#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/31/4323174.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_4323174
loop_
_publ_author_name
'F. Albert Cotton'
'Evgeny V. Dikarev'
'Marina A. Petrukhina'
_publ_section_title
;
 Mixed Chloride/Phosphine Complexes of the Dirhenium Core. 3. Novel
 Structures with Diethylphosphido-bridges and Terminal Diethylphosphines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6035
_journal_page_last               6043
_journal_paper_doi               10.1021/ic980701l
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source
;
 Compound was prepared by stirring a solution of [Bu4N]2[Re2Cl8]
 in acetonitrile with an excess of PEt2H for 1 hour at room
 temperature. Single crystals were obtained by slow crystallization
 from toluene solution at -30 C.
;
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety
;
 [(C4 H9)4 N][Re2 (P (C2 H5)2)3 Cl6], 1.5(C7 H8)
;
_chemical_formula_structural     '[(n-Bu)4N][Re2(PEt2)3Cl6],1.5C7H8'
_chemical_formula_sum            'C38.5 H78 Cl6 N P3 Re2'
_chemical_formula_weight         1233.03
_chemical_melting_point          ?
_chemical_name_common
;
 Tetra-n-butylammonium-tris(μ2-diethylphosphido)-hexachloro-
 di-rhenium (IV), toluene solvate
;
_chemical_name_systematic
; 
 Tetra-n-butylammonium-tris(μ2-diethylphosphido)-bis(trichloro)-
 di-rhenium (IV), toluene solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.35(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.746(9)
_cell_length_b                   10.322(2)
_cell_length_c                   27.277(3)
_cell_measurement_reflns_used    248
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      6.0
_cell_volume                     10228(3)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL V.5 (Siemens, 1994)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23297
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    5.163
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-violet
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.013
_refine_diff_density_min         -3.286
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.086
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_obs          0.0522
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0655P)²+167.5306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1423
_refine_ls_wR_factor_obs         0.1265
_reflns_number_observed          5526
_reflns_number_total             6658
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980701l_3.cif
_cod_data_source_block           '[n-Bu4N][Re2(\m-PEt2)3Cl6],1.5C7H8'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+167.5306P] 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^)+(0.0655P)^2^+167.5306P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C38.50 H78 Cl6 N P3 Re2'
_cod_database_code               4323174
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re1 Re 0.126664(10) 0.03646(4) 0.083373(14) 0.0288(2) Uani 1 d . .
Re2 Re 0.127963(10) -0.03160(4) 0.168503(14) 0.0277(2) Uani 1 d . .
P1 P 0.17724(7) 0.0885(3) 0.15975(10) 0.0335(6) Uani 1 d . .
P2 P 0.08032(7) 0.1037(3) 0.11557(10) 0.0371(6) Uani 1 d . .
P3 P 0.12421(7) -0.1851(3) 0.10304(10) 0.0362(6) Uani 1 d . .
Cl1 Cl 0.07721(8) 0.0006(3) -0.00065(10) 0.0500(7) Uani 1 d . .
Cl2 Cl 0.16844(8) -0.0180(3) 0.03750(11) 0.0498(7) Uani 1 d . .
Cl3 Cl 0.13029(8) 0.2580(3) 0.05496(11) 0.0512(7) Uani 1 d . .
Cl4 Cl 0.08246(8) -0.1596(3) 0.19016(11) 0.0509(7) Uani 1 d . .
Cl5 Cl 0.17433(8) -0.1669(3) 0.23117(10) 0.0447(7) Uani 1 d . .
Cl6 Cl 0.12977(8) 0.1055(3) 0.24205(10) 0.0477(7) Uani 1 d . .
C1 C 0.2221(3) 0.0159(11) 0.1714(5) 0.044(3) Uani 1 d . .
H1A H 0.2339(3) 0.0003(11) 0.2090(5) 0.053 Uiso 1 calc R .
H1B H 0.2187(3) -0.0682(11) 0.1538(5) 0.053 Uiso 1 calc R .
