#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313086.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_4313086
loop_
_publ_author_name
'Jonathan Bernard'
'Kirstin Ortner'
'Bernhard Spingler'
'H.-J. Pietzsch'
'Roger Alberto'
_publ_section_title
;
 Aqueous Synthesis of Derivatized Cyclopentadienyl Complexes of Technetium
 and Rhenium Directed toward Radiopharmaceutical Application
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1014
_journal_page_last               1022
_journal_paper_doi               10.1021/ic0204575
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C24 H29 Cl N3 O8 Re'
_chemical_formula_weight         709.15
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.778(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7112(6)
_cell_length_b                   6.8775(3)
_cell_length_c                   25.5217(12)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    183(2)
_cell_volume                     2678.4(2)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'X-RED (Stoe, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '/f oscillation scan'
_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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25279
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.35
_diffrn_standards_interval_count 'every image'
_diffrn_standards_interval_time  4.5
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    4.688
_exptl_absorpt_correction_T_max  0.7657
_exptl_absorpt_correction_T_min  0.3054
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                4893
_reflns_number_total             6444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0204575_3.cif
_cod_data_source_block           12
_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               4313086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.306216(12) 0.13797(2) 0.008585(7) 0.02779(7) Uani 1 1 d . . .
Cl1 Cl -0.29345(9) 0.32519(16) -0.16672(5) 0.0387(3) Uani 1 1 d . . .
N1 N 0.1500(3) -0.6181(5) 0.16628(16) 0.0295(8) Uani 1 1 d . . .
H1 H 0.187(4) -0.529(10) 0.171(3) 0.052(19) Uiso 1 1 d . . .
N2 N 0.2579(3) -0.8429(5) 0.25449(16) 0.0298(8) Uani 1 1 d . . .
H2 H 0.222(4) -0.936(9) 0.254(3) 0.050(18) Uiso 1 1 d . . .
N30 N -0.1113(3) 0.1444(6) -0.29076(18) 0.0361(9) Uani 1 1 d . . .
O1 O -0.0998(2) -0.0949(5) -0.02553(14) 0.0386(8) Uani 1 1 d . . .
O2 O 0.4044(3) -0.6034(5) 0.28102(16) 0.0448(9) Uani 1 1 d . . .
O22 O -0.3190(3) -0.1690(6) 0.09355(18) 0.0564(11) Uani 1 1 d . . .
O23 O -0.3647(3) -0.1483(6) -0.08566(17) 0.0533(11) Uani 1 1 d . . .
O24 O -0.4974(3) 0.2642(6) -0.00029(17) 0.0495(10) Uani 1 1 d . . .
O30 O -0.1348(3) 0.1427(5) -0.24724(15) 0.0474(9) Uani 1 1 d . . .
O31 O -0.1228(3) -0.0037(6) -0.32005(18) 0.0571(12) Uani 1 1 d . . .
O32 O -0.0779(3) 0.2955(6) -0.30531(17) 0.0500(10) Uani 1 1 d . . .
C1 C -0.2024(3) 0.2664(7) -0.0311(2) 0.0346(11) Uani 1 1 d . . .
H1A H -0.2012 0.2353 -0.0664 0.042 Uiso 1 1 calc R . .
C2 C -0.2471(4) 0.4232(7) -0.0151(2) 0.0427(13) Uani 1 1 d . . .
H2A H -0.2803 0.5149 -0.0379 0.051 Uiso 1 1 calc R . .
C3 C -0.2327(4) 0.4184(7) 0.0428(2) 0.0409(12) Uani 1 1 d . . .
H3A H -0.2555 0.5060 0.0637 0.049 Uiso 1 1 calc R . .
C4 C -0.1786(4) 0.2594(7) 0.0623(2) 0.0358(11) Uani 1 1 d . . .
H4A H -0.1592 0.2238 0.0984 0.043 Uiso 1 1 calc R . .
C5 C -0.1583(3) 0.1605(7) 0.01691(18) 0.0308(10) Uani 1 1 d . . .
