#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338832.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_4338832
loop_
_publ_author_name
'Krawczyk, Marta S.'
'Krawczyk, Monika K.'
'Siczek, Miłosz'
'Lis, Tadeusz'
_publ_section_title
;
 First oxido-bridged cubo-octahedral hexanuclear rhenium clusters.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6578
_journal_page_last               6584
_journal_paper_doi               10.1021/ic500162x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_iupac          '[Re6 O12 (C5 H5 N)6] 11(H2 O)'
_chemical_formula_moiety         'C36 H42 N6 O12 Re6, 11(H2 O)'
_chemical_formula_sum            'C36 H64 N6 O23 Re6'
_chemical_formula_weight         2066.13
_chemical_name_systematic
; 
Dodeca-μ-oxido-hexa(3-methylpyridine)-octahedro-hexarenium(12 Re-Re)
-water (1/11) 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                104.98(3)
_cell_angle_beta                 96.37(3)
_cell_angle_gamma                105.83(3)
_cell_formula_units_Z            1
_cell_length_a                   10.369(3)
_cell_length_b                   10.409(3)
_cell_length_c                   13.138(4)
_cell_measurement_reflns_used    6199
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.88
_cell_volume                     1292.5(7)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1997)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008), publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur with CCD Ruby detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12748
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    14.075
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.20 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.20
_refine_diff_density_min         -1.11
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                4919
_reflns_number_total             5640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500162x_si_003.cif
_cod_data_source_block           marta57a
_cod_depositor_comments
'Adding full bibliography for 4338829--4338832.cif.'
_cod_database_code               4338832
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
Re1 Re 0.40207(3) 0.33783(3) 0.52024(2) 0.00909(7) Uani 1 1 d .
Re4 Re 0.46481(3) 0.60636(3) 0.63164(2) 0.00923(7) Uani 1 1 d .
Re5 Re 0.66018(3) 0.50298(3) 0.59269(2) 0.00950(7) Uani 1 1 d .
O12 O 0.4199(4) 0.2201(4) 0.3838(4) 0.0101(9) Uani 1 1 d .
O13 O 0.2278(5) 0.3462(4) 0.4509(4) 0.0112(10) Uani 1 1 d .
O14 O 0.3721(5) 0.4315(5) 0.6618(4) 0.0118(10) Uani 1 1 d .
O15 O 0.5665(5) 0.3144(5) 0.5938(4) 0.0111(10) Uani 1 1 d .
O34 O 0.3074(5) 0.6130(5) 0.5550(4) 0.0108(10) Uani 1 1 d .
O45 O 0.6352(5) 0.6050(5) 0.7256(4) 0.0126(10) Uani 1 1 d .
N1 N 0.2894(6) 0.1434(6) 0.5443(5) 0.0115(12) Uani 1 1 d .
C11 C 0.1823(7) 0.1361(7) 0.5949(5) 0.0127(14) Uani 1 1 d .
H11 H 0.1576 0.2184 0.6205 0.015 Uiso 1 1 calc R
C12 C 0.1064(7) 0.0124(7) 0.6109(6) 0.0162(15) Uani 1 1 d .
C13 C 0.1446(7) -0.1058(8) 0.5722(6) 0.0201(16) Uani 1 1 d .
H13 H 0.0953 -0.1921 0.5815 0.024 Uiso 1 1 calc R
C14 C 0.2538(8) -0.0993(7) 0.5202(6) 0.0208(16) Uani 1 1 d .
H14 H 0.2803 -0.1804 0.4944 0.025 Uiso 1 1 calc R
C15 C 0.3241(7) 0.0263(7) 0.5060(6) 0.0145(14) Uani 1 1 d .
H15 H 0.3979 0.0304 0.4688 0.017 Uiso 1 1 calc R
C17 C -0.0088(8) 0.0116(8) 0.6699(6) 0.0223(17) Uani 1 1 d .
H17A H 0.0272 0.0700 0.7447 0.034 Uiso 1 1 calc R
H17B H -0.0561 -0.0845 0.6680 0.034 Uiso 1 1 calc R
H17C H -0.0730 0.0489 0.6357 0.034 Uiso 1 1 calc R
N5 N 0.8416(6) 0.4818(6) 0.6747(4) 0.0119(12) Uani 1 1 d .
C51 C 0.8362(7) 0.4340(7) 0.7603(6) 0.0146(15) Uani 1 1 d .
H51 H 0.7544 0.4194 0.7882 0.018 Uiso 1 1 calc R
C52 C 0.9471(7) 0.4050(7) 0.8099(6) 0.0174(15) Uani 1 1 d .
