#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:39:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179801 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009702.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_7009702
loop_
_publ_author_name
'Correia, João D. G.'
'Domingos, Ângela'
'Paulo, António'
'Santos, Isabel'
_publ_section_title
;
 Novel six-co-ordinate oxorhenium complexes with ligands containing PN2
 and PNO donor atom sets: syntheses and structural characterization
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2477
_journal_paper_doi               10.1039/b002798g
_journal_year                    2000
_chemical_formula_structural     '[ReO(k3-PNO)(k2-PNO)]Cl'
_chemical_formula_sum            'C42 H38 Cl N2 O5 P2 Re'
_chemical_formula_weight         934.33
_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                92.570(14)
_cell_angle_beta                 109.78(2)
_cell_angle_gamma                96.122(13)
_cell_formula_units_Z            4
_cell_length_a                   14.300(3)
_cell_length_b                   16.977(2)
_cell_length_c                   18.752(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      10.4
_cell_volume                     4243.5(15)
_computing_cell_refinement       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_collection       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_reduction        process-MOLEN(Fair,1990)
_computing_molecular_graphics    ORTEP(Johnson,1976)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4-Enraf-Nonius
_diffrn_measurement_method       ω/2\qscans
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13799
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   'empirical via \y-scan North et al (1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1864
_refine_diff_density_max         3.292
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         11385
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.251
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_obs          0.0750
_refine_ls_shift/esd_max         0.068
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1133P)²+43.9673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2657
_refine_ls_wR_factor_obs         0.1853
_reflns_number_observed          8367
_reflns_number_total             13286
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002798g.txt
_cod_data_source_block           repno
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1133P)^2^+43.9673P] 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^)+(0.1133P)^2^+43.9673P] 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        4243.4(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009702
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 0.07947(5) 0.01518(4) 0.35708(4) 0.0312(2) Uani 1 d . .
Re2 Re 0.25121(5) 0.31800(4) 0.72347(4) 0.0286(2) Uani 1 d . .
P1A P 0.0314(3) -0.0436(3) 0.2246(2) 0.0326(9) Uani 1 d . .
P2A P 0.2545(3) -0.0086(2) 0.4133(2) 0.0318(9) Uani 1 d . .
P1B P 0.3484(3) 0.4063(2) 0.8380(2) 0.0321(9) Uani 1 d . .
P2B P 0.1485(3) 0.4043(2) 0.6359(2) 0.0289(9) Uani 1 d . .
O1A O 0.0314(8) -0.0681(7) 0.3826(7) 0.043(3) Uani 1 d . .
O2A O -0.1319(11) 0.1520(8) 0.2308(8) 0.070(4) Uani 1 d . .
O3A O 0.1213(8) 0.0923(7) 0.4451(6) 0.038(3) Uani 1 d . .
O4A O 0.1639(8) 0.1012(6) 0.3129(6) 0.040(3) Uani 1 d . .
O1B O 0.1636(8) 0.2954(6) 0.7622(6) 0.035(3) Uani 1 d . .
O2B O 0.4693(9) 0.1791(8) 0.8437(7) 0.051(3) Uani 1 d . .
O3B O 0.2154(8) 0.2496(6) 0.6303(6) 0.038(3) Uani 1 d . .
O4B O 0.3625(8) 0.3826(7) 0.6855(6) 0.038(3) Uani 1 d . .
N1A N -0.0288(10) 0.0869(8) 0.3197(8) 0.038(3) Uani 1 d . .
N2A N 0.2479(13) 0.2110(9) 0.2962(9) 0.062(5) Uani 1 d . .
H2A H 0.3008(13) 0.2451(9) 0.3145(9) 0.074 Uiso 1 calc R .
N1B N 0.3476(10) 0.2393(8) 0.7590(8) 0.038(3) Uani 1 d . .
N2B N 0.4520(10) 0.4551(9) 0.6314(8) 0.047(4) Uani 1 d . .
H2B H 0.4538(10) 0.4808(9) 0.5933(8) 0.057 Uiso 1 calc R .
C1A C -0.0989(12) 0.0909(10) 0.2501(10) 0.041(4) Uani 1 d . .
