#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:02:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179228 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/48/4314819.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_4314819
loop_
_publ_author_name
'Henrik Braband'
'Sebastian Imstepf'
'Michael Felber'
'Bernhard Spingler'
'Roger Alberto'
_publ_section_title
;
 Triazacyclohexane (tach) Complexes of High-Valent Rhenium: Syntheses of
 [(R3tach)ReO3]+ (R = -CH3, -CH2C6H5) and Its Substitution Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1283
_journal_page_last               1285
_journal_paper_doi               10.1021/ic902114p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '[ReO3(Bn3tach)][ReO4]'
_chemical_formula_sum            'C88 H113 N9 O25 Re6'
_chemical_formula_weight         2814.07
_chemical_name_common            '[ReO3(Bn3tach)][ReO4]'
_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                 117.178(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6742(5)
_cell_length_b                   27.0169(5)
_cell_length_c                   20.3448(4)
_cell_measurement_reflns_used    16554
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.4348
_cell_measurement_theta_min      2.4638
_cell_volume                     9620.0(4)
_computing_cell_refinement       'CrysAlis RED (Oxford, 2007)'
_computing_data_collection       'CrysAlis RED (Oxford, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.2155
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            104940
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    7.595
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5416
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.474
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.722
_refine_ls_hydrogen_treatment    constrains
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         21695
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      0.724
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0084P)2^+0.0000P] where P=(Fo2+2Fc2)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0415
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                9395
_reflns_number_total             21695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902114p_si_001_1.cif
_cod_data_source_block           ssi_210909
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314819
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.409447(17) -0.241757(13) -0.013544(15) 0.03106(9) Uani 1 1 d . . .
O10 O 0.4690(2) -0.23954(18) -0.0527(2) 0.0397(13) Uani 1 1 d . . .
O20 O 0.3534(3) -0.29231(18) -0.0472(2) 0.0409(14) Uani 1 1 d . . .
O30 O 0.3525(3) -0.19072(18) -0.0405(2) 0.0395(14) Uani 1 1 d . . .
N1 N 0.4928(3) -0.2879(2) 0.0811(3) 0.0262(15) Uani 1 1 d . . .
N2 N 0.4983(3) -0.2033(2) 0.0886(3) 0.0229(15) Uani 1 1 d . . .
N3 N 0.4011(3) -0.2447(2) 0.0945(2) 0.0227(14) Uani 1 1 d . . .
C1 C 0.5487(4) -0.2467(3) 0.1137(3) 0.0265(19) Uani 1 1 d . . .
H1A H 0.5756 -0.2487 0.1684 0.032 Uiso 1 1 calc R . .
H1B H 0.5866 -0.2463 0.0945 0.032 Uiso 1 1 calc R . .
C2 C 0.4510(4) -0.2017(3) 0.1276(3) 0.0278(19) Uani 1 1 d . . .
H2A H 0.4823 -0.2056 0.1816 0.033 Uiso 1 1 calc R . .
H2B H 0.4214 -0.1705 0.1174 0.033 Uiso 1 1 calc R . .
C3 C 0.4447(4) -0.2903(2) 0.1202(3) 0.0282(19) Uani 1 1 d . . .
H3A H 0.4111 -0.3197 0.1052 0.034 Uiso 1 1 calc R . .
H3B H 0.4762 -0.2903 0.1745 0.034 Uiso 1 1 calc R . .
C4 C 0.5270(4) -0.3355(3) 0.0732(4) 0.0394(17) Uani 1 1 d U . .
H4A H 0.5453 -0.3311 0.0356 0.047 Uiso 1 1 calc R . .
H4B H 0.4868 -0.3612 0.0550 0.047 Uiso 1 1 calc R . .
C5 C 0.3269(3) -0.2441(3) 0.0976(3) 0.0312(19) Uani 1 1 d . . .
H5A H 0.2973 -0.2739 0.0725 0.037 Uiso 1 1 calc R . .
H5B H 0.2971 -0.2148 0.0703 0.037 Uiso 1 1 calc R . .
C6 C 0.5389(4) -0.1561(3) 0.0897(3) 0.0298(19) Uani 1 1 d . . .
H6A H 0.5004 -0.1297 0.0658 0.036 Uiso 1 1 calc R . .
H6B H 0.5668 -0.1606 0.0602 0.036 Uiso 1 1 calc R . .
C11 C 0.5929(5) -0.3533(3) 0.1443(4) 0.0407(17) Uani 1 1 d U . .
C12 C 0.6661(5) -0.3421(3) 0.1571(4) 0.0495(18) Uani 1 1 d U . .
H12 H 0.6747 -0.3235 0.1219 0.059 Uiso 1 1 calc R . .
C13 C 0.7269(5) -0.3582(3) 0.2215(4) 0.0570(19) Uani 1 1 d U . .
H13 H 0.7776 -0.3504 0.2307 0.068 Uiso 1 1 calc R . .
C14 C 0.7154(5) -0.3850(3) 0.2719(5) 0.062(2) Uani 1 1 d U . .
H14 H 0.7579 -0.3949 0.3165 0.074 Uiso 1 1 calc R . .
C15 C 0.6441(5) -0.3976(3) 0.2593(4) 0.0527(18) Uani 1 1 d U . .
H15 H 0.6367 -0.4176 0.2939 0.063 Uiso 1 1 calc R . .
C16 C 0.5802(5) -0.3810(3) 0.1944(4) 0.0451(17) Uani 1 1 d U . .
H16 H 0.5297 -0.3889 0.1857 0.054 Uiso 1 1 calc R . .
C21 C 0.5946(4) -0.1394(3) 0.1665(4) 0.0287(19) Uani 1 1 d . . .
C22 C 0.6668(5) -0.1606(3) 0.2020(5) 0.046(2) Uani 1 1 d . . .
H22 H 0.6823 -0.1836 0.1761 0.056 Uiso 1 1 calc R . .
C23 C 0.7159(6) -0.1487(3) 0.2736(5) 0.064(3) Uani 1 1 d . . .
H23 H 0.7648 -0.1639 0.2970 0.077 Uiso 1 1 calc R . .
C24 C 0.6959(5) -0.1155(4) 0.3120(5) 0.070(3) Uani 1 1 d . . .
H24 H 0.7300 -0.1081 0.3620 0.084 Uiso 1 1 calc R . .
C25 C 0.6269(5) -0.0931(4) 0.2779(5) 0.063(3) Uani 1 1 d . . .
H25 H 0.6133 -0.0693 0.3042 0.076 Uiso 1 1 calc R . .
C26 C 0.5752(4) -0.1045(3) 0.2049(4) 0.046(2) Uani 1 1 d . . .
H26 H 0.5270 -0.0883 0.1818 0.055 Uiso 1 1 calc R . .
C31 C 0.3364(3) -0.2426(3) 0.1762(3) 0.0291(19) Uani 1 1 d . . .
C32 C 0.3504(4) -0.2850(3) 0.2182(4) 0.039(2) Uani 1 1 d . . .
H32 H 0.3553 -0.3158 0.1982 0.046 Uiso 1 1 calc R . .
C33 C 0.3574(4) -0.2834(3) 0.2895(4) 0.041(2) Uani 1 1 d . . .
H33 H 0.3686 -0.3127 0.3184 0.050 Uiso 1 1 calc R . .
C34 C 0.3482(4) -0.2397(4) 0.3179(4) 0.047(2) Uani 1 1 d . . .
H34 H 0.3521 -0.2386 0.3662 0.057 Uiso 1 1 calc R . .
C35 C 0.3332(4) -0.1979(3) 0.2769(4) 0.049(2) Uani 1 1 d . . .
H35 H 0.3256 -0.1676 0.2964 0.059 Uiso 1 1 calc R . .
C36 C 0.3290(4) -0.1985(3) 0.2077(4) 0.046(2) Uani 1 1 d . . .
H36 H 0.3209 -0.1685 0.1810 0.055 Uiso 1 1 calc R . .
Re2 Re 0.239074(18) 0.100401(12) 0.164830(16) 0.03498(9) Uani 1 1 d . . .
O40 O 0.1942(3) 0.05470(18) 0.1021(2) 0.0461(15) Uani 1 1 d . . .
O50 O 0.2213(3) 0.15477(18) 0.1184(2) 0.0436(14) Uani 1 1 d . . .
