#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341145.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_4341145
loop_
_publ_author_name
'Samsonenko, Denis G.'
'Paulsen, Carley'
'Lhotel, Elsa'
'Mironov, Vladimir S.'
'Vostrikova, Kira E.'
_publ_section_title
;
 [Mn(III)(Schiff Base)]3[Re(IV)(CN)7], Highly Anisotropic 3D Coordination
 Framework: Synthesis, Crystal Structure, Magnetic Investigations, and
 Theoretical Analysis.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10217
_journal_page_last               10231
_journal_paper_doi               10.1021/ic501247x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_structural     '(Mn (C12 H18 N2 O2))3 (Re (C N)7)'
_chemical_formula_sum            'C43 H54 Mn3 N13 O6 Re'
_chemical_formula_weight         1200.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.570(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6492(3)
_cell_length_b                   21.8027(5)
_cell_length_c                   41.839(1)
_cell_measurement_reflns_used    28877
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      1.73
_cell_volume                     9704.5(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker X8Apex'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.309
_exptl_absorpt_correction_T_max  0.8520
_exptl_absorpt_correction_T_min  0.5297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.925
_refine_diff_density_min         -3.252
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         28877
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0090P)²+66.2500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                22524
_reflns_number_total             28877
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic501247x_si_002.cif
_cod_data_source_block           kv061
_cod_depositor_comments          'Adding full bibliography for 4341145.cif.'
_cod_database_code               4341145
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Re1 Re 0.383547(15) 0.270849(9) 0.369500(4) 0.01063(4) Uani 1 1 d .
C11 C 0.4027(4) 0.3649(2) 0.36693(11) 0.0141(8) Uani 1 1 d U
N11 N 0.4116(4) 0.4193(2) 0.36594(11) 0.0205(8) Uani 1 1 d U
C12 C 0.3841(4) 0.2670(2) 0.31929(12) 0.0173(9) Uani 1 1 d .
N12 N 0.3880(4) 0.2665(2) 0.29185(11) 0.0256(10) Uani 1 1 d .
C13 C 0.5667(4) 0.2499(2) 0.35623(12) 0.0139(9) Uani 1 1 d .
N13 N 0.6672(4) 0.2375(2) 0.34962(10) 0.0184(8) Uani 1 1 d .
C14 C 0.5045(4) 0.2686(2) 0.41088(11) 0.0173(9) Uani 1 1 d .
N14 N 0.5711(4) 0.2659(2) 0.43322(10) 0.0223(9) Uani 1 1 d .
C15 C 0.3528(4) 0.1746(2) 0.37596(12) 0.0167(7) Uani 1 1 d U
N15 N 0.3430(4) 0.1248(2) 0.38092(11) 0.0197(7) Uani 1 1 d U
C16 C 0.2716(5) 0.2859(2) 0.40889(12) 0.0194(10) Uani 1 1 d .
N16 N 0.2104(4) 0.2937(3) 0.43061(11) 0.0318(12) Uani 1 1 d .
C17 C 0.1960(4) 0.2816(2) 0.35155(11) 0.0138(9) Uani 1 1 d .
N17 N 0.0930(4) 0.2872(2) 0.34254(10) 0.0186(9) Uani 1 1 d .
Re2 Re 0.355049(15) -0.230026(9) 0.382388(4) 0.01061(4) Uani 1 1 d .
C21 C 0.3913(5) -0.1376(2) 0.39261(14) 0.0210(10) Uani 1 1 d U
N21 N 0.4155(4) -0.0863(2) 0.39847(12) 0.0252(9) Uani 1 1 d U
C22 C 0.1705(4) -0.2139(2) 0.39663(12) 0.0144(9) Uani 1 1 d .
N22 N 0.0689(4) -0.2035(2) 0.40325(10) 0.0183(8) Uani 1 1 d .
C23 C 0.2394(4) -0.2112(2) 0.34129(12) 0.0153(9) Uani 1 1 d .
N23 N 0.1748(4) -0.2047(2) 0.31880(10) 0.0223(9) Uani 1 1 d .
C24 C 0.3240(4) -0.3243(2) 0.37115(11) 0.0120(8) Uani 1 1 d U
N24 N 0.3134(4) -0.3738(2) 0.36403(11) 0.0213(8) Uani 1 1 d U
C25 C 0.3479(4) -0.2560(2) 0.43054(13) 0.0184(10) Uani 1 1 d .
N25 N 0.3452(4) -0.2722(3) 0.45681(11) 0.0302(11) Uani 1 1 d .
C26 C 0.5414(4) -0.2481(2) 0.39903(12) 0.0150(9) Uani 1 1 d .
N26 N 0.6449(4) -0.2560(2) 0.40736(11) 0.0194(9) Uani 1 1 d .
C27 C 0.4719(4) -0.2256(3) 0.34330(12) 0.0205(10) Uani 1 1 d .
N27 N 0.5359(4) -0.2255(3) 0.32190(11) 0.0322(12) Uani 1 1 d .
Mn1 Mn 0.35975(7) 0.52155(3) 0.363676(19) 0.01585(15) Uani 1 1 d .
O101 O 0.2178(3) 0.49983(16) 0.33661(9) 0.0193(7) Uani 1 1 d .
C101 C 0.0475(6) 0.4393(3) 0.31767(15) 0.0319(14) Uani 1 1 d .
H10A H 0.0818 0.4525 0.2974 0.048 Uiso 1 1 calc R
H10B H -0.0393 0.4538 0.3187 0.048 Uiso 1 1 calc R
H10C H 0.0490 0.3944 0.3189 0.048 Uiso 1 1 calc R
C102 C 0.1255(5) 0.4655(2) 0.34511(13) 0.0208(10) Uani 1 1 d .
C103 C 0.0954(5) 0.4536(3) 0.37587(14) 0.0255(12) Uani 1 1 d .
H103 H 0.0269 0.4266 0.3789 0.031 Uiso 1 1 calc R
C104 C 0.1574(5) 0.4781(2) 0.40359(13) 0.0219(11) Uani 1 1 d .
C105 C 0.0977(6) 0.4662(3) 0.43522(15) 0.0384(16) Uani 1 1 d .
H10D H 0.0816 0.5053 0.4458 0.058 Uiso 1 1 calc R
H10E H 0.1547 0.4413 0.4489 0.058 Uiso 1 1 calc R
H10F H 0.0182 0.4442 0.4314 0.058 Uiso 1 1 calc R
N101 N 0.2610(4) 0.5101(2) 0.40241(11) 0.0194(9) Uani 1 1 d .
C106 C 0.3242(5) 0.5386(3) 0.43027(14) 0.0322(14) Uani 1 1 d .
H10G H 0.2953 0.5197 0.4501 0.039 Uiso 1 1 calc R
H10H H 0.3046 0.5830 0.4308 0.039 Uiso 1 1 calc R
C107 C 0.4640(5) 0.5292(3) 0.42789(14) 0.0312(13) Uani 1 1 d .
H10I H 0.5107 0.5564 0.4432 0.037 Uiso 1 1 calc R
H10J H 0.4865 0.4862 0.4330 0.037 Uiso 1 1 calc R
N102 N 0.4958(4) 0.5436(2) 0.39530(11) 0.0201(9) Uani 1 1 d .
C108 C 0.6950(6) 0.5890(3) 0.41529(17) 0.0402(17) Uani 1 1 d .
H10K H 0.7119 0.5541 0.4296 0.060 Uiso 1 1 calc R
H10L H 0.6596 0.6228 0.4274 0.060 Uiso 1 1 calc R
H10M H 0.7736 0.6024 0.4061 0.060 Uiso 1 1 calc R
C109 C 0.6029(5) 0.5701(2) 0.38882(15) 0.0249(12) Uani 1 1 d .