C2A C -0.0079(16) 0.1617(11) 0.3675(11) 0.061(6) Uani 1 d . .
H2A1 H -0.0698(16) 0.1825(11) 0.3638(11) 0.073 Uiso 1 calc R .
H2A2 H 0.0340(16) 0.2009(11) 0.3518(11) 0.073 Uiso 1 calc R .
C3A C 0.0467(14) 0.1421(11) 0.4492(12) 0.057(6) Uani 1 d . .
H3A1 H 0.0785(14) 0.1905(11) 0.4817(12) 0.069 Uiso 1 calc R .
H3A2 H -0.0001(14) 0.1142(11) 0.4696(12) 0.069 Uiso 1 calc R .
C4A C 0.2363(15) 0.1542(10) 0.3384(11) 0.046(5) Uani 1 d . .
O5A1 O 0.2299(25) 0.3552(19) 0.2244(18) 0.138(14) Uani 0.75(4) d PU 1
H5A1 H 0.2715(25) 0.3525(19) 0.2667(18) 0.207 Uiso 0.75(4) calc PR 1
O5A2 O 0.0983(54) 0.3149(45) 0.1355(42) 0.099(30) Uani 0.25(4) d PU 2
H5A2 H 0.0786(54) 0.3587(45) 0.1324(42) 0.148 Uiso 0.25(4) calc PR 2
C6A C 0.1432(29) 0.3013(21) 0.2146(23) 0.129(12) Uani 1 d U .
H6A1 H 0.0930(29) 0.3035(21) 0.1650(23) 0.155 Uiso 1 calc R 1
H6A2 H 0.1147(29) 0.3129(21) 0.2535(23) 0.155 Uiso 1 calc R 1
C5A C 0.1797(23) 0.2214(15) 0.2218(13) 0.096(9) Uani 1 d . .
H5A1 H 0.1223(23) 0.1807(15) 0.2090(13) 0.115 Uiso 1 calc R .
H5A2 H 0.2129(23) 0.2137(15) 0.1851(13) 0.115 Uiso 1 calc R .
C11A C -0.1052(12) -0.0490(11) 0.1858(9) 0.039(4) Uani 1 d . .
C12A C -0.1469(13) 0.0147(10) 0.2022(10) 0.042(4) Uani 1 d . .
C13A C -0.2537(15) 0.0112(12) 0.1667(11) 0.058(5) Uani 1 d . .
H13A H -0.2858(15) 0.0531(12) 0.1766(11) 0.069 Uiso 1 calc R .
C14A C -0.3100(14) -0.0545(13) 0.1173(11) 0.060(6) Uani 1 d . .
H14A H -0.3788(14) -0.0560(13) 0.0939(11) 0.072 Uiso 1 calc R .
C15A C -0.2616(17) -0.1183(14) 0.1034(14) 0.071(6) Uani 1 d . .
H15A H -0.2982(17) -0.1630(14) 0.0720(14) 0.086 Uiso 1 calc R .
C16A C -0.1604(13) -0.1134(11) 0.1369(10) 0.047(5) Uani 1 d . .
H16A H -0.1277(13) -0.1546(11) 0.1264(10) 0.057 Uiso 1 calc R .
C21A C 0.0554(12) -0.1435(9) 0.2065(9) 0.035(4) Uani 1 d . .
C22A C 0.0490(12) -0.1985(10) 0.2543(11) 0.045(5) Uani 1 d . .
H22A H 0.0353(12) -0.1841(10) 0.2978(11) 0.054 Uiso 1 calc R .
C23A C 0.0629(15) -0.2795(11) 0.2397(13) 0.057(5) Uani 1 d . .
H23A H 0.0571(15) -0.3172(11) 0.2729(13) 0.068 Uiso 1 calc R .
C24A C 0.0843(16) -0.2998(12) 0.1781(12) 0.059(6) Uani 1 d . .
H24A H 0.0930(16) -0.3522(12) 0.1681(12) 0.071 Uiso 1 calc R .
C25A C 0.0941(17) -0.2420(11) 0.1271(13) 0.066(6) Uani 1 d . .
