#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001395.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_7001395
loop_
_publ_author_name
'Kabir, S. E.'
'Alam, J.'
'Ghosh, S.'
'Kundu, K.'
'Hogarth, G.'
'Tocher, D. A.'
'Hossain, G. M. G.'
'Roesky, H. W.'
_publ_section_title
;
 Synthesis, structure and reactivity of tetranuclear square-type
 complexes of rhenium and manganese bearing pyrimidine-2-thiolate
 (pymS) ligands: versatile and efficient precursors for mono- and
 polynuclear compounds containing M(CO)3 (M = Re, Mn) fragments
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4458
_journal_page_last               4467
_journal_paper_doi               10.1039/b815337j
_journal_year                    2009
_chemical_formula_moiety         '(C58 H51 N2 O2 P4 Re S) 0.25(CH2Cl2)'
_chemical_formula_sum            'C58.25 H51.5 Cl0.5 N2 O2 P4 Re S'
_chemical_formula_weight         1171.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.3720(4)
_cell_length_b                   22.5986(5)
_cell_length_c                   10.7794(2)
_cell_measurement_reflns_used    5279
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     5449.80(19)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEP3 for windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.826
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω 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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25837
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  0.7915
_exptl_absorpt_correction_T_min  0.6397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Blessing, Acta Cryst. (1995)]
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2362
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.600
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5279
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0218P)²+5.1486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                4234
_reflns_number_total             5279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815337j.txt
_cod_data_source_block           comp10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C58.25 H51.50 Cl0.50 N2 O2 P4 Re S'
_cod_database_code               7001395
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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 0.116834(9) 0.2500 0.115265(17) 0.02319(8) Uani 1 2 d S . .
S1 S 0.20899(6) 0.2500 0.25346(15) 0.0422(4) Uani 1 2 d S . .
P1 P 0.11679(4) 0.35609(4) 0.12252(8) 0.0262(2) Uani 1 1 d . A .
P2 P 0.30428(6) 0.41307(7) 0.05273(18) 0.0830(5) Uani 1 1 d . . .
O1 O -0.01019(17) 0.2500 0.0143(4) 0.0418(10) Uani 1 2 d S . .
O2 O 0.17472(19) 0.2500 -0.1423(4) 0.0494(11) Uani 1 2 d S . .
N1 N 0.0982(2) 0.2500 0.3131(4) 0.0333(11) Uani 1 2 d S . .
N2 N 0.1642(3) 0.2500 0.4877(6) 0.0617(17) Uani 1 2 d S . .
C1 C 0.0380(2) 0.2500 0.0509(5) 0.0313(12) Uani 1 2 d S . .
C2 C 0.1520(2) 0.2500 -0.0453(6) 0.0356(13) Uani 1 2 d S . .
C3 C 0.1535(3) 0.2500 0.3675(5) 0.0297(13) Uani 1 2 d S . .
C4 C 0.1169(4) 0.2500 0.5658(6) 0.0566(19) Uani 1 2 d SU . .
H4 H 0.1229 0.2500 0.6531 0.068 Uiso 1 2 calc SR . .
C5 C 0.0592(4) 0.2500 0.5172(6) 0.061(2) Uani 1 2 d S . .
H5 H 0.0256 0.2500 0.5712 0.074 Uiso 1 2 calc SR . .
C6 C 0.0509(3) 0.2500 0.3892(6) 0.0433(16) Uani 1 2 d S . .
H6 H 0.0116 0.2500 0.3558 0.052 Uiso 1 2 calc SR . .
C7 C 0.06982(10) 0.38481(11) 0.24893(19) 0.0307(9) Uani 1 1 d G . .
C8 C 0.09391(9) 0.41082(12) 0.3545(2) 0.0416(10) Uani 1 1 d G . .
H8 H 0.1358 0.4175 0.3600 0.050 Uiso 1 1 calc R . .
C9 C 0.05678(13) 0.42711(12) 0.45212(19) 0.0498(12) Uani 1 1 d G . .
H9 H 0.0732 0.4449 0.5243 0.060 Uiso 1 1 calc R . .