O60 O 0.2008(2) 0.10313(18) 0.2250(2) 0.0396(14) Uani 1 1 d . . .
N4 N 0.3487(3) 0.0916(2) 0.1559(3) 0.0291(15) Uani 1 1 d . . .
N5 N 0.3291(3) 0.0460(2) 0.2407(3) 0.0239(15) Uani 1 1 d . . .
N6 N 0.3501(3) 0.1294(2) 0.2546(3) 0.0300(16) Uani 1 1 d . . .
C41 C 0.3671(4) 0.0422(3) 0.1920(3) 0.0267(19) Uani 1 1 d . . .
H41A H 0.4229 0.0373 0.2210 0.032 Uiso 1 1 calc R . .
H41B H 0.3452 0.0151 0.1555 0.032 Uiso 1 1 calc R . .
C42 C 0.3704(4) 0.0827(3) 0.2995(3) 0.0296(19) Uani 1 1 d . . .
H42A H 0.4262 0.0766 0.3240 0.036 Uiso 1 1 calc R . .
H42B H 0.3516 0.0831 0.3371 0.036 Uiso 1 1 calc R . .
C43 C 0.3904(4) 0.1305(3) 0.2083(3) 0.0264(18) Uani 1 1 d . . .
H43A H 0.3848 0.1629 0.1836 0.032 Uiso 1 1 calc R . .
H43B H 0.4453 0.1224 0.2372 0.032 Uiso 1 1 calc R . .
C44 C 0.3109(4) -0.0017(3) 0.2655(4) 0.0309(19) Uani 1 1 d . . .
H44A H 0.2766 -0.0211 0.2215 0.037 Uiso 1 1 calc R . .
H44B H 0.2831 0.0052 0.2945 0.037 Uiso 1 1 calc R . .
C45 C 0.3585(4) 0.1754(3) 0.2998(4) 0.034(2) Uani 1 1 d . . .
H45A H 0.3214 0.1740 0.3201 0.041 Uiso 1 1 calc R . .
H45B H 0.3460 0.2047 0.2672 0.041 Uiso 1 1 calc R . .
C46 C 0.3513(4) 0.0939(3) 0.0829(3) 0.039(2) Uani 1 1 d . . .
H46A H 0.3340 0.1270 0.0606 0.046 Uiso 1 1 calc R . .
H46B H 0.3157 0.0690 0.0489 0.046 Uiso 1 1 calc R . .
C51 C 0.3801(4) -0.0319(3) 0.3113(4) 0.0279(19) Uani 1 1 d . . .
C52 C 0.4101(5) -0.0644(3) 0.2804(4) 0.044(2) Uani 1 1 d . . .
H52 H 0.3857 -0.0690 0.2284 0.052 Uiso 1 1 calc R . .
C53 C 0.4751(5) -0.0905(3) 0.3233(5) 0.054(2) Uani 1 1 d . . .
H53 H 0.4946 -0.1131 0.3002 0.065 Uiso 1 1 calc R . .
C54 C 0.5124(5) -0.0850(4) 0.3978(5) 0.067(3) Uani 1 1 d . . .
H54 H 0.5585 -0.1023 0.4269 0.081 Uiso 1 1 calc R . .
C55 C 0.4808(5) -0.0532(3) 0.4301(5) 0.060(3) Uani 1 1 d . . .
H55 H 0.5048 -0.0491 0.4823 0.072 Uiso 1 1 calc R . .
C56 C 0.4151(5) -0.0275(3) 0.3873(4) 0.044(2) Uani 1 1 d . . .
H56 H 0.3934 -0.0065 0.4101 0.053 Uiso 1 1 calc R . .
C61 C 0.4380(4) 0.1813(3) 0.3626(4) 0.031(2) Uani 1 1 d . . .
C62 C 0.4529(5) 0.1685(3) 0.4337(4) 0.048(2) Uani 1 1 d . . .
H62 H 0.4124 0.1575 0.4433 0.057 Uiso 1 1 calc R . .
C63 C 0.5263(5) 0.1715(3) 0.4912(4) 0.045(2) Uani 1 1 d . . .
H63 H 0.5361 0.1628 0.5399 0.054 Uiso 1 1 calc R . .
C64 C 0.5844(5) 0.1870(3) 0.4775(4) 0.046(2) Uani 1 1 d . . .
H64 H 0.6349 0.1884 0.5168 0.056 Uiso 1 1 calc R . .
C65 C 0.5708(5) 0.2007(3) 0.4073(5) 0.057(3) Uani 1 1 d . . .
H65 H 0.6112 0.2116 0.3976 0.068 Uiso 1 1 calc R . .
C66 C 0.4961(5) 0.1979(3) 0.3510(4) 0.047(2) Uani 1 1 d . . .
H66 H 0.4857 0.2082 0.3027 0.056 Uiso 1 1 calc R . .
C71 C 0.4316(4) 0.0843(3) 0.0919(4) 0.037(2) Uani 1 1 d . . .
C72 C 0.4545(5) 0.0360(3) 0.0874(4) 0.048(2) Uani 1 1 d . . .
H72 H 0.4206 0.0092 0.0806 0.057 Uiso 1 1 calc R . .
C73 C 0.5257(5) 0.0267(3) 0.0926(4) 0.050(2) Uani 1 1 d . . .
H73 H 0.5412 -0.0064 0.0909 0.059 Uiso 1 1 calc R . .
C74 C 0.5746(5) 0.0657(4) 0.1002(4) 0.048(2) Uani 1 1 d . . .
H74 H 0.6230 0.0599 0.1019 0.058 Uiso 1 1 calc R . .
C75 C 0.5517(5) 0.1130(4) 0.1054(4) 0.049(2) Uani 1 1 d . . .
H75 H 0.5853 0.1399 0.1124 0.059 Uiso 1 1 calc R . .
C76 C 0.4808(5) 0.1218(3) 0.1006(4) 0.039(2) Uani 1 1 d . . .
H76 H 0.4659 0.1549 0.1034 0.047 Uiso 1 1 calc R . .
Re3 Re -0.186196(18) 0.085893(14) -0.333350(17) 0.04047(9) Uani 1 1 d . . .
O70 O -0.2345(3) 0.03378(18) -0.3785(2) 0.0407(14) Uani 1 1 d . . .
O80 O -0.2141(3) 0.10076(18) -0.2695(3) 0.0523(15) Uani 1 1 d . . .
O90 O -0.2104(3) 0.13318(19) -0.3962(3) 0.0608(17) Uani 1 1 d . . .
N7 N -0.0908(3) 0.0395(2) -0.2492(3) 0.0306(16) Uani 1 1 d . . .
N8 N -0.0694(3) 0.1200(2) -0.2673(3) 0.0414(17) Uani 1 1 d . . .
N9 N -0.0866(3) 0.0636(2) -0.3546(3) 0.0275(15) Uani 1 1 d . . .
C81 C -0.0431(4) 0.0822(3) -0.2069(4) 0.041(2) Uani 1 1 d . . .
H81A H 0.0121 0.0751 -0.1868 0.049 Uiso 1 1 calc R . .
H81B H -0.0546 0.0923 -0.1662 0.049 Uiso 1 1 calc R . .
C82 C -0.0410(4) 0.1077(3) -0.3207(4) 0.044(2) Uani 1 1 d . . .
H82A H -0.0515 0.1345 -0.3572 0.053 Uiso 1 1 calc R . .
H82B H 0.0143 0.1002 -0.2959 0.053 Uiso 1 1 calc R . .
C83 C -0.0611(4) 0.0221(3) -0.3003(4) 0.036(2) Uani 1 1 d . . .
H83A H -0.0844 -0.0097 -0.3239 0.044 Uiso 1 1 calc R . .
H83B H -0.0048 0.0188 -0.2751 0.044 Uiso 1 1 calc R . .
C84 C -0.1042(4) 0.0006(3) -0.2050(4) 0.034(2) Uani 1 1 d . . .
H84A H -0.1227 0.0166 -0.1724 0.041 Uiso 1 1 calc R . .
H84B H -0.1454 -0.0215 -0.2392 0.041 Uiso 1 1 calc R . .
C85 C -0.0578(5) 0.1724(3) -0.2435(5) 0.064(3) Uani 1 1 d . . .