C110 C 0.6363(6) 0.5815(3) 0.35711(16) 0.0323(14) Uani 1 1 d .
H110 H 0.7127 0.6031 0.3546 0.039 Uiso 1 1 calc R
C111 C 0.5707(5) 0.5649(3) 0.32966(15) 0.0258(12) Uani 1 1 d .
C112 C 0.6216(7) 0.5781(4) 0.29730(17) 0.048(2) Uani 1 1 d .
H11A H 0.6250 0.5399 0.2850 0.072 Uiso 1 1 calc R
H11B H 0.7063 0.5954 0.3001 0.072 Uiso 1 1 calc R
H11C H 0.5664 0.6075 0.2858 0.072 Uiso 1 1 calc R
O102 O 0.4642(3) 0.53596(18) 0.32841(9) 0.0240(8) Uani 1 1 d .
Mn2 Mn 0.37387(7) 0.28178(4) 0.236763(19) 0.01743(15) Uani 1 1 d .
O201 O 0.5470(3) 0.26306(18) 0.23356(9) 0.0223(8) Uani 1 1 d .
C201 C 0.7390(5) 0.2124(3) 0.24610(15) 0.0323(14) Uani 1 1 d .
H20A H 0.7679 0.2550 0.2453 0.048 Uiso 1 1 calc R
H20B H 0.7814 0.1881 0.2301 0.048 Uiso 1 1 calc R
H20C H 0.7587 0.1955 0.2674 0.048 Uiso 1 1 calc R
C202 C 0.5999(5) 0.2102(3) 0.23921(13) 0.0228(11) Uani 1 1 d .
C203 C 0.5362(6) 0.1559(3) 0.23889(15) 0.0294(13) Uani 1 1 d .
H203 H 0.5844 0.1197 0.2426 0.035 Uiso 1 1 calc R
C204 C 0.4023(6) 0.1483(3) 0.23342(14) 0.0294(13) Uani 1 1 d .
C205 C 0.3529(8) 0.0826(3) 0.2304(2) 0.050(2) Uani 1 1 d .
H20D H 0.3007 0.0786 0.2107 0.075 Uiso 1 1 calc R
H20E H 0.3025 0.0731 0.2488 0.075 Uiso 1 1 calc R
H20F H 0.4239 0.0541 0.2299 0.075 Uiso 1 1 calc R
N201 N 0.3270(4) 0.1953(2) 0.23186(11) 0.0233(9) Uani 1 1 d .
C206 C 0.1887(6) 0.1883(3) 0.22575(15) 0.0328(14) Uani 1 1 d .
H20G H 0.1615 0.1470 0.2324 0.039 Uiso 1 1 calc R
H20H H 0.1669 0.1933 0.2026 0.039 Uiso 1 1 calc R
C207 C 0.1241(5) 0.2366(3) 0.24455(15) 0.0333(14) Uani 1 1 d .
H20I H 0.0359 0.2412 0.2364 0.040 Uiso 1 1 calc R
H20J H 0.1236 0.2245 0.2674 0.040 Uiso 1 1 calc R
N202 N 0.1921(4) 0.2951(2) 0.24131(11) 0.0236(10) Uani 1 1 d .
C208 C -0.0032(5) 0.3520(4) 0.24741(16) 0.0368(16) Uani 1 1 d .
H20K H -0.0471 0.3332 0.2288 0.055 Uiso 1 1 calc R
H20L H -0.0283 0.3951 0.2490 0.055 Uiso 1 1 calc R
H20M H -0.0253 0.3301 0.2668 0.055 Uiso 1 1 calc R
C209 C 0.1373(5) 0.3482(3) 0.24369(13) 0.0263(12) Uani 1 1 d .
C210 C 0.2048(6) 0.4045(3) 0.24398(14) 0.0291(13) Uani 1 1 d .
H210 H 0.1566 0.4411 0.2441 0.035 Uiso 1 1 calc R
C211 C 0.3331(5) 0.4107(3) 0.24417(13) 0.0234(11) Uani 1 1 d .
C212 C 0.3944(6) 0.4718(3) 0.24902(17) 0.0354(15) Uani 1 1 d .
H21A H 0.4858 0.4672 0.2485 0.053 Uiso 1 1 calc R
H21B H 0.3727 0.4885 0.2698 0.053 Uiso 1 1 calc R
H21C H 0.3649 0.4998 0.2320 0.053 Uiso 1 1 calc R
O202 O 0.4109(3) 0.36618(17) 0.24152(10) 0.0228(8) Uani 1 1 d .
Mn3 Mn 0.87593(6) 0.26353(4) 0.344908(17) 0.01391(14) Uani 1 1 d .
O301 O 0.8237(3) 0.31419(16) 0.30957(8) 0.0168(7) Uani 1 1 d .
C301 C 0.6895(5) 0.3811(3) 0.27914(14) 0.0276(12) Uani 1 1 d .
H30A H 0.7227 0.3558 0.2621 0.041 Uiso 1 1 calc R
H30B H 0.7115 0.4241 0.2756 0.041 Uiso 1 1 calc R
H30C H 0.5978 0.3769 0.2790 0.041 Uiso 1 1 calc R
C302 C 0.7453(4) 0.3605(2) 0.31086(13) 0.0188(10) Uani 1 1 d .
C303 C 0.7137(5) 0.3891(2) 0.33848(13) 0.0199(10) Uani 1 1 d .
H303 H 0.6519 0.4205 0.3367 0.024 Uiso 1 1 calc R
C304 C 0.7652(4) 0.3759(2) 0.36962(13) 0.0184(10) Uani 1 1 d .
C305 C 0.7265(6) 0.4174(3) 0.39639(15) 0.0285(13) Uani 1 1 d .
H30D H 0.6868 0.3929 0.4128 0.043 Uiso 1 1 calc R
H30E H 0.6667 0.4481 0.3879 0.043 Uiso 1 1 calc R
H30F H 0.8008 0.4381 0.4059 0.043 Uiso 1 1 calc R
N301 N 0.8427(4) 0.33043(19) 0.37540(10) 0.0160(8) Uani 1 1 d .
C306 C 0.9018(5) 0.3183(2) 0.40733(13) 0.0217(11) Uani 1 1 d .
H30G H 0.8568 0.3408 0.4239 0.026 Uiso 1 1 calc R
H30H H 0.9905 0.3321 0.4082 0.026 Uiso 1 1 calc R
C307 C 0.8951(5) 0.2500(2) 0.41322(13) 0.0209(11) Uani 1 1 d .
H30I H 0.9534 0.2385 0.4313 0.025 Uiso 1 1 calc R
H30J H 0.8088 0.2384 0.4187 0.025 Uiso 1 1 calc R
N302 N 0.9300(4) 0.21777(18) 0.38399(10) 0.0157(8) Uani 1 1 d .
C308 C 1.0594(6) 0.1452(3) 0.41558(15) 0.0325(14) Uani 1 1 d .
H30K H 1.1038 0.1787 0.4269 0.049 Uiso 1 1 calc R
H30L H 1.1192 0.1124 0.4111 0.049 Uiso 1 1 calc R
H30M H 0.9939 0.1290 0.4290 0.049 Uiso 1 1 calc R
C309 C 1.0001(5) 0.1689(2) 0.38453(13) 0.0201(10) Uani 1 1 d .
C310 C 1.0238(5) 0.1352(2) 0.35638(15) 0.0258(12) Uani 1 1 d .
H310 H 1.0792 0.1012 0.3586 0.031 Uiso 1 1 calc R
C311 C 0.9737(5) 0.1477(2) 0.32628(14) 0.0223(11) Uani 1 1 d .
C312 C 0.9956(7) 0.1050(3) 0.29887(17) 0.0401(16) Uani 1 1 d .