C2 C 0.2480(3) 0.0992(14) 0.1525(6) 0.068(4) Uani 1 d . .
H2A H 0.2714(3) 0.0546(14) 0.1600(6) 0.102 Uiso 1 calc R .
H2B H 0.2522(3) 0.1819(14) 0.1704(6) 0.102 Uiso 1 calc R .
H2C H 0.2369(3) 0.1133(14) 0.1151(6) 0.102 Uiso 1 calc R .
C3 C 0.1863(3) 0.2532(11) 0.1835(4) 0.048(3) Uani 1 d . .
H3A H 0.1972(3) 0.3007(11) 0.1613(4) 0.057 Uiso 1 calc R .
H3B H 0.1629(3) 0.2950(11) 0.1800(4) 0.057 Uiso 1 calc R .
C4 C 0.2123(3) 0.2637(14) 0.2411(5) 0.063(4) Uani 1 d . .
H4A H 0.2160(3) 0.3542(14) 0.2511(5) 0.095 Uiso 1 calc R .
H4B H 0.2359(3) 0.2246(14) 0.2447(5) 0.095 Uiso 1 calc R .
H4C H 0.2015(3) 0.2189(14) 0.2635(5) 0.095 Uiso 1 calc R .
C5 C 0.0772(3) 0.2713(11) 0.1333(4) 0.051(3) Uani 1 d . .
H5A H 0.0695(3) 0.2751(11) 0.1639(4) 0.061 Uiso 1 calc R .
H5B H 0.1015(3) 0.3120(11) 0.1428(4) 0.061 Uiso 1 calc R .
C6 C 0.0491(5) 0.3474(15) 0.0870(6) 0.092(5) Uani 1 d . .
H6A H 0.0479(5) 0.4368(15) 0.0974(6) 0.138 Uiso 1 calc R .
H6B H 0.0250(5) 0.3080(15) 0.0780(6) 0.138 Uiso 1 calc R .
H6C H 0.0570(5) 0.3449(15) 0.0570(6) 0.138 Uiso 1 calc R .
C7 C 0.0331(3) 0.0469(13) 0.0875(5) 0.057(3) Uani 1 d . .
H7A H 0.0210(3) 0.0942(13) 0.0549(5) 0.069 Uiso 1 calc R .
H7B H 0.0335(3) -0.0450(13) 0.0786(5) 0.069 Uiso 1 calc R .
C8 C 0.0099(4) 0.0619(17) 0.1226(7) 0.088(5) Uani 1 d . .
H8A H -0.0147(4) 0.0292(17) 0.1044(7) 0.132 Uiso 1 calc R .
H8B H 0.0086(4) 0.1527(17) 0.1309(7) 0.132 Uiso 1 calc R .
H8C H 0.0211(4) 0.0133(17) 0.1546(7) 0.132 Uiso 1 calc R .
C9 C 0.0821(3) -0.2819(12) 0.0731(4) 0.051(3) Uani 1 d . .
H9A H 0.0804(3) -0.3468(12) 0.0984(4) 0.061 Uiso 1 calc R .
H9B H 0.0606(3) -0.2249(12) 0.0653(4) 0.061 Uiso 1 calc R .
C10 C 0.0808(4) -0.3503(13) 0.0232(5) 0.070(4) Uani 1 d . .
H10A H 0.0581(4) -0.3993(13) 0.0094(5) 0.105 Uiso 1 calc R .
H10B H 0.1017(4) -0.4086(13) 0.0308(5) 0.105 Uiso 1 calc R .
H10C H 0.0819(4) -0.2866(13) -0.0024(5) 0.105 Uiso 1 calc R .
C11 C 0.1631(3) -0.2916(10) 0.1101(5) 0.047(3) Uani 1 d . .
H11A H 0.1640(3) -0.3107(10) 0.0754(5) 0.057 Uiso 1 calc R .
