#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:25:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179327 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/24/4322483.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_4322483
loop_
_publ_author_name
'Berthold Nock'
'Theodosia Maina'
'Francesco Tisato'
'Minas Papadopoulos'
'Catherine P. Raptopoulou'
'Aris Terzis'
'Efstratios Chiotellis'
_publ_section_title
;
 Novel Six-Coordinate Oxorhenium "3 + 2" Mixed-Ligand Complexes Carrying
 the SNS/PO Donor Atom Set: Synthesis and Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4197
_journal_page_last               4202
_journal_paper_doi               10.1021/ic9905796
_journal_volume                  38
_journal_year                    1999
_chemical_formula_analytical
'[ReO{SCH2CH2N(C2H5)CH2CH2S}{P(C6H5)2O(C6H4)}].0.5CH3OH'
_chemical_formula_sum            'C24.5 H29 N O2.5 P Re S2'
_chemical_formula_weight         658.81
_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
_cell_angle_alpha                100.11(2)
_cell_angle_beta                 102.71(2)
_cell_angle_gamma                100.89(2)
_cell_formula_units_Z            2
_cell_length_a                   16.14(1)
_cell_length_b                   10.384(7)
_cell_length_c                   15.66(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      5.4
_cell_volume                     2449(3)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device
'Crystal Logic Dual Goniometer diffractometer'
_diffrn_measurement_method       'theta-2theta 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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7265
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.223
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            'brownish red'
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      1.76
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.138
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         6821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_obs          0.0389
_refine_ls_shift/esd_max         -0.183
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+17.1921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1011
_refine_ls_wR_factor_obs         0.0901
_reflns_number_observed          5562
_reflns_number_total             6821
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9905796_2.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+17.1921P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+17.1921P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2449(1)
_cod_database_code               4322483
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re1 Re 0.03789(2) 0.20106(3) 0.18863(2) 0.03143(11) Uani 1 d . .
O1 O -0.0639(4) 0.1181(7) 0.1275(4) 0.046(2) Uani 1 d . .
S1 S 0.1115(2) 0.0251(2) 0.1716(2) 0.0451(6) Uani 1 d . .
S2 S 0.0142(2) 0.4209(2) 0.2202(2) 0.0461(6) Uani 1 d . .
N1 N 0.1124(5) 0.2790(7) 0.1010(5) 0.037(2) Uani 1 d . .
P1 P 0.00497(14) 0.1498(2) 0.32261(15) 0.0330(5) Uani 1 d . .
O2 O 0.1543(4) 0.2945(6) 0.2878(4) 0.0357(13) Uani 1 d . .
C1 C 0.1768(8) 0.0803(12) 0.0965(8) 0.056(3) Uani 1 d . .
C2 C 0.1952(6) 0.2297(11) 0.1105(7) 0.048(2) Uani 1 d . .
C3 C 0.1367(8) 0.4303(11) 0.1234(8) 0.052(3) Uani 1 d . .
C4 C 0.0618(7) 0.4908(10) 0.1363(7) 0.053(3) Uani 1 d . .
H4A H 0.0176(7) 0.4709(10) 0.0796(7) 0.094(31) Uiso 1 calc R .
H4B H 0.0822(7) 0.5879(10) 0.1566(7) 0.094(31) Uiso 1 calc R .
C5 C 0.0515(7) 0.2270(11) 0.0086(6) 0.048(3) Uani 1 d . .
C6 C 0.0871(8) 0.2632(12) -0.0682(7) 0.062(3) Uani 1 d . .
H6A H 0.0446(21) 0.2205(62) -0.1243(7) 0.083(23) Uiso 1 calc R .
H6B H 0.1399(28) 0.2331(68) -0.0673(31) 0.083(23) Uiso 1 calc R .
H6C H 0.0993(47) 0.3591(14) -0.0616(28) 0.083(23) Uiso 1 calc R .
C7 C 0.1741(5) 0.2751(8) 0.3691(6) 0.032(2) Uani 1 d . .
C8 C 0.2585(6) 0.3205(9) 0.4248(6) 0.038(2) Uani 1 d . .