H31A H 0.9530 0.1210 0.2794 0.060 Uiso 1 1 calc R
H31B H 0.9621 0.0643 0.3037 0.060 Uiso 1 1 calc R
H31C H 1.0860 0.1019 0.2957 0.060 Uiso 1 1 calc R
O302 O 0.9050(3) 0.19448(16) 0.31841(9) 0.0201(7) Uani 1 1 d .
Mn4 Mn 0.62468(7) 0.26476(4) 0.487548(18) 0.01884(15) Uani 1 1 d .
O401 O 0.6873(4) 0.34639(18) 0.48319(9) 0.0241(8) Uani 1 1 d .
C401 C 0.7012(6) 0.4534(3) 0.48116(14) 0.0303(13) Uani 1 1 d .
H40A H 0.7379 0.4534 0.4601 0.045 Uiso 1 1 calc R
H40B H 0.7687 0.4542 0.4979 0.045 Uiso 1 1 calc R
H40C H 0.6479 0.4897 0.4832 0.045 Uiso 1 1 calc R
C402 C 0.6229(5) 0.3962(3) 0.48472(13) 0.0254(12) Uani 1 1 d .
C403 C 0.4965(6) 0.4002(3) 0.48989(14) 0.0297(13) Uani 1 1 d .
H403 H 0.4611 0.4401 0.4906 0.036 Uiso 1 1 calc R
C404 C 0.4133(5) 0.3493(3) 0.49434(13) 0.0297(13) Uani 1 1 d .
C405 C 0.2779(6) 0.3635(4) 0.50076(16) 0.0388(16) Uani 1 1 d .
H40D H 0.2538 0.3417 0.5200 0.058 Uiso 1 1 calc R
H40E H 0.2238 0.3503 0.4825 0.058 Uiso 1 1 calc R
H40F H 0.2682 0.4078 0.5040 0.058 Uiso 1 1 calc R
N401 N 0.4497(4) 0.2921(2) 0.49313(11) 0.0254(10) Uani 1 1 d .
C406 C 0.3635(6) 0.2420(3) 0.49892(16) 0.0334(14) Uani 1 1 d .
H40G H 0.2793 0.2514 0.4891 0.040 Uiso 1 1 calc R
H40H H 0.3554 0.2362 0.5222 0.040 Uiso 1 1 calc R
C407 C 0.4154(6) 0.1841(3) 0.48422(18) 0.0382(16) Uani 1 1 d .
H40I H 0.3745 0.1474 0.4930 0.046 Uiso 1 1 calc R
H40J H 0.4002 0.1846 0.4607 0.046 Uiso 1 1 calc R
N402 N 0.5520(5) 0.1833(2) 0.49251(14) 0.0331(12) Uani 1 1 d .
C408 C 0.5461(9) 0.0777(4) 0.5116(3) 0.092(4) Uani 1 1 d U
H40K H 0.4746 0.0866 0.5248 0.137 Uiso 1 1 calc R
H40L H 0.6040 0.0496 0.5231 0.137 Uiso 1 1 calc R
H40M H 0.5158 0.0586 0.4915 0.137 Uiso 1 1 calc R
C409 C 0.6132(7) 0.1360(3) 0.5045(2) 0.054(2) Uani 1 1 d U
C410 C 0.7453(7) 0.1385(3) 0.5113(2) 0.0510(18) Uani 1 1 d U
H410 H 0.7813 0.1068 0.5243 0.061 Uiso 1 1 calc R
C411 C 0.8244(6) 0.1821(3) 0.50073(16) 0.0325(13) Uani 1 1 d U
C412 C 0.9637(6) 0.1760(3) 0.50647(17) 0.0363(15) Uani 1 1 d U
H41A H 1.0058 0.2113 0.4972 0.054 Uiso 1 1 calc R
H41B H 0.9925 0.1382 0.4965 0.054 Uiso 1 1 calc R
H41C H 0.9840 0.1745 0.5295 0.054 Uiso 1 1 calc R
O402 O 0.7884(3) 0.2315(2) 0.48542(9) 0.0246(8) Uani 1 1 d .
Mn5 Mn 0.38567(7) 0.01935(4) 0.39226(2) 0.02193(17) Uani 1 1 d .
O501 O 0.5360(4) 0.04364(19) 0.41501(11) 0.0326(10) Uani 1 1 d .
C501 C 0.7158(7) 0.1031(4) 0.4276(2) 0.066(2) Uani 1 1 d U
H50A H 0.6875 0.0936 0.4490 0.099 Uiso 1 1 calc R
H50B H 0.7170 0.1476 0.4245 0.099 Uiso 1 1 calc R
H50C H 0.8006 0.0866 0.4253 0.099 Uiso 1 1 calc R
C502 C 0.6270(6) 0.0743(3) 0.4027(2) 0.0439(15) Uani 1 1 d U
C503 C 0.6446(6) 0.0808(3) 0.3713(2) 0.0446(14) Uani 1 1 d U
H503 H 0.7154 0.1042 0.3656 0.054 Uiso 1 1 calc R
C504 C 0.5703(6) 0.0567(4) 0.3462(2) 0.0456(14) Uani 1 1 d U
C505 C 0.6067(8) 0.0693(5) 0.3126(2) 0.073(2) Uani 1 1 d U
H50D H 0.6142 0.0304 0.3011 0.110 Uiso 1 1 calc R
H50E H 0.6874 0.0909 0.3130 0.110 Uiso 1 1 calc R
H50F H 0.5421 0.0948 0.3017 0.110 Uiso 1 1 calc R
N501 N 0.4691(5) 0.0229(3) 0.35123(15) 0.0431(12) Uani 1 1 d U
C506 C 0.3941(8) -0.0089(5) 0.3267(2) 0.0680(18) Uani 1 1 d U
H50G H 0.3999 0.0138 0.3063 0.082 Uiso 1 1 calc R
H50H H 0.4312 -0.0500 0.3235 0.082 Uiso 1 1 calc R
C507 C 0.2669(7) -0.0163(5) 0.33288(19) 0.0580(19) Uani 1 1 d U
H50I H 0.2398 -0.0577 0.3258 0.070 Uiso 1 1 calc R
H50J H 0.2173 0.0139 0.3200 0.070 Uiso 1 1 calc R
N502 N 0.2384(4) -0.0090(2) 0.36606(12) 0.0239(10) Uani 1 1 d .
C508 C 0.0365(7) -0.0598(4) 0.3553(2) 0.049(2) Uani 1 1 d .
H50K H 0.0668 -0.0609 0.3335 0.074 Uiso 1 1 calc R
H50L H -0.0421 -0.0364 0.3554 0.074 Uiso 1 1 calc R
H50M H 0.0216 -0.1017 0.3627 0.074 Uiso 1 1 calc R
C509 C 0.1332(5) -0.0296(3) 0.37717(16) 0.0283(13) Uani 1 1 d .
C510 C 0.1051(6) -0.0240(3) 0.40971(18) 0.0388(16) Uani 1 1 d .
H510 H 0.0274 -0.0408 0.4158 0.047 Uiso 1 1 calc R
C511 C 0.1782(6) 0.0031(3) 0.43322(16) 0.0321(14) Uani 1 1 d .
C512 C 0.1296(8) 0.0141(4) 0.46617(18) 0.0486(19) Uani 1 1 d .
H51A H 0.1953 0.0339 0.4797 0.073 Uiso 1 1 calc R
H51B H 0.1067 -0.0251 0.4757 0.073 Uiso 1 1 calc R
H51C H 0.0555 0.0408 0.4644 0.073 Uiso 1 1 calc R
O502 O 0.2917(4) 0.02308(18) 0.42995(10) 0.0278(9) Uani 1 1 d .
Mn6 Mn -0.14258(6) -0.23036(4) 0.405072(18) 0.01562(14) Uani 1 1 d .
O601 O -0.1718(3) -0.16377(17) 0.43296(9) 0.0217(8) Uani 1 1 d .