C53 C 1.0674(7) 0.4330(8) 0.7710(6) 0.0197(16) Uani 1 1 d .
H53 H 1.1452 0.4162 0.8036 0.024 Uiso 1 1 calc R
C54 C 1.0736(8) 0.4860(8) 0.6835(7) 0.0231(17) Uani 1 1 d .
H54 H 1.1553 0.5061 0.6560 0.028 Uiso 1 1 calc R
C55 C 0.9595(7) 0.5085(7) 0.6382(6) 0.0158(15) Uani 1 1 d .
H55 H 0.9637 0.5444 0.5787 0.019 Uiso 1 1 calc R
C57 C 0.9321(8) 0.3415(9) 0.9007(7) 0.0280(19) Uani 1 1 d .
H57A H 0.9004 0.2391 0.8714 0.042 Uiso 1 1 calc R
H57B H 0.8656 0.3721 0.9401 0.042 Uiso 1 1 calc R
H57C H 1.0207 0.3719 0.9495 0.042 Uiso 1 1 calc R
N4 N 0.4196(5) 0.7245(6) 0.7764(5) 0.0116(12) Uani 1 1 d .
C41 C 0.3760(7) 0.8361(7) 0.7785(6) 0.0156(15) Uani 1 1 d .
H41 H 0.3721 0.8653 0.7157 0.019 Uiso 1 1 calc R
C42 C 0.3369(7) 0.9101(8) 0.8658(6) 0.0180(16) Uani 1 1 d .
C43 C 0.3425(8) 0.8659(8) 0.9571(6) 0.0223(17) Uani 1 1 d .
H43 H 0.3152 0.9126 1.0191 0.027 Uiso 1 1 calc R
C44 C 0.3888(9) 0.7518(8) 0.9559(6) 0.0280(19) Uani 1 1 d .
H44 H 0.3938 0.7204 1.0176 0.034 Uiso 1 1 calc R
C45 C 0.4273(8) 0.6849(8) 0.8655(6) 0.0209(16) Uani 1 1 d .
H45 H 0.4603 0.6084 0.8662 0.025 Uiso 1 1 calc R
C47 C 0.2856(9) 1.0301(8) 0.8626(7) 0.0294(19) Uani 1 1 d .
H47A H 0.3301 1.1087 0.9277 0.044 Uiso 1 1 calc R
H47B H 0.1865 1.0013 0.8584 0.044 Uiso 1 1 calc R
H47C H 0.3066 1.0589 0.7993 0.044 Uiso 1 1 calc R
O1W O 0.4732(6) 0.3676(6) 0.8387(4) 0.0283(13) Uani 1 1 d .
H1W1 H 0.4977 0.2937 0.8182 0.042 Uiso 1 1 d R
H2W1 H 0.4457 0.3899 0.7833 0.042 Uiso 1 1 d R
O2W O 0.5556(6) 0.1481(6) 0.7365(5) 0.0313(14) Uani 1 1 d .
H1W2 H 0.6023 0.0942 0.7472 0.047 Uiso 1 1 d R
H2W2 H 0.5772 0.1780 0.6835 0.047 Uiso 1 1 d R
O3W O 0.2772(6) -0.0004(6) 0.2068(5) 0.0348(15) Uani 1 1 d .
H1W3 H 0.3196 0.0729 0.2603 0.052 Uiso 1 1 d R
H2W3 H 0.2205 0.0183 0.1642 0.052 Uiso 1 1 d R
O4W O 0.3127(6) 0.4129(6) 0.9932(5) 0.0369(15) Uani 1 1 d .
H1W4 H 0.3646 0.4768 1.0496 0.055 Uiso 1 1 d R
H2W4 H 0.3609 0.3950 0.9451 0.055 Uiso 1 1 d R
O5WA O 0.819(3) 0.792(6) 0.9062(12) 0.061(15) Uani 0.64(9) 1 d P
O5WB O 0.855(5) 0.742(3) 0.912(2) 0.041(7) Uani 0.36(9) 1 d P
H1W5 H 0.8164 0.7761 0.9653 0.061 Uiso 1 1 d .
H2W5 H 0.7891 0.7219 0.8532 0.061 Uiso 1 1 d .
O6W O 1.0610(13) 0.9728(13) 1.0594(11) 0.045(4) Uani 0.50 1 d P
H1W6 H 1.0038 0.9079 1.0063 0.068 Uiso 0.50 1 d PR
H2W6 H 1.0881 1.0485 1.0417 0.068 Uiso 0.50 1 d PR
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'
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_1
_geom_angle_site_symmetry_3
O12 Re1 O14 171.91(18) . .