C9 C 0.2795(7) 0.2927(11) 0.5088(7) 0.047(2) Uani 1 d . .
C10 C 0.2164(7) 0.2216(11) 0.5397(7) 0.048(2) Uani 1 d . .
C11 C 0.1318(7) 0.1758(10) 0.4872(6) 0.043(2) Uani 1 d . .
C12 C 0.1100(5) 0.2015(8) 0.4019(6) 0.032(2) Uani 1 d . .
C13 C -0.0365(6) -0.0301(9) 0.3144(6) 0.036(2) Uani 1 d . .
C14 C 0.0220(7) -0.1096(10) 0.3309(6) 0.046(2) Uani 1 d . .
C15 C -0.0090(8) -0.2476(10) 0.3158(7) 0.053(3) Uani 1 d . .
C16 C -0.0964(7) -0.3063(11) 0.2834(7) 0.051(3) Uani 1 d . .
H16 H -0.1163(7) -0.3992(11) 0.2732(7) 0.101(48) Uiso 1 calc R .
C17 C -0.1544(7) -0.2273(11) 0.2663(7) 0.055(3) Uani 1 d . .
H17 H -0.2138(7) -0.2674(11) 0.2443(7) 0.099(47) Uiso 1 calc R .
C18 C -0.1261(6) -0.0886(10) 0.2810(7) 0.047(2) Uani 1 d . .
H18 H -0.1658(6) -0.0357(10) 0.2689(7) 0.074(37) Uiso 1 calc R .
C19 C -0.0710(6) 0.2366(9) 0.3626(6) 0.040(2) Uani 1 d . .
C20 C -0.0534(7) 0.3054(11) 0.4527(7) 0.048(2) Uani 1 d . .
C21 C -0.1068(8) 0.3808(13) 0.4823(9) 0.064(3) Uani 1 d . .
H21 H -0.0936(8) 0.4243(13) 0.5425(9) 0.135(45) Uiso 1 calc R .
C22 C -0.1808(10) 0.3919(12) 0.4219(9) 0.082(5) Uani 1 d . .
H22 H -0.2165(10) 0.4459(12) 0.4400(9) 0.135(45) Uiso 1 calc R .
C23 C -0.1997(10) 0.3209(16) 0.3348(12) 0.080(5) Uani 1 d . .
C24 C -0.1447(7) 0.2466(13) 0.3027(9) 0.059(3) Uani 1 d . .
Re2 Re 0.40965(2) -0.18828(3) 0.29221(3) 0.03780(12) Uani 1 d . .
O11 O 0.5083(4) -0.1782(7) 0.3584(5) 0.060(2) Uani 1 d . .
S11 S 0.3427(2) -0.4111(2) 0.2982(2) 0.0427(5) Uani 1 d . .
S12 S 0.4272(2) 0.0327(3) 0.2712(3) 0.0831(11) Uani 1 d . .
N11 N 0.3214(5) -0.1291(7) 0.3711(5) 0.043(2) Uani 1 d . .
P11 P 0.45840(15) -0.2801(2) 0.1656(2) 0.0382(5) Uani 1 d . .
O12 O 0.2985(4) -0.2218(7) 0.1847(5) 0.050(2) Uani 1 d . .
C31 C 0.2687(7) -0.3720(9) 0.3665(7) 0.050(2) Uani 1 d . .
H31A H 0.2167(7) -0.4450(9) 0.3495(7) 0.083(28) Uiso 1 calc R .
H31B H 0.2971(7) -0.3633(9) 0.4294(7) 0.083(28) Uiso 1 calc R .
C32 C 0.2433(6) -0.2434(10) 0.3542(8) 0.043(2) Uani 1 d . .
C33 C 0.2906(8) -0.0104(10) 0.3485(9) 0.053(3) Uani 1 d . .
C34 C 0.3654(9) 0.1003(11) 0.3450(11) 0.081(4) Uani 1 d . .
H34A H 0.4036(9) 0.1384(11) 0.4050(11) 0.128(43) Uiso 1 calc R .
H34B H 0.3423(9) 0.1716(11) 0.3231(11) 0.128(43) Uiso 1 calc R .
