#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:53:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179819 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/15/7011564.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_7011564
loop_
_publ_author_name
'Lazzaro, Antonio'
'Vertuani, Gianni'
'Bergamini, Paola'
'Mantovani, Nicoletta'
'Marchi, Andrea'
'Marvelli, Lorenza'
'Rossi, Roberto'
'Bertolasi, Valerio'
'Ferretti, Valeria'
_publ_section_title
;
 Synthesis, characterization, properties and structures of
 rhenium-(ii), -(iii), and -(v) complexes containing amino acids
 conjugated with a 2-aminothiazole ligand
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2843
_journal_paper_doi               10.1039/b201609p
_journal_year                    2002
_chemical_formula_moiety         'C53 H42 Cl N4 O2 P2 Re S'
_chemical_formula_sum            'C53 H42 Cl N4 O2 P2 Re S'
_chemical_formula_weight         1082.56
_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                 108.7751(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8074(6)
_cell_length_b                   9.9213(2)
_cell_length_c                   23.4766(8)
_cell_measurement_reflns_used    29480
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.07
_cell_volume                     4588.5(2)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997'
_computing_data_collection       'Kappa CCD server software, 1997'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29480
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    2.869
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
SORTAV (R.H. Blessing, Acta Crystallogr., 1995, A51, 33)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0303P)²+13.0693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                8217
_reflns_number_total             10883
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b201609p.txt
_cod_data_source_block           (11)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4588.4(2)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011564
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 0.249145(12) 0.07869(2) -0.014201(11) 0.03462(8) Uani 1 1 d . . .
Cl1 Cl 0.32876(9) 0.22130(17) -0.04260(9) 0.0554(4) Uani 1 1 d . . .
S1 S 0.15158(10) -0.32416(18) 0.01372(10) 0.0600(5) Uani 1 1 d . . .
P1 P 0.16991(8) 0.09928(15) -0.11854(7) 0.0376(4) Uani 1 1 d . . .
P2 P 0.32904(8) 0.06146(15) 0.08917(8) 0.0394(4) Uani 1 1 d . . .
O1 O 0.2991(2) -0.0718(4) -0.0423(2) 0.0423(10) Uani 1 1 d . . .
O2 O 0.0741(3) 0.2400(6) -0.0031(3) 0.0782(17) Uani 1 1 d . . .
N1 N 0.1923(2) -0.0862(5) 0.0011(2) 0.0383(11) Uani 1 1 d . . .
N2 N 0.2615(3) -0.2735(5) -0.0144(2) 0.0449(13) Uani 1 1 d . . .
N3 N 0.2078(3) 0.2005(5) 0.0149(2) 0.0397(12) Uani 1 1 d . . .
N4 N 0.1865(3) 0.2890(5) 0.0444(3) 0.0484(14) Uani 1 1 d . . .
C1 C 0.1321(3) -0.0730(7) 0.0146(3) 0.0481(16) Uani 1 1 d . . .
H1 H 0.1130 0.0103 0.0177 0.058 Uiso 1 1 calc R . .
C2 C 0.1037(4) -0.1903(7) 0.0228(3) 0.0561(19) Uani 1 1 d . . .
H2 H 0.0637 -0.1976 0.0321 0.067 Uiso 1 1 calc R . .
C3 C 0.2089(3) -0.2151(6) -0.0014(3) 0.0433(15) Uani 1 1 d . . .
C4 C 0.3021(3) -0.2021(6) -0.0348(3) 0.0399(14) Uani 1 1 d . . .
C5 C 0.3554(3) -0.2716(6) -0.0525(3) 0.0481(16) Uani 1 1 d . . .
C6 C 0.3667(4) -0.4092(7) -0.0423(4) 0.062(2) Uani 1 1 d . . .
H6 H 0.3399 -0.4583 -0.0249 0.074 Uiso 1 1 calc R . .
C7 C 0.4173(4) -0.4728(8) -0.0578(5) 0.081(3) Uani 1 1 d . . .
H7 H 0.4251 -0.5644 -0.0502 0.097 Uiso 1 1 calc R . .
C8 C 0.4563(5) -0.4020(9) -0.0844(5) 0.088(3) Uani 1 1 d . . .
