0344(4) 0.6238(4) 0.0398(16) Uani d . 1 . . O
H4 0.4881 1.0112 0.6413 0.048 Uiso calc R 1 . . H
N7 0.3969(4) 1.0261(4) 0.5104(4) 0.0272(15) Uani d . 1 . . N
N8 0.4650(4) 0.8894(4) 0.4876(5) 0.0287(16) Uani d . 1 . . N
C70 0.3741(4) 1.0969(5) 0.5200(5) 0.0280(18) Uani d . 1 . . C
C71 0.2965(5) 1.0916(6) 0.5247(6) 0.034(2) Uani d . 1 . . C
H71A 0.2675 1.1329 0.5321 0.041 Uiso calc R 1 . . H
C72 0.2720(5) 1.0178(6) 0.5167(6) 0.032(2) Uani d . 1 . . C
H72A 0.2228 0.9971 0.5171 0.038 Uiso calc R 1 . . H
C73 0.3353(4) 0.9763(5) 0.5074(5) 0.0289(19) Uani d . 1 . . C
C74 0.3330(5) 0.8976(6) 0.4984(6) 0.032(2) Uani d . 1 . . C
C75 0.2595(5) 0.8536(6) 0.4949(6) 0.034(2) Uani d . 1 . . C
C76 0.2348(5) 0.8480(5) 0.5555(6) 0.033(2) Uani d . 1 . . C
C77 0.1636(6) 0.8118(6) 0.5553(7) 0.042(3) Uani d . 1 . . C
H77A 0.1484 0.8091 0.5991 0.051 Uiso calc R 1 . . H
C78 0.1173(5) 0.7807(6) 0.4901(6) 0.041(2) Uani d . 1 . . C
H78A 0.0685 0.7576 0.4886 0.049 Uiso calc R 1 . . H
C79 0.1408(6) 0.7827(7) 0.4270(7) 0.045(3) Uani d . 1 . . C
H79A 0.1088 0.7585 0.3815 0.054 Uiso calc R 1 . . H
C80 0.2103(5) 0.8193(6) 0.4282(6) 0.038(2) Uani d . 1 . . C
C81 0.3945(5) 0.8575(6) 0.4880(6) 0.033(2) Uani d . 1 . . C
C82 0.3922(5) 0.7775(6) 0.4789(6) 0.039(2) Uani d . 1 . . C
H82A 0.3499 0.7436 0.4784 0.047 Uiso calc R 1 . . H
C83 0.4613(5) 0.7583(5) 0.4710(6) 0.037(2) Uani d . 1 . . C
H83A 0.4766 0.7087 0.4634 0.044 Uiso calc R 1 . . H
C84 0.5068(5) 0.8288(5) 0.4766(6) 0.0306(19) Uani d . 1 . . C
C85 0.5818(5) 0.8343(5) 0.4731(6) 0.0292(19) Uani d . 1 . . C
C86 0.6193(5) 0.7639(6) 0.4633(6) 0.035(2) Uani d . 1 . . C
C87 0.6269(5) 0.7058(6) 0.3916(7) 0.039(2) Uani d . 1 . . C
C88 0.6624(6) 0.6424(7) 0.3833(8) 0.054(3) Uani d . 1 . . C
H88A 0.6668 0.6035 0.3350 0.065 Uiso calc R 1 . . H
C89 0.6918(7) 0.6351(7) 0.4454(9) 0.058(3) Uani d . 1 . . C
H89A 0.7163 0.5907 0.4389 0.069 Uiso calc R 1 . . H
C90 0.6870(6) 0.6886(7) 0.5149(8) 0.050(3) Uani d . 1 . . C
H90A 0.7085 0.6826 0.5568 0.060 Uiso calc R 1 . . H
C91 0.6493(6) 0.7539(6) 0.5245(7) 0.041(2) Uani d . 1 . . C
C92 0.5747(9) 1.0920(11) 0.6741(8) 0.092(7) Uani d . 1 . . C
H92A 0.5703 1.0965 0.7246 0.139 Uiso calc R 1 . . H
H92B 0.5708 1.1434 0.6729 0.139 Uiso calc R 1 . . H
H92C 0.6224 1.0759 0.6597 0.139 Uiso calc R 1 . . H
O1W 0.0851(3) 1.2627(4) 0.7289(6) 0.0945(19) Uani d D 1 . . O
H1WA 0.0652 1.2890 0.7091 0.080 Uiso d D 1 . . H
H1WB 0.1262 1.2910 0.7468 0.080 Uiso d D 1 . . H
O2W -0.01625(15) 0.8880(7) 0.82516(8) 0.0945(19) Uani d D 1 . . O
H2WA -0.0353 0.8666 0.7805 0.080 Uiso d D 1 . . H
H2WB 0.0289 0.9053 0.8351 0.080 Uiso d D 1 . . H
O3W 0.47186(10) 0.2846(6) 1.03135(16) 0.0945(19) Uani d D 1 . . O
H3WA 0.4358 0.3011 1.0540 0.080 Uiso d D 1 . . H
H3WB 0.5175 0.2890 1.0424 0.080 Uiso d D 1 . . H
O4W 0.49884(6) 0.9309(3) 0.6857(5) 0.0945(19) Uani d D 1 . . O
H4WA 0.5335 0.9054 0.6688 0.080 Uiso d D 1 . . H
H4WB 0.4528 0.9219 0.6759 0.080 Uiso d D 1 . . H
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C95 Re1 Se1 . . 92.8(3) ?
C95 Re1 Se2 . . 92.1(2) ?
Se1 Re1 Se2 . . 89.50(3) ?
C95 Re1 Se3 . . 91.0(3) ?