H11B H 0.1859(3) -0.2468(10) 0.1303(5) 0.057 Uiso 1 calc R .
C12 C 0.1608(4) -0.4207(12) 0.1378(5) 0.064(4) Uani 1 d . .
H12A H 0.1821(4) -0.4738(12) 0.1406(5) 0.096 Uiso 1 calc R .
H12B H 0.1385(4) -0.4665(12) 0.1177(5) 0.096 Uiso 1 calc R .
H12C H 0.1604(4) -0.4026(12) 0.1725(5) 0.096 Uiso 1 calc R .
N1 N 0.1188(2) 0.8180(10) 0.3686(3) 0.045(2) Uani 1 d . .
C13 C 0.0962(3) 0.9330(12) 0.3387(4) 0.046(3) Uani 1 d . .
H13A H 0.1061(3) 0.9600(12) 0.3118(4) 0.055 Uiso 1 calc R .
H13B H 0.0708(3) 0.9045(12) 0.3209(4) 0.055 Uiso 1 calc R .
C14 C 0.0960(4) 1.0499(12) 0.3728(5) 0.059(3) Uani 1 d . .
H14A H 0.1211(4) 1.0819(12) 0.3898(5) 0.071 Uiso 1 calc R .
H14B H 0.0862(4) 1.0246(12) 0.4001(5) 0.071 Uiso 1 calc R .
C15 C 0.0720(4) 1.1567(14) 0.3388(5) 0.065(4) Uani 1 d . .
H15A H 0.0814(4) 1.1794(14) 0.3109(5) 0.078 Uiso 1 calc R .
H15B H 0.0468(4) 1.1247(14) 0.3225(5) 0.078 Uiso 1 calc R .
C16 C 0.0718(4) 1.2751(16) 0.3705(6) 0.084(5) Uani 1 d . .
H16A H 0.0564(4) 1.3410(16) 0.3480(6) 0.125 Uiso 1 calc R .
H16B H 0.0967(4) 1.3077(16) 0.3862(6) 0.125 Uiso 1 calc R .
H16C H 0.0621(4) 1.2531(16) 0.3978(6) 0.125 Uiso 1 calc R .
C17 C 0.1581(2) 0.8545(12) 0.3974(4) 0.045(3) Uani 1 d . .
H17A H 0.1714(2) 0.7772(12) 0.4150(4) 0.054 Uiso 1 calc R .
H17B H 0.1588(2) 0.9176(12) 0.4246(4) 0.054 Uiso 1 calc R .
C18 C 0.1783(3) 0.9113(15) 0.3639(5) 0.062(4) Uani 1 d . .
H18A H 0.1746(3) 0.8554(15) 0.3335(5) 0.075 Uiso 1 calc R .
H18B H 0.1681(3) 0.9967(15) 0.3512(5) 0.075 Uiso 1 calc R .
C19 C 0.2190(3) 0.9245(16) 0.3939(5) 0.071(4) Uani 1 d . .
H19A H 0.2224(3) 0.9760(16) 0.4254(5) 0.085 Uiso 1 calc R .
H19B H 0.2293(3) 0.8382(16) 0.4051(5) 0.085 Uiso 1 calc R .
C20 C 0.2401(4) 0.9865(17) 0.3636(5) 0.081(5) Uani 1 d . .
H20A H 0.2659(4) 0.9918(17) 0.3852(5) 0.121 Uiso 1 calc R .
H20B H 0.2306(4) 1.0730(17) 0.3531(5) 0.121 Uiso 1 calc R .
H20C H 0.2374(4) 0.9351(17) 0.3327(5) 0.121 Uiso 1 calc R .
C21 C 0.1037(3) 0.7678(12) 0.4094(4) 0.049(3) Uani 1 d . .
H21A H 0.1072(3) 0.8353(12) 0.4359(4) 0.058 Uiso 1 calc R .
H21B H 0.1187(3) 0.6932(12) 0.4267(4) 0.058 Uiso 1 calc R .
