#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:13:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179367 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/64/4326469.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_4326469
loop_
_publ_author_name
'Cameron A. Lippert'
'Kenneth I. Hardcastle'
'Jake D. Soper'
_publ_contact_author_address
;School of Chemistry and Biochemistry
Georgia Institute of Technology
901 Atlantic Drive NW
Atlanta, GA  30332-0400
;
_publ_contact_author_email       jake.soper@chemistry.gatech.edu
_publ_contact_author_name        'Jake D. Soper'
_publ_contact_author_phone       404-894-4022
_publ_section_title
;
 Harnessing Redox-Active Ligands for Low-Barrier Radical Addition at
 Oxorhenium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9864
_journal_page_last               9878
_journal_paper_doi               10.1021/ic200923q
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C80 H100 N4 O6 Re2'
_chemical_formula_sum            'C80 H100 N4 O6 Re2'
_chemical_formula_weight         1586.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 102.387(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.507(8)
_cell_length_b                   14.111(4)
_cell_length_c                   10.667(3)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.43
_cell_volume                     3750.0(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37675
_diffrn_reflns_theta_full        30.41
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    3.278
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       plate
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.108
_refine_diff_density_max         3.229
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.204
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.503(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         11306
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0433
_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)+(0.0570P)²+26.3075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                9763
_reflns_number_total             11306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200923q_si_002_4.cif
_cod_data_source_block           '[Re2(O)2(ap)2(isq)2]'
_cod_original_cell_volume        3749.7(19)
_cod_database_code               4326469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
C1 C 0.4150(4) 0.0027(7) 0.8071(12) 0.038(3) Uani 1 1 d .
C2 C 0.3848(4) -0.0333(6) 0.7079(9) 0.0380(19) Uani 1 1 d .
H2A H 0.3968 -0.0314 0.6296 0.046 Uiso 1 1 calc R
C3 C 0.3340(4) -0.0764(8) 0.7069(15) 0.060(3) Uani 1 1 d .
H3A H 0.3120 -0.0977 0.6285 0.072 Uiso 1 1 calc R
C4 C 0.3176(4) -0.0865(8) 0.8177(12) 0.051(3) Uani 1 1 d .
H4A H 0.2862 -0.1229 0.8175 0.062 Uiso 1 1 calc R
C5 C 0.3449(4) -0.0454(8) 0.9349(13) 0.058(3) Uani 1 1 d .
H5A H 0.3304 -0.0480 1.0098 0.070 Uiso 1 1 calc R
C6 C 0.39404(12) -0.0006(2) 0.9361(3) 0.0345(17) Uani 1 1 d .
H6A H 0.4143 0.0270 1.0126 0.041 Uiso 1 1 calc R
C7 C 0.50131(12) 0.0104(2) 0.7687(3) 0.044(4) Uani 1 1 d RD
C8 C 0.51121(12) -0.0863(2) 0.7643(3) 0.0317(16) Uani 1 1 d RD
H8A H 0.4881 -0.1306 0.7941 0.038 Uiso 1 1 d R
C9 C 0.55460(12) -0.1187(2) 0.7168(3) 0.0325(16) Uani 1 1 d RD
C10 C 0.58809(12) -0.0544(2) 0.6737(3) 0.0368(18) Uiso 1 1 d RD
H10A H 0.6181 -0.0768 0.6408 0.044 Uiso 1 1 d R
C11 C 0.57819(12) 0.0422(2) 0.6781(3) 0.0270(14) Uani 1 1 d RD
C12 C 0.53480(12) 0.0747(2) 0.7256(3) 0.0251(14) Uani 1 1 d RD
C13 C 0.56819(12) -0.2252(2) 0.7171(3) 0.042(2) Uani 1 1 d R
C14 C 0.61818(12) -0.2414(2) 0.8124(3) 0.080(5) Uani 1 1 d R
H14A H 0.6129 -0.2241 0.8979 0.120 Uiso 1 1 calc R
H14B H 0.6469 -0.2025 0.7911 0.120 Uiso 1 1 calc R
H14C H 0.6281 -0.3085 0.8119 0.120 Uiso 1 1 calc R
C15 C 0.5764(6) -0.2538(7) 0.5817(12) 0.069(4) Uani 1 1 d .