Se1 Re1 Se3 . . 176.09(3) ?
Se2 Re1 Se3 . . 89.90(3) ?
C95 Re1 Se4 . . 91.4(2) ?
Se1 Re1 Se4 . . 90.11(3) ?
Se2 Re1 Se4 . . 176.48(3) ?
Se3 Re1 Se4 . . 90.25(3) ?
C95 Re1 Re2 . 2_566 134.1(3) ?
Se1 Re1 Re2 . 2_566 118.53(3) ?
Se2 Re1 Re2 . 2_566 118.68(3) ?
Se3 Re1 Re2 . 2_566 58.58(2) ?
Se4 Re1 Re2 . 2_566 58.61(2) ?
C95 Re1 Re3 . . 134.7(3) ?
Se1 Re1 Re3 . . 118.18(2) ?
Se2 Re1 Re3 . . 58.66(2) ?
Se3 Re1 Re3 . . 58.38(2) ?
Se4 Re1 Re3 . . 118.64(3) ?
Re2 Re1 Re3 2_566 . 60.037(14) ?
C95 Re1 Re3 . 2_566 135.4(3) ?
Se1 Re1 Re3 . 2_566 58.67(2) ?
Se2 Re1 Re3 . 2_566 118.46(2) ?
Se3 Re1 Re3 . 2_566 118.44(3) ?
Se4 Re1 Re3 . 2_566 58.51(2) ?
Re2 Re1 Re3 2_566 2_566 59.879(13) ?
Re3 Re1 Re3 . 2_566 89.868(15) ?
C95 Re1 Re2 . . 136.0(3) ?
Se1 Re1 Re2 . . 58.35(2) ?
Se2 Re1 Re2 . . 58.53(2) ?
Se3 Re1 Re2 . . 118.20(2) ?
Se4 Re1 Re2 . . 118.44(2) ?
Re2 Re1 Re2 2_566 . 89.863(17) ?
Re3 Re1 Re2 . . 59.831(13) ?
Re3 Re1 Re2 2_566 . 59.943(13) ?
C93 Re2 Se1 . . 92.4(3) ?
C93 Re2 Se2 . . 89.9(4) ?
Se1 Re2 Se2 . . 89.31(3) ?
C93 Re2 Se3 . 2_566 93.9(4) ?
Se1 Re2 Se3 . 2_566 90.00(3) ?
Se2 Re2 Se3 . 2_566 176.18(3) ?
C93 Re2 Se4 . 2_566 91.2(3) ?
Se1 Re2 Se4 . 2_566 176.35(3) ?
Se2 Re2 Se4 . 2_566 90.32(3) ?
Se3 Re2 Se4 2_566 2_566 90.12(3) ?
C93 Re2 Re3 . . 133.2(3) ?
Se1 Re2 Re3 . . 118.33(2) ?
Se2 Re2 Re3 . . 58.64(2) ?
Se3 Re2 Re3 2_566 . 118.60(3) ?
Se4 Re2 Re3 2_566 . 58.56(2) ?
C93 Re2 Re1 . 2_566 135.9(4) ?
Se1 Re2 Re1 . 2_566 118.69(3) ?
Se2 Re2 Re1 . 2_566 118.75(3) ?
Se3 Re2 Re1 2_566 2_566 58.49(2) ?
Se4 Re2 Re1 2_566 2_566 58.48(2) ?
Re3 Re2 Re1 . 2_566 60.133(13) ?
C93 Re2 Re3 . 2_566 136.8(3) ?
Se1 Re2 Re3 . 2_566 58.68(2) ?
Se2 Re2 Re3 . 2_566 118.24(2) ?
Se3 Re2 Re3 2_566 2_566 58.35(2) ?
Se4 Re2 Re3 2_566 2_566 118.49(3) ?
Re3 Re2 Re3 . 2_566 90.005(16) ?
Re1 Re2 Re3 2_566 2_566 60.020(14) ?
C93 Re2 Re1 . . 134.0(4) ?
Se1 Re2 Re1 . . 58.32(2) ?
Se2 Re2 Re1 . . 58.25(2) ?
Se3 Re2 Re1 2_566 . 118.33(3) ?
Se4 Re2 Re1 2_566 . 118.56(3) ?
Re3 Re2 Re1 . . 60.016(14) ?
Re1 Re2 Re1 2_566 . 90.137(17) ?
Re3 Re2 Re1 2_566 . 59.994(14) ?
C94 Re3 Se3 . . 92.8(2) ?
C94 Re3 Se4 . 2_566 90.6(2) ?
Se3 Re3 Se4 . 2_566 176.58(3) ?
C94 Re3 Se2 . . 91.4(2) ?
Se3 Re3 Se2 . . 89.76(3) ?
Se4 Re3 Se2 2_566 . 90.30(3) ?
C94 Re3 Se1 . 2_566 92.8(2) ?
Se3 Re3 Se1 . 2_566 89.89(3) ?
Se4 Re3 Se1 2_566 2_566 89.79(3) ?
Se2 Re3 Se1 . 2_566 175.80(3) ?
C94 Re3 Re2 . . 133.8(2) ?
Se3 Re3 Re2 . . 118.68(3) ?
Se4 Re3 Re2 2_566 . 58.63(2) ?
Se2 Re3 Re2 . . 58.52(2) ?
Se1 Re3 Re2 2_566 . 118.19(2) ?
C94 Re3 Re1 . . 135.3(2) ?
Se3 Re3 Re1 . . 58.54(2) ?
Se4 Re3 Re1 2_566 . 118.77(3) ?
Se2 Re3 Re1 . . 58.27(2) ?
Se1 Re3 Re1 2_566 . 118.18(3) ?