C35 C 0.3735(6) -0.0982(11) 0.4680(7) 0.047(2) Uani 1 d . .
C36 C 0.3251(7) -0.0738(11) 0.5396(8) 0.061(3) Uani 1 d . .
H36A H 0.3657(11) -0.0507(81) 0.5980(8) 0.093(25) Uiso 1 calc R .
H36B H 0.2817(37) -0.1539(28) 0.5346(35) 0.093(25) Uiso 1 calc R .
H36C H 0.2972(44) -0.0013(55) 0.5318(34) 0.093(25) Uiso 1 calc R .
C37 C 0.2914(6) -0.2744(9) 0.1000(7) 0.043(2) Uani 1 d . .
C38 C 0.2143(7) -0.2864(11) 0.0338(8) 0.055(3) Uani 1 d . .
H38 H 0.1676(7) -0.2561(11) 0.0488(8) 0.134(65) Uiso 1 calc R .
C39 C 0.2094(7) -0.3436(13) -0.0532(9) 0.066(3) Uani 1 d . .
H39 H 0.1579(7) -0.3534(13) -0.0970(9) 0.135(63) Uiso 1 calc R .
C40 C 0.2774(8) -0.3874(12) -0.0788(8) 0.063(3) Uani 1 d . .
C41 C 0.3552(8) -0.3708(11) -0.0150(8) 0.057(3) Uani 1 d . .
C42 C 0.3620(6) -0.3160(8) 0.0739(6) 0.040(2) Uani 1 d . .
C43 C 0.5466(6) -0.1802(9) 0.1305(6) 0.044(2) Uani 1 d . .
C44 C 0.6157(9) -0.2238(15) 0.1120(10) 0.071(4) Uani 1 d . .
C45 C 0.6789(10) -0.1419(23) 0.0852(12) 0.103(6) Uani 1 d . .
C46 C 0.6751(11) -0.0190(16) 0.0762(11) 0.090(5) Uani 1 d . .
H46 H 0.7189(11) 0.0357(16) 0.0598(11) 0.411(232) Uiso 1 calc R .
C47 C 0.6048(13) 0.0234(15) 0.0918(14) 0.124(7) Uani 1 d . .
H47 H 0.5990(13) 0.1080(15) 0.0833(14) 0.134(63) Uiso 1 calc R .
C48 C 0.5401(13) -0.0550(14) 0.1205(15) 0.127(8) Uani 1 d . .
H48 H 0.4933(13) -0.0216(14) 0.1325(15) 0.179(89) Uiso 1 calc R .
C49 C 0.4919(6) -0.4342(9) 0.1794(7) 0.045(2) Uani 1 d . .
C50 C 0.5675(7) -0.4221(11) 0.2468(7) 0.053(3) Uani 1 d . .
C51 C 0.5908(9) -0.5405(13) 0.2658(8) 0.065(3) Uani 1 d . .
C52 C 0.5410(9) -0.6622(12) 0.2190(9) 0.067(3) Uani 1 d . .
C53 C 0.4676(9) -0.6728(12) 0.1539(10) 0.079(4) Uani 1 d . .
H53 H 0.4330(9) -0.7576(12) 0.1232(10) 0.125(58) Uiso 1 calc R .
C54 C 0.4436(8) -0.5589(11) 0.1325(9) 0.060(3) Uani 1 d . .
CM C 0.5125(12) 0.4432(15) 0.4711(13) 0.102(6) Uani 1 d . .
OM O 0.4958(13) 0.3499(23) 0.5091(14) 0.225(9) Uani 1 d . .
H1A H 0.2235(67) 0.0551(97) 0.1146(64) 0.043(28) Uiso 1 d . .
H1B H 0.1430(67) 0.0470(104) 0.0332(75) 0.055(30) Uiso 1 d . .
H2A H 0.2315(48) 0.2740(72) 0.1700(52) 0.014(18) Uiso 1 d . .
H2B H 0.2285(66) 0.2611(103) 0.0612(69) 0.058(29) Uiso 1 d . .
H3A H 0.1621(57) 0.4462(89) 0.0827(62) 0.034(24) Uiso 1 d . .