C601 C -0.2414(7) -0.0693(3) 0.45334(17) 0.0434(17) Uani 1 1 d .
H60A H -0.2634 -0.0927 0.4723 0.065 Uiso 1 1 calc R
H60B H -0.3079 -0.0394 0.4480 0.065 Uiso 1 1 calc R
H60C H -0.1619 -0.0476 0.4578 0.065 Uiso 1 1 calc R
C602 C -0.2274(5) -0.1126(3) 0.42540(14) 0.0248(12) Uani 1 1 d .
C603 C -0.2669(5) -0.0945(3) 0.39523(15) 0.0252(12) Uani 1 1 d .
H603 H -0.3128 -0.0572 0.3933 0.030 Uiso 1 1 calc R
C604 C -0.2443(5) -0.1271(2) 0.36674(14) 0.0213(11) Uani 1 1 d .
C605 C -0.2834(6) -0.0960(3) 0.33549(16) 0.0353(14) Uani 1 1 d .
H60D H -0.2107 -0.0930 0.3220 0.053 Uiso 1 1 calc R
H60E H -0.3151 -0.0548 0.3398 0.053 Uiso 1 1 calc R
H60F H -0.3496 -0.1202 0.3244 0.053 Uiso 1 1 calc R
N601 N -0.1892(4) -0.1809(2) 0.36681(10) 0.0177(8) Uani 1 1 d .
C606 C -0.1563(5) -0.2114(2) 0.33680(13) 0.0207(10) Uani 1 1 d .
H60G H -0.0691 -0.2010 0.3316 0.025 Uiso 1 1 calc R
H60H H -0.2137 -0.1978 0.3189 0.025 Uiso 1 1 calc R
C607 C -0.1688(5) -0.2797(2) 0.34182(13) 0.0208(10) Uani 1 1 d .
H60I H -0.2586 -0.2915 0.3414 0.025 Uiso 1 1 calc R
H60J H -0.1275 -0.3023 0.3247 0.025 Uiso 1 1 calc R
N602 N -0.1080(4) -0.29444(19) 0.37317(10) 0.0172(8) Uani 1 1 d .
C608 C 0.0050(6) -0.3810(3) 0.35027(15) 0.0307(13) Uani 1 1 d .
H60K H 0.0436 -0.3558 0.3340 0.046 Uiso 1 1 calc R
H60L H -0.0703 -0.4011 0.3409 0.046 Uiso 1 1 calc R
H60M H 0.0650 -0.4122 0.3581 0.046 Uiso 1 1 calc R
C609 C -0.0310(4) -0.3407(2) 0.37782(13) 0.0195(10) Uani 1 1 d .
C610 C 0.0211(5) -0.3555(2) 0.40863(14) 0.0221(11) Uani 1 1 d .
H610 H 0.0843 -0.3863 0.4098 0.027 Uiso 1 1 calc R
C611 C -0.0115(4) -0.3294(2) 0.43688(13) 0.0197(10) Uani 1 1 d .
C612 C 0.0465(5) -0.3511(3) 0.46824(14) 0.0271(12) Uani 1 1 d .
H61A H 0.0120 -0.3273 0.4857 0.041 Uiso 1 1 calc R
H61B H 0.1378 -0.3453 0.4684 0.041 Uiso 1 1 calc R
H61C H 0.0276 -0.3946 0.4711 0.041 Uiso 1 1 calc R
O602 O -0.0933(3) -0.28502(16) 0.43922(9) 0.0193(7) 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'
Mn Mn 0.3368 0.7283 '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'
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_3
_geom_angle_publ_flag
C11 Re1 C12 89.0(2) . yes
C11 Re1 C13 96.16(18) . yes
C11 Re1 C14 90.4(2) . yes
C11 Re1 C15 174.57(19) . yes
C11 Re1 C16 86.93(19) . yes
C11 Re1 C17 88.04(18) . yes
C12 Re1 C14 142.11(17) . yes
C12 Re1 C15 95.4(2) . yes
C12 Re1 C16 144.73(18) . yes
C12 Re1 C17 72.22(17) . yes
C13 Re1 C12 71.53(18) . yes
C13 Re1 C14 70.88(18) . yes
C13 Re1 C15 88.24(18) . yes
C13 Re1 C16 143.74(19) . yes
C13 Re1 C17 143.41(19) . yes
C14 Re1 C15 88.0(2) . yes
C14 Re1 C17 145.61(18) . yes
C16 Re1 C14 72.99(18) . yes
C16 Re1 C15 87.6(2) . yes
C16 Re1 C17 72.62(18) . yes
C17 Re1 C15 90.32(18) . yes
N11 C11 Re1 178.5(5) . ?
C11 N11 Mn1 161.6(4) . ?
N12 C12 Re1 177.5(5) . ?
C12 N12 Mn2 169.5(5) . ?
N13 C13 Re1 178.3(5) . ?
C13 N13 Mn3 150.8(4) . ?
N14 C14 Re1 178.3(5) . ?
C14 N14 Mn4 156.0(4) . ?
N15 C15 Re1 175.3(5) . ?
C15 N15 Mn5 163.6(4) . ?
N16 C16 Re1 179.4(5) . ?
N17 C17 Re1 178.3(4) . ?
C17 N17 Mn3 151.5(4) 1_455 ?
C21 Re2 C22 86.97(18) . yes
C21 Re2 C23 94.3(2) . yes
C21 Re2 C24 178.02(18) . yes
C21 Re2 C25 94.5(2) . yes
C21 Re2 C26 87.16(19) . yes
C21 Re2 C27 90.3(2) . yes
C22 Re2 C23 71.37(18) . yes
C22 Re2 C24 94.95(18) . yes
C22 Re2 C26 144.33(18) . yes
C23 Re2 C24 85.91(18) . yes
C23 Re2 C26 144.19(18) . yes
C25 Re2 C22 72.47(18) . yes
C25 Re2 C23 142.21(18) . yes
C25 Re2 C24 86.57(19) . yes
C25 Re2 C26 72.96(18) . yes
C25 Re2 C27 143.94(18) . yes
C26 Re2 C24 91.52(18) . yes
C27 Re2 C22 143.55(18) . yes
C27 Re2 C23 72.62(18) . yes
C27 Re2 C24 87.9(2) . yes
C27 Re2 C26 71.60(18) . yes
N21 C21 Re2 177.9(5) . ?
C21 N21 Mn5 152.9(4) . ?
N22 C22 Re2 177.0(4) . ?
C22 N22 Mn6 151.4(4) . ?
N23 C23 Re2 175.8(5) . ?
C23 N23 Mn2 151.8(4) 2_545 ?
N24 C24 Re2 175.9(4) . ?
C24 N24 Mn1 157.2(4) 1_545 ?
N25 C25 Re2 177.7(5) . ?
C25 N25 Mn4 156.3(5) 3_656 ?
N26 C26 Re2 177.1(4) . ?
C26 N26 Mn6 149.9(4) 1_655 ?
N27 C27 Re2 177.6(5) . ?
N11 Mn1 N24 176.85(17) 1_565 yes
O101 Mn1 N11 88.06(16) . yes
O101 Mn1 N24 94.84(15) 1_565 yes
O101 Mn1 N101 91.08(17) . yes
O101 Mn1 N102 174.35(18) . yes
O101 Mn1 O102 93.19(16) . yes
N101 Mn1 N11 88.81(17) . yes
N101 Mn1 N24 89.88(17) 1_565 yes
N102 Mn1 N11 92.36(17) . yes
N102 Mn1 N24 84.64(17) 1_565 yes
N102 Mn1 N101 83.29(18) . yes
O102 Mn1 N11 92.54(16) . yes
O102 Mn1 N24 88.55(17) 1_565 yes
O102 Mn1 N101 175.56(18) . yes
O102 Mn1 N102 92.42(18) . yes
C102 O101 Mn1 124.8(3) . ?
