#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:09:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179048 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/10/4301097.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_4301097
loop_
_publ_author_name
'Sylvie Choua'
'Jean-Pierre Djukic'
'Jérôme Dalléry'
'André Bieber'
'Richard Welter'
'Jean-Paul Gisselbrecht'
'Philippe Turek'
'Louis Ricard'
_publ_contact_author_address
;Institut de Chimie de Strasbourg 
CNRS
Universite Louis Pasteur
4 rue Blaise Pascal 
67000 Strasbourg 
France
;
_publ_contact_author_email       choua@chimie.u-strasbg.fr
_publ_contact_author_name        'Sylvie CHOUA'
_publ_section_title
;
Stable and Highly Persistent Quinoxaline-Centered Metalloorganic Radical
Anions: Preparation, Structural, Spectroscopic, and Computational
Investigations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              149
_journal_page_last               163
_journal_paper_doi               10.1021/ic801434h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H22 N2 O7 Re2, C H2 Cl2'
_chemical_formula_sum            'C41 H24 Cl2 N2 O7 Re2'
_chemical_formula_weight         1099.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.64(5)
_cell_angle_beta                 102.18(5)
_cell_angle_gamma                112.15(5)
_cell_formula_units_Z            2
_cell_length_a                   12.016(2)
_cell_length_b                   12.949(2)
_cell_length_c                   13.764(3)
_cell_measurement_reflns_used    5323
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1842.9(13)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'π 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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14655
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    6.762
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.788
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                8148
_reflns_number_total             10633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801434h_si_001_3.cif
_cod_data_source_block           3b
_cod_database_code               4301097
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.056792(17) 0.199828(16) 0.226257(15) 0.01829(6) Uani 1 1 d . . .
Re2 Re 0.443797(17) -0.095704(17) 0.186400(16) 0.02124(6) Uani 1 1 d . . .
Cl1 Cl 0.9943(2) 0.66235(18) 0.05600(17) 0.0656(6) Uani 1 1 d . . .
Cl2 Cl 0.7331(2) 0.5153(2) 0.02920(19) 0.0780(7) Uani 1 1 d . . .
O2 O 0.1567(5) 0.4460(4) 0.2054(4) 0.0502(13) Uani 1 1 d . . .
O3 O -0.1679(4) 0.2354(4) 0.2733(3) 0.0386(10) Uani 1 1 d . . .
O1 O -0.1047(4) 0.0779(4) -0.0057(3) 0.0384(10) Uani 1 1 d . . .
O6 O 0.5251(4) -0.2945(4) 0.1803(4) 0.0525(13) Uani 1 1 d . . .
O5 O 0.6479(4) 0.0028(4) 0.0795(3) 0.0392(10) Uani 1 1 d . . .
O7 O 0.6304(5) 0.0390(5) 0.4136(4) 0.0547(13) Uani 1 1 d . . .
O4 O 0.2380(4) -0.2466(4) -0.0312(3) 0.0357(9) Uani 1 1 d . . .
N1 N 0.1995(4) 0.1437(3) 0.1984(3) 0.0183(8) Uani 1 1 d . . .
N2 N 0.3554(4) 0.0285(3) 0.2052(3) 0.0191(8) Uani 1 1 d . . .
C22 C 0.0620(4) 0.0308(4) 0.2702(4) 0.0186(9) Uani 1 1 d . . .
C1 C -0.0444(5) 0.1243(5) 0.0800(4) 0.0250(11) Uani 1 1 d . . .
C40 C 0.3025(5) -0.1704(4) 0.2584(4) 0.0214(10) Uani 1 1 d . . .
C3 C -0.0826(5) 0.2236(4) 0.2578(4) 0.0241(11) Uani 1 1 d . . .
C41 C 0.8907(10) 0.5496(11) 0.0797(12) 0.131(6) Uani 1 1 d . . .
H41A H 0.9117 0.5664 0.1565 0.157 Uiso 1 1 calc . . .
H41B H 0.9030 0.4794 0.0520 0.157 Uiso 1 1 calc . . .
C27 C 0.1764(5) 0.0538(4) 0.2353(4) 0.0187(9) Uani 1 1 d . . .
C35 C 0.2329(4) -0.1069(4) 0.2816(4) 0.0176(9) Uani 1 1 d . . .