Re2 Re3 Re1 . . 60.153(13) ?
C94 Re3 Re2 . 2_566 136.2(2) ?
Se3 Re3 Re2 . 2_566 58.59(2) ?
Se4 Re3 Re2 2_566 2_566 118.51(3) ?
Se2 Re3 Re2 . 2_566 118.20(3) ?
Se1 Re3 Re2 2_566 2_566 58.25(2) ?
Re2 Re3 Re2 . 2_566 89.995(16) ?
Re1 Re3 Re2 . 2_566 59.943(14) ?
C94 Re3 Re1 . 2_566 134.5(2) ?
Se3 Re3 Re1 . 2_566 118.65(3) ?
Se4 Re3 Re1 2_566 2_566 58.45(2) ?
Se2 Re3 Re1 . 2_566 118.49(3) ?
Se1 Re3 Re1 2_566 2_566 58.21(2) ?
Re2 Re3 Re1 . 2_566 59.988(14) ?
Re1 Re3 Re1 . 2_566 90.132(15) ?
Re2 Re3 Re1 2_566 2_566 60.063(12) ?
Re1 Se1 Re2 . . 63.32(2) ?
Re1 Se1 Re3 . 2_566 63.11(2) ?
Re2 Se1 Re3 . 2_566 63.07(2) ?
Re1 Se2 Re2 . . 63.22(2) ?
Re1 Se2 Re3 . . 63.08(2) ?
Re2 Se2 Re3 . . 62.84(2) ?
Re3 Se3 Re1 . . 63.08(2) ?
Re3 Se3 Re2 . 2_566 63.06(2) ?
Re1 Se3 Re2 . 2_566 62.93(2) ?
Re1 Se4 Re3 . 2_566 63.04(2) ?
Re1 Se4 Re2 . 2_566 62.91(2) ?
Re3 Se4 Re2 2_566 2_566 62.81(2) ?
N9 C93 Re2 . . 174.7(14) y
N10 C94 Re3 . . 178.8(8) y
N11 C95 Re1 . . 179.6(9) y
N2 Mn1 N3 . . 179.7(4) ?
N2 Mn1 N4 . . 90.4(3) ?
N3 Mn1 N4 . . 89.9(4) ?
N2 Mn1 N1 . . 89.4(4) ?
N3 Mn1 N1 . . 90.2(4) ?
N4 Mn1 N1 . . 178.8(4) ?
N2 Mn1 O1 . . 89.6(3) ?
N3 Mn1 O1 . . 90.4(3) ?
N4 Mn1 O1 . . 88.3(3) ?
N1 Mn1 O1 . . 90.5(4) ?
N2 Mn1 O2 . . 89.7(4) ?
N3 Mn1 O2 . . 90.3(4) ?
N4 Mn1 O2 . . 90.3(4) ?
N1 Mn1 O2 . . 90.9(4) ?
O1 Mn1 O2 . . 178.5(4) y
C45 O1 Mn1 . . 126.8(8) y
C45 O1 H1 . . 116.6 ?
Mn1 O1 H1 . . 116.6 ?
C46 O2 Mn1 . . 122.2(11) y
C46 O2 H2 . . 118.9 ?
Mn1 O2 H2 . . 118.9 ?
C37 N1 C34 . . 106.8(9) ?
C37 N1 Mn1 . . 127.3(8) ?
C34 N1 Mn1 . . 125.9(7) ?
C4 N2 C1 . . 105.3(8) ?
C4 N2 Mn1 . . 126.4(7) ?
C1 N2 Mn1 . . 128.3(7) ?
C26 N3 C23 . . 106.1(9) ?
C26 N3 Mn1 . . 126.6(7) ?
C23 N3 Mn1 . . 127.2(8) ?
C15 N4 C12 . . 107.3(8) ?
C15 N4 Mn1 . . 127.1(8) ?
C12 N4 Mn1 . . 125.3(7) ?
N2 C1 C2 . . 111.0(9) ?
N2 C1 C38 . . 124.1(9) ?
C2 C1 C38 . . 124.9(9) ?
C3 C2 C1 . . 106.7(9) ?
C3 C2 H2A . . 126.6 ?
C1 C2 H2A . . 126.6 ?
C2 C3 C4 . . 106.6(10) ?
C2 C3 H3 . . 126.7 ?
C4 C3 H3 . . 126.7 ?
N2 C4 C5 . . 125.9(9) ?
N2 C4 C3 . . 110.2(9) ?
C5 C4 C3 . . 123.7(10) ?
C12 C5 C4 . . 124.5(10) ?
C12 C5 C6 . . 118.2(9) ?
C4 C5 C6 . . 117.2(9) ?
C11 C6 C7 . . 118.4(10) ?
C11 C6 C5 . . 121.4(10) ?
C7 C6 C5 . . 119.9(9) ?
C6 C7 C8 . . 121.7(11) ?
C6 C7 Cl1 . . 120.1(8) ?
C8 C7 Cl1 . . 118.1(10) ?
C9 C8 C7 . . 119.5(12) ?
C9 C8 H8A . . 120.3 ?
C7 C8 H8A . . 120.3 ?
C8 C9 C10 . . 120.0(11) ?
C8 C9 H9A . . 120.0 ?
C10 C9 H9A . . 120.0 ?
C9 C10 C11 . . 118.8(11) ?
C9 C10 H10A . . 120.6 ?
C11 C10 H10A . . 120.6 ?
C6 C11 C10 . . 121.5(11) ?
C6 C11 Cl2 . . 120.4(9) ?
C10 C11 Cl2 . . 118.2(9) ?
N4 C12 C5 . . 125.8(9) ?