H8 H 0.4906 -0.4457 -0.0946 0.105 Uiso 1 1 calc R . .
C9 C 0.4453(4) -0.2665(9) -0.0961(5) 0.088(3) Uani 1 1 d . . .
H9 H 0.4718 -0.2191 -0.1146 0.105 Uiso 1 1 calc R . .
C10 C 0.3947(4) -0.2010(7) -0.0803(4) 0.066(2) Uani 1 1 d . . .
H10 H 0.3871 -0.1095 -0.0883 0.079 Uiso 1 1 calc R . .
C11 C 0.1182(3) 0.2991(6) 0.0359(3) 0.0471(16) Uani 1 1 d . . .
C12 C 0.1020(3) 0.3910(6) 0.0797(3) 0.0423(15) Uani 1 1 d . . .
C13 C 0.1493(4) 0.4310(7) 0.1330(3) 0.0536(17) Uani 1 1 d . . .
H13 H 0.1944 0.4042 0.1423 0.064 Uiso 1 1 calc R . .
C14 C 0.1295(4) 0.5112(8) 0.1726(4) 0.068(2) Uani 1 1 d . . .
H14 H 0.1610 0.5355 0.2092 0.082 Uiso 1 1 calc R . .
C15 C 0.0642(5) 0.5549(8) 0.1583(4) 0.068(2) Uani 1 1 d . . .
H15 H 0.0519 0.6111 0.1848 0.082 Uiso 1 1 calc R . .
C16 C 0.0169(4) 0.5177(8) 0.1063(4) 0.067(2) Uani 1 1 d . . .
H16 H -0.0275 0.5484 0.0968 0.081 Uiso 1 1 calc R . .
C17 C 0.0353(4) 0.4336(7) 0.0673(4) 0.0551(17) Uani 1 1 d . . .
H17 H 0.0025 0.4051 0.0321 0.066 Uiso 1 1 calc R . .
C18 C 0.1461(3) 0.2714(6) -0.1442(3) 0.0431(15) Uani 1 1 d . . .
C19 C 0.1746(3) 0.3835(6) -0.1096(3) 0.0465(16) Uani 1 1 d . . .
H19 H 0.2048 0.3716 -0.0710 0.056 Uiso 1 1 calc R . .
C20 C 0.1585(4) 0.5121(7) -0.1321(4) 0.059(2) Uani 1 1 d . . .
H20 H 0.1784 0.5861 -0.1088 0.070 Uiso 1 1 calc R . .
C21 C 0.1136(5) 0.5308(8) -0.1883(4) 0.071(2) Uani 1 1 d . . .
H21 H 0.1037 0.6178 -0.2034 0.085 Uiso 1 1 calc R . .
C22 C 0.0826(4) 0.4221(8) -0.2231(4) 0.070(2) Uani 1 1 d . . .
H22 H 0.0506 0.4358 -0.2608 0.084 Uiso 1 1 calc R . .
C23 C 0.0994(4) 0.2932(7) -0.2016(3) 0.0593(19) Uani 1 1 d . . .
H23 H 0.0795 0.2198 -0.2255 0.071 Uiso 1 1 calc R . .
C24 C 0.0882(3) 0.0172(6) -0.1297(3) 0.0427(15) Uani 1 1 d . . .
C25 C 0.0341(3) 0.0873(8) -0.1224(3) 0.0550(17) Uani 1 1 d . . .
H25 H 0.0380 0.1791 -0.1140 0.066 Uiso 1 1 calc R . .
C26 C -0.0260(4) 0.0214(9) -0.1275(3) 0.063(2) Uani 1 1 d . . .
H26 H -0.0618 0.0692 -0.1218 0.075 Uiso 1 1 calc R . .
C27 C -0.0335(4) -0.1112(9) -0.1406(4) 0.078(3) Uani 1 1 d . . .
H27 H -0.0750 -0.1539 -0.1465 0.094 Uiso 1 1 calc R . .
C28 C 0.0210(5) -0.1812(9) -0.1450(5) 0.101(4) Uani 1 1 d . . .
H28 H 0.0173 -0.2736 -0.1518 0.121 Uiso 1 1 calc R . .
C29 C 0.0817(5) -0.1175(7) -0.1396(5) 0.084(3) Uani 1 1 d . . .