C15 C 0.3052(5) 0.2578(4) 0.4170(4) 0.0213(10) Uani 1 1 d . . .
C30 C 0.3043(5) 0.1831(4) 0.1662(4) 0.0225(10) Uani 1 1 d . . .
C8 C 0.1680(5) 0.2363(4) 0.3978(4) 0.0191(10) Uani 1 1 d . . .
C21 C 0.0688(4) 0.1144(4) 0.3604(4) 0.0183(9) Uani 1 1 d . . .
C28 C 0.2549(5) -0.0061(4) 0.2402(4) 0.0183(9) Uani 1 1 d . . .
C16 C 0.3514(5) 0.1864(5) 0.4580(4) 0.0250(11) Uani 1 1 d . . .
H16 H 0.2953 0.1217 0.4731 0.030 Uiso 1 1 calc . . .
C9 C 0.1629(5) 0.3211(4) 0.4884(4) 0.0214(10) Uani 1 1 d . . .
C39 C 0.2762(5) -0.2713(4) 0.2884(4) 0.0257(11) Uani 1 1 d . . .
H39 H 0.3185 -0.3179 0.2713 0.031 Uiso 1 1 calc . . .
C4 C 0.3114(5) -0.1897(5) 0.0477(4) 0.0236(11) Uani 1 1 d . . .
C5 C 0.5717(5) -0.0283(5) 0.1186(4) 0.0269(11) Uani 1 1 d . . .
C20 C 0.3914(5) 0.3548(4) 0.4002(4) 0.0247(11) Uani 1 1 d . . .
H20 H 0.3629 0.4066 0.3750 0.030 Uiso 1 1 calc . . .
C10 C 0.2071(6) 0.3182(5) 0.5897(5) 0.0309(12) Uani 1 1 d . . .
H10 H 0.2319 0.2586 0.5996 0.037 Uiso 1 1 calc . . .
C2 C 0.1190(5) 0.3525(5) 0.2110(4) 0.0283(12) Uani 1 1 d . . .
C26 C -0.0374(5) 0.0758(5) 0.3983(4) 0.0255(11) Uani 1 1 d . . .
H26 H -0.0363 0.1267 0.4591 0.031 Uiso 1 1 calc . . .
C6 C 0.4955(5) -0.2199(5) 0.1813(5) 0.0339(14) Uani 1 1 d . . .
C23 C -0.0473(5) -0.0785(4) 0.2202(4) 0.0215(10) Uani 1 1 d . . .
H23 H -0.0513 -0.1315 0.1593 0.026 Uiso 1 1 calc . . .
C37 C 0.1293(5) -0.2386(5) 0.3705(4) 0.0272(12) Uani 1 1 d . . .
H37 H 0.0726 -0.2612 0.4094 0.033 Uiso 1 1 calc . . .
C12 C 0.1811(6) 0.4886(5) 0.6653(5) 0.0338(13) Uani 1 1 d . . .
H12 H 0.1869 0.5445 0.7250 0.041 Uiso 1 1 calc . . .
C24 C -0.1470(5) -0.1077(5) 0.2595(5) 0.0299(13) Uani 1 1 d . . .
H24 H -0.2208 -0.1798 0.2251 0.036 Uiso 1 1 calc . . .
C14 C 0.1299(5) 0.4122(4) 0.4792(4) 0.0256(11) Uani 1 1 d . . .
H14 H 0.1010 0.4181 0.4117 0.031 Uiso 1 1 calc . . .
C19 C 0.5178(5) 0.3776(5) 0.4195(5) 0.0322(13) Uani 1 1 d . . .
H19 H 0.5751 0.4441 0.4074 0.039 Uiso 1 1 calc . . .
C7 C 0.5658(6) -0.0065(5) 0.3310(5) 0.0309(12) Uani 1 1 d . . .
C25 C -0.1389(5) -0.0296(5) 0.3514(5) 0.0296(12) Uani 1 1 d . . .
H25 H -0.2059 -0.0515 0.3808 0.036 Uiso 1 1 calc . . .
C29 C 0.3858(5) 0.1288(4) 0.1746(4) 0.0208(10) Uani 1 1 d . . .
C36 C 0.1512(5) -0.1385(4) 0.3416(4) 0.0223(10) Uani 1 1 d . . .