C22 C 0.0636(3) 0.7270(14) 0.3905(4) 0.054(3) Uani 1 d . .
H22A H 0.0479(3) 0.8033(14) 0.3780(4) 0.065 Uiso 1 calc R .
H22B H 0.0588(3) 0.6666(14) 0.3611(4) 0.065 Uiso 1 calc R .
C23 C 0.0540(3) 0.6633(13) 0.4335(4) 0.055(3) Uani 1 d . .
H23A H 0.0615(3) 0.7209(13) 0.4640(4) 0.066 Uiso 1 calc R .
H23B H 0.0685(3) 0.5835(13) 0.4437(4) 0.066 Uiso 1 calc R .
C24 C 0.0136(4) 0.6297(17) 0.4202(6) 0.086(5) Uani 1 d . .
H24A H 0.0100(4) 0.5891(17) 0.4502(6) 0.129 Uiso 1 calc R .
H24B H 0.0059(4) 0.5704(17) 0.3908(6) 0.129 Uiso 1 calc R .
H24C H -0.0011(4) 0.7082(17) 0.4111(6) 0.129 Uiso 1 calc R .
C25 C 0.1164(3) 0.7104(12) 0.3275(4) 0.050(3) Uani 1 d . .
H25A H 0.0906(3) 0.6845(12) 0.3115(4) 0.060 Uiso 1 calc R .
H25B H 0.1240(3) 0.7482(12) 0.2999(4) 0.060 Uiso 1 calc R .
C26 C 0.1388(4) 0.5919(14) 0.3472(5) 0.065(4) Uani 1 d . .
H26A H 0.1346(4) 0.5621(14) 0.3788(5) 0.078 Uiso 1 calc R .
H26B H 0.1649(4) 0.6143(14) 0.3571(5) 0.078 Uiso 1 calc R .
C27 C 0.1302(5) 0.4791(18) 0.3073(6) 0.099(6) Uani 1 d . .
H27A H 0.1458(5) 0.4052(18) 0.3239(6) 0.119 Uiso 1 calc R .
H27B H 0.1045(5) 0.4527(18) 0.2997(6) 0.119 Uiso 1 calc R .
C28 C 0.1352(6) 0.5046(21) 0.2601(8) 0.122(7) Uani 1 d . .
H28A H 0.1291(6) 0.4280(21) 0.2381(8) 0.183 Uiso 1 calc R .
H28B H 0.1606(6) 0.5281(21) 0.2668(8) 0.183 Uiso 1 calc R .
H28C H 0.1193(6) 0.5756(21) 0.2425(8) 0.183 Uiso 1 calc R .
C29 C 0.0137(4) 0.4937(15) 0.2364(6) 0.069(4) Uiso 0.50 d P 1
C30 C 0.0250(3) 0.6079(17) 0.2258(5) 0.067(4) Uani 1 d . 1
H30 H 0.0429(3) 0.6089(17) 0.2099(5) 0.080 Uiso 1 calc R 1
C31 C 0.0120(4) 0.7277(20) 0.2368(5) 0.086(5) Uani 1 d . 1
H31 H 0.0198(4) 0.8058(20) 0.2263(5) 0.104 Uiso 1 calc R 1
C32 C 0.0232(9) 0.3745(38) 0.2220(13) 0.108(13) Uani 0.50 d P 1
H32A H 0.0111(9) 0.3066(38) 0.2347(13) 0.163 Uiso 0.50 calc PR 1
H32B H 0.0496(9) 0.3633(38) 0.2369(13) 0.163 Uiso 0.50 calc PR 1
H32C H 0.0154(9) 0.3697(38) 0.1841(13) 0.163 Uiso 0.50 calc PR 1
C29X C 0.0137(4) 0.4937(15) 0.2364(6) 0.069(4) Uiso 0.50 d P 2
H29X H 0.0226(9) 0.4161(22) 0.2272(12) 0.082(7) Uiso 0.50 calc PR 2
C30X C 0.0250(3) 0.6079(17) 0.2258(5) 0.990 Uiso 0.00 d P 2