N4 C12 C13 . . 108.7(9) ?
C5 C12 C13 . . 125.2(10) ?
C14 C13 C12 . . 106.8(10) ?
C14 C13 H13A . . 126.6 ?
C12 C13 H13A . . 126.6 ?
C13 C14 C15 . . 108.7(10) ?
C13 C14 H14A . . 125.6 ?
C15 C14 H14A . . 125.6 ?
C16 C15 N4 . . 125.2(10) ?
C16 C15 C14 . . 125.9(10) ?
N4 C15 C14 . . 108.3(10) ?
C15 C16 C23 . . 125.7(10) ?
C15 C16 C17 . . 114.9(9) ?
C23 C16 C17 . . 118.5(9) ?
C15 C16 C17A . . 117.8(10) ?
C23 C16 C17A . . 114.4(10) ?
C17 C16 C17A . . 25.3(8) ?
C18 C17 C22 . . 120.0 ?
C18 C17 C16 . . 114.3(11) ?
C22 C17 C16 . . 125.7(11) ?
C19 C18 C17 . . 120.0 ?
C19 C18 Cl3 . . 118.1(11) ?
C17 C18 Cl3 . . 121.9(11) ?
C18 C19 C20 . . 120.0 ?
C18 C19 H19A . . 120.0 ?
C20 C19 H19A . . 120.0 ?
C21 C20 C19 . . 120.0 ?
C21 C20 H20A . . 120.0 ?
C19 C20 H20A . . 120.0 ?
C22 C21 C20 . . 120.0 ?
C22 C21 H21A . . 120.0 ?
C20 C21 H21A . . 120.0 ?
C21 C22 C17 . . 120.0 ?
C21 C22 Cl4 . . 121.2(10) ?
C17 C22 Cl4 . . 118.8(10) ?
C18A C17A C22A . . 120.0 ?
C18A C17A C16 . . 125.6(15) ?
C22A C17A C16 . . 114.3(15) ?
C19A C18A C17A . . 120.0 ?
C19A C18A Cl3A . . 117.9(14) ?
C17A C18A Cl3A . . 122.1(14) ?
C20A C19A C18A . . 120.0 ?
C20A C19A H19B . . 120.0 ?
C18A C19A H19B . . 120.0 ?
C19A C20A C21A . . 120.0 ?
C19A C20A H20B . . 120.0 ?
C21A C20A H20B . . 120.0 ?
C20A C21A C22A . . 120.0 ?
C20A C21A H21B . . 120.0 ?
C22A C21A H21B . . 120.0 ?
C21A C22A C17A . . 120.0 ?
C21A C22A Cl4A . . 117.7(16) ?
C17A C22A Cl4A . . 122.3(16) ?
N3 C23 C16 . . 124.3(10) ?
N3 C23 C24 . . 110.2(10) ?
C16 C23 C24 . . 125.3(10) ?
C25 C24 C23 . . 107.1(10) ?
C25 C24 H24A . . 126.4 ?
C23 C24 H24A . . 126.4 ?
C24 C25 C26 . . 106.9(10) ?
C24 C25 H25 . . 126.5 ?
C26 C25 H25 . . 126.5 ?
N3 C26 C27 . . 126.6(10) ?
N3 C26 C25 . . 109.5(9) ?
C27 C26 C25 . . 123.8(10) ?
C34 C27 C26 . . 122.7(11) ?
C34 C27 C28 . . 119.0(10) ?
C26 C27 C28 . . 118.3(10) ?
C29 C28 C27 . . 124.3(14) ?
C29 C28 C33 . . 115.3(12) ?
C27 C28 C33 . . 120.4(12) ?
C30 C29 C28 . . 123.7(16) ?
C30 C29 Cl5 . . 119.3(13) ?
C28 C29 Cl5 . . 116.9(11) ?
C29 C30 C31 . . 118.9(15) ?
C29 C30 H30A . . 120.6 ?
C31 C30 H30A . . 120.6 ?
C32 C31 C30 . . 121.9(14) ?
C32 C31 H31A . . 119.0 ?
C30 C31 H31A . . 119.0 ?
C33 C32 C31 . . 119.4(17) ?
C33 C32 H32A . . 120.3 ?
C31 C32 H32A . . 120.3 ?
C32 C33 C28 . . 120.5(15) ?
C32 C33 Cl6 . . 121.3(14) ?
C28 C33 Cl6 . . 118.2(9) ?
N1 C34 C27 . . 126.9(10) ?
N1 C34 C35 . . 109.6(10) ?
C27 C34 C35 . . 123.5(11) ?
C36 C35 C34 . . 107.0(11) ?
C36 C35 H35A . . 126.5 ?
C34 C35 H35A . . 126.5 ?
C35 C36 C37 . . 106.5(10) ?
C35 C36 H36A . . 126.8 ?
C37 C36 H36A . . 126.8 ?
N1 C37 C38 . . 126.2(10) ?
N1 C37 C36 . . 110.1(10) ?
C38 C37 C36 . . 123.7(10) ?
C37 C38 C1 . . 123.6(9) ?
C37 C38 C39 . . 119.3(9) ?
C1 C38 C39 . . 116.6(9) ?
C40 C39 C44 . . 115.9(9) ?
C40 C39 C38 . . 122.4(10) ?
C44 C39 C38 . . 121.6(10) ?
C39 C40 C41 . . 122.1(11) ?
C39 C40 Cl8 . . 119.1(8) ?
C41 C40 Cl8 . . 118.8(9) ?
C42 C41 C40 . . 119.2(12) ?
C42 C41 H41A . . 120.4 ?
C40 C41 H41A . . 120.4 ?