H36 H 0.1113 -0.0908 0.3622 0.027 Uiso 1 1 calc . . .
C31 C 0.3304(6) 0.2812(5) 0.1283(5) 0.0324(13) Uani 1 1 d . . .
H31 H 0.2712 0.3132 0.1170 0.039 Uiso 1 1 calc . . .
C38 C 0.1907(5) -0.3064(5) 0.3423(4) 0.0272(11) Uani 1 1 d . . .
H38 H 0.1740 -0.3768 0.3600 0.033 Uiso 1 1 calc . . .
C33 C 0.5288(6) 0.2812(5) 0.1248(5) 0.0365(14) Uani 1 1 d . . .
H33 H 0.6081 0.3175 0.1139 0.044 Uiso 1 1 calc . . .
C18 C 0.5598(5) 0.3024(5) 0.4567(5) 0.0366(14) Uani 1 1 d . . .
H18 H 0.6456 0.3158 0.4682 0.044 Uiso 1 1 calc . . .
C34 C 0.5020(5) 0.1831(5) 0.1564(5) 0.0296(12) Uani 1 1 d . . .
H34 H 0.5618 0.1517 0.1661 0.035 Uiso 1 1 calc . . .
C17 C 0.4758(6) 0.2073(5) 0.4770(5) 0.0328(13) Uani 1 1 d . . .
H17 H 0.5047 0.1567 0.5040 0.039 Uiso 1 1 calc . . .
C11 C 0.2152(7) 0.3996(6) 0.6751(5) 0.0417(15) Uani 1 1 d . . .
H11 H 0.2451 0.3947 0.7429 0.050 Uiso 1 1 calc . . .
C32 C 0.4433(6) 0.3286(5) 0.1082(5) 0.0373(15) Uani 1 1 d . . .
H32 H 0.4627 0.3942 0.0829 0.045 Uiso 1 1 calc . . .
C13 C 0.1383(5) 0.4936(5) 0.5656(5) 0.0295(12) Uani 1 1 d . . .
H13 H 0.1143 0.5539 0.5567 0.035 Uiso 1 1 calc . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Re1 C3 88.1(2) . . ?
C2 Re1 C1 93.3(2) . . ?
C3 Re1 C1 90.0(2) . . ?
C2 Re1 N1 102.39(19) . . ?
C3 Re1 N1 169.47(17) . . ?
C1 Re1 N1 90.61(19) . . ?
C2 Re1 C8 102.2(2) . . ?
C3 Re1 C8 95.2(2) . . ?
C1 Re1 C8 163.79(19) . . ?
N1 Re1 C8 81.51(16) . . ?
C2 Re1 C21 138.3(2) . . ?
C3 Re1 C21 88.44(18) . . ?
C1 Re1 C21 128.25(19) . . ?
N1 Re1 C21 82.90(15) . . ?
C8 Re1 C21 36.94(16) . . ?
C2 Re1 C22 158.5(2) . . ?
C3 Re1 C22 109.41(18) . . ?
C1 Re1 C22 98.9(2) . . ?
N1 Re1 C22 60.12(14) . . ?
C8 Re1 C22 64.90(17) . . ?
C21 Re1 C22 35.21(16) . . ?
C6 Re2 C5 87.0(2) . . ?
C6 Re2 C4 89.8(2) . . ?
C5 Re2 C4 91.2(2) . . ?
C6 Re2 C7 90.7(3) . . ?
C5 Re2 C7 93.4(2) . . ?
C4 Re2 C7 175.3(2) . . ?
C6 Re2 C40 93.0(2) . . ?
C5 Re2 C40 179.3(2) . . ?
C4 Re2 C40 88.0(2) . . ?
C7 Re2 C40 87.3(2) . . ?
C6 Re2 N2 168.75(19) . . ?
C5 Re2 N2 104.18(18) . . ?
C4 Re2 N2 89.26(19) . . ?
C7 Re2 N2 89.4(2) . . ?
C40 Re2 N2 75.76(15) . . ?
C27 N1 C30 119.0(4) . . ?
C27 N1 Re1 102.7(3) . . ?
C30 N1 Re1 137.8(3) . . ?
C28 N2 C29 118.2(4) . . ?
C28 N2 Re2 115.0(3) . . ?