H85A H -0.0666 0.1766 -0.1996 0.076 Uiso 1 1 calc R . .
H85B H -0.0944 0.1937 -0.2836 0.076 Uiso 1 1 calc R . .
C86 C -0.0882(4) 0.0505(3) -0.4257(4) 0.042(2) Uani 1 1 d . . .
H86A H -0.1134 0.0777 -0.4613 0.051 Uiso 1 1 calc R . .
H86B H -0.1199 0.0204 -0.4452 0.051 Uiso 1 1 calc R . .
C91 C -0.0370(4) -0.0301(3) -0.1590(4) 0.037(2) Uani 1 1 d . . .
C92 C -0.0283(5) -0.0755(4) -0.1864(5) 0.058(3) Uani 1 1 d . . .
H92 H -0.0658 -0.0856 -0.2339 0.070 Uiso 1 1 calc R . .
C93 C 0.0333(7) -0.1066(4) -0.1465(7) 0.090(4) Uani 1 1 d . . .
H93 H 0.0386 -0.1376 -0.1656 0.108 Uiso 1 1 calc R . .
C94 C 0.0854(7) -0.0905(6) -0.0795(8) 0.107(6) Uani 1 1 d . . .
H94 H 0.1278 -0.1113 -0.0512 0.129 Uiso 1 1 calc R . .
C95 C 0.0803(7) -0.0451(6) -0.0494(7) 0.111(5) Uani 1 1 d . . .
H95 H 0.1184 -0.0348 -0.0023 0.133 Uiso 1 1 calc R . .
C96 C 0.0173(5) -0.0155(4) -0.0910(5) 0.067(3) Uani 1 1 d . . .
H96 H 0.0120 0.0155 -0.0717 0.080 Uiso 1 1 calc R . .
C101 C 0.0289(9) 0.1879(4) -0.2235(5) 0.120(5) Uani 1 1 d . . .
C102 C 0.0867(6) 0.1765(5) -0.1517(6) 0.117(3) Uani 1 1 d U . .
H102 H 0.0779 0.1586 -0.1162 0.140 Uiso 1 1 calc R . .
C103 C 0.1640(6) 0.1963(5) -0.1381(6) 0.120(3) Uani 1 1 d U . .
H103 H 0.2067 0.1884 -0.0923 0.144 Uiso 1 1 calc R . .
C104 C 0.1767(6) 0.2243(4) -0.1860(6) 0.108(2) Uani 1 1 d U . .
H104 H 0.2266 0.2366 -0.1726 0.129 Uiso 1 1 calc R . .
C105 C 0.1204(6) 0.2346(5) -0.2513(6) 0.109(2) Uani 1 1 d U . .
H105 H 0.1297 0.2546 -0.2848 0.131 Uiso 1 1 calc R . .
C106 C 0.0511(6) 0.2176(5) -0.2708(6) 0.114(3) Uani 1 1 d U . .
H106 H 0.0126 0.2252 -0.3192 0.137 Uiso 1 1 calc R . .
C111 C -0.0117(4) 0.0413(3) -0.4215(4) 0.035(2) Uani 1 1 d . . .
C112 C 0.0220(5) -0.0045(3) -0.4067(4) 0.040(2) Uani 1 1 d . . .
H112 H -0.0041 -0.0320 -0.3997 0.048 Uiso 1 1 calc R . .
C113 C 0.0923(5) -0.0107(3) -0.4020(4) 0.042(2) Uani 1 1 d . . .
H113 H 0.1140 -0.0429 -0.3932 0.051 Uiso 1 1 calc R . .
C114 C 0.1336(5) 0.0280(3) -0.4097(4) 0.047(2) Uani 1 1 d . . .
H114 H 0.1832 0.0228 -0.4054 0.056 Uiso 1 1 calc R . .
C115 C 0.1007(4) 0.0748(3) -0.4240(4) 0.045(2) Uani 1 1 d . . .
H115 H 0.1275 0.1022 -0.4303 0.054 Uiso 1 1 calc R . .
C116 C 0.0298(4) 0.0811(3) -0.4288(3) 0.041(2) Uani 1 1 d . . .
H116 H 0.0080 0.1133 -0.4373 0.049 Uiso 1 1 calc R . .
Re10 Re 0.658122(18) -0.259627(13) -0.034478(17) 0.03988(9) Uani 1 1 d . . .
O91 O 0.7510(3) -0.2729(2) -0.0027(3) 0.083(2) Uani 1 1 d . . .
O92 O 0.6081(3) -0.31281(19) -0.0393(3) 0.0519(15) Uani 1 1 d . . .
O93 O 0.6501(3) -0.21880(18) 0.0256(3) 0.0525(16) Uani 1 1 d . . .
O94 O 0.6238(3) -0.2336(2) -0.1197(3) 0.0709(19) Uani 1 1 d . . .
Re11 Re 0.300568(18) -0.080944(13) 0.026831(17) 0.03862(9) Uani 1 1 d . . .
O95 O 0.3552(3) -0.4172(3) 0.1205(3) 0.087(2) Uani 1 1 d . . .
O96 O 0.2458(3) -0.4476(2) -0.0181(3) 0.082(2) Uani 1 1 d . . .
O97 O 0.2017(3) -0.4234(2) 0.0873(3) 0.086(2) Uani 1 1 d . . .
O98 O 0.2521(4) -0.3516(2) 0.0264(4) 0.118(3) Uani 1 1 d . . .
Re12 Re 0.263885(19) -0.410238(13) 0.054898(16) 0.03737(9) Uani 1 1 d . . .
O99 O 0.2605(3) -0.1331(2) 0.0391(3) 0.0634(17) Uani 1 1 d . . .
O100 O 0.3976(3) -0.0865(2) 0.0717(3) 0.0811(19) Uani 1 1 d . . .
O101 O 0.2703(3) -0.0709(2) -0.0650(2) 0.0621(17) Uani 1 1 d . . .
O102 O 0.2744(3) -0.0318(2) 0.0615(3) 0.083(2) Uani 1 1 d . . .
O121 O 0.5700(3) -0.2587(3) 0.2906(3) 0.074(2) Uani 1 1 d . . .
C122 C 0.6475(5) -0.2690(4) 0.3302(4) 0.066(3) Uani 1 1 d . . .
H12A H 0.6768 -0.2504 0.3096 0.079 Uiso 1 1 calc R . .
H12B H 0.6570 -0.3048 0.3282 0.079 Uiso 1 1 calc R . .
C123 C 0.6709(4) -0.2533(4) 0.4081(4) 0.076(3) Uani 1 1 d . . .
H12C H 0.7204 -0.2356 0.4291 0.091 Uiso 1 1 calc R . .
H12D H 0.6751 -0.2822 0.4397 0.091 Uiso 1 1 calc R . .
C124 C 0.6077(5) -0.2196(4) 0.4015(5) 0.093(4) Uani 1 1 d . . .
H12E H 0.5939 -0.2258 0.4419 0.112 Uiso 1 1 calc R . .
H12F H 0.6232 -0.1845 0.4036 0.112 Uiso 1 1 calc R . .
C125 C 0.5474(6) -0.2302(5) 0.3342(5) 0.119(5) Uani 1 1 d . . .
H12G H 0.5245 -0.1990 0.3081 0.143 Uiso 1 1 calc R . .
H12H H 0.5078 -0.2483 0.3418 0.143 Uiso 1 1 calc R . .
O131 O 0.5526(3) 0.0631(2) 0.3287(4) 0.076(2) Uani 1 1 d . . .
C132 C 0.6052(7) 0.0692(6) 0.3038(6) 0.159(7) Uani 1 1 d . . .
H13A H 0.6028 0.1034 0.2855 0.190 Uiso 1 1 calc R . .
H13B H 0.5947 0.0460 0.2625 0.190 Uiso 1 1 calc R . .
C133 C 0.6797(7) 0.0596(6) 0.3634(8) 0.160(7) Uani 1 1 d . . .
H13C H 0.6963 0.0255 0.3604 0.192 Uiso 1 1 calc R . .
H13D H 0.7176 0.0831 0.3619 0.192 Uiso 1 1 calc R . .
C134 C 0.6723(6) 0.0661(4) 0.4278(5) 0.100(4) Uani 1 1 d . . .