C41 C42 C43 . . 121.3(11) ?
C41 C42 H42A . . 119.3 ?
C43 C42 H42A . . 119.3 ?
C44 C43 C42 . . 117.9(12) ?
C44 C43 H43A . . 121.1 ?
C42 C43 H43A . . 121.1 ?
C43 C44 C39 . . 123.5(12) ?
C43 C44 Cl7 . . 118.6(11) ?
C39 C44 Cl7 . . 117.9(9) ?
O1 C45 H45A . . 109.5 ?
O1 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
O1 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
O2 C46 H46A . . 109.5 ?
O2 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
O2 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
N6 Mn2 N6 . 2_667 180.000(2) ?
N6 Mn2 N5 . . 90.3(3) ?
N6 Mn2 N5 2_667 . 89.7(3) ?
N6 Mn2 N5 . 2_667 89.7(3) ?
N6 Mn2 N5 2_667 2_667 90.3(3) ?
N5 Mn2 N5 . 2_667 180.000(2) ?
N6 Mn2 O3 . . 92.0(3) ?
N6 Mn2 O3 2_667 . 88.0(3) ?
N5 Mn2 O3 . . 89.2(4) ?
N5 Mn2 O3 2_667 . 90.8(4) ?
N6 Mn2 O3 . 2_667 88.0(3) ?
N6 Mn2 O3 2_667 2_667 92.0(3) ?
N5 Mn2 O3 . 2_667 90.8(4) ?
N5 Mn2 O3 2_667 2_667 89.2(4) ?
O3 Mn2 O3 . 2_667 180.00 y
C69 O3 Mn2 . . 130.1(8) y
C69 O3 H3A . . 115.0 ?
Mn2 O3 H3A . . 115.0 ?
C50 N5 C47 . . 106.1(7) ?
C50 N5 Mn2 . . 127.0(6) ?
C47 N5 Mn2 . . 126.8(6) ?
C61 N6 C58 . . 106.2(7) ?
C61 N6 Mn2 . . 127.7(6) ?
C58 N6 Mn2 . . 126.0(6) ?
C62 C47 N5 2_667 . 126.1(8) ?
C62 C47 C48 2_667 . 124.3(8) ?
N5 C47 C48 . . 109.7(8) ?
C49 C48 C47 . . 106.9(8) ?
C49 C48 H48A . . 126.5 ?
C47 C48 H48A . . 126.5 ?
C48 C49 C50 . . 107.7(9) ?
C48 C49 H49A . . 126.1 ?
C50 C49 H49A . . 126.1 ?
N5 C50 C51 . . 125.9(8) ?
N5 C50 C49 . . 109.6(8) ?
C51 C50 C49 . . 124.5(9) ?
C58 C51 C50 . . 124.0(8) ?
C58 C51 C52 . . 119.1(8) ?
C50 C51 C52 . . 116.9(8) ?
C53 C52 C57 . . 117.6(10) ?
C53 C52 C51 . . 121.7(10) ?
C57 C52 C51 . . 120.7(10) ?
C52 C53 C54 . . 120.5(12) ?
C52 C53 Cl9 . . 120.1(8) ?
C54 C53 Cl9 . . 119.4(10) ?
C55 C54 C53 . . 121.1(13) ?
C55 C54 H54A . . 119.4 ?
C53 C54 H54A . . 119.4 ?
C54 C55 C56 . . 119.6(12) ?
C54 C55 H55A . . 120.2 ?
C56 C55 H55A . . 120.2 ?
C57 C56 C55 . . 118.7(13) ?
C57 C56 H56A . . 120.6 ?
C55 C56 H56A . . 120.6 ?
C52 C57 C56 . . 122.3(12) ?
C52 C57 Cl10 . . 119.5(8) ?
C56 C57 Cl10 . . 118.2(10) ?
C51 C58 N6 . . 126.7(8) ?
C51 C58 C59 . . 124.6(9) ?
N6 C58 C59 . . 108.7(8) ?
C60 C59 C58 . . 108.3(8) ?
C60 C59 H59A . . 125.8 ?
C58 C59 H59A . . 125.8 ?
C59 C60 C61 . . 106.4(8) ?
C59 C60 H60A . . 126.8 ?
C61 C60 H60A . . 126.8 ?
N6 C61 C62 . . 125.7(8) ?
N6 C61 C60 . . 110.4(8) ?
C62 C61 C60 . . 124.0(8) ?
C47 C62 C61 2_667 . 123.9(8) ?
C47 C62 C63 2_667 . 118.4(8) ?
C61 C62 C63 . . 117.7(8) ?
C64 C63 C68 . . 116.0(9) ?
C64 C63 C62 . . 121.8(9) ?
C68 C63 C62 . . 122.1(10) ?
C63 C64 C65 . . 123.4(10) ?
C63 C64 Cl11 . . 119.6(7) ?
C65 C64 Cl11 . . 117.0(9) ?
C64 C65 C66 . . 116.6(12) ?
C64 C65 H65A . . 121.7 ?
C66 C65 H65A . . 121.7 ?
C67 C66 C65 . . 121.6(10) ?
C67 C66 H66A . . 119.2 ?
C65 C66 H66A . . 119.2 ?
C66 C67 C68 . . 118.6(12) ?
C66 C67 H67A . . 120.7 ?
C68 C67 H67A . . 120.7 ?
C67 C68 C63 . . 123.6(12) ?
C67 C68 Cl12 . . 118.6(9) ?
C63 C68 Cl12 . . 117.6(8) ?
O3 C69 H69A . . 109.5 ?
O3 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
O3 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
N8 Mn3 N8 2_676 . 180.00 y
N8 Mn3 N7 2_676 2_676 89.9(3) ?