H15A H 0.5859 -0.3211 0.5817 0.104 Uiso 1 1 calc R
H15B H 0.6053 -0.2156 0.5602 0.104 Uiso 1 1 calc R
H15C H 0.5431 -0.2426 0.5179 0.104 Uiso 1 1 calc R
C16 C 0.5257(5) -0.2880(7) 0.7521(15) 0.073(4) Uani 1 1 d .
H16A H 0.5202 -0.2703 0.8372 0.110 Uiso 1 1 calc R
H16B H 0.5372 -0.3543 0.7533 0.110 Uiso 1 1 calc R
H16C H 0.4920 -0.2802 0.6886 0.110 Uiso 1 1 calc R
C17 C 0.6169(3) 0.1179(6) 0.6385(7) 0.0356(18) Uani 1 1 d D
C18 C 0.5868(3) 0.1919(11) 0.5289(7) 0.0334(18) Uani 1 1 d D
H18A H 0.5685 0.1565 0.4529 0.050 Uiso 1 1 calc R
H18B H 0.6133 0.2348 0.5053 0.050 Uiso 1 1 calc R
H18C H 0.5603 0.2289 0.5626 0.050 Uiso 1 1 calc R
C19 C 0.6435(3) 0.1973(7) 0.7544(6) 0.0319(17) Uiso 1 1 d D
H19A H 0.6639 0.1635 0.8295 0.048 Uiso 1 1 calc R
H19B H 0.6146 0.2336 0.7790 0.048 Uiso 1 1 calc R
H19C H 0.6675 0.2406 0.7216 0.048 Uiso 1 1 calc R
C20 C 0.6626(4) 0.0643(7) 0.5872(10) 0.044(2) Uani 1 1 d D
H20A H 0.6463 0.0189 0.5207 0.066 Uiso 1 1 calc R
H20B H 0.6858 0.0304 0.6583 0.066 Uiso 1 1 calc R
H20C H 0.6840 0.1103 0.5510 0.066 Uiso 1 1 calc R
C21 C 0.5103(4) 0.3735(7) 0.7649(8) 0.0239(17) Uani 1 1 d .
C22 C 0.5632(3) 0.3891(6) 0.8556(9) 0.0361(18) Uani 1 1 d .
H22A H 0.5692 0.3640 0.9401 0.043 Uiso 1 1 calc R
C23 C 0.6040(3) 0.4406(7) 0.8160(11) 0.050(3) Uani 1 1 d .
H23A H 0.6359 0.4576 0.8759 0.060 Uiso 1 1 calc R
C24 C 0.5966(4) 0.4666(7) 0.6849(9) 0.045(2) Uiso 1 1 d .
H24A H 0.6256 0.4935 0.6543 0.054 Uiso 1 1 calc R
C25 C 0.5491(4) 0.4536(6) 0.6034(9) 0.0379(19) Uani 1 1 d .
H25A H 0.5441 0.4746 0.5170 0.046 Uiso 1 1 calc R
C26 C 0.50754(11) 0.4101(2) 0.6445(3) 0.0318(16) Uani 1 1 d .
H26A H 0.4742 0.4050 0.5847 0.038 Uiso 1 1 calc R
C27 C 0.42175(11) 0.3649(2) 0.7919(3) 0.045(4) Uani 1 1 d RD
C28 C 0.38127(11) 0.2985(2) 0.7892(3) 0.0259(14) Uani 1 1 d RD
C29 C 0.32829(11) 0.3280(2) 0.7742(3) 0.0281(15) Uani 1 1 d RD
C30 C 0.31579(11) 0.4239(2) 0.7618(3) 0.0354(19) Uani 1 1 d RD
H30A H 0.2792 0.4443 0.7514 0.043 Uiso 1 1 d R
C31 C 0.35627(11) 0.4903(2) 0.7645(3) 0.039(2) Uani 1 1 d RD
C32 C 0.40925(11) 0.4608(2) 0.7795(3) 0.0286(15) Uani 1 1 d RD
H32A H 0.4372 0.5067 0.7814 0.034 Uiso 1 1 d R
C33 C 0.28393(11) 0.2528(2) 0.7851(3) 0.044(2) Uani 1 1 d R
C34 C 0.27979(11) 0.1796(2) 0.6839(3) 0.057(3) Uani 1 1 d R
H34A H 0.3144 0.1475 0.6923 0.085 Uiso 1 1 calc R
H34B H 0.2699 0.2097 0.5993 0.085 Uiso 1 1 calc R
H34C H 0.2523 0.1332 0.6931 0.085 Uiso 1 1 calc R
C35 C 0.2960(4) 0.2080(9) 0.9187(9) 0.055(4) Uani 1 1 d .