O12 Re1 O13 90.08(19) . .
O14 Re1 O13 90.44(19) . .
O12 Re1 O15 90.35(19) . .
O14 Re1 O15 88.38(19) . .
O13 Re1 O15 174.55(18) . .
O12 Re1 N1 85.5(2) . .
O14 Re1 N1 86.5(2) . .
O13 Re1 N1 88.2(2) . .
O15 Re1 N1 86.46(19) . .
O12 Re1 Re4 47.26(13) . 2_666
O14 Re1 Re4 140.67(13) . 2_666
O13 Re1 Re4 94.98(14) . 2_666
O15 Re1 Re4 89.30(13) . 2_666
N1 Re1 Re4 132.53(16) . 2_666
O12 Re1 Re5 85.45(13) . 2_666
O14 Re1 Re5 100.75(13) . 2_666
O13 Re1 Re5 46.90(13) . 2_666
O15 Re1 Re5 138.56(13) . 2_666
N1 Re1 Re5 134.00(15) . 2_666
Re4 Re1 Re5 58.36(2) 2_666 2_666
O12 Re1 Re4 140.36(13) . .
O14 Re1 Re4 47.72(13) . .
O13 Re1 Re4 89.10(13) . .
O15 Re1 Re4 94.03(14) . .
N1 Re1 Re4 134.09(16) . .
Re4 Re1 Re4 93.36(3) 2_666 .
Re5 Re1 Re4 65.69(3) 2_666 .
O12 Re1 Re5 99.96(13) . .
O14 Re1 Re5 84.94(14) . .
O13 Re1 Re5 138.52(13) . .
O15 Re1 Re5 46.65(13) . .
N1 Re1 Re5 132.43(15) . .
Re4 Re1 Re5 65.60(3) 2_666 .
Re5 Re1 Re5 93.56(3) 2_666 .
Re4 Re1 Re5 58.00(3) . .
O34 Re4 O12 94.30(19) . 2_666
O34 Re4 O14 94.14(19) . .
O12 Re4 O14 171.50(18) 2_666 .
O34 Re4 O45 176.2(2) . .
O12 Re4 O45 86.13(19) 2_666 .
O14 Re4 O45 85.38(18) . .
O34 Re4 N4 89.0(2) . .
O12 Re4 N4 89.7(2) 2_666 .
O14 Re4 N4 89.4(2) . .
O45 Re4 N4 87.2(2) . .
O34 Re4 Re5 137.56(15) . .
O12 Re4 Re5 87.37(13) 2_666 .
O14 Re4 Re5 87.10(14) . .
O45 Re4 Re5 46.19(14) . .
N4 Re4 Re5 133.42(15) . .
O34 Re4 Re1 89.89(14) . 2_666
O12 Re4 Re1 47.36(14) 2_666 2_666
O14 Re4 Re1 133.71(14) . 2_666
O45 Re4 Re1 93.15(13) . 2_666
N4 Re4 Re1 136.85(15) . 2_666
Re5 Re4 Re1 60.85(2) . 2_666
O34 Re4 Re1 89.16(15) . .
O12 Re4 Re1 133.76(14) 2_666 .
O14 Re4 Re1 47.43(14) . .
O45 Re4 Re1 93.25(14) . .
N4 Re4 Re1 136.46(15) . .
Re5 Re4 Re1 61.16(3) . .
Re1 Re4 Re1 86.64(3) 2_666 .
O34 Re4 Re5 47.36(15) . 2_666
O12 Re4 Re5 93.27(14) 2_666 2_666
O14 Re4 Re5 93.21(14) . 2_666
O45 Re4 Re5 136.38(14) . 2_666
N4 Re4 Re5 136.39(15) . 2_666
Re5 Re4 Re5 90.19(3) . 2_666
Re1 Re4 Re5 57.53(3) 2_666 2_666
Re1 Re4 Re5 56.98(3) . 2_666
O45 Re5 O13 100.3(2) . 2_666
O45 Re5 O15 99.4(2) . .
O13 Re5 O15 160.0(2) 2_666 .
O45 Re5 O34 178.51(19) . 2_666
O13 Re5 O34 79.82(18) 2_666 2_666
O15 Re5 O34 80.42(18) . 2_666
O45 Re5 N5 89.0(2) . .
O13 Re5 N5 90.0(2) 2_666 .
O15 Re5 N5 86.8(2) . .
O34 Re5 N5 89.5(2) 2_666 .