N8 Mn3 N7 . 2_676 90.1(3) ?
N8 Mn3 N7 2_676 . 90.1(3) ?
N8 Mn3 N7 . . 89.9(3) ?
N7 Mn3 N7 2_676 . 180.000(2) ?
N8 Mn3 O4 2_676 2_676 87.0(3) ?
N8 Mn3 O4 . 2_676 93.0(3) ?
N7 Mn3 O4 2_676 2_676 89.0(3) ?
N7 Mn3 O4 . 2_676 91.0(3) ?
N8 Mn3 O4 2_676 . 93.0(3) ?
N8 Mn3 O4 . . 87.0(3) ?
N7 Mn3 O4 2_676 . 91.0(3) ?
N7 Mn3 O4 . . 89.0(3) ?
O4 Mn3 O4 2_676 . 180.00 y
C92 O4 Mn3 . . 125.0(7) y
C92 O4 H4 . . 117.5 ?
Mn3 O4 H4 . . 117.5 ?
C70 N7 C73 . . 106.5(7) ?
C70 N7 Mn3 . . 126.5(6) ?
C73 N7 Mn3 . . 127.0(6) ?
C81 N8 C84 . . 105.2(7) ?
C81 N8 Mn3 . . 127.5(6) ?
C84 N8 Mn3 . . 127.2(6) ?
N7 C70 C85 . 2_676 126.7(8) ?
N7 C70 C71 . . 109.4(8) ?
C85 C70 C71 2_676 . 123.8(8) ?
C72 C71 C70 . . 108.0(8) ?
C72 C71 H71A . . 126.0 ?
C70 C71 H71A . . 126.0 ?
C71 C72 C73 . . 106.4(8) ?
C71 C72 H72A . . 126.8 ?
C73 C72 H72A . . 126.8 ?
N7 C73 C74 . . 126.1(8) ?
N7 C73 C72 . . 109.7(8) ?
C74 C73 C72 . . 124.2(8) ?
C73 C74 C81 . . 123.7(8) ?
C73 C74 C75 . . 117.1(8) ?
C81 C74 C75 . . 119.1(8) ?
C76 C75 C80 . . 116.6(8) ?
C76 C75 C74 . . 122.3(9) ?
C80 C75 C74 . . 121.1(9) ?
C75 C76 C77 . . 123.7(10) ?
C75 C76 Cl13 . . 119.3(7) ?
C77 C76 Cl13 . . 117.0(8) ?
C78 C77 C76 . . 117.8(10) ?
C78 C77 H77A . . 121.1 ?
C76 C77 H77A . . 121.1 ?
C79 C78 C77 . . 120.4(9) ?
C79 C78 H78A . . 119.8 ?
C77 C78 H78A . . 119.8 ?
C78 C79 C80 . . 121.1(11) ?
C78 C79 H79A . . 119.4 ?
C80 C79 H79A . . 119.4 ?
C79 C80 C75 . . 120.3(10) ?
C79 C80 Cl14 . . 120.4(9) ?
C75 C80 Cl14 . . 119.2(7) ?
N8 C81 C74 . . 125.7(8) ?
N8 C81 C82 . . 110.6(8) ?
C74 C81 C82 . . 123.7(8) ?
C83 C82 C81 . . 107.9(8) ?
C83 C82 H82A . . 126.1 ?
C81 C82 H82A . . 126.1 ?
C82 C83 C84 . . 105.9(8) ?
C82 C83 H83A . . 127.0 ?
C84 C83 H83A . . 127.0 ?
C85 C84 N8 . . 125.6(8) ?
C85 C84 C83 . . 124.1(8) ?
N8 C84 C83 . . 110.4(8) ?
C84 C85 C70 . 2_676 123.9(8) ?
C84 C85 C86 . . 118.9(8) ?
C70 C85 C86 2_676 . 117.1(8) ?
C91 C86 C87 . . 117.5(9) ?
C91 C86 C85 . . 121.1(10) ?
C87 C86 C85 . . 121.4(9) ?
C88 C87 C86 . . 120.9(11) ?
C88 C87 Cl15 . . 120.1(10) ?
C86 C87 Cl15 . . 118.9(7) ?
C87 C88 C89 . . 119.6(12) ?
C87 C88 H88A . . 120.2 ?
C89 C88 H88A . . 120.2 ?
C90 C89 C88 . . 122.3(11) ?
C90 C89 H89A . . 118.9 ?
C88 C89 H89A . . 118.9 ?
C89 C90 C91 . . 118.9(11) ?
C89 C90 H90A . . 120.6 ?
C91 C90 H90A . . 120.6 ?
C86 C91 C90 . . 120.8(11) ?
C86 C91 Cl16 . . 119.7(8) ?
C90 C91 Cl16 . . 119.5(9) ?
O4 C92 H92A . . 109.5 ?
O4 C92 H92B . . 109.5 ?
H92A C92 H92B . . 109.5 ?
O4 C92 H92C . . 109.5 ?
H92A C92 H92C . . 109.5 ?
H92B C92 H92C . . 109.5 ?
H1WA O1W H1WB . . 100.8 ?
H2WA O2W H2WB . . 119.2 ?
H3WA O3W H3WB . . 136.7 ?
H4WA O4W H4WB . . 134.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 C95 . 2.111(9) y
Re1 Se1 . 2.5133(10) ?
Re1 Se2 . 2.5137(10) ?
Re1 Se3 . 2.5210(10) ?
Re1 Se4 . 2.5215(10) ?
Re1 Re2 2_566 2.6332(5) ?
Re1 Re3 . 2.6353(5) ?