C6 C -0.1068(3) -0.0219(6) 0.01683(19) 0.0304(10) Uani 1 1 d . . .
C7 C -0.0608(4) -0.1049(7) 0.07138(19) 0.0358(11) Uani 1 1 d . . .
H7A H -0.0153 -0.0149 0.0889 0.043 Uiso 1 1 calc R . .
H7B H -0.1029 -0.1141 0.0936 0.043 Uiso 1 1 calc R . .
C8 C -0.0198(3) -0.3037(6) 0.0689(2) 0.0322(10) Uani 1 1 d . . .
H8A H 0.0139 -0.3021 0.0416 0.039 Uiso 1 1 calc R . .
H8B H -0.0659 -0.3997 0.0583 0.039 Uiso 1 1 calc R . .
C9 C 0.0404(3) -0.3635(7) 0.1233(2) 0.0333(10) Uani 1 1 d . . .
H9A H 0.0905 -0.2768 0.1321 0.040 Uiso 1 1 calc R . .
H9B H 0.0088 -0.3519 0.1515 0.040 Uiso 1 1 calc R . .
C10 C 0.0718(3) -0.5709(7) 0.12108(19) 0.0330(10) Uani 1 1 d . . .
H10A H 0.0243 -0.6590 0.1228 0.040 Uiso 1 1 calc R . .
H10B H 0.0870 -0.5918 0.0868 0.040 Uiso 1 1 calc R . .
C11 C 0.1916(3) -0.8056(6) 0.1561(2) 0.0326(10) Uani 1 1 d . . .
H11A H 0.2037 -0.8027 0.1206 0.039 Uiso 1 1 calc R . .
H11B H 0.1515 -0.9122 0.1570 0.039 Uiso 1 1 calc R . .
C12 C 0.2768(3) -0.8381(6) 0.19880(18) 0.0314(10) Uani 1 1 d . . .
H12A H 0.3032 -0.9600 0.1919 0.038 Uiso 1 1 calc R . .
H12B H 0.3177 -0.7340 0.1971 0.038 Uiso 1 1 calc R . .
C13 C 0.1295(3) -0.6263(7) 0.22066(18) 0.0312(9) Uani 1 1 d . . .
H13A H 0.0888 -0.7317 0.2214 0.037 Uiso 1 1 calc R . .
H13B H 0.1019 -0.5057 0.2273 0.037 Uiso 1 1 calc R . .
C14 C 0.2124(3) -0.6577(6) 0.26444(18) 0.0313(10) Uani 1 1 d . . .
H14A H 0.2516 -0.5482 0.2652 0.038 Uiso 1 1 calc R . .
H14B H 0.1978 -0.6651 0.2992 0.038 Uiso 1 1 calc R . .
C15 C 0.3366(3) -0.8961(6) 0.29709(19) 0.0314(10) Uani 1 1 d . . .
C16 C 0.4095(4) -0.7727(7) 0.3093(2) 0.0345(10) Uani 1 1 d . . .
C17 C 0.4834(4) -0.8269(8) 0.3497(2) 0.0431(13) Uani 1 1 d . . .
H17 H 0.5319 -0.7455 0.3587 0.052 Uiso 1 1 calc R . .
C18 C 0.4828(4) -1.0049(9) 0.3759(2) 0.0475(14) Uani 1 1 d . . .
H18 H 0.5316 -1.0422 0.4025 0.057 Uiso 1 1 calc R . .
C19 C 0.4107(4) -1.1263(8) 0.3630(2) 0.0462(13) Uani 1 1 d . . .
H19 H 0.4112 -1.2437 0.3812 0.055 Uiso 1 1 calc R . .
C20 C 0.3372(4) -1.0744(7) 0.3230(2) 0.0374(11) Uani 1 1 d . . .
H20 H 0.2893 -1.1576 0.3137 0.045 Uiso 1 1 calc R . .