H35A H 0.3308 0.1756 0.9331 0.083 Uiso 1 1 calc R
H35B H 0.2678 0.1621 0.9251 0.083 Uiso 1 1 calc R
H35C H 0.2971 0.2575 0.9836 0.083 Uiso 1 1 calc R
C36 C 0.2284(4) 0.3030(10) 0.7696(16) 0.080(5) Uani 1 1 d .
H36A H 0.2009 0.2560 0.7768 0.121 Uiso 1 1 calc R
H36B H 0.2191 0.3336 0.6853 0.121 Uiso 1 1 calc R
H36C H 0.2304 0.3509 0.8370 0.121 Uiso 1 1 calc R
C37 C 0.3406(3) 0.5955(6) 0.7637(8) 0.042(2) Uani 1 1 d D
C38 C 0.3008(5) 0.6193(9) 0.6413(11) 0.064(3) Uani 1 1 d D
H38A H 0.2695 0.5776 0.6323 0.096 Uiso 1 1 calc R
H38B H 0.3177 0.6103 0.5678 0.096 Uiso 1 1 calc R
H38C H 0.2894 0.6854 0.6443 0.096 Uiso 1 1 calc R
C39 C 0.3132(6) 0.6194(10) 0.8716(15) 0.085(5) Uani 1 1 d D
H39A H 0.2822 0.5776 0.8675 0.127 Uiso 1 1 calc R
H39B H 0.3011 0.6855 0.8633 0.127 Uiso 1 1 calc R
H39C H 0.3384 0.6108 0.9541 0.127 Uiso 1 1 calc R
C40 C 0.3887(4) 0.6640(9) 0.7742(15) 0.077(5) Uani 1 1 d D
H40A H 0.3759 0.7295 0.7738 0.116 Uiso 1 1 calc R
H40B H 0.4057 0.6541 0.7011 0.116 Uiso 1 1 calc R
H40C H 0.4148 0.6517 0.8543 0.116 Uiso 1 1 calc R
N1 N 0.4705(3) 0.0477(6) 0.8129(8) 0.0221(18) Uiso 1 1 d D
N2 N 0.4634(4) 0.3186(6) 0.8192(9) 0.027(2) Uiso 1 1 d .
O1 O 0.51982(17) 0.1700(4) 0.7319(4) 0.0250(10) Uiso 1 1 d .
O2 O 0.39746(19) 0.2067(3) 0.7913(4) 0.0240(10) Uiso 1 1 d .
O3 O 0.54347(13) 0.1790(6) 0.9772(3) 0.0164(7) Uiso 1 1 d .
Re1 Re 0.475039(7) 0.18508(4) 0.858075(17) 0.01701(6) 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'
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
C2 C1 N1 125.8(12) . .
C2 C1 C6 116.9(9) . .
N1 C1 C6 117.3(8) . .
C1 C2 C3 124.3(12) . .
C1 C2 H2A 117.9 . .
C3 C2 H2A 117.9 . .
C4 C3 C2 119.4(11) . .
C4 C3 H3A 120.3 . .
C2 C3 H3A 120.3 . .
C3 C4 C5 123.1(10) . .
C3 C4 H4A 118.5 . .
C5 C4 H4A 118.5 . .
C6 C5 C4 117.5(10) . .
C6 C5 H5A 121.3 . .
C4 C5 H5A 121.3 . .
C5 C6 C1 118.4(7) . .
C5 C6 H6A 120.8 . .
C1 C6 H6A 120.8 . .
N1 C7 C8 128.2(5) . .
N1 C7 C12 111.5(5) . .
C8 C7 C12 120.0 . .
C9 C8 C7 120.0 . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 C13 121.1 . .
C10 C9 C13 118.9 . .
C11 C10 C9 120.0 . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 C17 121.9(3) . .
C12 C11 C17 118.0(3) . .
C7 C12 C11 120.0 . .
C7 C12 O1 114.6(2) . .
C11 C12 O1 125.4(2) . .
C14 C13 C16 107.5(6) . .
C14 C13 C9 108.3 . .
C16 C13 C9 113.6(4) . .
C14 C13 C15 109.4(6) . .
C16 C13 C15 108.9(8) . .