C33 C 0.2054(9) 0.3659(22) 0.4556(12) 0.066(9) Uiso 0.500(6) d PD 3
C34 C 0.1768(9) 0.3977(30) 0.4765(14) 0.078(10) Uiso 0.50 d PD 3
H34 H 0.1594(9) 0.3348(30) 0.4772(14) 0.093 Uiso 0.50 calc PR 3
C35 C 0.1752(8) 0.5203(25) 0.4953(12) 0.058(9) Uiso 0.50 d PD 3
H35 H 0.1561(8) 0.5362(25) 0.5083(12) 0.070 Uiso 0.50 calc PR 3
C36 C 0.1956(7) 0.6093(25) 0.4969(10) 0.057(7) Uiso 0.50 d PD 3
H36 H 0.1929(7) 0.6902(25) 0.5109(10) 0.068 Uiso 0.50 calc PR 3
C37 C 0.2245(6) 0.5842(23) 0.4760(10) 0.059(7) Uiso 0.50 d PD 3
H37 H 0.2405(6) 0.6511(23) 0.4744(10) 0.070 Uiso 0.50 calc PR 3
C38 C 0.2284(7) 0.4630(33) 0.4585(13) 0.063(10) Uiso 0.50 d PD 3
H38 H 0.2487(7) 0.4475(33) 0.4479(13) 0.076 Uiso 0.50 calc PR 3
C39 C 0.2048(10) 0.2308(28) 0.4357(14) 0.109(12) Uiso 0.50 d PD 3
H39A H 0.1840(10) 0.1845(28) 0.4393(14) 0.163 Uiso 0.50 calc PR 3
H39B H 0.2275(10) 0.1871(28) 0.4558(14) 0.163 Uiso 0.50 calc PR 3
H39C H 0.2025(10) 0.2332(28) 0.3992(14) 0.163 Uiso 0.50 calc PR 3
C33X C 0.2182(8) 0.3792(26) 0.4467(11) 0.059(8) Uiso 0.50 d PD 4
C34X C 0.1877(6) 0.3091(23) 0.4526(9) 0.052(6) Uiso 0.50 d PD 4
H34X H 0.1833(6) 0.2232(23) 0.4406(9) 0.062 Uiso 0.50 calc PR 4
C35X C 0.1654(8) 0.3647(28) 0.4751(12) 0.061(8) Uiso 0.50 d PD 4
H35X H 0.1457(8) 0.3149(28) 0.4773(12) 0.073 Uiso 0.50 calc PR 4
C36X C 0.1689(7) 0.4754(25) 0.4930(10) 0.046(7) Uiso 0.50 d PD 4
H36X H 0.1523(7) 0.5096(25) 0.5080(10) 0.055 Uiso 0.50 calc PR 4
C37X C 0.1995(7) 0.5500(26) 0.4898(11) 0.063(8) Uiso 0.50 d PD 4
H37X H 0.2035(7) 0.6342(26) 0.5037(11) 0.076 Uiso 0.50 calc PR 4
C38X C 0.2227(8) 0.4990(26) 0.4665(12) 0.060(9) Uiso 0.50 d PD 4
H38X H 0.2423(8) 0.5497(26) 0.4645(12) 0.072 Uiso 0.50 calc PR 4
C39X C 0.2408(8) 0.3090(29) 0.4205(12) 0.088(9) Uiso 0.50 d PD 4
H39D H 0.2307(8) 0.2232(29) 0.4103(12) 0.132 Uiso 0.50 calc PR 4
H39E H 0.2660(8) 0.3017(29) 0.4444(12) 0.132 Uiso 0.50 calc PR 4
H39F H 0.2404(8) 0.3568(29) 0.3896(12) 0.132 Uiso 0.50 calc PR 4
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'
P P 0.1023 0.0942 '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'