C29 N2 Re2 126.4(3) . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 C27 119.4(4) . . ?
C21 C22 C27 119.3(4) . . ?
C23 C22 Re1 117.7(3) . . ?
C21 C22 Re1 70.0(2) . . ?
C27 C22 Re1 87.6(3) . . ?
O1 C1 Re1 178.8(5) . . ?
C39 C40 C35 116.5(4) . . ?
C39 C40 Re2 127.1(4) . . ?
C35 C40 Re2 116.3(3) . . ?
O3 C3 Re1 177.8(5) . . ?
Cl1 C41 Cl2 117.0(5) . . ?
Cl1 C41 H41A 108.0 . . ?
Cl2 C41 H41A 108.0 . . ?
Cl1 C41 H41B 108.0 . . ?
Cl2 C41 H41B 108.0 . . ?
H41A C41 H41B 107.3 . . ?
N1 C27 C28 122.3(4) . . ?
N1 C27 C22 109.4(4) . . ?
C28 C27 C22 128.3(4) . . ?
C36 C35 C40 120.9(4) . . ?
C36 C35 C28 124.0(4) . . ?
C40 C35 C28 115.1(4) . . ?
C20 C15 C16 117.7(5) . . ?
C20 C15 C8 120.5(4) . . ?
C16 C15 C8 121.7(4) . . ?
N1 C30 C29 119.7(4) . . ?
N1 C30 C31 119.0(4) . . ?
C29 C30 C31 121.2(4) . . ?
C21 C8 C9 117.4(4) . . ?
C21 C8 C15 118.7(4) . . ?
C9 C8 C15 107.7(4) . . ?
C21 C8 Re1 72.8(3) . . ?
C9 C8 Re1 122.5(3) . . ?
C15 C8 Re1 114.8(3) . . ?
C26 C21 C22 115.1(4) . . ?
C26 C21 C8 123.4(5) . . ?
C22 C21 C8 120.7(4) . . ?
C26 C21 Re1 118.6(3) . . ?
C22 C21 Re1 74.8(3) . . ?
C8 C21 Re1 70.3(2) . . ?
N2 C28 C27 119.5(4) . . ?
N2 C28 C35 116.5(4) . . ?
C27 C28 C35 124.0(4) . . ?
C17 C16 C15 121.5(5) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C10 C9 C14 116.6(5) . . ?
C10 C9 C8 119.0(4) . . ?
C14 C9 C8 124.0(4) . . ?
C38 C39 C40 122.5(5) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
O4 C4 Re2 177.1(5) . . ?
O5 C5 Re2 174.2(5) . . ?
C19 C20 C15 121.5(4) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O2 C2 Re1 177.6(5) . . ?
C25 C26 C21 123.0(5) . . ?
C25 C26 H26 118.5 . . ?
C21 C26 H26 118.5 . . ?
O6 C6 Re2 178.3(5) . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C36 C37 C38 119.6(5) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C11 C12 C13 117.8(5) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C13 C14 C9 121.6(5) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O7 C7 Re2 176.5(6) . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
N2 C29 C30 120.8(4) . . ?
N2 C29 C34 121.4(4) . . ?
C30 C29 C34 117.7(4) . . ?
C37 C36 C35 120.1(5) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C32 C31 C30 118.4(5) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C34 C33 C32 121.8(5) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C33 C34 C29 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C10 C11 C12 121.7(6) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C14 C13 C12 120.9(5) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
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 C2 1.906(5) . ?
Re1 C3 1.931(5) . ?
Re1 C1 1.940(6) . ?
Re1 N1 2.173(4) . ?
Re1 C8 2.308(5) . ?
Re1 C21 2.342(4) . ?
Re1 C22 2.405(4) . ?
Re2 C6 1.924(5) . ?
Re2 C5 1.979(5) . ?
Re2 C4 1.994(6) . ?
Re2 C7 2.003(7) . ?
Re2 C40 2.158(5) . ?
Re2 N2 2.241(4) . ?
Cl1 C41 1.667(8) . ?
Cl2 C41 1.718(11) . ?
O2 C2 1.146(6) . ?
O3 C3 1.147(6) . ?
O1 C1 1.142(7) . ?
O6 C6 1.148(6) . ?
O5 C5 1.142(6) . ?
O7 C7 1.119(7) . ?