C9 C13 C15 109.0(4) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C11 C17 C20 108.6(6) . .
C11 C17 C18 113.6(6) . .
C20 C17 C18 109.1(7) . .
C11 C17 C19 115.4(5) . .
C20 C17 C19 111.0(6) . .
C18 C17 C19 98.8(7) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C26 C21 C22 114.0(9) . .
C26 C21 N2 128.1(7) . .
C22 C21 N2 117.9(7) . .
C23 C22 C21 120.3(9) . .
C23 C22 H22A 119.8 . .
C21 C22 H22A 119.8 . .
C22 C23 C24 118.6(9) . .
C22 C23 H23A 120.7 . .
C24 C23 H23A 120.7 . .
C25 C24 C23 120.8(9) . .
C25 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
C24 C25 C26 120.3(8) . .
C24 C25 H25A 119.9 . .
C26 C25 H25A 119.9 . .
C21 C26 C25 125.4(6) . .
C21 C26 H26A 117.3 . .
C25 C26 H26A 117.3 . .
N2 C27 C28 104.3(4) . .
N2 C27 C32 135.2(4) . .
C28 C27 C32 120.0 . .
O2 C28 C27 114.9(2) . .
O2 C28 C29 124.9(2) . .
C27 C28 C29 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 C33 119.1 . .
C30 C29 C33 120.6 . .
C31 C30 C29 120.0 . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 C37 117.4(3) . .
C32 C31 C37 122.3(3) . .
C31 C32 C27 120.0 . .
C31 C32 H32A 120.0 . .
C27 C32 H32A 120.0 . .
C34 C33 C35 111.1(5) . .
C34 C33 C36 108.5(7) . .
C35 C33 C36 106.5(7) . .
C34 C33 C29 110.8 . .
C35 C33 C29 110.1(4) . .
C36 C33 C29 109.6(5) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C39 C37 C38 105.9(9) . .
C39 C37 C31 112.0(7) . .
C38 C37 C31 110.2(7) . .
C39 C37 C40 107.2(10) . .
C38 C37 C40 107.4(9) . .
C31 C37 C40 113.7(7) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C7 N1 C1 120.5(8) . .
C7 N1 Re1 122.9(6) . .
C1 N1 Re1 114.6(6) . .
C27 N2 C21 109.0(7) . .
C27 N2 Re1 130.7(6) . .
C21 N2 Re1 116.6(6) . .
C12 O1 Re1 110.0(3) . .
C28 O2 Re1 115.5(3) . .
Re1 O3 Re1 103.66(16) 2_657 .
O3 Re1 O3 76.11(16) 2_657 .
O3 Re1 N2 100.6(4) 2_657 .
O3 Re1 N2 105.0(4) . .
O3 Re1 O1 157.18(19) 2_657 .
O3 Re1 O1 82.48(16) . .
N2 Re1 O1 92.5(3) . .
O3 Re1 O2 85.01(17) 2_657 .
O3 Re1 O2 159.82(18) . .
N2 Re1 O2 71.2(3) . .
O1 Re1 O2 117.12(18) . .
O3 Re1 N1 99.5(3) 2_657 .
O3 Re1 N1 96.5(3) . .
N2 Re1 N1 153.4(2) . .
O1 Re1 N1 75.0(3) . .
O2 Re1 N1 93.5(3) . .
O3 Re1 Re1 38.31(10) 2_657 2_657
O3 Re1 Re1 38.03(10) . 2_657
N2 Re1 Re1 103.1(3) . 2_657
O1 Re1 Re1 120.47(13) . 2_657
O2 Re1 Re1 122.34(13) . 2_657
N1 Re1 Re1 103.4(3) . 2_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.274(13) .
C1 N1 1.539(14) .
C1 C6 1.581(15) .
C2 C3 1.430(13) .
C2 H2A 0.9500 .
C3 C4 1.343(17) .
C3 H3A 0.9500 .
C4 C5 1.419(17) .
C4 H4A 0.9500 .
C5 C6 1.401(9) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 N1 1.129(8) .
C7 C8 1.3900 .
C7 C12 1.3901 .
C8 C9 1.3900 .
C8 H8A 0.9601 .
C9 C10 1.3901 .
C9 C13 1.5426 .
C10 C11 1.3899 .
C10 H10A 0.9598 .
C11 C12 1.3901 .
C11 C17 1.573(9) .
C12 O1 1.404(6) .
C13 C14 1.4681 .