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
P3 Re1 P2 95.99(10) . . y
P3 Re1 P1 96.08(9) . . y
P2 Re1 P1 96.30(9) . . y
P3 Re1 Re2 59.14(7) . . y
P2 Re1 Re2 59.39(7) . . y
P1 Re1 Re2 59.05(7) . . y
P3 Re1 Cl2 88.84(10) . . y
P2 Re1 Cl2 171.14(10) . . y
P1 Re1 Cl2 90.56(10) . . y
Re2 Re1 Cl2 129.35(7) . . y
P3 Re1 Cl3 174.10(10) . . y
P2 Re1 Cl3 88.75(10) . . y
P1 Re1 Cl3 86.88(9) . . y
Re2 Re1 Cl3 126.62(7) . . y
Cl2 Re1 Cl3 86.02(10) . . y
P3 Re1 Cl1 89.21(10) . . y
P2 Re1 Cl1 86.78(10) . . y
P1 Re1 Cl1 173.56(10) . . y
Re2 Re1 Cl1 127.21(7) . . y
Cl2 Re1 Cl1 85.86(10) . . y
Cl3 Re1 Cl1 87.53(10) . . y
P3 Re2 P1 96.63(9) . . y
P3 Re2 P2 96.04(9) . . y
P1 Re2 P2 96.64(10) . . y
P3 Re2 Re1 59.34(7) . . y
P1 Re2 Re1 59.69(6) . . y
P2 Re2 Re1 59.28(7) . . y
P3 Re2 Cl4 87.70(10) . . y
P1 Re2 Cl4 172.06(9) . . y
P2 Re2 Cl4 89.50(10) . . y
Re1 Re2 Cl4 128.16(7) . . y
P3 Re2 Cl6 172.90(10) . . y
P1 Re2 Cl6 89.19(10) . . y
P2 Re2 Cl6 87.29(9) . . y
Re1 Re2 Cl6 127.54(7) . . y
Cl4 Re2 Cl6 86.06(10) . . y
P3 Re2 Cl5 88.98(9) . . y
P1 Re2 Cl5 86.96(9) . . y
P2 Re2 Cl5 173.43(9) . . y
Re1 Re2 Cl5 127.22(7) . . y
Cl4 Re2 Cl5 86.46(10) . . y
Cl6 Re2 Cl5 87.26(9) . . y
C3 P1 C1 105.6(5) . . n
C3 P1 Re2 121.4(4) . . n
C1 P1 Re2 121.7(4) . . n
C3 P1 Re1 121.7(4) . . n
C1 P1 Re1 120.6(4) . . n
Re2 P1 Re1 61.26(6) . . y
C5 P2 C7 105.7(6) . . n
C5 P2 Re1 120.6(4) . . n
C7 P2 Re1 122.2(4) . . n
C5 P2 Re2 120.7(4) . . n
C7 P2 Re2 121.6(5) . . n
Re1 P2 Re2 61.33(7) . . y
C11 P3 C9 106.9(6) . . n
C11 P3 Re2 119.7(4) . . n
C9 P3 Re2 120.8(4) . . n
C11 P3 Re1 120.9(4) . . n
C9 P3 Re1 121.6(4) . . n
Re2 P3 Re1 61.51(7) . . y
C2 C1 P1 114.0(8) . . n
C4 C3 P1 114.0(9) . . n
C6 C5 P2 110.9(9) . . n
C8 C7 P2 115.4(9) . . n
C10 C9 P3 113.4(8) . . n
C12 C11 P3 112.7(8) . . n
C17 N1 C21 106.4(7) . . n
C17 N1 C13 111.8(9) . . n
C21 N1 C13 111.3(8) . . n
C17 N1 C25 110.5(8) . . n
C21 N1 C25 110.0(9) . . n
C13 N1 C25 106.8(7) . . n
C14 C13 N1 114.3(8) . . n
C13 C14 C15 109.3(10) . . n
C16 C15 C14 111.2(11) . . n
N1 C17 C18 115.2(8) . . n
C19 C18 C17 111.7(10) . . n
C20 C19 C18 114.1(11) . . n