H13E H 0.6847 0.1005 0.4462 0.120 Uiso 1 1 calc R . .
H13F H 0.7063 0.0431 0.4671 0.120 Uiso 1 1 calc R . .
C135 C 0.5924(6) 0.0548(4) 0.4053(6) 0.092(4) Uani 1 1 d . . .
H13G H 0.5866 0.0199 0.4168 0.111 Uiso 1 1 calc R . .
H13H H 0.5723 0.0765 0.4316 0.111 Uiso 1 1 calc R . .
O141 O 0.1310(3) 0.0535(2) -0.1773(3) 0.0637(18) Uani 1 1 d . . .
C142 C 0.1651(5) 0.0579(4) -0.2242(4) 0.071(3) Uani 1 1 d . . .
H14A H 0.1651 0.0929 -0.2386 0.085 Uiso 1 1 calc R . .
H14B H 0.1369 0.0380 -0.2696 0.085 Uiso 1 1 calc R . .
C143 C 0.2451(5) 0.0393(3) -0.1818(4) 0.054(2) Uani 1 1 d . . .
H14C H 0.2475 0.0029 -0.1854 0.064 Uiso 1 1 calc R . .
H14D H 0.2796 0.0547 -0.1993 0.064 Uiso 1 1 calc R . .
C144 C 0.2644(5) 0.0550(3) -0.1058(4) 0.058(3) Uani 1 1 d . . .
H14E H 0.2819 0.0898 -0.0971 0.069 Uiso 1 1 calc R . .
H14F H 0.3045 0.0336 -0.0689 0.069 Uiso 1 1 calc R . .
C145 C 0.1884(5) 0.0489(4) -0.1027(5) 0.080(3) Uani 1 1 d . . .
H14G H 0.1857 0.0161 -0.0824 0.096 Uiso 1 1 calc R . .
H14H H 0.1824 0.0750 -0.0715 0.096 Uiso 1 1 calc R . .
C201 C -0.1202(7) 0.1598(6) -0.1014(8) 0.277(13) Uani 1 1 d D . .
H20A H -0.1336 0.1727 -0.1513 0.332 Uiso 1 1 calc R . .
H20B H -0.1654 0.1433 -0.1019 0.332 Uiso 1 1 calc R . .
C202 C -0.0927(7) 0.1965(5) -0.0490(6) 0.132(5) Uiso 1 1 d D . .
H20C H -0.1171 0.1939 -0.0160 0.158 Uiso 1 1 calc R . .
H20D H -0.1062 0.2292 -0.0737 0.158 Uiso 1 1 calc R . .
C203 C -0.0098(7) 0.1930(5) -0.0051(7) 0.150(5) Uiso 1 1 d D . .
H20E H 0.0149 0.2180 -0.0228 0.180 Uiso 1 1 calc R . .
H20F H 0.0043 0.2006 0.0472 0.180 Uiso 1 1 calc R . .
C204 C 0.0173(8) 0.1461(5) -0.0096(7) 0.171(6) Uiso 1 1 d D . .
H20G H 0.0310 0.1267 0.0360 0.205 Uiso 1 1 calc R . .
H20H H 0.0619 0.1479 -0.0197 0.205 Uiso 1 1 calc R . .
O205 O -0.0514(5) 0.1251(4) -0.0739(4) 0.155(4) Uani 1 1 d 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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O20 Re1 O10 107.6(2) . . ?
O20 Re1 O30 108.2(2) . . ?
O10 Re1 O30 108.4(2) . . ?
O20 Re1 N1 89.1(2) . . ?
O10 Re1 N1 91.8(2) . . ?
O30 Re1 N1 147.08(19) . . ?
O20 Re1 N2 145.95(19) . . ?
O10 Re1 N2 90.28(19) . . ?
O30 Re1 N2 92.5(2) . . ?
N1 Re1 N2 60.89(19) . . ?
O20 Re1 N3 92.37(19) . . ?
O10 Re1 N3 145.66(18) . . ?
O30 Re1 N3 90.67(19) . . ?
N1 Re1 N3 60.07(18) . . ?
N2 Re1 N3 59.80(18) . . ?
C3 N1 C1 108.3(5) . . ?
C3 N1 C4 116.6(5) . . ?
C1 N1 C4 114.5(5) . . ?
C3 N1 Re1 95.1(4) . . ?
C1 N1 Re1 93.9(4) . . ?
C4 N1 Re1 124.9(4) . . ?
C1 N2 C2 109.1(5) . . ?
C1 N2 C6 113.9(5) . . ?
C2 N2 C6 115.3(5) . . ?
C1 N2 Re1 94.0(4) . . ?
C2 N2 Re1 95.4(4) . . ?
C6 N2 Re1 125.9(4) . . ?
C3 N3 C2 110.1(5) . . ?
C3 N3 C5 115.0(5) . . ?
C2 N3 C5 115.8(5) . . ?
C3 N3 Re1 94.9(3) . . ?
C2 N3 Re1 95.0(3) . . ?
C5 N3 Re1 123.0(3) . . ?
N2 C1 N1 101.4(5) . . ?
N3 C2 N2 100.6(5) . . ?
N3 C3 N1 100.7(5) . . ?
N1 C4 C11 113.7(5) . . ?
N3 C5 C31 113.1(5) . . ?
N2 C6 C21 113.5(5) . . ?
C12 C11 C16 120.6(8) . . ?
C12 C11 C4 118.4(7) . . ?
C16 C11 C4 121.1(7) . . ?
C11 C12 C13 119.2(8) . . ?
C14 C13 C12 121.0(9) . . ?
C15 C14 C13 120.7(9) . . ?
C14 C15 C16 120.0(8) . . ?
C11 C16 C15 118.6(8) . . ?
C26 C21 C22 117.9(7) . . ?
C26 C21 C6 122.0(7) . . ?
C22 C21 C6 120.1(7) . . ?
C23 C22 C21 120.9(8) . . ?
C24 C23 C22 121.1(9) . . ?
C25 C24 C23 119.1(9) . . ?
C24 C25 C26 121.3(8) . . ?
C21 C26 C25 119.6(8) . . ?
C32 C31 C36 117.3(6) . . ?
C32 C31 C5 121.4(7) . . ?
C36 C31 C5 121.2(7) . . ?
C31 C32 C33 120.9(7) . . ?
C34 C33 C32 120.0(7) . . ?
C35 C34 C33 119.7(7) . . ?
C34 C35 C36 121.1(8) . . ?
C35 C36 C31 120.9(8) . . ?
O50 Re2 O40 107.9(2) . . ?
O50 Re2 O60 108.4(2) . . ?
O40 Re2 O60 108.7(2) . . ?
O50 Re2 N6 91.5(2) . . ?
O40 Re2 N6 147.0(2) . . ?
O60 Re2 N6 89.2(2) . . ?
O50 Re2 N4 90.4(2) . . ?
O40 Re2 N4 92.9(2) . . ?
O60 Re2 N4 144.39(19) . . ?
N6 Re2 N4 59.59(18) . . ?
O50 Re2 N5 146.8(2) . . ?
O40 Re2 N5 91.0(2) . . ?
O60 Re2 N5 90.17(19) . . ?
N6 Re2 N5 60.60(19) . . ?
N4 Re2 N5 60.73(18) . . ?
C43 N4 C41 111.0(5) . . ?
C43 N4 C46 115.5(5) . . ?
C41 N4 C46 114.4(5) . . ?
C43 N4 Re2 96.0(4) . . ?
C41 N4 Re2 94.7(3) . . ?
C46 N4 Re2 122.5(4) . . ?
C42 N5 C44 115.8(5) . . ?
C42 N5 C41 109.1(5) . . ?
C44 N5 C41 115.8(5) . . ?
C42 N5 Re2 95.0(4) . . ?
C44 N5 Re2 123.9(4) . . ?
C41 N5 Re2 93.8(4) . . ?
C43 N6 C42 109.4(5) . . ?
C43 N6 C45 115.5(5) . . ?
C42 N6 C45 113.3(5) . . ?
C43 N6 Re2 95.4(4) . . ?
C42 N6 Re2 95.2(4) . . ?
C45 N6 Re2 125.2(4) . . ?
N4 C41 N5 100.5(5) . . ?
N5 C42 N6 100.1(5) . . ?
N4 C43 N6 99.5(5) . . ?