H29 H 0.1182 -0.1673 -0.1427 0.100 Uiso 1 1 calc R . .
C30 C 0.1973(4) 0.0280(7) -0.1783(3) 0.0504(17) Uani 1 1 d . . .
C31 C 0.1526(7) -0.0193(14) -0.2297(5) 0.124(4) Uani 1 1 d . . .
H31 H 0.1059 -0.0084 -0.2397 0.149 Uiso 1 1 calc R . .
C32 C 0.1842(13) -0.088(2) -0.2672(11) 0.35(2) Uani 1 1 d . . .
H32 H 0.1611 -0.1624 -0.2882 0.425 Uiso 1 1 calc R . .
C33 C 0.2332(9) -0.063(2) -0.2742(5) 0.189(10) Uani 1 1 d . . .
H33 H 0.2398 -0.0669 -0.3115 0.227 Uiso 1 1 calc R . .
C34 C 0.2830(10) -0.024(2) -0.2223(10) 0.207(9) Uani 1 1 d . . .
H34 H 0.3285 -0.0336 -0.2191 0.248 Uiso 1 1 calc R . .
C35 C 0.2647(6) 0.0321(14) -0.1723(6) 0.127(5) Uani 1 1 d . . .
H35 H 0.2968 0.0683 -0.1384 0.152 Uiso 1 1 calc R . .
C36 C 0.3616(3) 0.2231(6) 0.1258(3) 0.0454(15) Uani 1 1 d . . .
C37 C 0.4032(4) 0.2248(8) 0.1847(3) 0.063(2) Uani 1 1 d . . .
H37 H 0.4156 0.1440 0.2055 0.075 Uiso 1 1 calc R . .
C38 C 0.4268(4) 0.3463(9) 0.2137(4) 0.075(2) Uani 1 1 d . . .
H38 H 0.4548 0.3466 0.2536 0.090 Uiso 1 1 calc R . .
C39 C 0.4087(5) 0.4650(8) 0.1833(4) 0.074(2) Uani 1 1 d . . .
H39 H 0.4240 0.5461 0.2028 0.088 Uiso 1 1 calc R . .
C40 C 0.3690(5) 0.4656(8) 0.1253(4) 0.074(2) Uani 1 1 d . . .
H40 H 0.3578 0.5470 0.1048 0.089 Uiso 1 1 calc R . .
C41 C 0.3444(4) 0.3444(7) 0.0957(4) 0.0573(19) Uani 1 1 d . . .
H41 H 0.3166 0.3455 0.0558 0.069 Uiso 1 1 calc R . .
C42 C 0.4060(3) -0.0412(6) 0.1036(3) 0.0457(16) Uani 1 1 d . . .
C43 C 0.4383(4) -0.0395(7) 0.0603(4) 0.0566(19) Uani 1 1 d . . .
H43 H 0.4199 0.0099 0.0251 0.068 Uiso 1 1 calc R . .
C44 C 0.4979(4) -0.1113(9) 0.0693(5) 0.075(2) Uani 1 1 d . . .
H44 H 0.5191 -0.1110 0.0399 0.090 Uiso 1 1 calc R . .
C45 C 0.5257(4) -0.1826(8) 0.1213(5) 0.075(3) Uani 1 1 d . . .
H45 H 0.5660 -0.2299 0.1273 0.090 Uiso 1 1 calc R . .
C46 C 0.4950(4) -0.1845(8) 0.1640(4) 0.072(2) Uani 1 1 d . . .
H46 H 0.5145 -0.2330 0.1992 0.086 Uiso 1 1 calc R . .
C47 C 0.4346(4) -0.1148(7) 0.1560(4) 0.0598(19) Uani 1 1 d . . .
H47 H 0.4136 -0.1175 0.1855 0.072 Uiso 1 1 calc R . .
C48 C 0.2856(3) -0.0081(7) 0.1379(3) 0.0491(17) Uani 1 1 d . . .
C49 C 0.2516(4) 0.0718(9) 0.1669(3) 0.063(2) Uani 1 1 d . . .
H49 H 0.2547 0.1651 0.1647 0.076 Uiso 1 1 calc R . .