O45 Re5 Re4 51.74(14) . .
O13 Re5 Re4 97.74(14) 2_666 .
O15 Re5 Re4 97.15(14) . .
O34 Re5 Re4 129.74(12) 2_666 .
N5 Re5 Re4 140.72(16) . .
O45 Re5 Re1 97.15(14) . 2_666
O13 Re5 Re1 47.76(13) 2_666 2_666
O15 Re5 Re1 132.48(14) . 2_666
O34 Re5 Re1 84.05(12) 2_666 2_666
N5 Re5 Re1 137.78(14) . 2_666
Re4 Re5 Re1 60.79(2) . 2_666
O45 Re5 Re1 97.02(14) . .
O13 Re5 Re1 132.44(14) 2_666 .
O15 Re5 Re1 47.53(14) . .
O34 Re5 Re1 83.92(13) 2_666 .
N5 Re5 Re1 134.37(14) . .
Re4 Re5 Re1 60.84(3) . .
Re1 Re5 Re1 86.44(3) 2_666 .
O45 Re5 Re4 141.55(14) . 2_666
O13 Re5 Re4 83.45(14) 2_666 2_666
O15 Re5 Re4 83.35(14) . 2_666
O34 Re5 Re4 39.93(12) 2_666 2_666
N5 Re5 Re4 129.41(16) . 2_666
Re4 Re5 Re4 89.81(3) . 2_666
Re1 Re5 Re4 57.33(3) 2_666 2_666
Re1 Re5 Re4 56.87(3) . 2_666
Re4 O12 Re1 85.38(18) 2_666 .
Re5 O13 Re1 85.35(18) 2_666 .
Re1 O14 Re4 84.85(18) . .
Re5 O15 Re1 85.82(17) . .
Re4 O34 Re5 92.7(2) . 2_666
Re5 O45 Re4 82.07(18) . .
C11 N1 C15 119.3(6) . .
C11 N1 Re1 120.9(4) . .
C15 N1 Re1 119.8(5) . .
N1 C11 C12 122.6(6) . .
N1 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C13 C12 C11 117.2(7) . .
C13 C12 C17 122.6(7) . .
C11 C12 C17 120.2(7) . .
C14 C13 C12 120.5(7) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 119.4(7) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
N1 C15 C14 121.0(7) . .
N1 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C51 N5 C55 118.9(6) . .
C51 N5 Re5 119.9(5) . .
C55 N5 Re5 121.1(4) . .
N5 C51 C52 122.2(7) . .
N5 C51 H51 118.9 . .
C52 C51 H51 118.9 . .
C53 C52 C51 118.0(7) . .
C53 C52 C57 122.0(6) . .
C51 C52 C57 120.0(7) . .
C52 C53 C54 119.6(7) . .
C52 C53 H53 120.2 . .
C54 C53 H53 120.2 . .
C55 C54 C53 118.7(7) . .
C55 C54 H54 120.7 . .
C53 C54 H54 120.7 . .
N5 C55 C54 122.6(7) . .
N5 C55 H55 118.7 . .
C54 C55 H55 118.7 . .
C52 C57 H57A 109.5 . .
C52 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C52 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C45 N4 C41 117.9(6) . .
C45 N4 Re4 120.8(5) . .
C41 N4 Re4 121.2(5) . .
N4 C41 C42 124.1(7) . .
N4 C41 H41 118.0 . .
C42 C41 H41 118.0 . .
C41 C42 C43 117.4(7) . .
C41 C42 C47 121.8(7) . .
C43 C42 C47 120.8(7) . .
C42 C43 C44 118.9(7) . .
C42 C43 H43 120.6 . .
C44 C43 H43 120.6 . .
C45 C44 C43 119.9(7) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
N4 C45 C44 121.9(7) . .
N4 C45 H45 119.1 . .
C44 C45 H45 119.1 . .
C42 C47 H47A 109.5 . .
C42 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C42 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
H1W1 O1W H2W1 109.5 . .
H1W2 O2W H2W2 109.7 . .
H1W3 O3W H2W3 110.2 . .
H1W4 O4W H2W4 109.4 . .
O5WB O5WA H1W5 68.7 . .
O5WB O5WA H2W5 71.6 . .
H1W5 O5WA H2W5 115.3 . .
O5WA O5WB H1W5 61.5 . .
O5WA O5WB H2W5 59.2 . .
H1W5 O5WB H2W5 102.6 . .
H1W6 O6W H2W6 109.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 O12 1.952(5) .
Re1 O14 1.965(5) .
Re1 O13 1.966(5) .