H3B H 0.1800(60) 0.4602(90) 0.1846(65) 0.040(24) Uiso 1 d . .
H5A H -0.0074(55) 0.2542(77) 0.0116(51) 0.024(20) Uiso 1 d . .
H5B H 0.0405(48) 0.1458(84) 0.0020(49) 0.014(20) Uiso 1 d . .
H8 H 0.3057(57) 0.3640(84) 0.4078(55) 0.030(22) Uiso 1 d . .
H9 H 0.3341(71) 0.3098(104) 0.5418(70) 0.055(30) Uiso 1 d . .
H10 H 0.2284(52) 0.2030(81) 0.5947(59) 0.028(22) Uiso 1 d . .
H11 H 0.0866(66) 0.1263(101) 0.5065(66) 0.052(29) Uiso 1 d . .
H14 H 0.0860(70) -0.0639(103) 0.3569(68) 0.057(30) Uiso 1 d . .
H15 H 0.0285(67) -0.2994(108) 0.3325(68) 0.055(31) Uiso 1 d . .
H20 H -0.0040(71) 0.3041(106) 0.4923(71) 0.055(32) Uiso 1 d . .
H23 H -0.2305(56) 0.3346(86) 0.3143(57) 0.009(24) Uiso 1 d . .
H24 H -0.1512(67) 0.2090(106) 0.2405(73) 0.057(32) Uiso 1 d . .
H32A H 0.2025(57) -0.2323(82) 0.3822(56) 0.028(22) Uiso 1 d . .
H32B H 0.2136(46) -0.2527(69) 0.2934(52) 0.011(17) Uiso 1 d . .
H33A H 0.2607(65) 0.0269(101) 0.3901(68) 0.051(28) Uiso 1 d . .
H33B H 0.2487(63) -0.0433(94) 0.2901(67) 0.042(27) Uiso 1 d . .
H35A H 0.4062(49) -0.1655(80) 0.4796(49) 0.020(19) Uiso 1 d . .
H35B H 0.4133(90) -0.0200(144) 0.4713(89) 0.096(46) Uiso 1 d . .
H40 H 0.2751(53) -0.4359(85) -0.1348(61) 0.028(22) Uiso 1 d . .
H41 H 0.3992(73) -0.3998(111) -0.0321(73) 0.058(34) Uiso 1 d . .
H44 H 0.6221(65) -0.3046(106) 0.1177(67) 0.048(29) Uiso 1 d . .
H45 H 0.7139(83) -0.2032(125) 0.0545(82) 0.081(39) Uiso 1 d . .
H50 H 0.6035(76) -0.3252(124) 0.2804(78) 0.074(36) Uiso 1 d . .
H51 H 0.6484(85) -0.5188(128) 0.3194(87) 0.089(41) Uiso 1 d . .
H52 H 0.5513(61) -0.7400(104) 0.2248(62) 0.043(26) Uiso 1 d . .
H54 H 0.3963(65) -0.5664(97) 0.0797(67) 0.049(28) Uiso 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'
S S 0.1246 0.1234 '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'
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
O1 Re1 O2 167.7(3) . . ?
O1 Re1 N1 109.5(3) . . ?
O2 Re1 N1 82.8(2) . . ?
O1 Re1 S1 100.0(3) . . ?
O2 Re1 S1 81.6(2) . . ?
N1 Re1 S1 83.6(2) . . ?
O1 Re1 S2 98.8(3) . . ?
O2 Re1 S2 81.4(2) . . ?
N1 Re1 S2 84.6(2) . . ?
S1 Re1 S2 160.37(9) . . ?
O1 Re1 P1 90.7(2) . . ?
O2 Re1 P1 76.9(2) . . ?
N1 Re1 P1 159.7(2) . . ?
S1 Re1 P1 92.13(9) . . ?
S2 Re1 P1 93.50(9) . . ?
C1 S1 Re1 100.2(4) . . ?
C4 S2 Re1 99.3(3) . . ?
C5 N1 C3 110.2(8) . . ?
C5 N1 C2 112.7(8) . . ?
C3 N1 C2 108.3(8) . . ?
C5 N1 Re1 104.2(5) . . ?