O4 C4 1.133(7) . ?
N1 C27 1.321(5) . ?
N1 C30 1.372(6) . ?
N2 C28 1.348(6) . ?
N2 C29 1.387(6) . ?
C22 C23 1.423(7) . ?
C22 C21 1.437(7) . ?
C22 C27 1.496(6) . ?
C40 C39 1.393(6) . ?
C40 C35 1.415(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C27 C28 1.429(6) . ?
C35 C36 1.410(6) . ?
C35 C28 1.484(6) . ?
C15 C20 1.394(6) . ?
C15 C16 1.395(7) . ?
C15 C8 1.519(7) . ?
C30 C29 1.405(7) . ?
C30 C31 1.421(6) . ?
C8 C21 1.474(7) . ?
C8 C9 1.514(7) . ?
C21 C26 1.434(6) . ?
C16 C17 1.370(7) . ?
C16 H16 0.9500 . ?
C9 C10 1.396(7) . ?
C9 C14 1.399(6) . ?
C39 C38 1.384(7) . ?
C39 H39 0.9500 . ?
C20 C19 1.388(7) . ?
C20 H20 0.9500 . ?
C10 C11 1.369(9) . ?
C10 H10 0.9500 . ?
C26 C25 1.351(8) . ?
C26 H26 0.9500 . ?
C23 C24 1.373(7) . ?
C23 H23 0.9500 . ?
C37 C36 1.379(6) . ?
C37 C38 1.392(7) . ?
C37 H37 0.9500 . ?
C12 C11 1.382(8) . ?
C12 C13 1.384(8) . ?
C12 H12 0.9500 . ?
C24 C25 1.410(8) . ?
C24 H24 0.9500 . ?
C14 C13 1.379(7) . ?
C14 H14 0.9500 . ?
C19 C18 1.389(8) . ?
C19 H19 0.9500 . ?
C25 H25 0.9500 . ?
C29 C34 1.408(7) . ?
C36 H36 0.9500 . ?
C31 C32 1.376(7) . ?
C31 H31 0.9500 . ?
C38 H38 0.9500 . ?
C33 C34 1.371(7) . ?
C33 C32 1.385(8) . ?
C33 H33 0.9500 . ?
C18 C17 1.391(8) . ?
C18 H18 0.9500 . ?
C34 H34 0.9500 . ?
C17 H17 0.9500 . ?
C11 H11 0.9500 . ?
C32 H32 0.9500 . ?
C13 H13 0.9500 . ?
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
C2 Re1 N1 C27 164.1(3) . . . . ?
C3 Re1 N1 C27 -8.8(12) . . . . ?
C1 Re1 N1 C27 -102.3(4) . . . . ?
C8 Re1 N1 C27 63.4(3) . . . . ?
C21 Re1 N1 C27 26.2(3) . . . . ?
C22 Re1 N1 C27 -2.4(3) . . . . ?
C2 Re1 N1 C30 -7.4(6) . . . . ?
C3 Re1 N1 C30 179.7(10) . . . . ?
C1 Re1 N1 C30 86.1(5) . . . . ?
C8 Re1 N1 C30 -108.1(5) . . . . ?
C21 Re1 N1 C30 -145.4(5) . . . . ?
C22 Re1 N1 C30 -174.0(6) . . . . ?
C6 Re2 N2 C28 -3.0(13) . . . . ?
C5 Re2 N2 C28 173.3(4) . . . . ?
C4 Re2 N2 C28 82.2(4) . . . . ?
C7 Re2 N2 C28 -93.3(4) . . . . ?
C40 Re2 N2 C28 -5.9(4) . . . . ?
C6 Re2 N2 C29 -176.1(11) . . . . ?
C5 Re2 N2 C29 0.3(5) . . . . ?
C4 Re2 N2 C29 -90.8(4) . . . . ?
C7 Re2 N2 C29 93.7(4) . . . . ?
C40 Re2 N2 C29 -179.0(5) . . . . ?
C2 Re1 C22 C23 -158.5(5) . . . . ?
C3 Re1 C22 C23 58.6(4) . . . . ?
C1 Re1 C22 C23 -34.6(4) . . . . ?
N1 Re1 C22 C23 -120.1(4) . . . . ?
C8 Re1 C22 C23 145.2(4) . . . . ?