C13 C16 1.508(11) .
C13 C15 1.557(10) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C20 1.582(10) .
C17 C18 1.632(11) .
C17 C19 1.698(10) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C26 1.372(9) .
C21 C22 1.499(12) .
C21 N2 1.630(14) .
C22 C23 1.406(12) .
C22 H22A 0.9500 .
C23 C24 1.419(15) .
C23 H23A 0.9500 .
C24 C25 1.345(13) .
C24 H24A 0.9500 .
C25 C26 1.375(9) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 N2 1.228(10) .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 O2 1.358(5) .
C28 C29 1.3900 .
C29 C30 1.3900 .
C29 C33 1.5739 .
C30 C31 1.3900 .
C30 H30A 0.9600 .
C31 C32 1.3900 .
C31 C37 1.537(9) .
C32 H32A 0.9600 .
C33 C34 1.4815 .
C33 C35 1.528(10) .
C33 C36 1.560(11) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C39 1.509(11) .
C37 C38 1.510(11) .
C37 C40 1.545(12) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
N1 Re1 1.995(8) .
N2 Re1 1.938(9) .
O1 Re1 1.955(4) .
O2 Re1 1.978(5) .
O3 Re1 1.916(3) 2_657
O3 Re1 1.928(3) .
Re1 O3 1.916(3) 2_657
Re1 Re1 3.0223(9) 2_657
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_4
N1 C1 C2 C3 178.6(9) . .
C6 C1 C2 C3 -0.4(14) . .
C1 C2 C3 C4 -4.9(16) . .
C2 C3 C4 C5 8.6(17) . .
C3 C4 C5 C6 -6.7(16) . .
C4 C5 C6 C1 1.2(12) . .
C2 C1 C6 C5 2.1(12) . .
N1 C1 C6 C5 -176.9(8) . .
N1 C7 C8 C9 -173.6(6) . .
C12 C7 C8 C9 0.0 . .
C7 C8 C9 C10 0.0 . .
C7 C8 C9 C13 176.9 . .
C8 C9 C10 C11 0.0 . .
C13 C9 C10 C11 -177.0 . .
C9 C10 C11 C12 0.0 . .
C9 C10 C11 C17 176.1(3) . .
N1 C7 C12 C11 174.6(5) . .
C8 C7 C12 C11 0.0 . .
N1 C7 C12 O1 -7.0(5) . .
C8 C7 C12 O1 178.4(2) . .
C10 C11 C12 C7 0.0 . .
C17 C11 C12 C7 -176.3(3) . .
C10 C11 C12 O1 -178.2(3) . .
C17 C11 C12 O1 5.5(4) . .
C8 C9 C13 C14 -110.0 . .
C10 C9 C13 C14 67.0 . .
C8 C9 C13 C16 9.4(7) . .
C10 C9 C13 C16 -173.6(7) . .
C8 C9 C13 C15 131.1(6) . .
C10 C9 C13 C15 -52.0(6) . .
C10 C11 C17 C20 4.0(7) . .
C12 C11 C17 C20 -179.8(5) . .
C10 C11 C17 C18 125.7(5) . .
C12 C11 C17 C18 -58.1(6) . .
C10 C11 C17 C19 -121.3(5) . .
C12 C11 C17 C19 54.9(6) . .
C26 C21 C22 C23 2.4(12) . .
N2 C21 C22 C23 -176.4(9) . .
C21 C22 C23 C24 -8.0(15) . .
C22 C23 C24 C25 8.7(16) . .
C23 C24 C25 C26 -3.5(15) . .
C22 C21 C26 C25 3.2(10) . .
N2 C21 C26 C25 -178.2(7) . .
C24 C25 C26 C21 -2.7(12) . .
N2 C27 C28 O2 -12.0(5) . .
C32 C27 C28 O2 174.7(2) . .
N2 C27 C28 C29 173.3(5) . .
C32 C27 C28 C29 0.0 . .
O2 C28 C29 C30 -174.2(3) . .
C27 C28 C29 C30 0.0 . .
O2 C28 C29 C33 11.9(3) . .
C27 C28 C29 C33 -174.0 . .
C28 C29 C30 C31 0.0 . .
C33 C29 C30 C31 173.9 . .
C29 C30 C31 C32 0.0 . .
C29 C30 C31 C37 -174.1(4) . .
C30 C31 C32 C27 0.0 . .