C3 N1 Re1 111.5(6) . . ?
C2 N1 Re1 110.0(5) . . ?
C12 P1 C19 110.5(4) . . ?
C12 P1 C13 107.4(4) . . ?
C19 P1 C13 107.2(4) . . ?
C12 P1 Re1 102.4(3) . . ?
C19 P1 Re1 114.8(3) . . ?
C13 P1 Re1 114.1(3) . . ?
C7 O2 Re1 125.9(5) . . ?
C2 C1 S1 109.8(8) . . ?
C1 C2 N1 111.4(8) . . ?
C4 C3 N1 113.0(9) . . ?
C3 C4 S2 109.5(7) . . ?
N1 C5 C6 116.2(8) . . ?
O2 C7 C8 121.9(8) . . ?
O2 C7 C12 120.2(7) . . ?
C8 C7 C12 117.8(8) . . ?
C9 C8 C7 121.2(9) . . ?
C10 C9 C8 120.2(9) . . ?
C9 C10 C11 120.6(9) . . ?
C10 C11 C12 119.8(9) . . ?
C11 C12 C7 120.4(8) . . ?
C11 C12 P1 127.0(7) . . ?
C7 C12 P1 112.5(6) . . ?
C14 C13 C18 120.3(9) . . ?
C14 C13 P1 119.3(7) . . ?
C18 C13 P1 119.9(7) . . ?
C13 C14 C15 119.3(10) . . ?
C16 C15 C14 121.1(11) . . ?
C15 C16 C17 119.5(10) . . ?
C16 C17 C18 121.2(10) . . ?
C17 C18 C13 118.5(10) . . ?
C24 C19 C20 118.1(10) . . ?
C24 C19 P1 119.9(8) . . ?
C20 C19 P1 121.8(7) . . ?
C21 C20 C19 122.4(11) . . ?
C20 C21 C22 119.6(12) . . ?
C23 C22 C21 118.0(13) . . ?
C22 C23 C24 123.1(14) . . ?
C19 C24 C23 118.6(13) . . ?
O11 Re2 O12 166.1(3) . . ?
O11 Re2 N11 111.2(4) . . ?
O12 Re2 N11 82.6(3) . . ?
O11 Re2 S12 100.3(3) . . ?
O12 Re2 S12 82.1(2) . . ?
N11 Re2 S12 83.9(2) . . ?
O11 Re2 S11 97.4(2) . . ?
O12 Re2 S11 82.1(2) . . ?
N11 Re2 S11 83.9(2) . . ?
S12 Re2 S11 161.19(11) . . ?
O11 Re2 P11 88.6(3) . . ?
O12 Re2 P11 77.5(2) . . ?
N11 Re2 P11 159.7(2) . . ?
S12 Re2 P11 96.93(11) . . ?
S11 Re2 P11 89.58(9) . . ?
C31 S11 Re2 99.5(3) . . ?
C34 S12 Re2 100.5(4) . . ?
C33 N11 C32 108.4(8) . . ?
C33 N11 C35 111.0(8) . . ?
C32 N11 C35 110.1(8) . . ?
C33 N11 Re2 112.0(6) . . ?
C32 N11 Re2 109.9(6) . . ?
C35 N11 Re2 105.5(6) . . ?
C42 P11 C49 110.3(4) . . ?
C42 P11 C43 106.1(4) . . ?
C49 P11 C43 105.3(4) . . ?
C42 P11 Re2 102.8(3) . . ?
C49 P11 Re2 110.6(3) . . ?
C43 P11 Re2 121.4(3) . . ?
C37 O12 Re2 126.2(6) . . ?
C32 C31 S11 110.7(7) . . ?
N11 C32 C31 112.1(8) . . ?
N11 C33 C34 111.8(9) . . ?
C33 C34 S12 110.0(8) . . ?
N11 C35 C36 117.5(8) . . ?
O12 C37 C38 120.6(9) . . ?
O12 C37 C42 120.5(8) . . ?
C38 C37 C42 118.9(10) . . ?
C39 C38 C37 118.5(11) . . ?
C38 C39 C40 122.8(11) . . ?