Re1 Re3 2_566 2.6371(5) ?
Re1 Re2 . 2.6389(5) ?
Re2 C93 . 2.134(10) y
Re2 Se1 . 2.5141(9) ?
Re2 Se2 . 2.5211(9) ?
Re2 Se3 2_566 2.5234(9) ?
Re2 Se4 2_566 2.5249(9) ?
Re2 Re3 . 2.6303(5) ?
Re2 Re1 2_566 2.6332(5) ?
Re2 Re3 2_566 2.6357(5) ?
Re3 C94 . 2.106(9) y
Re3 Se3 . 2.5167(9) ?
Re3 Se4 2_566 2.5229(9) ?
Re3 Se2 . 2.5243(10) ?
Re3 Se1 2_566 2.5256(10) ?
Re3 Re2 2_566 2.6357(5) ?
Re3 Re1 2_566 2.6370(5) ?
Se1 Re3 2_566 2.5256(10) ?
Se3 Re2 2_566 2.5234(9) ?
Se4 Re3 2_566 2.5229(9) ?
Se4 Re2 2_566 2.5249(9) ?
N9 C93 . 1.118(14) 9
N10 C94 . 1.161(12) 9
N11 C95 . 1.150(13) 9
Mn1 N2 . 1.999(8) y
Mn1 N3 . 2.006(9) y
Mn1 N4 . 2.008(8) y
Mn1 N1 . 2.016(9) y
Mn1 O1 . 2.184(8) y
Mn1 O2 . 2.249(11) y
Cl1 C7 . 1.734(12) ?
Cl2 C11 . 1.726(12) ?
Cl5 C29 . 1.741(18) ?
Cl6 C33 . 1.711(16) ?
Cl7 C44 . 1.745(13) ?
Cl8 C40 . 1.727(11) ?
O1 C45 . 1.432(13) y
O1 H1 . 0.8400 ?
O2 C46 . 1.433(13) y
O2 H2 . 0.8400 ?
N1 C37 . 1.359(13) ?
N1 C34 . 1.366(14) ?
N2 C4 . 1.367(13) ?
N2 C1 . 1.382(12) ?
N3 C26 . 1.350(14) ?
N3 C23 . 1.382(12) ?
N4 C15 . 1.380(13) ?
N4 C12 . 1.380(13) ?
C1 C2 . 1.405(15) ?
C1 C38 . 1.416(15) ?
C2 C3 . 1.371(15) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.433(14) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.384(14) ?
C5 C12 . 1.384(14) ?
C5 C6 . 1.518(14) ?
C6 C11 . 1.378(15) ?
C6 C7 . 1.380(16) ?
C7 C8 . 1.399(15) ?
C8 C9 . 1.385(18) ?
C8 H8A . 0.9500 ?
C9 C10 . 1.40(2) ?
C9 H9A . 0.9500 ?
C10 C11 . 1.414(17) ?
C10 H10A . 0.9500 ?
C12 C13 . 1.445(14) ?
C13 C14 . 1.345(16) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.429(16) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.369(16) ?
C16 C23 . 1.407(16) ?
C16 C17 . 1.536(14) ?
C16 C17A . 1.536(14) ?
Cl3 C18 . 1.703(8) ?
Cl4 C22 . 1.703(8) ?
C17 C18 . 1.3900 ?
C17 C22 . 1.3900 ?
C18 C19 . 1.3900 ?
C19 C20 . 1.3900 ?
C19 H19A . 0.9500 ?
C20 C21 . 1.3900 ?
C20 H20A . 0.9500 ?
C21 C22 . 1.3900 ?
C21 H21A . 0.9500 ?
Cl3A C18A . 1.703(8) ?
Cl4A C22A . 1.703(8) ?
C17A C18A . 1.3900 ?
C17A C22A . 1.3900 ?
C18A C19A . 1.3900 ?
C19A C20A . 1.3900 ?
C19A H19B . 0.9500 ?
C20A C21A . 1.3900 ?
C20A H20B . 0.9500 ?
C21A C22A . 1.3900 ?
C21A H21B . 0.9500 ?
C23 C24 . 1.410(16) ?
C24 C25 . 1.346(16) ?
C24 H24A . 0.9500 ?
C25 C26 . 1.447(14) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.419(14) ?
C27 C34 . 1.392(16) ?
C27 C28 . 1.473(17) ?
C28 C29 . 1.398(19) ?
C28 C33 . 1.48(2) ?
C29 C30 . 1.344(18) ?
C30 C31 . 1.39(2) ?
C30 H30A . 0.9500 ?
C31 C32 . 1.38(2) ?
C31 H31A . 0.9500 ?
C32 C33 . 1.361(17) ?
C32 H32A . 0.9500 ?
C34 C35 . 1.432(15) ?
C35 C36 . 1.362(17) ?
C35 H35A . 0.9500 ?
C36 C37 . 1.431(16) ?
C36 H36A . 0.9500 ?
C37 C38 . 1.399(15) ?
C38 C39 . 1.499(13) ?
C39 C40 . 1.385(15) ?
C39 C44 . 1.402(16) ?
C40 C41 . 1.399(14) ?
C41 C42 . 1.356(18) ?
C41 H41A . 0.9500 ?
C42 C43 . 1.40(2) ?
C42 H42A . 0.9500 ?
C43 C44 . 1.368(17) ?
C43 H43A . 0.9500 ?
C45 H45A . 0.9800 ?
C45 H45B . 0.9800 ?
C45 H45C . 0.9800 ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
Mn2 N6 . 2.006(8) y
Mn2 N6 2_667 2.006(8) ?
Mn2 N5 . 2.013(7) y
Mn2 N5 2_667 2.013(7) ?