H10A C101 H10B 109.5 . ?
H10A C101 H10C 109.5 . ?
H10B C101 H10C 109.5 . ?
C102 C101 H10A 109.5 . ?
C102 C101 H10B 109.5 . ?
C102 C101 H10C 109.5 . ?
O101 C102 C101 114.2(5) . ?
O101 C102 C103 125.5(5) . ?
C103 C102 C101 120.3(5) . ?
C102 C103 H103 117.2 . ?
C102 C103 C104 125.5(5) . ?
C104 C103 H103 117.2 . ?
C103 C104 C105 116.9(5) . ?
N101 C104 C103 122.3(5) . ?
N101 C104 C105 120.8(5) . ?
C104 C105 H10D 109.5 . ?
C104 C105 H10E 109.5 . ?
C104 C105 H10F 109.5 . ?
H10D C105 H10E 109.5 . ?
H10D C105 H10F 109.5 . ?
H10E C105 H10F 109.5 . ?
C104 N101 Mn1 125.2(4) . ?
C104 N101 C106 123.8(5) . ?
C106 N101 Mn1 110.9(3) . ?
N101 C106 H10G 110.1 . ?
N101 C106 H10H 110.1 . ?
N101 C106 C107 108.1(5) . ?
H10G C106 H10H 108.4 . ?
C107 C106 H10G 110.1 . ?
C107 C106 H10H 110.1 . ?
C106 C107 H10I 110.2 . ?
C106 C107 H10J 110.2 . ?
H10I C107 H10J 108.5 . ?
N102 C107 C106 107.7(5) . ?
N102 C107 H10I 110.2 . ?
N102 C107 H10J 110.2 . ?
C107 N102 Mn1 112.4(3) . ?
C109 N102 Mn1 125.7(4) . ?
C109 N102 C107 121.9(5) . ?
H10K C108 H10L 109.5 . ?
H10K C108 H10M 109.5 . ?
H10L C108 H10M 109.5 . ?
C109 C108 H10K 109.5 . ?
C109 C108 H10L 109.5 . ?
C109 C108 H10M 109.5 . ?
N102 C109 C108 120.7(6) . ?
N102 C109 C110 121.9(5) . ?
C110 C109 C108 117.4(5) . ?
C109 C110 H110 116.5 . ?
C111 C110 C109 127.0(5) . ?
C111 C110 H110 116.5 . ?
C110 C111 C112 120.9(5) . ?
O102 C111 C110 125.2(5) . ?
O102 C111 C112 113.9(5) . ?
C111 C112 H11A 109.5 . ?
C111 C112 H11B 109.5 . ?
C111 C112 H11C 109.5 . ?
H11A C112 H11B 109.5 . ?
H11A C112 H11C 109.5 . ?
H11B C112 H11C 109.5 . ?
C111 O102 Mn1 125.9(4) . ?
N12 Mn2 N23 171.07(15) 2 yes
O201 Mn2 N12 91.10(16) . yes
O201 Mn2 N23 97.33(16) 2 yes
O201 Mn2 N201 91.68(18) . yes
O201 Mn2 N202 175.8(2) . yes
N201 Mn2 N12 88.32(19) . yes
N201 Mn2 N23 88.50(18) 2 yes
N201 Mn2 N202 84.6(2) . yes
N202 Mn2 N12 86.90(17) . yes
N202 Mn2 N23 84.50(17) 2 yes
O202 Mn2 N12 91.79(18) . yes
O202 Mn2 N23 91.00(17) 2 yes
O202 Mn2 O201 91.02(17) . yes
O202 Mn2 N201 177.29(18) . yes
O202 Mn2 N202 92.73(18) . yes
C202 O201 Mn2 126.3(4) . ?
H20A C201 H20B 109.5 . ?
H20A C201 H20C 109.5 . ?
H20B C201 H20C 109.5 . ?
C202 C201 H20A 109.5 . ?
C202 C201 H20B 109.5 . ?
C202 C201 H20C 109.5 . ?
O201 C202 C201 115.0(5) . ?
O201 C202 C203 123.8(5) . ?
C203 C202 C201 121.2(5) . ?
C202 C203 H203 116.9 . ?
C202 C203 C204 126.1(5) . ?
C204 C203 H203 116.9 . ?
C203 C204 C205 117.1(6) . ?
N201 C204 C203 121.2(5) . ?
N201 C204 C205 121.7(6) . ?
C204 C205 H20D 109.5 . ?
C204 C205 H20E 109.5 . ?
C204 C205 H20F 109.5 . ?
H20D C205 H20E 109.5 . ?
H20D C205 H20F 109.5 . ?
H20E C205 H20F 109.5 . ?
C204 N201 Mn2 126.9(4) . ?
C204 N201 C206 122.0(5) . ?
C206 N201 Mn2 111.2(4) . ?
N201 C206 H20G 110.1 . ?
N201 C206 H20H 110.1 . ?
N201 C206 C207 108.2(5) . ?
H20G C206 H20H 108.4 . ?
C207 C206 H20G 110.1 . ?
C207 C206 H20H 110.1 . ?
C206 C207 H20I 110.0 . ?
C206 C207 H20J 110.0 . ?
H20I C207 H20J 108.4 . ?
N202 C207 C206 108.6(5) . ?
N202 C207 H20I 110.0 . ?
N202 C207 H20J 110.0 . ?
C207 N202 Mn2 111.7(4) . ?
C209 N202 Mn2 125.7(4) . ?
C209 N202 C207 122.5(5) . ?
H20K C208 H20L 109.5 . ?
H20K C208 H20M 109.5 . ?
H20L C208 H20M 109.5 . ?
C209 C208 H20K 109.5 . ?
C209 C208 H20L 109.5 . ?
C209 C208 H20M 109.5 . ?
N202 C209 C208 120.3(6) . ?
N202 C209 C210 122.6(5) . ?
C210 C209 C208 117.0(6) . ?
C209 C210 H210 117.0 . ?
C211 C210 C209 126.0(6) . ?
C211 C210 H210 117.0 . ?
C210 C211 C212 121.2(5) . ?
O202 C211 C210 124.8(5) . ?
O202 C211 C212 114.0(5) . ?
C211 C212 H21A 109.5 . ?
C211 C212 H21B 109.5 . ?
C211 C212 H21C 109.5 . ?
H21A C212 H21B 109.5 . ?
H21A C212 H21C 109.5 . ?
H21B C212 H21C 109.5 . ?
C211 O202 Mn2 127.7(4) . ?
N13 Mn3 N17 176.98(16) 1_655 yes
O301 Mn3 N13 87.71(15) . yes
O301 Mn3 N17 95.30(15) 1_655 yes
O301 Mn3 N301 91.06(16) . yes
O301 Mn3 N302 174.81(16) . yes
N301 Mn3 N13 85.72(16) . yes
N301 Mn3 N17 93.98(16) 1_655 yes
N302 Mn3 N13 92.92(16) . yes
N302 Mn3 N17 84.06(16) 1_655 yes
N302 Mn3 N301 83.85(17) . yes
O302 Mn3 N13 92.15(16) . yes
O302 Mn3 N17 87.92(15) 1_655 yes
O302 Mn3 O301 93.21(16) . yes
O302 Mn3 N301 175.16(17) . yes
O302 Mn3 N302 91.92(16) . yes
C302 O301 Mn3 125.2(3) . ?
H30A C301 H30B 109.5 . ?
H30A C301 H30C 109.5 . ?
H30B C301 H30C 109.5 . ?
C302 C301 H30A 109.5 . ?
C302 C301 H30B 109.5 . ?
C302 C301 H30C 109.5 . ?
O301 C302 C301 115.0(5) . ?
O301 C302 C303 124.5(5) . ?