C39 C40 C41 119.4(12) . . ?
C42 C41 C40 119.5(12) . . ?
C41 C42 C37 120.9(9) . . ?
C41 C42 P11 126.1(8) . . ?
C37 C42 P11 113.0(7) . . ?
C44 C43 C48 117.9(11) . . ?
C44 C43 P11 124.7(9) . . ?
C48 C43 P11 117.3(9) . . ?
C43 C44 C45 120.8(14) . . ?
C46 C45 C44 122.7(15) . . ?
C45 C46 C47 116.7(15) . . ?
C46 C47 C48 122.6(16) . . ?
C43 C48 C47 119.2(15) . . ?
C54 C49 C50 119.6(10) . . ?
C54 C49 P11 123.2(8) . . ?
C50 C49 P11 117.1(7) . . ?
C49 C50 C51 118.7(11) . . ?
C52 C51 C50 120.3(11) . . ?
C51 C52 C53 120.6(11) . . ?
C52 C53 C54 120.7(12) . . ?
C49 C54 C53 120.1(11) . . ?
OM CM CM 101.4(22) . 2_666 ?
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 O1 1.686(6) . ?
Re1 O2 2.093(6) . ?
Re1 N1 2.176(7) . ?
Re1 S1 2.369(3) . ?
Re1 S2 2.370(3) . ?
Re1 P1 2.397(3) . ?
S1 C1 1.837(11) . ?
S2 C4 1.848(10) . ?
N1 C5 1.500(12) . ?
N1 C3 1.502(13) . ?
N1 C2 1.507(12) . ?
P1 C12 1.789(9) . ?
P1 C19 1.807(9) . ?
P1 C13 1.833(9) . ?
O2 C7 1.303(10) . ?
C1 C2 1.49(2) . ?
C3 C4 1.50(2) . ?
C5 C6 1.516(14) . ?
C7 C8 1.389(12) . ?
C7 C12 1.411(12) . ?
C8 C9 1.380(14) . ?
C9 C10 1.370(14) . ?
C10 C11 1.375(14) . ?
C11 C12 1.391(12) . ?
C13 C14 1.379(13) . ?
C13 C18 1.399(13) . ?
C14 C15 1.384(14) . ?
C15 C16 1.37(2) . ?
C16 C17 1.37(2) . ?
C17 C18 1.386(14) . ?
C19 C24 1.378(14) . ?
C19 C20 1.404(14) . ?
C20 C21 1.370(15) . ?
C21 C22 1.39(2) . ?
C22 C23 1.37(2) . ?
C23 C24 1.40(2) . ?
Re2 O11 1.671(6) . ?
Re2 O12 2.098(6) . ?
Re2 N11 2.184(8) . ?
Re2 S12 2.348(3) . ?
Re2 S11 2.389(3) . ?
Re2 P11 2.402(3) . ?
S11 C31 1.825(10) . ?
S12 C34 1.819(12) . ?
N11 C33 1.482(12) . ?
N11 C32 1.499(12) . ?
N11 C35 1.510(13) . ?
P11 C42 1.798(9) . ?
P11 C49 1.815(9) . ?
P11 C43 1.841(9) . ?
O12 C37 1.314(12) . ?
C31 C32 1.500(14) . ?
C33 C34 1.52(2) . ?
C35 C36 1.514(15) . ?
C37 C38 1.403(14) . ?
C37 C42 1.407(13) . ?
C38 C39 1.37(2) . ?
C39 C40 1.37(2) . ?
C40 C41 1.38(2) . ?
C41 C42 1.38(2) . ?
C43 C44 1.350(15) . ?
C43 C48 1.36(2) . ?
C44 C45 1.39(2) . ?
C45 C46 1.32(2) . ?
C46 C47 1.35(2) . ?
C47 C48 1.40(2) . ?
C49 C54 1.363(14) . ?
C49 C50 1.396(14) . ?
C50 C51 1.411(15) . ?
C51 C52 1.35(2) . ?
C52 C53 1.35(2) . ?
C53 C54 1.38(2) . ?
CM OM 1.24(3) . ?
CM CM 1.53(4) 2_666 ?