N1 C21 C22 117.2(9) . . n
C23 C22 C21 111.0(9) . . n
C22 C23 C24 115.3(10) . . n
C26 C25 N1 116.5(8) . . n
C25 C26 C27 114.2(10) . . n
C28 C27 C26 116.2(18) . . n
C30 C29 C32 126.2(22) . . n
C30 C29 C29 117.1(9) . 2 n
C32 C29 C29 116.6(18) . 2 n
C29 C30 C31 124.5(14) . . n
C31 C31 C30 118.3(9) 2 . n
C30X C29X C29X 117.1(9) . 2 n
C38 C33 C34 113.3(27) . . n
C38 C33 C39 130.8(36) . . n
C34 C33 C39 115.8(24) . . n
C35 C34 C33 119.6(23) . . n
C36 C35 C34 127.2(28) . . n
C35 C36 C37 115.9(25) . . n
C38 C37 C36 119.8(20) . . n
C33 C38 C37 124.0(28) . . n
C38X C33X C34X 114.7(26) . . n
C38X C33X C39X 128.7(34) . . n
C34X C33X C39X 116.6(22) . . n
C35X C34X C33X 121.1(21) . . n
C36X C35X C34X 125.3(28) . . n
C35X C36X C37X 116.6(24) . . n
C38X C37X C36X 120.6(21) . . n
C33X C38X C37X 121.7(27) . . n
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 P3 2.358(3) . y
Re1 P2 2.361(3) . y
Re1 P1 2.372(3) . y
Re1 Re2 2.4097(6) . y
Re1 Cl2 2.431(3) . y
Re1 Cl3 2.434(3) . y
Re1 Cl1 2.451(3) . y
Re2 P3 2.354(3) . y
Re2 P1 2.357(3) . y
Re2 P2 2.364(3) . y
Re2 Cl4 2.435(3) . y
Re2 Cl6 2.436(3) . y
Re2 Cl5 2.442(2) . y
P1 C3 1.809(12) . n
P1 C1 1.816(10) . n
P2 C5 1.812(12) . n
P2 C7 1.818(12) . n
P3 C11 1.819(11) . n
P3 C9 1.844(10) . n
C1 C2 1.54(2) . n
C3 C4 1.548(15) . n
C5 C6 1.56(2) . n
C7 C8 1.53(2) . n
C9 C10 1.52(2) . n
C11 C12 1.55(2) . n
N1 C17 1.500(12) . n
N1 C21 1.514(13) . n
N1 C13 1.531(14) . n
N1 C25 1.558(14) . n
C13 C14 1.53(2) . n
C14 C15 1.53(2) . n
C15 C16 1.50(2) . n
C17 C18 1.51(2) . n
C18 C19 1.51(2) . n
C19 C20 1.49(2) . n
C21 C22 1.52(2) . n
C22 C23 1.50(2) . n
C23 C24 1.52(2) . n
C25 C26 1.49(2) . n
C26 C27 1.55(2) . n
C27 C28 1.39(3) . n
C29 C30 1.32(2) . n
C29 C32 1.38(4) . n
C29 C29 1.49(3) 2 n
C30 C31 1.41(2) . n
C31 C31 1.36(3) 2 n
C29X C30X 1.32(2) . n
C29X C29X 1.49(3) 2 n
C33 C38 1.32(3) . n
C33 C34 1.45(4) . n
C33 C39 1.49(3) . n
C34 C35 1.37(4) . n
C35 C36 1.20(3) . n
C36 C37 1.45(3) . n
C37 C38 1.37(4) . n
C33X C38X 1.34(3) . n
C33X C34X 1.44(4) . n
C33X C39X 1.50(3) . n
C34X C35X 1.35(4) . n
C35X C36X 1.23(3) . n
C36X C37X 1.44(3) . n
C37X C38X 1.37(4) . n