C50 C 0.2126(4) 0.0165(12) 0.1994(4) 0.083(3) Uani 1 1 d . . .
H50 H 0.1901 0.0720 0.2187 0.099 Uiso 1 1 calc R . .
C51 C 0.2079(5) -0.1220(14) 0.2026(4) 0.095(4) Uani 1 1 d . . .
H51 H 0.1831 -0.1605 0.2251 0.114 Uiso 1 1 calc R . .
C52 C 0.2393(5) -0.2017(12) 0.1730(5) 0.097(4) Uani 1 1 d . . .
H52 H 0.2347 -0.2948 0.1746 0.117 Uiso 1 1 calc R . .
C53 C 0.2779(4) -0.1492(8) 0.1407(3) 0.065(2) Uani 1 1 d . . .
H53 H 0.2989 -0.2063 0.1207 0.078 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N3 Re1 O1 175.7(2) . . ?
N3 Re1 N1 95.5(2) . . ?
O1 Re1 N1 81.96(17) . . ?
N3 Re1 Cl1 99.75(16) . . ?
O1 Re1 Cl1 82.79(12) . . ?
N1 Re1 Cl1 164.71(14) . . ?
N3 Re1 P2 85.64(17) . . ?
O1 Re1 P2 90.85(13) . . ?
N1 Re1 P2 90.90(14) . . ?
Cl1 Re1 P2 90.41(6) . . ?
N3 Re1 P1 94.29(17) . . ?
O1 Re1 P1 89.27(13) . . ?
N1 Re1 P1 90.08(14) . . ?
Cl1 Re1 P1 88.64(6) . . ?
P2 Re1 P1 179.02(5) . . ?
C2 S1 C3 90.4(3) . . ?
C30 P1 C24 103.0(3) . . ?
C30 P1 C18 103.2(3) . . ?
C24 P1 C18 103.2(3) . . ?
C30 P1 Re1 117.1(2) . . ?
C24 P1 Re1 113.4(2) . . ?
C18 P1 Re1 115.2(2) . . ?
C48 P2 C42 104.8(3) . . ?
C48 P2 C36 102.8(3) . . ?
C42 P2 C36 103.2(3) . . ?
C48 P2 Re1 109.5(2) . . ?
C42 P2 Re1 119.5(2) . . ?
C36 P2 Re1 115.4(2) . . ?
C4 O1 Re1 133.5(4) . . ?
C3 N1 C1 111.3(5) . . ?
C3 N1 Re1 124.7(4) . . ?
C1 N1 Re1 123.9(4) . . ?
C4 N2 C3 121.0(5) . . ?
N4 N3 Re1 170.1(5) . . ?
N3 N4 C11 119.6(5) . . ?
C2 C1 N1 114.8(6) . . ?
C2 C1 H1 122.6 . . ?
N1 C1 H1 122.6 . . ?
C1 C2 S1 110.6(5) . . ?
C1 C2 H2 124.7 . . ?
S1 C2 H2 124.7 . . ?
N1 C3 N2 131.2(5) . . ?
N1 C3 S1 112.8(5) . . ?
N2 C3 S1 116.0(4) . . ?
O1 C4 N2 125.3(6) . . ?
O1 C4 C5 115.7(5) . . ?
N2 C4 C5 119.0(5) . . ?
C10 C5 C6 118.9(6) . . ?
C10 C5 C4 120.4(6) . . ?
C6 C5 C4 120.7(6) . . ?
C7 C6 C5 120.4(7) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 120.2(8) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.6(8) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 119.7(8) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C5 120.1(7) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
O2 C11 N4 124.6(6) . . ?
O2 C11 C12 122.0(6) . . ?
N4 C11 C12 113.4(6) . . ?
C13 C12 C17 118.5(6) . . ?
C13 C12 C11 123.1(6) . . ?
C17 C12 C11 118.3(6) . . ?
C12 C13 C14 119.7(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.5(8) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.9(8) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.3(8) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C12 121.1(7) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C19 C18 C23 118.1(6) . . ?
C19 C18 P1 122.4(5) . . ?
C23 C18 P1 119.5(5) . . ?
C20 C19 C18 120.7(7) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 120.2(7) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.7(7) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 119.5(7) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C29 C24 C25 118.5(7) . . ?