C10 C -0.00445(12) 0.41738(12) 0.4441(2) 0.0492(12) Uani 1 1 d G . .
H10 H -0.0298 0.4285 0.5108 0.059 Uiso 1 1 calc R . .
C11 C -0.02854(8) 0.39137(12) 0.3385(3) 0.0440(11) Uani 1 1 d G . .
H11 H -0.0704 0.3847 0.3330 0.053 Uiso 1 1 calc R . .
C12 C 0.00859(10) 0.37509(11) 0.2409(2) 0.0366(9) Uani 1 1 d G . .
H12 H -0.0079 0.3573 0.1687 0.044 Uiso 1 1 calc R . .
C13 C 0.08673(12) 0.39710(10) -0.01119(19) 0.0325(9) Uani 1 1 d G . .
C14 C 0.08301(13) 0.45838(10) -0.0032(2) 0.0480(11) Uani 1 1 d G . .
H14 H 0.0952 0.4780 0.0705 0.058 Uiso 1 1 calc R . .
C15 C 0.06141(14) 0.49092(8) -0.1030(3) 0.0532(12) Uani 1 1 d G . .
H15 H 0.0589 0.5328 -0.0976 0.064 Uiso 1 1 calc R . .
C16 C 0.04353(13) 0.46218(11) -0.2108(2) 0.0518(12) Uani 1 1 d G . .
H16 H 0.0288 0.4844 -0.2791 0.062 Uiso 1 1 calc R . .
C17 C 0.04725(13) 0.40090(11) -0.21881(19) 0.0522(12) Uani 1 1 d G . .
H17 H 0.0350 0.3813 -0.2925 0.063 Uiso 1 1 calc R . .
C18 C 0.06885(13) 0.36836(8) -0.1190(2) 0.0408(10) Uani 1 1 d G . .
H18 H 0.0714 0.3265 -0.1244 0.049 Uiso 1 1 calc R . .
C19 C 0.18912(17) 0.39220(17) 0.1450(4) 0.0389(10) Uani 1 1 d . . .
H19A H 0.1837 0.4357 0.1478 0.047 Uiso 1 1 calc R A .
H19B H 0.2068 0.3794 0.2247 0.047 Uiso 1 1 calc R . .
C20 C 0.23126(17) 0.37571(19) 0.0374(4) 0.0494(12) Uani 1 1 d . A .
H20A H 0.2126 0.3872 -0.0423 0.059 Uiso 1 1 calc R . .
H20B H 0.2374 0.3323 0.0364 0.059 Uiso 1 1 calc R . .
C21 C 0.28406(15) 0.49108(13) 0.0312(4) 0.0674(15) Uani 1 1 d G A .
C22 C 0.30860(15) 0.5318(2) 0.1134(3) 0.0804(18) Uani 1 1 d G . .
H22 H 0.3354 0.5188 0.1761 0.096 Uiso 1 1 calc R A .
C23 C 0.2939(2) 0.59135(19) 0.1038(4) 0.091(2) Uani 1 1 d G A .
H23 H 0.3106 0.6192 0.1600 0.109 Uiso 1 1 calc R . .
C24 C 0.2546(2) 0.61024(13) 0.0121(5) 0.096(2) Uani 1 1 d G . .
H24 H 0.2445 0.6510 0.0056 0.115 Uiso 1 1 calc R A .
C25 C 0.23007(15) 0.56956(19) -0.0701(4) 0.0796(18) Uani 1 1 d G A .
H25 H 0.2032 0.5825 -0.1328 0.096 Uiso 1 1 calc R . .
C26 C 0.24479(15) 0.50998(16) -0.0606(3) 0.0751(16) Uani 1 1 d G . .
H26 H 0.2280 0.4822 -0.1168 0.090 Uiso 1 1 calc R A .