H25A H 0.1110(17) -0.2555(11) 0.0848(13) 0.079 Uiso 1 calc R .
C26A C 0.0778(15) -0.1658(12) 0.1428(10) 0.056(5) Uani 1 d . .
H26A H 0.0820(15) -0.1278(12) 0.1094(10) 0.067 Uiso 1 calc R .
C31A C 0.0728(14) 0.0149(9) 0.1589(9) 0.040(4) Uani 1 d . .
C32A C 0.1722(15) 0.0136(11) 0.1626(12) 0.052(5) Uani 1 d . .
H32A H 0.2154(15) -0.0148(11) 0.1977(12) 0.062 Uiso 1 calc R .
C33A C 0.2041(23) 0.0570(18) 0.1111(17) 0.096(9) Uani 1 d . .
H33A H 0.2705(23) 0.0595(18) 0.1138(17) 0.115 Uiso 1 calc R .
C34A C 0.1405(30) 0.0948(17) 0.0581(14) 0.099(12) Uani 1 d . .
H34A H 0.1613(30) 0.1194(17) 0.0217(14) 0.119 Uiso 1 calc R .
C35A C 0.0450(26) 0.0971(15) 0.0577(12) 0.093(10) Uani 1 d . .
H35A H 0.0035(26) 0.1283(15) 0.0245(12) 0.111 Uiso 1 calc R .
C36A C 0.0102(17) 0.0551(11) 0.1044(10) 0.056(5) Uani 1 d . .
H36A H -0.0569(17) 0.0531(11) 0.0997(10) 0.068 Uiso 1 calc R .
C41A C 0.3273(12) 0.0865(10) 0.4532(9) 0.034(4) Uani 1 d . .
C42A C 0.3118(11) 0.1569(9) 0.4155(9) 0.033(4) Uani 1 d . .
C43A C 0.3710(13) 0.2273(10) 0.4510(10) 0.049(5) Uani 1 d . .
H43A H 0.3607(13) 0.2736(10) 0.4263(10) 0.059 Uiso 1 calc R .
C44A C 0.4450(14) 0.2313(12) 0.5220(11) 0.053(5) Uani 1 d . .
H44A H 0.4843(14) 0.2790(12) 0.5449(11) 0.063 Uiso 1 calc R .
C45A C 0.4578(14) 0.1632(11) 0.5567(11) 0.050(5) Uani 1 d . .
H45A H 0.5072(14) 0.1646(11) 0.6043(11) 0.060 Uiso 1 calc R .
C46A C 0.4014(11) 0.0928(10) 0.5249(9) 0.035(4) Uani 1 d . .
H46A H 0.4125(11) 0.0478(10) 0.5514(9) 0.041 Uiso 1 calc R .
C51A C 0.2764(11) -0.0649(10) 0.4950(9) 0.034(4) Uani 1 d . .
C52A C 0.3483(13) -0.1178(10) 0.5144(11) 0.045(5) Uani 1 d . .
H52A H 0.3826(13) -0.1294(10) 0.4818(11) 0.054 Uiso 1 calc R .
C53A C 0.3676(15) -0.1524(12) 0.5820(13) 0.065(6) Uani 1 d . .
H53A H 0.4136(15) -0.1888(12) 0.5948(13) 0.078 Uiso 1 calc R .
C54A C 0.3160(18) -0.1320(14) 0.6332(13) 0.072(7) Uani 1 d . .
H54A H 0.3294(18) -0.1536(14) 0.6797(13) 0.087 Uiso 1 calc R .
C55A C 0.2497(16) -0.0820(13) 0.6121(12) 0.064(6) Uani 1 d . .
H55A H 0.2148(16) -0.0707(13) 0.6443(12) 0.076 Uiso 1 calc R .
C56A C 0.2286(14) -0.0458(11) 0.5464(10) 0.048(5) Uani 1 d . .
H56A H 0.1832(14) -0.0090(11) 0.5356(10) 0.058 Uiso 1 calc R .
C61A C 0.3181(11) -0.0470(10) 0.3546(10) 0.036(4) Uani 1 d . .