C29 C24 P1 120.1(6) . . ?
C25 C24 P1 121.1(5) . . ?
C26 C25 C24 120.1(7) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 121.2(8) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 118.4(8) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C27 C28 C29 121.3(8) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C24 C29 C28 120.4(8) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C35 119.5(9) . . ?
C31 C30 P1 121.9(7) . . ?
C35 C30 P1 118.4(7) . . ?
C30 C31 C32 113.4(14) . . ?
C30 C31 H31 123.3 . . ?
C32 C31 H31 123.3 . . ?
C33 C32 C31 127.3(17) . . ?
C33 C32 H32 116.4 . . ?
C31 C32 H32 116.3 . . ?
C32 C33 C34 113.5(15) . . ?
C32 C33 H33 123.3 . . ?
C34 C33 H33 123.2 . . ?
C33 C34 C35 120.1(15) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 115.7(13) . . ?
C30 C35 H35 122.1 . . ?
C34 C35 H35 122.2 . . ?
C37 C36 C41 118.6(6) . . ?
C37 C36 P2 119.8(5) . . ?
C41 C36 P2 121.6(5) . . ?
C36 C37 C38 120.7(8) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 119.7(8) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 120.6(8) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 120.3(8) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 120.0(7) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C47 119.0(7) . . ?
C43 C42 P2 117.3(5) . . ?
C47 C42 P2 123.7(6) . . ?
C44 C43 C42 120.2(8) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.2(9) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 120.3(8) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 121.0(8) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C42 119.3(8) . . ?
C46 C47 H47 120.3 . . ?
C42 C47 H47 120.3 . . ?
C49 C48 C53 117.5(7) . . ?
C49 C48 P2 122.2(6) . . ?
C53 C48 P2 119.7(6) . . ?
C48 C49 C50 121.7(9) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C51 C50 C49 119.1(10) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C52 C51 C50 120.0(9) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 121.8(10) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C52 C53 C48 119.9(9) . . ?
C52 C53 H53 120.1 . . ?
C48 C53 H53 120.1 . . ?
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 N3 1.744(5) . ?
Re1 O1 2.045(4) . ?
Re1 N1 2.116(5) . ?
Re1 Cl1 2.4292(15) . ?
Re1 P2 2.4668(17) . ?
Re1 P1 2.4819(17) . ?
S1 C2 1.715(7) . ?
S1 C3 1.729(6) . ?
P1 C30 1.818(7) . ?
P1 C24 1.826(6) . ?
P1 C18 1.825(6) . ?
P2 C48 1.808(7) . ?
P2 C42 1.834(7) . ?
P2 C36 1.842(6) . ?
O1 C4 1.304(7) . ?
O2 C11 1.218(8) . ?
N1 C3 1.330(8) . ?
N1 C1 1.394(8) . ?
N2 C4 1.305(7) . ?
N2 C3 1.358(8) . ?
N3 N4 1.284(7) . ?
N4 C11 1.374(8) . ?
C1 C2 1.346(9) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C4 C5 1.475(9) . ?
C5 C10 1.389(9) . ?
C5 C6 1.392(9) . ?
C6 C7 1.373(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.365(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.491(9) . ?
C12 C13 1.379(9) . ?
C12 C17 1.388(9) . ?
C13 C14 1.384(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.349(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.392(9) . ?
C18 C23 1.402(9) . ?
C19 C20 1.380(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.363(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.356(9) . ?
C24 C25 1.381(9) . ?
C25 C26 1.381(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.349(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.362(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(11) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.349(13) . ?
C30 C35 1.364(13) . ?
C31 C32 1.430(18) . ?
C31 H31 0.9300 . ?
C32 C33 1.11(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.38(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.457(18) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.376(10) . ?
C36 C41 1.383(9) . ?
C37 C38 1.394(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.365(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.346(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.401(10) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.388(10) . ?
C42 C47 1.390(10) . ?
C43 C44 1.386(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.367(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.352(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.393(11) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.381(10) . ?
C48 C53 1.412(10) . ?
C49 C50 1.392(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.382(15) . ?
C50 H50 0.9300 . ?
C51 C52 1.352(15) . ?
C51 H51 0.9300 . ?
C52 C53 1.372(12) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