C21 Re1 C22 C23 115.3(5) . . . . ?
C2 Re1 C22 C21 86.2(6) . . . . ?
C3 Re1 C22 C21 -56.7(3) . . . . ?
C1 Re1 C22 C21 -149.9(3) . . . . ?
N1 Re1 C22 C21 124.5(3) . . . . ?
C8 Re1 C22 C21 29.9(3) . . . . ?
C2 Re1 C22 C27 -36.2(7) . . . . ?
C3 Re1 C22 C27 -179.1(3) . . . . ?
C1 Re1 C22 C27 87.7(3) . . . . ?
N1 Re1 C22 C27 2.1(3) . . . . ?
C8 Re1 C22 C27 -92.6(3) . . . . ?
C21 Re1 C22 C27 -122.4(4) . . . . ?
C2 Re1 C1 O1 -180(100) . . . . ?
C3 Re1 C1 O1 -92(23) . . . . ?
N1 Re1 C1 O1 78(23) . . . . ?
C8 Re1 C1 O1 17(23) . . . . ?
C21 Re1 C1 O1 -4(23) . . . . ?
C22 Re1 C1 O1 18(23) . . . . ?
C6 Re2 C40 C39 2.2(5) . . . . ?
C5 Re2 C40 C39 96(14) . . . . ?
C4 Re2 C40 C39 91.9(5) . . . . ?
C7 Re2 C40 C39 -88.3(5) . . . . ?
N2 Re2 C40 C39 -178.4(5) . . . . ?
C6 Re2 C40 C35 179.2(4) . . . . ?
C5 Re2 C40 C35 -87(14) . . . . ?
C4 Re2 C40 C35 -91.1(4) . . . . ?
C7 Re2 C40 C35 88.7(4) . . . . ?
N2 Re2 C40 C35 -1.4(4) . . . . ?
C2 Re1 C3 O3 104(11) . . . . ?
C1 Re1 C3 O3 11(11) . . . . ?
N1 Re1 C3 O3 -83(11) . . . . ?
C8 Re1 C3 O3 -154(11) . . . . ?
C21 Re1 C3 O3 -118(11) . . . . ?
C22 Re1 C3 O3 -89(11) . . . . ?
C30 N1 C27 C28 -1.7(8) . . . . ?
Re1 N1 C27 C28 -175.2(4) . . . . ?
C30 N1 C27 C22 177.1(4) . . . . ?
Re1 N1 C27 C22 3.6(5) . . . . ?
C23 C22 C27 N1 117.6(5) . . . . ?
C21 C22 C27 N1 -68.6(6) . . . . ?
Re1 C22 C27 N1 -3.2(4) . . . . ?
C23 C22 C27 C28 -63.7(7) . . . . ?
C21 C22 C27 C28 110.1(6) . . . . ?
Re1 C22 C27 C28 175.6(5) . . . . ?
C39 C40 C35 C36 6.3(8) . . . . ?
Re2 C40 C35 C36 -171.0(4) . . . . ?
C39 C40 C35 C28 -174.8(5) . . . . ?
Re2 C40 C35 C28 7.9(6) . . . . ?
C27 N1 C30 C29 -1.1(8) . . . . ?
Re1 N1 C30 C29 169.5(4) . . . . ?
C27 N1 C30 C31 -178.9(5) . . . . ?
Re1 N1 C30 C31 -8.4(8) . . . . ?
C20 C15 C8 C21 147.3(5) . . . . ?
C16 C15 C8 C21 -36.9(7) . . . . ?
C20 C15 C8 C9 -76.1(6) . . . . ?
C16 C15 C8 C9 99.7(6) . . . . ?
C20 C15 C8 Re1 64.1(6) . . . . ?
C16 C15 C8 Re1 -120.1(5) . . . . ?
C2 Re1 C8 C21 169.6(3) . . . . ?
C3 Re1 C8 C21 80.5(3) . . . . ?
C1 Re1 C8 C21 -27.8(8) . . . . ?
N1 Re1 C8 C21 -89.5(3) . . . . ?
C22 Re1 C8 C21 -28.6(2) . . . . ?
C2 Re1 C8 C9 57.6(4) . . . . ?
C3 Re1 C8 C9 -31.5(4) . . . . ?