C62A C 0.2889(14) -0.1277(11) 0.3240(12) 0.056(5) Uani 1 d . .
H62A H 0.2431(14) -0.1598(11) 0.3387(12) 0.067 Uiso 1 calc R .
C63A C 0.3279(15) -0.1585(13) 0.2727(11) 0.062(6) Uani 1 d . .
H63A H 0.3098(15) -0.2113(13) 0.2527(11) 0.074 Uiso 1 calc R .
C64A C 0.3976(16) -0.1063(15) 0.2511(13) 0.067(6) Uani 1 d . .
H64A H 0.4231(16) -0.1255(15) 0.2151(13) 0.081 Uiso 1 calc R .
C65A C 0.4256(19) -0.0346(16) 0.2796(13) 0.073(7) Uani 1 d . .
H65A H 0.4728(19) -0.0028(16) 0.2658(13) 0.088 Uiso 1 calc R .
C66A C 0.3840(14) -0.0027(11) 0.3334(11) 0.051(5) Uani 1 d . .
H66A H 0.4039(14) 0.0500(11) 0.3533(11) 0.061 Uiso 1 calc R .
C1B C 0.4398(12) 0.2412(10) 0.8189(9) 0.037(4) Uani 1 d . .
C2B C 0.3037(15) 0.1603(10) 0.7176(11) 0.052(5) Uani 1 d . .
H2B1 H 0.2528(15) 0.1357(10) 0.7360(11) 0.062 Uiso 1 calc R .
H2B2 H 0.3552(15) 0.1256(10) 0.7243(11) 0.062 Uiso 1 calc R .
C3B C 0.2582(16) 0.1754(13) 0.6350(11) 0.060(6) Uani 1 d . .
H3B1 H 0.3092(16) 0.1785(13) 0.6115(11) 0.072 Uiso 1 calc R .
H3B2 H 0.2064(16) 0.1320(13) 0.6082(11) 0.072 Uiso 1 calc R .
C4B C 0.3687(12) 0.4153(10) 0.6270(9) 0.035(4) Uani 1 d . .
C5B C 0.5441(13) 0.4596(14) 0.6973(12) 0.063(6) Uani 1 d . .
H5B1 H 0.5370(13) 0.4194(14) 0.7309(12) 0.075 Uiso 1 calc R .
H5B2 H 0.5580(13) 0.5114(14) 0.7254(12) 0.075 Uiso 1 calc R .
O5B O 0.6344(19) 0.3897(18) 0.6363(16) 0.157(10) Uani 1 d U .
H5B H 0.4933(299) 0.3046(235) 0.5458(226) 0.236 Uiso 1 d . .
C6B C 0.6287(34) 0.4462(28) 0.6694(27) 0.170(18) Uani 1 d U .
H6B1 H 0.6337(34) 0.4893(28) 0.6380(27) 0.204 Uiso 1 calc R .
H6B2 H 0.6891(34) 0.4548(28) 0.7140(27) 0.204 Uiso 1 calc R .
C11B C 0.4789(12) 0.3911(10) 0.8612(10) 0.038(4) Uani 1 d . .
C12B C 0.5066(11) 0.3166(9) 0.8494(9) 0.031(4) Uani 1 d . .
C13B C 0.6067(13) 0.3111(13) 0.8680(10) 0.051(5) Uani 1 d . .
H13B H 0.6264(13) 0.2616(13) 0.8614(10) 0.061 Uiso 1 calc R .
C14B C 0.6782(14) 0.3742(15) 0.8955(13) 0.065(6) Uani 1 d . .
H14B H 0.7452(14) 0.3668(15) 0.9086(13) 0.078 Uiso 1 calc R .
C15B C 0.6556(14) 0.4446(15) 0.9040(11) 0.064(6) Uani 1 d . .
H15B H 0.7060(14) 0.4877(15) 0.9197(11) 0.077 Uiso 1 calc R .
C16B C 0.5542(13) 0.4571(11) 0.8896(10) 0.048(5) Uani 1 d . .
H16B H 0.5379(13) 0.5073(11) 0.8986(10) 0.058 Uiso 1 calc R .