Mn2 O3 . 2.240(9) y
Mn2 O3 2_667 2.240(9) ?
Cl9 C53 . 1.720(13) ?
Cl10 C57 . 1.746(13) ?
Cl11 C64 . 1.738(11) ?
Cl12 C68 . 1.761(13) ?
O3 C69 . 1.376(15) y
O3 H3A . 0.8400 ?
N5 C50 . 1.361(12) ?
N5 C47 . 1.383(11) ?
N6 C61 . 1.362(11) ?
N6 C58 . 1.391(11) ?
C47 C62 2_667 1.383(12) ?
C47 C48 . 1.426(13) ?
C48 C49 . 1.341(14) ?
C48 H48A . 0.9500 ?
C49 C50 . 1.432(12) ?
C49 H49A . 0.9500 ?
C50 C51 . 1.403(13) ?
C51 C58 . 1.371(13) ?
C51 C52 . 1.503(13) ?
C52 C53 . 1.381(16) ?
C52 C57 . 1.387(16) ?
C53 C54 . 1.396(16) ?
C54 C55 . 1.36(2) ?
C54 H54A . 0.9500 ?
C55 C56 . 1.40(2) ?
C55 H55A . 0.9500 ?
C56 C57 . 1.387(16) ?
C56 H56A . 0.9500 ?
C58 C59 . 1.443(12) ?
C59 C60 . 1.337(14) ?
C59 H59A . 0.9500 ?
C60 C61 . 1.452(12) ?
C60 H60A . 0.9500 ?
C61 C62 . 1.405(12) ?
C62 C47 2_667 1.383(12) ?
C62 C63 . 1.503(12) ?
C63 C64 . 1.373(15) ?
C63 C68 . 1.398(14) ?
C64 C65 . 1.391(14) ?
C65 C66 . 1.422(19) ?
C65 H65A . 0.9500 ?
C66 C67 . 1.36(2) ?
C66 H66A . 0.9500 ?
C67 C68 . 1.363(15) ?
C67 H67A . 0.9500 ?
C69 H69A . 0.9800 ?
C69 H69B . 0.9800 ?
C69 H69C . 0.9800 ?
Mn3 N8 2_676 2.006(7) ?
Mn3 N8 . 2.006(7) y
Mn3 N7 2_676 2.011(7) ?
Mn3 N7 . 2.011(7) y
Mn3 O4 2_676 2.258(7) ?
Mn3 O4 . 2.258(7) y
Cl13 C76 . 1.755(11) ?
Cl14 C80 . 1.734(11) ?
Cl15 C87 . 1.720(12) ?
Cl16 C91 . 1.719(13) ?
O4 C92 . 1.412(13) y
O4 H4 . 0.8400 ?
N7 C70 . 1.368(11) ?
N7 C73 . 1.372(11) ?
N8 C81 . 1.373(11) ?
N8 C84 . 1.384(11) ?
C70 C85 2_676 1.398(12) ?
C70 C71 . 1.434(12) ?
C71 C72 . 1.345(13) ?
C71 H71A . 0.9500 ?
C72 C73 . 1.445(12) ?
C72 H72A . 0.9500 ?
C73 C74 . 1.399(13) ?
C74 C81 . 1.401(13) ?
C74 C75 . 1.491(12) ?
C75 C76 . 1.354(14) ?
C75 C80 . 1.414(15) ?
C76 C77 . 1.411(13) ?
C77 C78 . 1.367(16) ?
C77 H77A . 0.9500 ?
C78 C79 . 1.364(15) ?
C78 H78A . 0.9500 ?
C79 C80 . 1.382(12) ?
C79 H79A . 0.9500 ?
C81 C82 . 1.423(13) ?
C82 C83 . 1.357(14) ?
C82 H82A . 0.9500 ?
C83 C84 . 1.444(12) ?
C83 H83A . 0.9500 ?
C84 C85 . 1.382(12) ?
C85 C70 2_676 1.398(12) ?
C85 C86 . 1.495(12) ?
C86 C91 . 1.388(15) ?
C86 C87 . 1.417(15) ?
C87 C88 . 1.367(15) ?
C88 C89 . 1.37(2) ?
C88 H88A . 0.9500 ?
C89 C90 . 1.344(19) ?
C89 H89A . 0.9500 ?
C90 C91 . 1.415(14) ?
C90 H90A . 0.9500 ?
C92 H92A . 0.9800 ?
C92 H92B . 0.9800 ?
C92 H92C . 0.9800 ?
O1W H1WA . 0.8401 ?
O1W H1WB . 0.8400 ?
O2W H2WA . 0.8401 ?
O2W H2WB . 0.8400 ?
O3W H3WA . 0.8401 ?
O3W H3WB . 0.8401 ?
O4W H4WA . 0.8400 ?
O4W H4WB . 0.8402 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O1W . 0.84 1.94 2.582(11) 132
O2 H2 O2W . 0.84 2.09 2.864(17) 154
O3 H3A O3W . 0.84 1.87 2.682(15) 164
O4 H4 O4W . 0.84 2.04 2.688(14) 133
O1W H1WA N10 2_576 0.84 1.91 2.753(9) 180
O1W H1WB Cl12 1_565 0.84 2.55 3.392(3) 180
O2W H2WA Cl2 . 0.84 2.86 3.670(4) 163
O3W H3WA Cl10 2_667 0.84 2.80 3.636(4) 179
O3W H3WB Cl11 2_667 0.84 2.74 3.581(3) 179
O4W H4WA Cl16 . 0.84 2.68 3.518(3) 179
O4W H4WB Cl13 . 0.84 2.92 3.764(3) 179