N5 C44 C51 113.3(5) . . ?
N6 C45 C61 112.7(6) . . ?
N4 C46 C71 111.9(5) . . ?
C52 C51 C56 118.2(7) . . ?
C52 C51 C44 121.9(7) . . ?
C56 C51 C44 119.9(7) . . ?
C51 C52 C53 121.0(8) . . ?
C54 C53 C52 121.7(8) . . ?
C53 C54 C55 117.8(8) . . ?
C56 C55 C54 120.5(8) . . ?
C55 C56 C51 120.8(8) . . ?
C66 C61 C62 118.4(7) . . ?
C66 C61 C45 121.4(7) . . ?
C62 C61 C45 120.2(6) . . ?
C61 C62 C63 120.7(7) . . ?
C64 C63 C62 119.7(7) . . ?
C63 C64 C65 120.8(8) . . ?
C64 C65 C66 118.0(7) . . ?
C61 C66 C65 122.4(7) . . ?
C76 C71 C72 118.4(8) . . ?
C76 C71 C46 121.6(8) . . ?
C72 C71 C46 119.9(7) . . ?
C73 C72 C71 120.7(8) . . ?
C72 C73 C74 120.0(8) . . ?
C75 C74 C73 118.6(7) . . ?
C74 C75 C76 121.0(8) . . ?
C71 C76 C75 121.2(8) . . ?
O80 Re3 O70 108.4(2) . . ?
O80 Re3 O90 108.8(2) . . ?
O70 Re3 O90 108.4(2) . . ?
O80 Re3 N7 89.9(2) . . ?
O70 Re3 N7 90.9(2) . . ?
O90 Re3 N7 146.3(2) . . ?
O80 Re3 N8 92.6(2) . . ?
O70 Re3 N8 144.9(2) . . ?
O90 Re3 N8 90.0(2) . . ?
N7 Re3 N8 60.6(2) . . ?
O80 Re3 N9 145.9(2) . . ?
O70 Re3 N9 89.8(2) . . ?
O90 Re3 N9 91.5(2) . . ?
N7 Re3 N9 60.44(19) . . ?
N8 Re3 N9 59.4(2) . . ?
C84 N7 C83 115.9(5) . . ?
C84 N7 C81 116.1(5) . . ?
C83 N7 C81 107.7(5) . . ?
C84 N7 Re3 122.6(4) . . ?
C83 N7 Re3 95.8(4) . . ?
C81 N7 Re3 95.4(4) . . ?
C82 N8 C85 114.0(6) . . ?
C82 N8 C81 110.3(6) . . ?
C85 N8 C81 116.1(6) . . ?
C82 N8 Re3 95.4(4) . . ?
C85 N8 Re3 123.2(5) . . ?
C81 N8 Re3 94.9(4) . . ?
C82 N9 C86 113.1(5) . . ?
C82 N9 C83 109.7(5) . . ?
C86 N9 C83 113.3(6) . . ?
C82 N9 Re3 95.2(4) . . ?
C86 N9 Re3 128.0(4) . . ?
C83 N9 Re3 94.9(3) . . ?
N7 C81 N8 99.5(5) . . ?
N9 C82 N8 100.2(6) . . ?
N7 C83 N9 100.1(5) . . ?
C91 C84 N7 115.3(6) . . ?
N8 C85 C101 108.4(7) . . ?
N9 C86 C111 114.5(6) . . ?
C96 C91 C92 118.7(9) . . ?
C96 C91 C84 122.7(9) . . ?
C92 C91 C84 118.6(8) . . ?
C91 C92 C93 122.2(10) . . ?
C94 C93 C92 116.9(12) . . ?
C93 C94 C95 123.5(14) . . ?
C96 C95 C94 117.6(13) . . ?
C91 C96 C95 121.1(11) . . ?
C102 C101 C106 117.2(14) . . ?
C102 C101 C85 117.4(11) . . ?
C106 C101 C85 125.0(10) . . ?
C101 C102 C103 112.3(12) . . ?
C104 C103 C102 124.7(12) . . ?
C105 C104 C103 120.1(12) . . ?
C104 C105 C106 120.7(13) . . ?
C105 C106 C101 124.9(13) . . ?
C112 C111 C116 118.1(7) . . ?
C112 C111 C86 122.5(7) . . ?
C116 C111 C86 119.3(8) . . ?
C113 C112 C111 120.1(7) . . ?
C112 C113 C114 122.5(8) . . ?
C113 C114 C115 118.3(8) . . ?
C116 C115 C114 119.4(8) . . ?
C115 C116 C111 121.6(8) . . ?
O91 Re10 O94 109.7(3) . . ?
O91 Re10 O93 107.7(2) . . ?
O94 Re10 O93 109.8(3) . . ?
O91 Re10 O92 109.7(3) . . ?
O94 Re10 O92 109.7(2) . . ?
O93 Re10 O92 110.1(2) . . ?
O99 Re11 O102 110.0(3) . . ?
O99 Re11 O101 110.0(3) . . ?
O102 Re11 O101 108.2(3) . . ?
O99 Re11 O100 109.4(3) . . ?
O102 Re11 O100 109.0(3) . . ?
O101 Re11 O100 110.2(3) . . ?
O98 Re12 O97 109.1(3) . . ?
O98 Re12 O95 108.0(3) . . ?
O97 Re12 O95 111.8(3) . . ?
O98 Re12 O96 108.8(3) . . ?
O97 Re12 O96 108.7(3) . . ?
O95 Re12 O96 110.4(3) . . ?
C122 O121 C125 109.0(6) . . ?
O121 C122 C123 106.5(6) . . ?
C122 C123 C124 103.7(7) . . ?
C125 C124 C123 105.4(8) . . ?
C124 C125 O121 111.7(8) . . ?
C132 O131 C135 107.4(7) . . ?
O131 C132 C133 108.9(8) . . ?
C134 C133 C132 105.5(10) . . ?
C133 C134 C135 103.9(9) . . ?
O131 C135 C134 106.9(8) . . ?
C142 O141 C145 109.9(6) . . ?
O141 C142 C143 106.5(6) . . ?
C144 C143 C142 101.9(7) . . ?
C143 C144 C145 102.9(7) . . ?
O141 C145 C144 105.1(6) . . ?
C202 C201 O205 101.0(10) . . ?
C201 C202 C203 111.2(11) . . ?
C204 C203 C202 111.8(12) . . ?
C203 C204 O205 100.5(11) . . ?
C204 O205 C201 112.4(10) . . ?
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 O20 1.691(5) . ?
Re1 O10 1.691(4) . ?
Re1 O30 1.702(5) . ?
Re1 N1 2.251(5) . ?
Re1 N2 2.265(5) . ?
Re1 N3 2.280(4) . ?
N1 C3 1.490(7) . ?
N1 C1 1.491(8) . ?
N1 C4 1.494(8) . ?
N2 C1 1.466(8) . ?
N2 C2 1.475(7) . ?
N2 C6 1.500(8) . ?
N3 C3 1.455(7) . ?
N3 C2 1.470(7) . ?
N3 C5 1.490(7) . ?
C4 C11 1.514(9) . ?
C5 C31 1.523(8) . ?
C6 C21 1.511(8) . ?
C11 C12 1.376(10) . ?
C11 C16 1.377(9) . ?
C12 C13 1.381(9) . ?
C13 C14 1.355(10) . ?
C14 C15 1.351(10) . ?
C15 C16 1.417(9) . ?
C21 C26 1.386(9) . ?
C21 C22 1.388(9) . ?
C22 C23 1.369(10) . ?
C23 C24 1.360(11) . ?
C24 C25 1.352(11) . ?
C25 C26 1.398(9) . ?
C31 C32 1.381(9) . ?
C31 C36 1.390(9) . ?
C32 C33 1.394(8) . ?
C33 C34 1.361(9) . ?
C34 C35 1.354(10) . ?
C35 C36 1.371(9) . ?
Re2 O50 1.694(5) . ?
Re2 O40 1.704(5) . ?
Re2 O60 1.707(4) . ?
Re2 N6 2.253(5) . ?
Re2 N4 2.258(5) . ?
Re2 N5 2.275(5) . ?
N4 C43 1.455(7) . ?
N4 C41 1.487(8) . ?
N4 C46 1.509(7) . ?