C21B C 0.3513(12) 0.5145(10) 0.8459(10) 0.040(4) Uani 1 d . .
C22B C 0.3779(12) 0.5577(10) 0.7916(11) 0.045(5) Uani 1 d . .
H22B H 0.3909(12) 0.5319(10) 0.7518(11) 0.054 Uiso 1 calc R .
C23B C 0.3838(14) 0.6356(13) 0.7992(14) 0.064(6) Uani 1 d . .
H23B H 0.4007(14) 0.6650(13) 0.7637(14) 0.077 Uiso 1 calc R .
C24B C 0.3650(17) 0.6765(13) 0.8600(16) 0.076(7) Uani 1 d . .
H24B H 0.3703(17) 0.7317(13) 0.8647(16) 0.091 Uiso 1 calc R .
C25B C 0.3398(15) 0.6337(13) 0.9097(12) 0.060(6) Uani 1 d . .
H25B H 0.3270(15) 0.6597(13) 0.9494(12) 0.072 Uiso 1 calc R .
C26B C 0.3318(14) 0.5521(10) 0.9042(10) 0.046(5) Uani 1 d . .
H26B H 0.3136(14) 0.5231(10) 0.9395(10) 0.055 Uiso 1 calc R .
C31B C 0.3159(13) 0.3722(10) 0.9173(10) 0.041(4) Uani 1 d . .
C32B C 0.2159(16) 0.3712(13) 0.9167(12) 0.062(6) Uani 1 d . .
H32B H 0.1658(16) 0.3874(13) 0.8759(12) 0.074 Uiso 1 calc R .
C33B C 0.1972(19) 0.3448(15) 0.9797(15) 0.081(8) Uani 1 d . .
H33B H 0.1329(19) 0.3456(15) 0.9811(15) 0.097 Uiso 1 calc R .
C34B C 0.2647(20) 0.3184(15) 1.0386(13) 0.076(7) Uani 1 d . .
H34B H 0.2473(20) 0.3017(15) 1.0796(13) 0.091 Uiso 1 calc R .
C35B C 0.3567(21) 0.3161(15) 1.0384(11) 0.075(7) Uani 1 d . .
H35B H 0.4028(21) 0.2953(15) 1.0786(11) 0.089 Uiso 1 calc R .
C36B C 0.3866(15) 0.3442(11) 0.9791(11) 0.055(5) Uani 1 d . .
H36B H 0.4524(15) 0.3442(11) 0.9810(11) 0.066 Uiso 1 calc R .
C41B C 0.1822(12) 0.4014(9) 0.5505(9) 0.036(4) Uani 1 d . .
C42B C 0.2834(11) 0.4092(9) 0.5542(9) 0.033(4) Uani 1 d . .
C43B C 0.3057(13) 0.4087(10) 0.4877(10) 0.042(4) Uani 1 d . .
H43B H 0.3720(13) 0.4165(10) 0.4897(10) 0.051 Uiso 1 calc R .
C44B C 0.2269(13) 0.3963(10) 0.4171(10) 0.042(4) Uani 1 d . .
H44B H 0.2413(13) 0.3938(10) 0.3723(10) 0.050 Uiso 1 calc R .
C45B C 0.1317(14) 0.3881(10) 0.4138(10) 0.043(4) Uani 1 d . .
H45B H 0.0808(14) 0.3802(10) 0.3666(10) 0.051 Uiso 1 calc R .
C46B C 0.1069(13) 0.3911(10) 0.4791(10) 0.042(4) Uani 1 d . .
H46B H 0.0399(13) 0.3862(10) 0.4753(10) 0.051 Uiso 1 calc R .
C51B C 0.0164(10) 0.3672(8) 0.6032(9) 0.026(3) Uani 1 d . .
C52B C -0.0564(11) 0.4160(10) 0.5942(10) 0.037(4) Uani 1 d . .
H52B H -0.0370(11) 0.4704(10) 0.6064(10) 0.045 Uiso 1 calc R .
C53B C -0.1579(12) 0.3876(12) 0.5676(10) 0.048(5) Uani 1 d . .