C21 C 0.4819(4) -0.4904(9) 0.2851(3) 0.0508(14) Uani 1 1 d . . .
H21A H 0.5255 -0.5676 0.2741 0.061 Uiso 1 1 calc R . .
H21B H 0.5039 -0.4492 0.3218 0.061 Uiso 1 1 calc R . .
H21C H 0.4686 -0.3784 0.2622 0.061 Uiso 1 1 calc R . .
C22 C -0.3177(4) -0.0562(8) 0.0607(2) 0.0370(11) Uani 1 1 d . . .
C23 C -0.3459(4) -0.0419(7) -0.0492(2) 0.0384(11) Uani 1 1 d . . .
C24 C -0.4261(4) 0.2166(7) 0.0024(2) 0.0364(11) 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C23 Re1 C22 91.0(2) . . ?
C23 Re1 C24 89.2(2) . . ?
C22 Re1 C24 90.0(2) . . ?
C23 Re1 C5 104.7(2) . . ?
C22 Re1 C5 104.06(19) . . ?
C24 Re1 C5 159.84(19) . . ?
C23 Re1 C1 92.5(2) . . ?
C22 Re1 C1 140.1(2) . . ?
C24 Re1 C1 129.78(19) . . ?
C5 Re1 C1 36.96(17) . . ?
C23 Re1 C4 140.6(2) . . ?
C22 Re1 C4 92.9(2) . . ?
C24 Re1 C4 129.9(2) . . ?
C5 Re1 C4 36.70(17) . . ?
C1 Re1 C4 60.84(19) . . ?
C23 Re1 C3 150.9(2) . . ?
C22 Re1 C3 116.0(2) . . ?
C24 Re1 C3 100.8(2) . . ?
C5 Re1 C3 60.20(18) . . ?
C1 Re1 C3 60.1(2) . . ?
C4 Re1 C3 35.40(18) . . ?
C23 Re1 C2 115.2(2) . . ?
C22 Re1 C2 151.6(2) . . ?
C24 Re1 C2 100.7(2) . . ?
C5 Re1 C2 60.28(18) . . ?
C1 Re1 C2 35.40(19) . . ?
C4 Re1 C2 60.02(19) . . ?
C3 Re1 C2 36.3(2) . . ?
C11 N1 C13 109.1(4) . . ?
C11 N1 C10 111.3(4) . . ?
C13 N1 C10 113.6(4) . . ?
C15 N2 C14 115.4(4) . . ?
C15 N2 C12 112.1(4) . . ?
C14 N2 C12 110.1(3) . . ?
O31 N30 O30 119.5(4) . . ?
O31 N30 O32 120.4(4) . . ?
O30 N30 O32 120.1(4) . . ?
C16 O2 C21 119.0(4) . . ?
C2 C1 C5 108.2(5) . . ?
C2 C1 Re1 73.1(3) . . ?
C5 C1 Re1 71.4(3) . . ?
C1 C2 C3 108.3(5) . . ?
C1 C2 Re1 71.5(3) . . ?
C3 C2 Re1 71.8(3) . . ?
C4 C3 C2 108.4(5) . . ?
C4 C3 Re1 71.9(3) . . ?
C2 C3 Re1 71.9(3) . . ?
C3 C4 C5 108.2(5) . . ?
C3 C4 Re1 72.7(3) . . ?
C5 C4 Re1 71.2(3) . . ?
C4 C5 C1 106.8(4) . . ?
C4 C5 C6 128.3(4) . . ?
C1 C5 C6 124.7(4) . . ?
C4 C5 Re1 72.1(3) . . ?
C1 C5 Re1 71.7(3) . . ?
C6 C5 Re1 118.8(3) . . ?
O1 C6 C5 120.7(4) . . ?
O1 C6 C7 122.3(4) . . ?
C5 C6 C7 117.0(4) . . ?
C8 C7 C6 114.5(4) . . ?
C7 C8 C9 112.3(4) . . ?
C10 C9 C8 110.7(4) . . ?