C1 Re1 C8 C9 -139.8(6) . . . . ?
N1 Re1 C8 C9 158.5(4) . . . . ?
C21 Re1 C8 C9 -112.0(5) . . . . ?
C22 Re1 C8 C9 -140.6(4) . . . . ?
C2 Re1 C8 C15 -76.2(4) . . . . ?
C3 Re1 C8 C15 -165.3(3) . . . . ?
C1 Re1 C8 C15 86.4(7) . . . . ?
N1 Re1 C8 C15 24.8(3) . . . . ?
C21 Re1 C8 C15 114.2(4) . . . . ?
C22 Re1 C8 C15 85.7(3) . . . . ?
C23 C22 C21 C26 3.9(6) . . . . ?
C27 C22 C21 C26 -169.8(4) . . . . ?
Re1 C22 C21 C26 114.9(4) . . . . ?
C23 C22 C21 C8 -166.4(4) . . . . ?
C27 C22 C21 C8 19.9(6) . . . . ?
Re1 C22 C21 C8 -55.3(4) . . . . ?
C23 C22 C21 Re1 -111.1(4) . . . . ?
C27 C22 C21 Re1 75.2(4) . . . . ?
C9 C8 C21 C26 6.3(7) . . . . ?
C15 C8 C21 C26 138.7(5) . . . . ?
Re1 C8 C21 C26 -111.9(4) . . . . ?
C9 C8 C21 C22 175.7(4) . . . . ?
C15 C8 C21 C22 -51.9(6) . . . . ?
Re1 C8 C21 C22 57.5(4) . . . . ?
C9 C8 C21 Re1 118.2(4) . . . . ?
C15 C8 C21 Re1 -109.3(4) . . . . ?
C2 Re1 C21 C26 102.7(5) . . . . ?
C3 Re1 C21 C26 17.3(4) . . . . ?
C1 Re1 C21 C26 -71.5(5) . . . . ?
N1 Re1 C21 C26 -156.7(4) . . . . ?
C8 Re1 C21 C26 118.0(5) . . . . ?
C22 Re1 C21 C26 -110.6(5) . . . . ?
C2 Re1 C21 C22 -146.7(3) . . . . ?
C3 Re1 C21 C22 128.0(3) . . . . ?
C1 Re1 C21 C22 39.1(4) . . . . ?
N1 Re1 C21 C22 -46.0(3) . . . . ?
C8 Re1 C21 C22 -131.3(4) . . . . ?
C2 Re1 C21 C8 -15.4(4) . . . . ?
C3 Re1 C21 C8 -100.7(3) . . . . ?
C1 Re1 C21 C8 170.5(3) . . . . ?
N1 Re1 C21 C8 85.3(3) . . . . ?
C22 Re1 C21 C8 131.3(4) . . . . ?
C29 N2 C28 C27 6.1(7) . . . . ?
Re2 N2 C28 C27 -167.6(4) . . . . ?
C29 N2 C28 C35 -174.3(4) . . . . ?
Re2 N2 C28 C35 12.0(6) . . . . ?
N1 C27 C28 N2 -0.9(8) . . . . ?
C22 C27 C28 N2 -179.4(5) . . . . ?
N1 C27 C28 C35 179.6(5) . . . . ?
C22 C27 C28 C35 1.0(8) . . . . ?
C36 C35 C28 N2 165.5(5) . . . . ?
C40 C35 C28 N2 -13.3(7) . . . . ?
C36 C35 C28 C27 -14.9(8) . . . . ?
C40 C35 C28 C27 166.3(5) . . . . ?
C20 C15 C16 C17 -2.9(8) . . . . ?
C8 C15 C16 C17 -178.8(5) . . . . ?
C21 C8 C9 C10 78.6(6) . . . . ?
C15 C8 C9 C10 -58.6(6) . . . . ?
Re1 C8 C9 C10 164.9(4) . . . . ?
C21 C8 C9 C14 -108.9(5) . . . . ?
C15 C8 C9 C14 113.9(5) . . . . ?
Re1 C8 C9 C14 -22.6(7) . . . . ?
C35 C40 C39 C38 -2.7(8) . . . . ?
Re2 C40 C39 C38 174.3(4) . . . . ?
C6 Re2 C4 O4 -2(9) . . . . ?
C5 Re2 C4 O4 85(9) . . . . ?