C303 C302 C301 120.5(5) . ?
C302 C303 H303 117.2 . ?
C302 C303 C304 125.6(5) . ?
C304 C303 H303 117.2 . ?
C303 C304 C305 116.9(5) . ?
N301 C304 C303 122.6(5) . ?
N301 C304 C305 120.5(5) . ?
C304 C305 H30D 109.5 . ?
C304 C305 H30E 109.5 . ?
C304 C305 H30F 109.5 . ?
H30D C305 H30E 109.5 . ?
H30D C305 H30F 109.5 . ?
H30E C305 H30F 109.5 . ?
C304 N301 Mn3 124.8(4) . ?
C304 N301 C306 123.0(4) . ?
C306 N301 Mn3 111.7(3) . ?
N301 C306 H30G 110.2 . ?
N301 C306 H30H 110.2 . ?
N301 C306 C307 107.6(4) . ?
H30G C306 H30H 108.5 . ?
C307 C306 H30G 110.2 . ?
C307 C306 H30H 110.2 . ?
C306 C307 H30I 110.0 . ?
C306 C307 H30J 110.0 . ?
H30I C307 H30J 108.3 . ?
N302 C307 C306 108.6(4) . ?
N302 C307 H30I 110.0 . ?
N302 C307 H30J 110.0 . ?
C307 N302 Mn3 111.8(3) . ?
C309 N302 Mn3 125.0(4) . ?
C309 N302 C307 122.9(4) . ?
H30K C308 H30L 109.5 . ?
H30K C308 H30M 109.5 . ?
H30L C308 H30M 109.5 . ?
C309 C308 H30K 109.5 . ?
C309 C308 H30L 109.5 . ?
C309 C308 H30M 109.5 . ?
N302 C309 C308 120.9(5) . ?
N302 C309 C310 122.2(5) . ?
C310 C309 C308 117.0(5) . ?
C309 C310 H310 117.2 . ?
C311 C310 C309 125.6(5) . ?
C311 C310 H310 117.2 . ?
C310 C311 C312 120.7(5) . ?
O302 C311 C310 125.7(5) . ?
O302 C311 C312 113.6(5) . ?
C311 C312 H31A 109.5 . ?
C311 C312 H31B 109.5 . ?
C311 C312 H31C 109.5 . ?
H31A C312 H31B 109.5 . ?
H31A C312 H31C 109.5 . ?
H31B C312 H31C 109.5 . ?
C311 O302 Mn3 125.6(4) . ?
N14 Mn4 N25 172.15(17) 3_656 yes
O401 Mn4 N14 88.16(17) . yes
O401 Mn4 N25 89.85(19) 3_656 yes
O401 Mn4 N401 93.75(19) . yes
O401 Mn4 N402 176.9(2) . yes
N401 Mn4 N14 85.46(17) . yes
N401 Mn4 N25 87.09(17) 3_656 yes
N402 Mn4 N14 91.9(2) . yes
N402 Mn4 N25 89.7(2) 3_656 yes
N402 Mn4 N401 83.2(2) . yes
O402 Mn4 N14 98.32(16) . yes
O402 Mn4 N25 89.32(16) 3_656 yes
O402 Mn4 O401 91.48(17) . yes
O402 Mn4 N401 173.64(19) . yes
O402 Mn4 N402 91.6(2) . yes
C402 O401 Mn4 126.2(4) . ?
H40A C401 H40B 109.5 . ?
H40A C401 H40C 109.5 . ?
H40B C401 H40C 109.5 . ?
C402 C401 H40A 109.5 . ?
C402 C401 H40B 109.5 . ?
C402 C401 H40C 109.5 . ?
O401 C402 C401 113.2(5) . ?
O401 C402 C403 126.1(6) . ?
C403 C402 C401 120.7(5) . ?
C402 C403 H403 117.1 . ?
C402 C403 C404 125.7(6) . ?
C404 C403 H403 117.1 . ?
C403 C404 C405 117.6(6) . ?
N401 C404 C403 123.1(5) . ?
N401 C404 C405 119.3(6) . ?
C404 C405 H40D 109.5 . ?
C404 C405 H40E 109.5 . ?
C404 C405 H40F 109.5 . ?
H40D C405 H40E 109.5 . ?
H40D C405 H40F 109.5 . ?
H40E C405 H40F 109.5 . ?
C404 N401 Mn4 125.0(4) . ?
C404 N401 C406 121.3(5) . ?
C406 N401 Mn4 113.5(4) . ?
N401 C406 H40G 110.1 . ?
N401 C406 H40H 110.1 . ?
N401 C406 C407 108.2(5) . ?
H40G C406 H40H 108.4 . ?
C407 C406 H40G 110.1 . ?
C407 C406 H40H 110.1 . ?
C406 C407 H40I 110.4 . ?
C406 C407 H40J 110.4 . ?
H40I C407 H40J 108.6 . ?
N402 C407 C406 106.7(5) . ?
N402 C407 H40I 110.4 . ?
N402 C407 H40J 110.4 . ?
C407 N402 Mn4 110.8(4) . ?
C409 N402 Mn4 124.4(5) . ?
C409 N402 C407 124.6(5) . ?
H40K C408 H40L 109.5 . ?
H40K C408 H40M 109.5 . ?
H40L C408 H40M 109.5 . ?
C409 C408 H40K 109.5 . ?
C409 C408 H40L 109.5 . ?
C409 C408 H40M 109.5 . ?
N402 C409 C408 120.8(7) . ?
N402 C409 C410 121.2(6) . ?
C410 C409 C408 118.0(6) . ?
C409 C410 H410 117.1 . ?
C411 C410 C409 125.8(6) . ?
C411 C410 H410 117.1 . ?
C410 C411 C412 120.7(6) . ?
O402 C411 C410 124.5(6) . ?
O402 C411 C412 114.8(6) . ?
C411 C412 H41A 109.5 . ?
C411 C412 H41B 109.5 . ?
C411 C412 H41C 109.5 . ?
H41A C412 H41B 109.5 . ?
H41A C412 H41C 109.5 . ?
H41B C412 H41C 109.5 . ?
C411 O402 Mn4 123.0(4) . ?
N21 Mn5 N15 174.07(17) . yes
O501 Mn5 N15 88.85(17) . yes
O501 Mn5 N21 96.40(17) . yes
O501 Mn5 N501 91.3(2) . yes
O501 Mn5 N502 175.3(2) . yes
O501 Mn5 O502 92.02(19) . yes
N501 Mn5 N15 83.0(2) . yes
N501 Mn5 N21 94.1(2) . yes
N501 Mn5 N502 84.6(2) . yes
N502 Mn5 N15 92.94(18) . yes
N502 Mn5 N21 81.62(18) . yes
O502 Mn5 N15 91.20(16) . yes
O502 Mn5 N21 91.36(18) . yes
O502 Mn5 N501 173.2(2) . yes
O502 Mn5 N502 92.27(19) . yes
C502 O501 Mn5 124.8(5) . ?
H50A C501 H50B 109.5 . ?
H50A C501 H50C 109.5 . ?
H50B C501 H50C 109.5 . ?
C502 C501 H50A 109.5 . ?
C502 C501 H50B 109.5 . ?
C502 C501 H50C 109.5 . ?
O501 C502 C501 113.3(8) . ?
O501 C502 C503 125.4(7) . ?
C503 C502 C501 121.3(7) . ?
C502 C503 H503 116.6 . ?
C502 C503 C504 126.9(7) . ?
C504 C503 H503 116.6 . ?
C503 C504 C505 118.5(7) . ?
N501 C504 C503 122.0(7) . ?
N501 C504 C505 119.5(8) . ?
C504 C505 H50D 109.5 . ?
C504 C505 H50E 109.5 . ?
C504 C505 H50F 109.5 . ?
H50D C505 H50E 109.5 . ?