N1 C10 C9 112.8(4) . . ?
N1 C11 C12 110.3(4) . . ?
N2 C12 C11 109.7(4) . . ?
N1 C13 C14 110.6(4) . . ?
N2 C14 C13 110.7(4) . . ?
C20 C15 C16 121.0(5) . . ?
C20 C15 N2 118.4(4) . . ?
C16 C15 N2 120.6(4) . . ?
O2 C16 C15 117.3(4) . . ?
O2 C16 C17 123.3(5) . . ?
C15 C16 C17 119.5(5) . . ?
C18 C17 C16 119.0(6) . . ?
C19 C18 C17 120.9(5) . . ?
C18 C19 C20 120.6(5) . . ?
C15 C20 C19 119.0(5) . . ?
O22 C22 Re1 175.5(5) . . ?
O23 C23 Re1 175.1(5) . . ?
O24 C24 Re1 178.8(5) . . ?
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 C23 1.912(6) . ?
Re1 C22 1.923(5) . ?
Re1 C24 1.930(6) . ?
Re1 C5 2.287(5) . ?
Re1 C1 2.292(5) . ?
Re1 C4 2.300(5) . ?
Re1 C3 2.310(5) . ?
Re1 C2 2.312(5) . ?
N1 C11 1.495(6) . ?
N1 C13 1.499(6) . ?
N1 C10 1.508(6) . ?
N2 C15 1.484(6) . ?
N2 C14 1.512(6) . ?
N2 C12 1.520(6) . ?
N30 O31 1.251(6) . ?
N30 O30 1.251(6) . ?
N30 O32 1.260(6) . ?
O1 C6 1.221(6) . ?
O2 C16 1.363(6) . ?
O2 C21 1.428(7) . ?
O22 C22 1.146(6) . ?
O23 C23 1.165(6) . ?
O24 C24 1.153(7) . ?
C1 C2 1.400(8) . ?
C1 C5 1.451(7) . ?
C2 C3 1.441(8) . ?
C3 C4 1.402(7) . ?
C4 C5 1.444(7) . ?
C5 C6 1.493(6) . ?
C6 C7 1.519(6) . ?
C7 C8 1.520(6) . ?
C8 C9 1.538(7) . ?
C9 C10 1.515(6) . ?
C11 C12 1.528(7) . ?
C13 C14 1.515(7) . ?
C15 C20 1.392(6) . ?
C15 C16 1.400(7) . ?
C16 C17 1.406(7) . ?
C17 C18 1.397(8) . ?
C18 C19 1.383(9) . ?
C19 C20 1.394(8) . ?
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
C23 Re1 C1 C2 132.2(3) . . . . ?
C22 Re1 C1 C2 -133.2(4) . . . . ?
C24 Re1 C1 C2 41.2(4) . . . . ?
C5 Re1 C1 C2 -116.5(5) . . . . ?
C4 Re1 C1 C2 -78.3(3) . . . . ?
C3 Re1 C1 C2 -37.4(3) . . . . ?
C23 Re1 C1 C5 -111.2(3) . . . . ?
C22 Re1 C1 C5 -16.7(5) . . . . ?
C24 Re1 C1 C5 157.7(3) . . . . ?
C4 Re1 C1 C5 38.2(3) . . . . ?
C3 Re1 C1 C5 79.1(3) . . . . ?
C2 Re1 C1 C5 116.5(5) . . . . ?
C5 C1 C2 C3 -0.5(6) . . . . ?
Re1 C1 C2 C3 62.7(4) . . . . ?
C5 C1 C2 Re1 -63.2(3) . . . . ?
C23 Re1 C2 C1 -54.8(4) . . . . ?
C22 Re1 C2 C1 100.4(5) . . . . ?
C24 Re1 C2 C1 -149.0(3) . . . . ?
C5 Re1 C2 C1 38.3(3) . . . . ?
C4 Re1 C2 C1 80.8(3) . . . . ?
C3 Re1 C2 C1 117.3(5) . . . . ?