Re1 O15 1.971(5) .
Re1 N1 2.164(5) .
Re1 Re4 2.6454(9) 2_666
Re1 Re5 2.6468(8) 2_666
Re1 Re4 2.6570(12) .
Re1 Re5 2.6651(13) .
Re4 O34 1.848(5) .
Re4 O12 1.949(4) 2_666
Re4 O14 1.974(4) .
Re4 O45 2.046(5) .
Re4 N4 2.156(6) .
Re4 Re5 2.5804(8) .
Re4 Re5 2.8766(13) 2_666
Re5 O45 1.880(5) .
Re5 O13 1.939(4) 2_666
Re5 O15 1.943(4) .
Re5 O34 2.119(5) 2_666
Re5 N5 2.156(6) .
O34 Re5 2.119(5) 2_666
N1 C11 1.351(9) .
N1 C15 1.353(9) .
C11 C12 1.395(9) .
C11 H11 0.9500 .
C12 C13 1.384(10) .
C12 C17 1.493(10) .
C13 C14 1.381(11) .
C13 H13 0.9500 .
C14 C15 1.383(9) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
N5 C51 1.343(8) .
N5 C55 1.347(9) .
C51 C52 1.402(9) .
C51 H51 0.9500 .
C52 C53 1.386(10) .
C52 C57 1.509(10) .
C53 C54 1.399(10) .
C53 H53 0.9500 .
C54 C55 1.369(10) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
N4 C45 1.339(9) .
N4 C41 1.353(8) .
C41 C42 1.375(10) .
C41 H41 0.9500 .
C42 C43 1.391(10) .
C42 C47 1.493(10) .
C43 C44 1.395(11) .
C43 H43 0.9500 .
C44 C45 1.372(11) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
O1W H1W1 0.8616 .
O1W H2W1 0.8611 .
O2W H1W2 0.8612 .
O2W H2W2 0.8613 .
O3W H1W3 0.8612 .
O3W H2W3 0.8610 .
O4W H1W4 0.8613 .
O4W H2W4 0.8613 .
O5WA O5WB 0.72(4) .
O5WA H1W5 0.8346 .
O5WA H2W5 0.8219 .
O5WB H1W5 0.8846 .
O5WB H2W5 0.9085 .
O6W H1W6 0.8613 .
O6W H2W6 0.8612 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O2W 0.86 1.90 2.736(8) 163.2 .
O1W H2W1 O14 0.86 1.89 2.754(7) 175.9 .
O2W H2W2 O15 0.86 2.08 2.854(7) 148.8 .
O2W H1W2 O3W 0.86 1.92 2.772(9) 170.0 2_656
O3W H1W3 O12 0.86 1.88 2.737(7) 173.8 .
O3W H2W3 O6W 0.86 1.89 2.695(13) 154.3 1_444
O3W H2W3 O5WA 0.86 2.50 3.23(7) 143.5 2_666
O4W H2W4 O1W 0.86 1.93 2.792(8) 176.3 .
O4W H1W4 O1W 0.86 2.08 2.926(8) 165.5 2_667
O5WA H2W5 O45 0.82 2.03 2.764(14) 148.0 .
O5WB H2W5 O45 0.91 2.03 2.90(4) 158.6 .
O5WA H1W5 O4W 0.83 2.29 2.90(4) 130.5 2_667
O5WB H1W5 O4W 0.88 2.29 2.67(4) 106.0 2_667
O6W H1W6 O5WA 0.86 2.05 2.869(19) 158.2 .
O6W H1W6 O5WB 0.86 1.98 2.83(3) 166.0 .
O6W H2W6 O5WA 0.86 1.60 2.32(5) 139.9 2_777
O6W H2W6 O5WB 0.86 2.00 2.77(3) 147.4 2_777
C11 H11 O14 0.95 2.56 3.003(8) 108.4 .
C14 H14 O34 0.95 2.55 3.323(8) 138.7 1_545
C14 H14 O15 0.95 2.57 3.448(9) 154.3 2_656
C15 H15 O12 0.95 2.48 2.927(8) 108.8 .
C43 H43 O3W 0.95 2.51 3.436(10) 164.2 1_566
C45 H45 O1W 0.95 2.48 3.400(9) 162.4 .
C54 H54 O14 0.95 2.57 3.324(9) 136.6 1_655
C54 H54 O34 0.95 2.40 3.284(9) 154.9 1_655
C55 H55 O13 0.95 2.58 3.073(8) 112.2 2_666
C57 H57A O3W 0.98 2.53 3.440(10) 155.0 2_656