N5 C42 1.478(7) . ?
N5 C44 1.486(7) . ?
N5 C41 1.494(7) . ?
N6 C43 1.481(7) . ?
N6 C42 1.503(8) . ?
N6 C45 1.508(8) . ?
C44 C51 1.493(9) . ?
C45 C61 1.510(9) . ?
C46 C71 1.528(9) . ?
C51 C52 1.360(9) . ?
C51 C56 1.380(9) . ?
C52 C53 1.368(10) . ?
C53 C54 1.359(10) . ?
C54 C55 1.389(10) . ?
C55 C56 1.371(10) . ?
C61 C66 1.346(9) . ?
C61 C62 1.381(9) . ?
C62 C63 1.384(9) . ?
C63 C64 1.359(9) . ?
C64 C65 1.378(9) . ?
C65 C66 1.393(10) . ?
C71 C76 1.357(10) . ?
C71 C72 1.396(10) . ?
C72 C73 1.379(10) . ?
C73 C74 1.388(10) . ?
C74 C75 1.374(10) . ?
C75 C76 1.374(9) . ?
Re3 O80 1.674(5) . ?
Re3 O70 1.712(4) . ?
Re3 O90 1.714(5) . ?
Re3 N7 2.256(5) . ?
Re3 N8 2.262(6) . ?
Re3 N9 2.272(5) . ?
N7 C84 1.483(7) . ?
N7 C83 1.484(7) . ?
N7 C81 1.489(8) . ?
N8 C82 1.469(8) . ?
N8 C85 1.479(9) . ?
N8 C81 1.497(8) . ?
N9 C82 1.459(8) . ?
N9 C86 1.475(7) . ?
N9 C83 1.490(8) . ?
C84 C91 1.476(9) . ?
C85 C101 1.618(15) . ?
C86 C111 1.490(9) . ?
C91 C96 1.363(10) . ?
C91 C92 1.390(10) . ?
C92 C93 1.392(11) . ?
C93 C94 1.350(13) . ?
C94 C95 1.395(16) . ?
C95 C96 1.391(14) . ?
C101 C102 1.415(13) . ?
C101 C106 1.464(14) . ?
C102 C103 1.515(13) . ?
C103 C104 1.344(14) . ?
C104 C105 1.314(12) . ?
C105 C106 1.317(12) . ?
C111 C112 1.372(10) . ?
C111 C116 1.398(9) . ?
C112 C113 1.354(9) . ?
C113 C114 1.374(9) . ?
C114 C115 1.389(10) . ?
C115 C116 1.365(9) . ?
Re10 O91 1.676(5) . ?
Re10 O94 1.700(5) . ?
Re10 O93 1.707(4) . ?
Re10 O92 1.718(5) . ?
Re11 O99 1.689(5) . ?
Re11 O102 1.690(5) . ?
Re11 O101 1.704(4) . ?
Re11 O100 1.705(5) . ?
O95 Re12 1.689(5) . ?
O96 Re12 1.694(5) . ?
O97 Re12 1.671(5) . ?
O98 Re12 1.666(6) . ?
O121 C122 1.389(8) . ?
O121 C125 1.392(9) . ?
C122 C123 1.495(9) . ?
C123 C124 1.497(10) . ?
C124 C125 1.372(10) . ?
O131 C132 1.354(10) . ?
O131 C135 1.407(9) . ?
C132 C133 1.435(12) . ?
C133 C134 1.395(12) . ?
C134 C135 1.455(11) . ?
O141 C142 1.399(8) . ?
O141 C145 1.424(8) . ?
C142 C143 1.496(9) . ?
C143 C144 1.477(9) . ?
C144 C145 1.533(9) . ?
C201 C202 1.373(12) . ?
C201 O205 1.528(11) . ?
C202 C203 1.462(11) . ?
C203 C204 1.395(13) . ?
C204 O205 1.499(11) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O20 Re1 N1 C3 -74.1(4) . . . . ?
O10 Re1 N1 C3 178.4(4) . . . . ?
O30 Re1 N1 C3 49.4(5) . . . . ?
N2 Re1 N1 C3 89.1(4) . . . . ?
N3 Re1 N1 C3 19.2(3) . . . . ?
O20 Re1 N1 C1 177.2(3) . . . . ?
O10 Re1 N1 C1 69.6(3) . . . . ?
O30 Re1 N1 C1 -59.4(5) . . . . ?
N2 Re1 N1 C1 -19.7(3) . . . . ?
N3 Re1 N1 C1 -89.6(4) . . . . ?
O20 Re1 N1 C4 53.6(5) . . . . ?
O10 Re1 N1 C4 -54.0(5) . . . . ?
O30 Re1 N1 C4 177.0(5) . . . . ?
N2 Re1 N1 C4 -143.3(6) . . . . ?
N3 Re1 N1 C4 146.8(6) . . . . ?
O20 Re1 N2 C1 51.2(5) . . . . ?
O10 Re1 N2 C1 -71.9(4) . . . . ?
O30 Re1 N2 C1 179.7(3) . . . . ?
N1 Re1 N2 C1 20.0(3) . . . . ?
N3 Re1 N2 C1 90.4(4) . . . . ?
O20 Re1 N2 C2 -58.5(5) . . . . ?
O10 Re1 N2 C2 178.4(4) . . . . ?
O30 Re1 N2 C2 70.0(4) . . . . ?
N1 Re1 N2 C2 -89.7(4) . . . . ?
N3 Re1 N2 C2 -19.3(4) . . . . ?
O20 Re1 N2 C6 174.7(5) . . . . ?
O10 Re1 N2 C6 51.6(5) . . . . ?
O30 Re1 N2 C6 -56.8(5) . . . . ?
N1 Re1 N2 C6 143.5(6) . . . . ?
N3 Re1 N2 C6 -146.2(6) . . . . ?
O20 Re1 N3 C3 68.0(4) . . . . ?
O10 Re1 N3 C3 -58.6(6) . . . . ?
O30 Re1 N3 C3 176.2(4) . . . . ?
N1 Re1 N3 C3 -19.6(4) . . . . ?
N2 Re1 N3 C3 -91.3(4) . . . . ?
O20 Re1 N3 C2 178.7(4) . . . . ?
O10 Re1 N3 C2 52.1(6) . . . . ?
O30 Re1 N3 C2 -73.1(4) . . . . ?
N1 Re1 N3 C2 91.0(4) . . . . ?
N2 Re1 N3 C2 19.4(3) . . . . ?
O20 Re1 N3 C5 -56.2(5) . . . . ?
O10 Re1 N3 C5 177.3(5) . . . . ?
O30 Re1 N3 C5 52.1(5) . . . . ?
N1 Re1 N3 C5 -143.8(6) . . . . ?
N2 Re1 N3 C5 144.6(6) . . . . ?
C2 N2 C1 N1 69.7(5) . . . . ?
C6 N2 C1 N1 -159.8(5) . . . . ?
Re1 N2 C1 N1 -27.5(4) . . . . ?
C3 N1 C1 N2 -69.0(6) . . . . ?
C4 N1 C1 N2 159.0(5) . . . . ?
Re1 N1 C1 N2 27.6(4) . . . . ?
C3 N3 C2 N2 70.4(5) . . . . ?
C5 N3 C2 N2 -157.0(5) . . . . ?
Re1 N3 C2 N2 -26.6(4) . . . . ?
C1 N2 C2 N3 -69.4(6) . . . . ?
C6 N2 C2 N3 161.0(5) . . . . ?
Re1 N2 C2 N3 26.8(5) . . . . ?
C2 N3 C3 N1 -70.5(5) . . . . ?
C5 N3 C3 N1 156.6(5) . . . . ?
Re1 N3 C3 N1 26.6(4) . . . . ?
C1 N1 C3 N3 68.8(6) . . . . ?
C4 N1 C3 N3 -160.4(5) . . . . ?
Re1 N1 C3 N3 -27.0(5) . . . . ?
C3 N1 C4 C11 -73.7(8) . . . . ?
C1 N1 C4 C11 54.1(8) . . . . ?
Re1 N1 C4 C11 168.2(5) . . . . ?
C3 N3 C5 C31 69.7(8) . . . . ?
C2 N3 C5 C31 -60.6(8) . . . . ?
Re1 N3 C5 C31 -175.9(5) . . . . ?