C27 C 0.3428(3) 0.3923(3) -0.0696(6) 0.043(3) Uani 0.50 1 d PG A 1
C28 C 0.3654(3) 0.3350(3) -0.0623(6) 0.056(3) Uani 0.50 1 d PG A 1
H28 H 0.3602 0.3126 0.0115 0.067 Uiso 0.50 1 calc PR A 1
C29 C 0.3954(3) 0.3106(3) -0.1629(8) 0.069(3) Uani 0.50 1 d PG A 1
H29 H 0.4108 0.2715 -0.1579 0.083 Uiso 0.50 1 calc PR A 1
C30 C 0.4029(3) 0.3435(4) -0.2709(7) 0.074(4) Uani 0.50 1 d PG A 1
H30 H 0.4235 0.3268 -0.3396 0.088 Uiso 0.50 1 calc PR A 1
C31 C 0.3804(4) 0.4007(4) -0.2782(6) 0.073(5) Uani 0.50 1 d PG A 1
H31 H 0.3855 0.4231 -0.3519 0.088 Uiso 0.50 1 calc PR A 1
C32 C 0.3503(4) 0.4251(3) -0.1775(7) 0.059(4) Uani 0.50 1 d PG A 1
H32 H 0.3349 0.4642 -0.1825 0.071 Uiso 0.50 1 calc PR A 1
C27' C 0.3307(3) 0.3872(4) -0.1338(7) 0.057(4) Uani 0.50 1 d PG A 2
C28' C 0.3162(3) 0.3325(3) -0.1841(7) 0.075(3) Uani 0.50 1 d PG A 2
H28' H 0.2890 0.3071 -0.1421 0.090 Uiso 0.50 1 calc PR A 2
C29' C 0.3413(4) 0.3148(3) -0.2960(7) 0.094(4) Uani 0.50 1 d PG A 2
H29' H 0.3314 0.2773 -0.3304 0.113 Uiso 0.50 1 calc PR A 2
C30' C 0.3810(4) 0.3518(5) -0.3576(7) 0.093(5) Uani 0.50 1 d PG A 2
H30' H 0.3982 0.3397 -0.4341 0.112 Uiso 0.50 1 calc PR A 2
C31' C 0.3956(3) 0.4066(4) -0.3073(10) 0.090(6) Uani 0.50 1 d PG A 2
H31' H 0.4228 0.4319 -0.3494 0.108 Uiso 0.50 1 calc PR A 2
C32' C 0.3704(4) 0.4243(3) -0.1954(10) 0.109(9) Uani 0.50 1 d PG A 2
H32' H 0.3804 0.4617 -0.1610 0.131 Uiso 0.50 1 calc PR A 2
C33 C 0.8522(10) 0.2500 0.096(2) 0.048(6) Uani 0.25 2 d SP . .
H33A H 0.8807 0.2500 0.0254 0.057 Uiso 0.25 2 calc SPR . .
H33B H 0.8112 0.2500 0.0611 0.057 Uiso 0.25 2 calc SPR . .
Cl1 Cl 0.8627(2) 0.3133(3) 0.1840(7) 0.087(2) Uani 0.25 1 d P . .
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'
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'
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
C1 Re1 C2 93.0(2) . . ?
C1 Re1 N1 100.4(2) . . ?
C2 Re1 N1 166.6(2) . . ?
C1 Re1 P1 90.66(2) . . ?
C2 Re1 P1 91.71(2) . . ?
N1 Re1 P1 88.16(2) . . ?
C1 Re1 P1 90.66(2) . 7_565 ?
C2 Re1 P1 91.71(2) . 7_565 ?
N1 Re1 P1 88.16(2) . 7_565 ?
P1 Re1 P1 176.26(4) . 7_565 ?
C1 Re1 S1 165.63(16) . . ?
C2 Re1 S1 101.40(17) . . ?
N1 Re1 S1 65.21(13) . . ?
P1 Re1 S1 88.93(2) . . ?
P1 Re1 S1 88.93(2) 7_565 . ?
C3 S1 Re1 80.60(18) . . ?
C19 P1 C7 104.49(16) . . ?
C19 P1 C13 101.67(15) . . ?
C7 P1 C13 101.17(12) . . ?
C19 P1 Re1 116.74(14) . . ?
C7 P1 Re1 112.16(9) . . ?
C13 P1 Re1 118.54(9) . . ?