C7 Re2 C4 O4 -98(9) . . . . ?
C40 Re2 C4 O4 -95(9) . . . . ?
N2 Re2 C4 O4 -171(9) . . . . ?
C6 Re2 C5 O5 0(5) . . . . ?
C4 Re2 C5 O5 -90(5) . . . . ?
C7 Re2 C5 O5 90(5) . . . . ?
C40 Re2 C5 O5 -94(15) . . . . ?
N2 Re2 C5 O5 -179(100) . . . . ?
C16 C15 C20 C19 2.5(8) . . . . ?
C8 C15 C20 C19 178.5(5) . . . . ?
C14 C9 C10 C11 1.1(8) . . . . ?
C8 C9 C10 C11 174.1(5) . . . . ?
C3 Re1 C2 O2 59(13) . . . . ?
C1 Re1 C2 O2 149(13) . . . . ?
N1 Re1 C2 O2 -120(13) . . . . ?
C8 Re1 C2 O2 -36(13) . . . . ?
C21 Re1 C2 O2 -27(13) . . . . ?
C22 Re1 C2 O2 -87(13) . . . . ?
C22 C21 C26 C25 -2.1(7) . . . . ?
C8 C21 C26 C25 167.8(5) . . . . ?
Re1 C21 C26 C25 83.6(6) . . . . ?
C5 Re2 C6 O6 158(21) . . . . ?
C4 Re2 C6 O6 -111(21) . . . . ?
C7 Re2 C6 O6 64(21) . . . . ?
C40 Re2 C6 O6 -23(21) . . . . ?
N2 Re2 C6 O6 -26(22) . . . . ?
C21 C22 C23 C24 -2.2(7) . . . . ?
C27 C22 C23 C24 171.5(4) . . . . ?
Re1 C22 C23 C24 -84.4(5) . . . . ?
C22 C23 C24 C25 -1.5(7) . . . . ?
C10 C9 C14 C13 -1.2(8) . . . . ?
C8 C9 C14 C13 -173.8(5) . . . . ?
C15 C20 C19 C18 -0.2(9) . . . . ?
C6 Re2 C7 O7 -67(9) . . . . ?
C5 Re2 C7 O7 -154(9) . . . . ?
C4 Re2 C7 O7 28(10) . . . . ?
C40 Re2 C7 O7 26(9) . . . . ?
N2 Re2 C7 O7 101(9) . . . . ?
C21 C26 C25 C24 -1.4(8) . . . . ?
C23 C24 C25 C26 3.3(8) . . . . ?
C28 N2 C29 C30 -8.9(7) . . . . ?
Re2 N2 C29 C30 163.9(4) . . . . ?
C28 N2 C29 C34 167.7(5) . . . . ?
Re2 N2 C29 C34 -19.5(7) . . . . ?
N1 C30 C29 N2 6.5(8) . . . . ?
C31 C30 C29 N2 -175.7(5) . . . . ?
N1 C30 C29 C34 -170.2(5) . . . . ?
C31 C30 C29 C34 7.6(8) . . . . ?
C38 C37 C36 C35 1.6(9) . . . . ?
C40 C35 C36 C37 -5.9(8) . . . . ?
C28 C35 C36 C37 175.3(5) . . . . ?
N1 C30 C31 C32 172.3(6) . . . . ?
C29 C30 C31 C32 -5.5(9) . . . . ?
C40 C39 C38 C37 -1.4(9) . . . . ?
C36 C37 C38 C39 2.0(9) . . . . ?
C20 C19 C18 C17 -1.9(10) . . . . ?
C32 C33 C34 C29 -1.0(10) . . . . ?
N2 C29 C34 C33 179.0(5) . . . . ?
C30 C29 C34 C33 -4.3(9) . . . . ?
C15 C16 C17 C18 0.9(9) . . . . ?
C19 C18 C17 C16 1.5(10) . . . . ?
C9 C10 C11 C12 -0.4(10) . . . . ?
C13 C12 C11 C10 -0.2(10) . . . . ?
C30 C31 C32 C33 0.1(10) . . . . ?
C34 C33 C32 C31 3.2(11) . . . . ?
C9 C14 C13 C12 0.7(9) . . . . ?
C11 C12 C13 C14 0.1(9) . . . . ?