C1 N2 C6 C21 -66.1(7) . . . . ?
C2 N2 C6 C21 61.2(8) . . . . ?
Re1 N2 C6 C21 179.4(4) . . . . ?
N1 C4 C11 C12 -96.0(8) . . . . ?
N1 C4 C11 C16 85.5(9) . . . . ?
C16 C11 C12 C13 -1.2(11) . . . . ?
C4 C11 C12 C13 -179.8(6) . . . . ?
C11 C12 C13 C14 0.4(12) . . . . ?
C12 C13 C14 C15 1.7(12) . . . . ?
C13 C14 C15 C16 -2.8(12) . . . . ?
C12 C11 C16 C15 0.1(11) . . . . ?
C4 C11 C16 C15 178.6(6) . . . . ?
C14 C15 C16 C11 1.9(11) . . . . ?
N2 C6 C21 C26 -97.1(8) . . . . ?
N2 C6 C21 C22 80.4(8) . . . . ?
C26 C21 C22 C23 2.6(11) . . . . ?
C6 C21 C22 C23 -175.0(7) . . . . ?
C21 C22 C23 C24 -0.8(13) . . . . ?
C22 C23 C24 C25 -1.4(14) . . . . ?
C23 C24 C25 C26 1.6(14) . . . . ?
C22 C21 C26 C25 -2.4(11) . . . . ?
C6 C21 C26 C25 175.2(6) . . . . ?
C24 C25 C26 C21 0.3(12) . . . . ?
N3 C5 C31 C32 -82.0(8) . . . . ?
N3 C5 C31 C36 100.0(8) . . . . ?
C36 C31 C32 C33 -0.5(10) . . . . ?
C5 C31 C32 C33 -178.7(6) . . . . ?
C31 C32 C33 C34 2.0(11) . . . . ?
C32 C33 C34 C35 -1.0(12) . . . . ?
C33 C34 C35 C36 -1.5(12) . . . . ?
C34 C35 C36 C31 3.0(12) . . . . ?
C32 C31 C36 C35 -1.9(11) . . . . ?
C5 C31 C36 C35 176.2(7) . . . . ?
O50 Re2 N4 C43 71.5(4) . . . . ?
O40 Re2 N4 C43 179.5(4) . . . . ?
O60 Re2 N4 C43 -52.1(6) . . . . ?
N6 Re2 N4 C43 -20.0(4) . . . . ?
N5 Re2 N4 C43 -91.1(4) . . . . ?
O50 Re2 N4 C41 -176.8(4) . . . . ?
O40 Re2 N4 C41 -68.9(4) . . . . ?
O60 Re2 N4 C41 59.6(5) . . . . ?
N6 Re2 N4 C41 91.7(4) . . . . ?
N5 Re2 N4 C41 20.6(3) . . . . ?
O50 Re2 N4 C46 -53.9(6) . . . . ?
O40 Re2 N4 C46 54.0(6) . . . . ?
O60 Re2 N4 C46 -177.5(5) . . . . ?
N6 Re2 N4 C46 -145.4(6) . . . . ?
N5 Re2 N4 C46 143.5(6) . . . . ?
O50 Re2 N5 C42 56.0(5) . . . . ?
O40 Re2 N5 C42 -178.1(3) . . . . ?
O60 Re2 N5 C42 -69.5(3) . . . . ?
N6 Re2 N5 C42 19.5(3) . . . . ?
N4 Re2 N5 C42 89.0(3) . . . . ?
O50 Re2 N5 C44 -178.2(4) . . . . ?
O40 Re2 N5 C44 -52.3(5) . . . . ?
O60 Re2 N5 C44 56.3(5) . . . . ?
N6 Re2 N5 C44 145.3(5) . . . . ?
N4 Re2 N5 C44 -145.2(5) . . . . ?
O50 Re2 N5 C41 -53.5(5) . . . . ?
O40 Re2 N5 C41 72.3(4) . . . . ?
O60 Re2 N5 C41 -179.0(4) . . . . ?
N6 Re2 N5 C41 -90.0(4) . . . . ?
N4 Re2 N5 C41 -20.5(3) . . . . ?
O50 Re2 N6 C43 -70.1(4) . . . . ?
O40 Re2 N6 C43 57.0(6) . . . . ?
O60 Re2 N6 C43 -178.5(4) . . . . ?
N4 Re2 N6 C43 19.6(4) . . . . ?
N5 Re2 N6 C43 90.9(4) . . . . ?
O50 Re2 N6 C42 179.8(3) . . . . ?
O40 Re2 N6 C42 -53.1(5) . . . . ?
O60 Re2 N6 C42 71.4(3) . . . . ?
N4 Re2 N6 C42 -90.5(4) . . . . ?
N5 Re2 N6 C42 -19.2(3) . . . . ?
O50 Re2 N6 C45 56.5(5) . . . . ?
O40 Re2 N6 C45 -176.4(4) . . . . ?
O60 Re2 N6 C45 -51.9(5) . . . . ?
N4 Re2 N6 C45 146.1(6) . . . . ?
N5 Re2 N6 C45 -142.6(5) . . . . ?
C43 N4 C41 N5 69.9(6) . . . . ?
C46 N4 C41 N5 -157.4(5) . . . . ?
Re2 N4 C41 N5 -28.4(4) . . . . ?
C42 N5 C41 N4 -68.5(6) . . . . ?
C44 N5 C41 N4 158.8(5) . . . . ?
Re2 N5 C41 N4 28.1(4) . . . . ?
C44 N5 C42 N6 -157.9(5) . . . . ?
C41 N5 C42 N6 69.4(6) . . . . ?
Re2 N5 C42 N6 -26.3(4) . . . . ?
C43 N6 C42 N5 -71.0(6) . . . . ?
C45 N6 C42 N5 158.6(5) . . . . ?
Re2 N6 C42 N5 26.6(4) . . . . ?
C41 N4 C43 N6 -70.3(6) . . . . ?
C46 N4 C43 N6 157.5(5) . . . . ?
Re2 N4 C43 N6 27.0(5) . . . . ?
C42 N6 C43 N4 70.4(6) . . . . ?
C45 N6 C43 N4 -160.3(5) . . . . ?
Re2 N6 C43 N4 -27.0(5) . . . . ?
C42 N5 C44 C51 -67.3(7) . . . . ?
C41 N5 C44 C51 62.2(7) . . . . ?
Re2 N5 C44 C51 176.5(4) . . . . ?
C43 N6 C45 C61 -70.5(7) . . . . ?
C42 N6 C45 C61 56.8(7) . . . . ?
Re2 N6 C45 C61 171.9(4) . . . . ?
C43 N4 C46 C71 66.7(8) . . . . ?
C41 N4 C46 C71 -63.9(8) . . . . ?
Re2 N4 C46 C71 -177.1(5) . . . . ?
N5 C44 C51 C52 -87.9(8) . . . . ?
N5 C44 C51 C56 92.4(8) . . . . ?
C56 C51 C52 C53 -2.6(11) . . . . ?
C44 C51 C52 C53 177.8(7) . . . . ?
C51 C52 C53 C54 -0.4(13) . . . . ?
C52 C53 C54 C55 2.5(14) . . . . ?
C53 C54 C55 C56 -1.5(13) . . . . ?
C54 C55 C56 C51 -1.5(13) . . . . ?
C52 C51 C56 C55 3.5(11) . . . . ?
C44 C51 C56 C55 -176.8(7) . . . . ?
N6 C45 C61 C66 77.6(9) . . . . ?
N6 C45 C61 C62 -100.8(7) . . . . ?
C66 C61 C62 C63 -1.6(12) . . . . ?
C45 C61 C62 C63 176.9(7) . . . . ?
C61 C62 C63 C64 -0.3(12) . . . . ?
C62 C63 C64 C65 1.2(12) . . . . ?
C63 C64 C65 C66 -0.2(12) . . . . ?
C62 C61 C66 C65 2.8(12) . . . . ?
C45 C61 C66 C65 -175.7(7) . . . . ?
C64 C65 C66 C61 -1.9(12) . . . . ?
N4 C46 C71 C76 -93.6(8) . . . . ?
N4 C46 C71 C72 89.8(8) . . . . ?
C76 C71 C72 C73 0.8(11) . . . . ?