C27 P2 C21 107.6(3) . . ?
C27 P2 C20 105.1(3) . . ?
C21 P2 C20 102.11(19) . . ?
C27 P2 C27' 16.2(3) . . ?
C21 P2 C27' 102.0(3) . . ?
C20 P2 C27' 92.0(3) . . ?
C6 N1 C3 116.9(5) . . ?
C6 N1 Re1 138.8(4) . . ?
C3 N1 Re1 104.3(4) . . ?
C3 N2 C4 118.0(6) . . ?
O1 C1 Re1 178.6(5) . . ?
O2 C2 Re1 178.5(5) . . ?
N2 C3 N1 125.8(6) . . ?
N2 C3 S1 124.3(5) . . ?
N1 C3 S1 109.9(4) . . ?
N2 C4 C5 119.4(6) . . ?
N2 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.7(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N1 C6 C5 120.1(6) . . ?
N1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 P1 122.31(14) . . ?
C12 C7 P1 117.46(14) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 P1 118.36(14) . . ?
C18 C13 P1 121.63(14) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 P1 109.5(3) . . ?
C20 C19 H19A 109.8 . . ?
P1 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
P1 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C19 C20 P2 111.3(3) . . ?
C19 C20 H20A 109.4 . . ?
P2 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
P2 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P2 117.2(3) . . ?
C26 C21 P2 122.8(3) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 P2 114.3(5) . . ?
C32 C27 P2 125.6(5) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C28' C27' C32' 120.0 . . ?
C28' C27' P2 122.4(5) . . ?
C32' C27' P2 117.0(5) . . ?
C29' C28' C27' 120.0 . . ?
C29' C28' H28' 120.0 . . ?
C27' C28' H28' 120.0 . . ?
C28' C29' C30' 120.0 . . ?
C28' C29' H29' 120.0 . . ?
C30' C29' H29' 120.0 . . ?
C31' C30' C29' 120.0 . . ?
C31' C30' H30' 120.0 . . ?
C29' C30' H30' 120.0 . . ?
C32' C31' C30' 120.0 . . ?
C32' C31' H31' 120.0 . . ?
C30' C31' H31' 120.0 . . ?
C31' C32' C27' 120.0 . . ?
C31' C32' H32' 120.0 . . ?
C27' C32' H32' 120.0 . . ?
Cl1 C33 Cl1 111.1(14) . 7_565 ?
Cl1 C33 H33A 109.4 . . ?
Cl1 C33 H33A 109.4 7_565 . ?
Cl1 C33 H33B 109.4 . . ?
Cl1 C33 H33B 109.4 7_565 . ?
H33A C33 H33B 108.0 . . ?
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 C1 1.896(6) . ?
Re1 C2 1.901(6) . ?
Re1 N1 2.173(5) . ?
Re1 P1 2.3988(9) . ?
Re1 P1 2.3988(9) 7_565 ?
Re1 S1 2.5436(14) . ?
S1 C3 1.747(6) . ?
P1 C19 1.828(4) . ?
P1 C7 1.839(2) . ?
P1 C13 1.8408(19) . ?
P2 C27 1.644(6) . ?
P2 C21 1.835(3) . ?
P2 C20 1.846(4) . ?
P2 C27' 2.176(7) . ?
O1 C1 1.147(6) . ?
O2 C2 1.163(6) . ?
N1 C6 1.339(7) . ?
N1 C3 1.370(7) . ?
N2 C3 1.317(7) . ?
N2 C4 1.353(9) . ?
C4 C5 1.393(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.540(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C27' C28' 1.3900 . ?
C27' C32' 1.3900 . ?
C28' C29' 1.3900 . ?
C28' H28' 0.9500 . ?
C29' C30' 1.3900 . ?
C29' H29' 0.9500 . ?
C30' C31' 1.3900 . ?
C30' H30' 0.9500 . ?
C31' C32' 1.3900 . ?
C31' H31' 0.9500 . ?
C32' H32' 0.9500 . ?
C33 Cl1 1.734(15) . ?
C33 Cl1 1.734(15) 7_565 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