H50D C505 H50F 109.5 . ?
H50E C505 H50F 109.5 . ?
C504 N501 Mn5 124.0(6) . ?
C504 N501 C506 125.3(7) . ?
C506 N501 Mn5 110.1(5) . ?
N501 C506 H50G 108.4 . ?
N501 C506 H50H 108.4 . ?
H50G C506 H50H 107.5 . ?
C507 C506 N501 115.4(7) . ?
C507 C506 H50G 108.4 . ?
C507 C506 H50H 108.4 . ?
C506 C507 H50I 108.7 . ?
C506 C507 H50J 108.7 . ?
C506 C507 N502 114.4(7) . ?
H50I C507 H50J 107.6 . ?
N502 C507 H50I 108.7 . ?
N502 C507 H50J 108.7 . ?
C507 N502 Mn5 111.9(4) . ?
C509 N502 Mn5 125.5(4) . ?
C509 N502 C507 121.5(5) . ?
H50K C508 H50L 109.5 . ?
H50K C508 H50M 109.5 . ?
H50L C508 H50M 109.5 . ?
C509 C508 H50K 109.5 . ?
C509 C508 H50L 109.5 . ?
C509 C508 H50M 109.5 . ?
N502 C509 C508 120.6(6) . ?
N502 C509 C510 122.2(6) . ?
C510 C509 C508 117.2(6) . ?
C509 C510 H510 116.7 . ?
C511 C510 C509 126.5(6) . ?
C511 C510 H510 116.7 . ?
C510 C511 C512 121.3(6) . ?
O502 C511 C510 125.1(6) . ?
O502 C511 C512 113.6(6) . ?
C511 C512 H51A 109.5 . ?
C511 C512 H51B 109.5 . ?
C511 C512 H51C 109.5 . ?
H51A C512 H51B 109.5 . ?
H51A C512 H51C 109.5 . ?
H51B C512 H51C 109.5 . ?
C511 O502 Mn5 126.8(4) . ?
N22 Mn6 N26 179.15(17) 1_455 yes
O601 Mn6 N22 90.76(16) . yes
O601 Mn6 N26 88.40(16) 1_455 yes
O601 Mn6 N601 92.19(17) . yes
O601 Mn6 N602 174.98(18) . yes
O601 Mn6 O602 93.69(16) . yes
N601 Mn6 N22 92.54(16) . yes
N601 Mn6 N26 87.44(16) 1_455 yes
N601 Mn6 N602 83.48(18) . yes
N602 Mn6 N22 86.92(16) . yes
N602 Mn6 N26 93.92(16) 1_455 yes
O602 Mn6 N22 87.03(15) . yes
O602 Mn6 N26 93.08(15) 1_455 yes
O602 Mn6 N601 174.11(17) . yes
O602 Mn6 N602 90.63(17) . yes
C602 O601 Mn6 126.5(4) . ?
H60A C601 H60B 109.5 . ?
H60A C601 H60C 109.5 . ?
H60B C601 H60C 109.5 . ?
C602 C601 H60A 109.5 . ?
C602 C601 H60B 109.5 . ?
C602 C601 H60C 109.5 . ?
O601 C602 C601 114.1(5) . ?
O601 C602 C603 126.2(5) . ?
C603 C602 C601 119.6(5) . ?
C602 C603 H603 117.5 . ?
C602 C603 C604 125.0(5) . ?
C604 C603 H603 117.5 . ?
C603 C604 C605 116.9(5) . ?
N601 C604 C603 122.6(5) . ?
N601 C604 C605 120.5(5) . ?
C604 C605 H60D 109.5 . ?
C604 C605 H60E 109.5 . ?
C604 C605 H60F 109.5 . ?
H60D C605 H60E 109.5 . ?
H60D C605 H60F 109.5 . ?
H60E C605 H60F 109.5 . ?
C604 N601 Mn6 125.9(4) . ?
C604 N601 C606 121.6(5) . ?
C606 N601 Mn6 112.5(3) . ?
N601 C606 H60G 110.2 . ?
N601 C606 H60H 110.2 . ?
N601 C606 C607 107.5(4) . ?
H60G C606 H60H 108.5 . ?
C607 C606 H60G 110.2 . ?
C607 C606 H60H 110.2 . ?
C606 C607 H60I 110.2 . ?
C606 C607 H60J 110.2 . ?
H60I C607 H60J 108.5 . ?
N602 C607 C606 107.6(4) . ?
N602 C607 H60I 110.2 . ?
N602 C607 H60J 110.2 . ?
C607 N602 Mn6 111.1(3) . ?
C609 N602 Mn6 125.3(4) . ?
C609 N602 C607 123.3(4) . ?
H60K C608 H60L 109.5 . ?
H60K C608 H60M 109.5 . ?
H60L C608 H60M 109.5 . ?
C609 C608 H60K 109.5 . ?
C609 C608 H60L 109.5 . ?
C609 C608 H60M 109.5 . ?
N602 C609 C608 120.9(5) . ?
N602 C609 C610 121.9(5) . ?
C610 C609 C608 117.3(5) . ?
C609 C610 H610 117.1 . ?
C611 C610 C609 125.9(5) . ?
C611 C610 H610 117.1 . ?
C610 C611 C612 120.9(5) . ?
O602 C611 C610 124.5(5) . ?
O602 C611 C612 114.6(5) . ?
C611 C612 H61A 109.5 . ?
C611 C612 H61B 109.5 . ?
C611 C612 H61C 109.5 . ?
H61A C612 H61B 109.5 . ?
H61A C612 H61C 109.5 . ?
H61B C612 H61C 109.5 . ?
C611 O602 Mn6 124.4(3) . ?
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
Re1 C11 2.063(5) . yes
Re1 C12 2.103(5) . yes
Re1 C13 2.103(5) . yes
Re1 C14 2.111(5) . yes
Re1 C15 2.143(5) . yes
Re1 C16 2.103(5) . yes
Re1 C17 2.115(5) . yes
C11 N11 1.190(6) . ?
N11 Mn1 2.298(4) . yes
C12 N12 1.151(6) . ?
N12 Mn2 2.327(5) . yes
C13 N13 1.149(6) . ?
N13 Mn3 2.311(4) . yes
C14 N14 1.149(6) . ?
N14 Mn4 2.319(4) . yes
C15 N15 1.112(6) . ?
N15 Mn5 2.387(4) . yes
C16 N16 1.154(7) . ?
C17 N17 1.151(6) . ?
N17 Mn3 2.375(4) 1_455 yes
Re2 C21 2.093(5) . yes
Re2 C22 2.108(5) . yes
Re2 C23 2.110(5) . yes
Re2 C24 2.131(4) . yes
Re2 C25 2.097(5) . yes
Re2 C26 2.110(5) . yes
Re2 C27 2.101(5) . yes
C21 N21 1.171(7) . ?
N21 Mn5 2.338(5) . yes
C22 N22 1.152(6) . ?
N22 Mn6 2.331(4) . yes
C23 N23 1.150(6) . ?
N23 Mn2 2.377(4) 2_545 yes
C24 N24 1.124(6) . ?
N24 Mn1 2.335(5) 1_545 yes
C25 N25 1.156(7) . ?
N25 Mn4 2.341(5) 3_656 yes
C26 N26 1.154(6) . ?
N26 Mn6 2.337(4) 1_655 yes
C27 N27 1.150(7) . ?
Mn1 N24 2.335(5) 1_565 yes
Mn1 O101 1.908(4) . yes
Mn1 N101 1.987(5) . yes
Mn1 N102 1.977(4) . yes
Mn1 O102 1.913(4) . yes
O101 C102 1.297(6) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C102 1.500(8) . ?
C102 C103 1.365(8) . ?
C103 H103 0.9500 . ?
C103 C104 1.413(8) . ?