C23 Re1 C2 C3 -172.2(3) . . . . ?
C22 Re1 C2 C3 -17.0(6) . . . . ?
C24 Re1 C2 C3 93.6(3) . . . . ?
C5 Re1 C2 C3 -79.1(3) . . . . ?
C1 Re1 C2 C3 -117.3(5) . . . . ?
C4 Re1 C2 C3 -36.5(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
Re1 C2 C3 C4 63.0(4) . . . . ?
C1 C2 C3 Re1 -62.6(4) . . . . ?
C23 Re1 C3 C4 -102.5(5) . . . . ?
C22 Re1 C3 C4 53.9(4) . . . . ?
C24 Re1 C3 C4 149.3(3) . . . . ?
C5 Re1 C3 C4 -37.9(3) . . . . ?
C1 Re1 C3 C4 -80.8(3) . . . . ?
C2 Re1 C3 C4 -117.2(5) . . . . ?
C23 Re1 C3 C2 14.7(6) . . . . ?
C22 Re1 C3 C2 171.1(3) . . . . ?
C24 Re1 C3 C2 -93.5(3) . . . . ?
C5 Re1 C3 C2 79.3(3) . . . . ?
C1 Re1 C3 C2 36.4(3) . . . . ?
C4 Re1 C3 C2 117.2(5) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
Re1 C3 C4 C5 62.7(3) . . . . ?
C2 C3 C4 Re1 -63.0(4) . . . . ?
C23 Re1 C4 C3 131.5(4) . . . . ?
C22 Re1 C4 C3 -133.3(3) . . . . ?
C24 Re1 C4 C3 -40.8(4) . . . . ?
C5 Re1 C4 C3 116.9(4) . . . . ?
C1 Re1 C4 C3 78.4(3) . . . . ?
C2 Re1 C4 C3 37.5(3) . . . . ?
C23 Re1 C4 C5 14.6(4) . . . . ?
C22 Re1 C4 C5 109.8(3) . . . . ?
C24 Re1 C4 C5 -157.7(3) . . . . ?
C1 Re1 C4 C5 -38.5(3) . . . . ?
C3 Re1 C4 C5 -116.9(4) . . . . ?
C2 Re1 C4 C5 -79.4(3) . . . . ?
C3 C4 C5 C1 0.0(6) . . . . ?
Re1 C4 C5 C1 63.7(3) . . . . ?
C3 C4 C5 C6 -176.7(5) . . . . ?
Re1 C4 C5 C6 -113.0(5) . . . . ?
C3 C4 C5 Re1 -63.7(4) . . . . ?
C2 C1 C5 C4 0.3(6) . . . . ?
Re1 C1 C5 C4 -64.0(3) . . . . ?
C2 C1 C5 C6 177.1(4) . . . . ?
Re1 C1 C5 C6 112.8(5) . . . . ?
C2 C1 C5 Re1 64.3(4) . . . . ?
C23 Re1 C5 C4 -170.5(3) . . . . ?
C22 Re1 C5 C4 -75.7(3) . . . . ?
C24 Re1 C5 C4 57.5(6) . . . . ?
C1 Re1 C5 C4 115.3(4) . . . . ?
C3 Re1 C5 C4 36.5(3) . . . . ?
C2 Re1 C5 C4 78.6(3) . . . . ?
C23 Re1 C5 C1 74.2(3) . . . . ?
C22 Re1 C5 C1 169.0(3) . . . . ?
C24 Re1 C5 C1 -57.8(6) . . . . ?
C4 Re1 C5 C1 -115.3(4) . . . . ?
C3 Re1 C5 C1 -78.7(3) . . . . ?
C2 Re1 C5 C1 -36.6(3) . . . . ?
C23 Re1 C5 C6 -46.0(4) . . . . ?
C22 Re1 C5 C6 48.8(4) . . . . ?
C24 Re1 C5 C6 -178.0(5) . . . . ?
C1 Re1 C5 C6 -120.2(5) . . . . ?