C37 C31 C32 C27 173.8(4) . .
N2 C27 C32 C31 -170.7(6) . .
C28 C27 C32 C31 0.0 . .
C28 C29 C33 C34 -62.1 . .
C30 C29 C33 C34 123.9 . .
C28 C29 C33 C35 61.2(5) . .
C30 C29 C33 C35 -112.7(5) . .
C28 C29 C33 C36 178.1(7) . .
C30 C29 C33 C36 4.1(7) . .
C30 C31 C37 C39 55.2(10) . .
C32 C31 C37 C39 -118.8(9) . .
C30 C31 C37 C38 -62.4(8) . .
C32 C31 C37 C38 123.6(7) . .
C30 C31 C37 C40 176.9(7) . .
C32 C31 C37 C40 2.9(9) . .
C8 C7 N1 C1 -35.9(11) . .
C12 C7 N1 C1 150.0(7) . .
C8 C7 N1 Re1 161.1(3) . .
C12 C7 N1 Re1 -12.9(8) . .
C2 C1 N1 C7 -47.0(14) . .
C6 C1 N1 C7 132.0(9) . .
C2 C1 N1 Re1 117.3(10) . .
C6 C1 N1 Re1 -63.7(9) . .
C28 C27 N2 C21 154.9(5) . .
C32 C27 N2 C21 -33.3(10) . .
C28 C27 N2 Re1 -2.3(8) . .
C32 C27 N2 Re1 169.5(3) . .
C26 C21 N2 C27 -48.7(11) . .
C22 C21 N2 C27 129.9(8) . .
C26 C21 N2 Re1 112.1(8) . .
C22 C21 N2 Re1 -69.2(9) . .
C7 C12 O1 Re1 22.2(3) . .
C11 C12 O1 Re1 -159.46(10) . .
C27 C28 O2 Re1 20.8(3) . .
C29 C28 O2 Re1 -164.77(12) . .
Re1 O3 Re1 O3 -5.2(5) 2_657 2_657
Re1 O3 Re1 N2 92.2(4) 2_657 .
Re1 O3 Re1 O1 -177.3(4) 2_657 .
Re1 O3 Re1 O2 15.9(10) 2_657 .
Re1 O3 Re1 N1 -103.5(4) 2_657 .
C27 N2 Re1 O3 -70.4(8) . 2_657
C21 N2 Re1 O3 133.8(6) . 2_657
C27 N2 Re1 O3 -148.7(8) . .
C21 N2 Re1 O3 55.5(6) . .
C27 N2 Re1 O1 128.4(8) . .
C21 N2 Re1 O1 -27.4(6) . .
C27 N2 Re1 O2 10.5(7) . .
C21 N2 Re1 O2 -145.3(7) . .
C27 N2 Re1 N1 68.0(10) . .
C21 N2 Re1 N1 -87.8(9) . .
C27 N2 Re1 Re1 -109.5(8) . 2_657
C21 N2 Re1 Re1 94.7(6) . 2_657
C12 O1 Re1 O3 58.4(8) . 2_657
C12 O1 Re1 O3 78.6(4) . .
C12 O1 Re1 N2 -176.5(4) . .
C12 O1 Re1 O2 -106.4(3) . .
C12 O1 Re1 N1 -20.2(4) . .
C12 O1 Re1 Re1 76.7(3) . 2_657
C28 O2 Re1 O3 87.5(4) . 2_657
C28 O2 Re1 O3 67.0(9) . .
C28 O2 Re1 N2 -15.4(4) . .
C28 O2 Re1 O1 -98.4(3) . .
C28 O2 Re1 N1 -173.2(4) . .
C28 O2 Re1 Re1 78.5(3) . 2_657
C7 N1 Re1 O3 -136.6(7) . 2_657
C1 N1 Re1 O3 59.5(7) . 2_657
C7 N1 Re1 O3 -59.7(7) . .
C1 N1 Re1 O3 136.4(7) . .
C7 N1 Re1 N2 84.7(9) . .
C1 N1 Re1 N2 -79.2(10) . .
C7 N1 Re1 O1 20.7(7) . .
C1 N1 Re1 O1 -143.2(7) . .
C7 N1 Re1 O2 137.8(7) . .
C1 N1 Re1 O2 -26.0(7) . .
C7 N1 Re1 Re1 -97.7(7) . 2_657
C1 N1 Re1 Re1 98.4(7) . 2_657