C46 C71 C72 C73 177.6(6) . . . . ?
C71 C72 C73 C74 -1.9(12) . . . . ?
C72 C73 C74 C75 2.6(12) . . . . ?
C73 C74 C75 C76 -2.2(12) . . . . ?
C72 C71 C76 C75 -0.5(11) . . . . ?
C46 C71 C76 C75 -177.1(6) . . . . ?
C74 C75 C76 C71 1.2(12) . . . . ?
O80 Re3 N7 C84 52.7(5) . . . . ?
O70 Re3 N7 C84 -55.7(5) . . . . ?
O90 Re3 N7 C84 178.0(5) . . . . ?
N8 Re3 N7 C84 145.8(6) . . . . ?
N9 Re3 N7 C84 -144.9(6) . . . . ?
O80 Re3 N7 C83 178.5(4) . . . . ?
O70 Re3 N7 C83 70.2(4) . . . . ?
O90 Re3 N7 C83 -56.2(6) . . . . ?
N8 Re3 N7 C83 -88.4(4) . . . . ?
N9 Re3 N7 C83 -19.1(4) . . . . ?
O80 Re3 N7 C81 -73.0(4) . . . . ?
O70 Re3 N7 C81 178.6(4) . . . . ?
O90 Re3 N7 C81 52.3(6) . . . . ?
N8 Re3 N7 C81 20.0(4) . . . . ?
N9 Re3 N7 C81 89.4(4) . . . . ?
O80 Re3 N8 C82 179.5(4) . . . . ?
O70 Re3 N8 C82 51.6(6) . . . . ?
O90 Re3 N8 C82 -71.7(4) . . . . ?
N7 Re3 N8 C82 91.1(4) . . . . ?
N9 Re3 N8 C82 20.0(4) . . . . ?
O80 Re3 N8 C85 -57.2(6) . . . . ?
O70 Re3 N8 C85 174.9(5) . . . . ?
O90 Re3 N8 C85 51.6(6) . . . . ?
N7 Re3 N8 C85 -145.6(7) . . . . ?
N9 Re3 N8 C85 143.3(7) . . . . ?
O80 Re3 N8 C81 68.5(4) . . . . ?
O70 Re3 N8 C81 -59.4(6) . . . . ?
O90 Re3 N8 C81 177.3(4) . . . . ?
N7 Re3 N8 C81 -19.9(4) . . . . ?
N9 Re3 N8 C81 -91.0(4) . . . . ?
O80 Re3 N9 C82 -58.8(6) . . . . ?
O70 Re3 N9 C82 177.4(4) . . . . ?
O90 Re3 N9 C82 69.0(4) . . . . ?
N7 Re3 N9 C82 -91.4(4) . . . . ?
N8 Re3 N9 C82 -20.1(4) . . . . ?
O80 Re3 N9 C86 176.4(5) . . . . ?
O70 Re3 N9 C86 52.6(6) . . . . ?
O90 Re3 N9 C86 -55.9(6) . . . . ?
N7 Re3 N9 C86 143.7(6) . . . . ?
N8 Re3 N9 C86 -145.0(6) . . . . ?
O80 Re3 N9 C83 51.6(6) . . . . ?
O70 Re3 N9 C83 -72.2(4) . . . . ?
O90 Re3 N9 C83 179.4(4) . . . . ?
N7 Re3 N9 C83 19.0(4) . . . . ?
N8 Re3 N9 C83 90.3(4) . . . . ?
C84 N7 C81 N8 -157.6(5) . . . . ?
C83 N7 C81 N8 70.7(6) . . . . ?
Re3 N7 C81 N8 -27.2(5) . . . . ?
C82 N8 C81 N7 -70.5(6) . . . . ?
C85 N8 C81 N7 157.9(6) . . . . ?
Re3 N8 C81 N7 27.1(5) . . . . ?
C86 N9 C82 N8 162.9(5) . . . . ?
C83 N9 C82 N8 -69.6(6) . . . . ?
Re3 N9 C82 N8 27.6(5) . . . . ?
C85 N8 C82 N9 -157.8(6) . . . . ?
C81 N8 C82 N9 69.5(7) . . . . ?
Re3 N8 C82 N9 -27.7(5) . . . . ?
C84 N7 C83 N9 156.7(5) . . . . ?
C81 N7 C83 N9 -71.5(6) . . . . ?
Re3 N7 C83 N9 26.1(5) . . . . ?
C82 N9 C83 N7 71.5(6) . . . . ?
C86 N9 C83 N7 -161.0(5) . . . . ?
Re3 N9 C83 N7 -25.9(5) . . . . ?
C83 N7 C84 C91 56.9(8) . . . . ?
C81 N7 C84 C91 -70.9(8) . . . . ?
Re3 N7 C84 C91 173.2(5) . . . . ?
C82 N8 C85 C101 -46.4(9) . . . . ?
C81 N8 C85 C101 83.5(8) . . . . ?
Re3 N8 C85 C101 -160.8(5) . . . . ?
C82 N9 C86 C111 58.2(9) . . . . ?
C83 N9 C86 C111 -67.4(8) . . . . ?
Re3 N9 C86 C111 175.6(5) . . . . ?
N7 C84 C91 C96 82.8(8) . . . . ?
N7 C84 C91 C92 -96.6(8) . . . . ?
C96 C91 C92 C93 0.5(12) . . . . ?
C84 C91 C92 C93 -180.0(7) . . . . ?
C91 C92 C93 C94 -0.4(13) . . . . ?
C92 C93 C94 C95 -0.4(16) . . . . ?
C93 C94 C95 C96 0.9(18) . . . . ?
C92 C91 C96 C95 0.0(12) . . . . ?
C84 C91 C96 C95 -179.4(8) . . . . ?
C94 C95 C96 C91 -0.7(15) . . . . ?
N8 C85 C101 C102 -84.3(10) . . . . ?
N8 C85 C101 C106 103.0(10) . . . . ?
C106 C101 C102 C103 -2.3(14) . . . . ?
C85 C101 C102 C103 -175.6(8) . . . . ?
C101 C102 C103 C104 4.1(16) . . . . ?
C102 C103 C104 C105 -2.8(18) . . . . ?
C103 C104 C105 C106 -0.4(18) . . . . ?
C104 C105 C106 C101 2.0(19) . . . . ?
C102 C101 C106 C105 -0.4(17) . . . . ?
C85 C101 C106 C105 172.3(10) . . . . ?
N9 C86 C111 C112 89.0(9) . . . . ?
N9 C86 C111 C116 -87.4(8) . . . . ?
C116 C111 C112 C113 -2.3(11) . . . . ?
C86 C111 C112 C113 -178.7(6) . . . . ?
C111 C112 C113 C114 1.8(11) . . . . ?
C112 C113 C114 C115 -1.1(11) . . . . ?
C113 C114 C115 C116 1.0(11) . . . . ?
C114 C115 C116 C111 -1.6(11) . . . . ?
C112 C111 C116 C115 2.2(11) . . . . ?
C86 C111 C116 C115 178.7(6) . . . . ?
C125 O121 C122 C123 10.5(11) . . . . ?
O121 C122 C123 C124 -17.8(10) . . . . ?
C122 C123 C124 C125 18.7(12) . . . . ?
C123 C124 C125 O121 -13.3(13) . . . . ?
C122 O121 C125 C124 1.9(13) . . . . ?
C135 O131 C132 C133 6.0(15) . . . . ?
O131 C132 C133 C134 -21.6(17) . . . . ?
C132 C133 C134 C135 27.2(15) . . . . ?
C132 O131 C135 C134 11.1(13) . . . . ?
C133 C134 C135 O131 -24.1(13) . . . . ?
C145 O141 C142 C143 18.8(10) . . . . ?
O141 C142 C143 C144 -34.4(9) . . . . ?
C142 C143 C144 C145 35.6(9) . . . . ?
C142 O141 C145 C144 4.2(10) . . . . ?
C143 C144 C145 O141 -25.5(9) . . . . ?
O205 C201 C202 C203 14.2(18) . . . . ?
C201 C202 C203 C204 -20(2) . . . . ?
C202 C203 C204 O205 13.7(16) . . . . ?
C203 C204 O205 C201 -4.9(16) . . . . ?
C202 C201 O205 C204 -5.9(17) . . . . ?