C4 Re1 C5 C6 124.5(5) . . . . ?
C3 Re1 C5 C6 161.0(4) . . . . ?
C2 Re1 C5 C6 -156.8(4) . . . . ?
C4 C5 C6 O1 175.4(5) . . . . ?
C1 C5 C6 O1 -0.8(7) . . . . ?
Re1 C5 C6 O1 86.1(5) . . . . ?
C4 C5 C6 C7 -7.5(7) . . . . ?
C1 C5 C6 C7 176.4(5) . . . . ?
Re1 C5 C6 C7 -96.8(4) . . . . ?
O1 C6 C7 C8 -10.7(7) . . . . ?
C5 C6 C7 C8 172.2(4) . . . . ?
C6 C7 C8 C9 169.0(4) . . . . ?
C7 C8 C9 C10 173.6(4) . . . . ?
C11 N1 C10 C9 -167.1(4) . . . . ?
C13 N1 C10 C9 69.3(5) . . . . ?
C8 C9 C10 N1 163.2(4) . . . . ?
C13 N1 C11 C12 -60.7(5) . . . . ?
C10 N1 C11 C12 173.2(4) . . . . ?
C15 N2 C12 C11 173.6(4) . . . . ?
C14 N2 C12 C11 -56.4(5) . . . . ?
N1 C11 C12 N2 59.3(5) . . . . ?
C11 N1 C13 C14 59.9(5) . . . . ?
C10 N1 C13 C14 -175.3(4) . . . . ?
C15 N2 C14 C13 -175.7(4) . . . . ?
C12 N2 C14 C13 56.1(5) . . . . ?
N1 C13 C14 N2 -58.1(5) . . . . ?
C14 N2 C15 C20 121.0(5) . . . . ?
C12 N2 C15 C20 -111.9(5) . . . . ?
C14 N2 C15 C16 -61.4(6) . . . . ?
C12 N2 C15 C16 65.7(5) . . . . ?
C21 O2 C16 C15 -168.9(5) . . . . ?
C21 O2 C16 C17 11.4(8) . . . . ?
C20 C15 C16 O2 178.2(5) . . . . ?
N2 C15 C16 O2 0.6(7) . . . . ?
C20 C15 C16 C17 -2.1(7) . . . . ?
N2 C15 C16 C17 -179.7(5) . . . . ?
O2 C16 C17 C18 -179.1(5) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C17 C18 C19 C20 0.7(9) . . . . ?
C16 C15 C20 C19 2.3(8) . . . . ?
N2 C15 C20 C19 179.9(5) . . . . ?
C18 C19 C20 C15 -1.6(8) . . . . ?
C23 Re1 C22 O22 129(6) . . . . ?
C24 Re1 C22 O22 -141(6) . . . . ?
C5 Re1 C22 O22 24(6) . . . . ?
C1 Re1 C22 O22 34(6) . . . . ?
C4 Re1 C22 O22 -11(6) . . . . ?
C3 Re1 C22 O22 -39(6) . . . . ?
C2 Re1 C22 O22 -28(7) . . . . ?
C22 Re1 C23 O23 -127(5) . . . . ?
C24 Re1 C23 O23 143(5) . . . . ?
C5 Re1 C23 O23 -22(5) . . . . ?
C1 Re1 C23 O23 13(5) . . . . ?
C4 Re1 C23 O23 -31(6) . . . . ?
C3 Re1 C23 O23 32(6) . . . . ?
C2 Re1 C23 O23 41(6) . . . . ?
C23 Re1 C24 O24 150(23) . . . . ?
C22 Re1 C24 O24 59(23) . . . . ?
C5 Re1 C24 O24 -76(24) . . . . ?
C1 Re1 C24 O24 -118(23) . . . . ?
C4 Re1 C24 O24 -35(24) . . . . ?
C3 Re1 C24 O24 -58(23) . . . . ?
C2 Re1 C24 O24 -95(23) . . . . ?