C104 C105 1.516(8) . ?
C104 N101 1.308(7) . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
N101 C106 1.459(7) . ?
C106 H10G 0.9900 . ?
C106 H10H 0.9900 . ?
C106 C107 1.510(8) . ?
C107 H10I 0.9900 . ?
C107 H10J 0.9900 . ?
C107 N102 1.454(7) . ?
N102 C109 1.318(7) . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C108 H10M 0.9800 . ?
C108 C109 1.504(8) . ?
C109 C110 1.411(9) . ?
C110 H110 0.9500 . ?
C110 C111 1.366(8) . ?
C111 C112 1.508(9) . ?
C111 O102 1.297(6) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
Mn2 N23 2.377(4) 2 yes
Mn2 O201 1.899(4) . yes
Mn2 N201 1.959(5) . yes
Mn2 N202 1.975(5) . yes
Mn2 O202 1.891(4) . yes
O201 C202 1.300(6) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C201 C202 1.497(8) . ?
C202 C203 1.364(8) . ?
C203 H203 0.9500 . ?
C203 C204 1.443(9) . ?
C204 C205 1.528(8) . ?
C204 N201 1.301(7) . ?
C205 H20D 0.9800 . ?
C205 H20E 0.9800 . ?
C205 H20F 0.9800 . ?
N201 C206 1.491(7) . ?
C206 H20G 0.9900 . ?
C206 H20H 0.9900 . ?
C206 C207 1.499(9) . ?
C207 H20I 0.9900 . ?
C207 H20J 0.9900 . ?
C207 N202 1.477(8) . ?
N202 C209 1.303(8) . ?
C208 H20K 0.9800 . ?
C208 H20L 0.9800 . ?
C208 H20M 0.9800 . ?
C208 C209 1.514(7) . ?
C209 C210 1.421(9) . ?
C210 H210 0.9500 . ?
C210 C211 1.373(8) . ?
C211 C212 1.494(8) . ?
C211 O202 1.284(6) . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
Mn3 N17 2.374(4) 1_655 yes
Mn3 O301 1.908(3) . yes
Mn3 N301 1.980(4) . yes
Mn3 N302 1.979(4) . yes
Mn3 O302 1.903(4) . yes
O301 C302 1.312(6) . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C301 C302 1.499(7) . ?
C302 C303 1.369(8) . ?
C303 H303 0.9500 . ?
C303 C304 1.420(7) . ?
C304 C305 1.511(7) . ?
C304 N301 1.306(6) . ?
C305 H30D 0.9800 . ?
C305 H30E 0.9800 . ?
C305 H30F 0.9800 . ?
N301 C306 1.475(7) . ?
C306 H30G 0.9900 . ?
C306 H30H 0.9900 . ?
C306 C307 1.512(7) . ?
C307 H30I 0.9900 . ?
C307 H30J 0.9900 . ?
C307 N302 1.473(6) . ?
N302 C309 1.301(6) . ?
C308 H30K 0.9800 . ?
C308 H30L 0.9800 . ?
C308 H30M 0.9800 . ?
C308 C309 1.510(8) . ?
C309 C310 1.419(8) . ?
C310 H310 0.9500 . ?
C310 C311 1.373(8) . ?
C311 C312 1.503(8) . ?
C311 O302 1.289(6) . ?
C312 H31A 0.9800 . ?
C312 H31B 0.9800 . ?
C312 H31C 0.9800 . ?
Mn4 N25 2.341(5) 3_656 yes
Mn4 O401 1.912(4) . yes
Mn4 N401 1.980(5) . yes
Mn4 N402 1.952(5) . yes
Mn4 O402 1.894(4) . yes
O401 C402 1.287(7) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
C401 C402 1.512(8) . ?
C402 C403 1.376(8) . ?
C403 H403 0.9500 . ?
C403 C404 1.437(9) . ?
C404 C405 1.511(8) . ?
C404 N401 1.308(8) . ?
C405 H40D 0.9800 . ?
C405 H40E 0.9800 . ?
C405 H40F 0.9800 . ?
N401 C406 1.454(8) . ?
C406 H40G 0.9900 . ?
C406 H40H 0.9900 . ?
C406 C407 1.519(10) . ?
C407 H40I 0.9900 . ?
C407 H40J 0.9900 . ?
C407 N402 1.479(8) . ?
N402 C409 1.308(8) . ?
C408 H40K 0.9800 . ?
C408 H40L 0.9800 . ?
C408 H40M 0.9800 . ?
C408 C409 1.495(10) . ?
C409 C410 1.424(10) . ?
C410 H410 0.9500 . ?
C410 C411 1.357(10) . ?
C411 C412 1.498(8) . ?
C411 O402 1.302(7) . ?
C412 H41A 0.9800 . ?
C412 H41B 0.9800 . ?
C412 H41C 0.9800 . ?
Mn5 O501 1.901(4) . yes
Mn5 N501 1.969(6) . yes
Mn5 N502 1.971(5) . yes
Mn5 O502 1.907(4) . yes
O501 C502 1.302(8) . ?
C501 H50A 0.9800 . ?
C501 H50B 0.9800 . ?
C501 H50C 0.9800 . ?
C501 C502 1.509(11) . ?
C502 C503 1.344(11) . ?
C503 H503 0.9500 . ?
C503 C504 1.387(11) . ?
C504 C505 1.502(11) . ?
C504 N501 1.330(9) . ?
C505 H50D 0.9800 . ?
C505 H50E 0.9800 . ?
C505 H50F 0.9800 . ?
N501 C506 1.451(10) . ?
C506 H50G 0.9900 . ?
C506 H50H 0.9900 . ?
C506 C507 1.399(11) . ?
C507 H50I 0.9900 . ?
C507 H50J 0.9900 . ?
C507 N502 1.443(9) . ?
N502 C509 1.312(7) . ?
C508 H50K 0.9800 . ?
C508 H50L 0.9800 . ?
C508 H50M 0.9800 . ?
C508 C509 1.499(9) . ?
C509 C510 1.412(9) . ?
C510 H510 0.9500 . ?
C510 C511 1.362(10) . ?
C511 C512 1.513(9) . ?
C511 O502 1.298(7) . ?
C512 H51A 0.9800 . ?
C512 H51B 0.9800 . ?
C512 H51C 0.9800 . ?
Mn6 N26 2.337(4) 1_455 yes
Mn6 O601 1.897(4) . yes
Mn6 N601 1.976(4) . yes
Mn6 N602 1.978(4) . yes
Mn6 O602 1.916(4) . yes
O601 C602 1.295(7) . ?
C601 H60A 0.9800 . ?
C601 H60B 0.9800 . ?
C601 H60C 0.9800 . ?
C601 C602 1.516(8) . ?
C602 C603 1.371(8) . ?
C603 H603 0.9500 . ?
C603 C604 1.417(8) . ?
C604 C605 1.514(8) . ?
C604 N601 1.312(7) . ?
C605 H60D 0.9800 . ?
C605 H60E 0.9800 . ?
C605 H60F 0.9800 . ?
N601 C606 1.477(7) . ?
C606 H60G 0.9900 . ?
C606 H60H 0.9900 . ?
C606 C607 1.510(8) . ?
C607 H60I 0.9900 . ?
C607 H60J 0.9900 . ?
C607 N602 1.472(6) . ?
N602 C609 1.309(6) . ?
C608 H60K 0.9800 . ?
C608 H60L 0.9800 . ?
C608 H60M 0.9800 . ?
C608 C609 1.512(8) . ?
C609 C610 1.418(7) . ?
C610 H610 0.9500 . ?
C610 C611 1.370(8) . ?
C611 C612 1.501(7) . ?
C611 O602 1.310(6) . ?
C612 H61A 0.9800 . ?
C612 H61B 0.9800 . ?
C612 H61C 0.9800 . ?