H53B H -0.2060(12) 0.4217(12) 0.5631(10) 0.057 Uiso 1 calc R .
C54B C -0.1855(13) 0.3051(12) 0.5477(11) 0.053(5) Uani 1 d . .
H54B H -0.2529(13) 0.2843(12) 0.5288(11) 0.064 Uiso 1 calc R .
C55B C -0.1144(14) 0.2559(10) 0.5560(12) 0.051(5) Uani 1 d . .
H55B H -0.1338(14) 0.2015(10) 0.5438(12) 0.062 Uiso 1 calc R .
C56B C -0.0149(12) 0.2848(10) 0.5821(9) 0.038(4) Uani 1 d . .
H56B H 0.0326(12) 0.2503(10) 0.5859(9) 0.046 Uiso 1 calc R .
C61B C 0.1533(11) 0.5088(9) 0.6634(9) 0.035(4) Uani 1 d . .
C62B C 0.1264(12) 0.5272(10) 0.7243(11) 0.044(5) Uani 1 d . .
H62B H 0.1086(12) 0.4875(10) 0.7516(11) 0.053 Uiso 1 calc R .
C63B C 0.1263(13) 0.6087(13) 0.7453(12) 0.059(6) Uani 1 d . .
H63B H 0.1098(13) 0.6220(13) 0.7878(12) 0.070 Uiso 1 calc R .
C64B C 0.1494(18) 0.6678(12) 0.7052(13) 0.070(7) Uani 1 d . .
H64B H 0.1496(18) 0.7208(12) 0.7203(13) 0.084 Uiso 1 calc R .
C65B C 0.1723(17) 0.6479(13) 0.6421(15) 0.074(7) Uani 1 d . .
H65B H 0.1863(17) 0.6875(13) 0.6131(15) 0.088 Uiso 1 calc R .
C66B C 0.1748(14) 0.5673(10) 0.6206(11) 0.047(5) Uani 1 d . .
H66B H 0.1909(14) 0.5539(10) 0.5779(11) 0.057 Uiso 1 calc R .
Cl1 Cl 0.9798(4) 0.4453(4) 0.0671(3) 0.081(2) Uani 1 d . .
Cl2 Cl 0.5583(5) 0.3996(4) 0.4656(4) 0.099(2) Uani 1 d . .
O1S O 0.4435(13) 0.3116(11) 0.3110(10) 0.094(5) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
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'
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
O1A Re1 O3A 106.6(5) . . ?
O1A Re1 N1A 109.4(6) . . ?
O3A Re1 N1A 81.1(5) . . ?
O1A Re1 O4A 164.4(5) . . ?
O3A Re1 O4A 84.0(4) . . ?
N1A Re1 O4A 83.2(5) . . ?
O1A Re1 P2A 95.4(4) . . ?
O3A Re1 P2A 81.1(3) . . ?
N1A Re1 P2A 152.8(4) . . ?
O4A Re1 P2A 74.6(3) . . ?
O1A Re1 P1A 91.2(4) . . ?
O3A Re1 P1A 161.5(4) . . ?
N1A Re1 P1A 88.2(4) . . ?
O4A Re1 P1A 79.7(3) . . ?
P2A Re1 P1A 102.85(14) . . ?
O1B Re2 O3B 107.4(5) . . ?
O1B Re2 N1B 104.9(5) . . ?
O3B Re2 N1B 80.4(5) . . ?
O1B Re2 O4B 163.0(5) . . ?
O3B Re2 O4B 86.2(4) . . ?
N1B Re2 O4B 87.1(5) . . ?
O1B Re2 P1B 89.2(4) . . ?
O3B Re2 P1B 162.1(3) . . ?
N1B Re2 P1B 88.9(4) . . ?
O4B Re2 P1B 78.9(3) . . ?
O1B Re2 P2B 92.7(4) . . ?
O3B Re2 P2B 81.6(3) . . ?
N1B Re2 P2B 157.9(4) . . ?
O4B Re2 P2B 79.0(3) . . ?
P1B Re2 P2B 104.86(14) . . ?
C21A P1A C11A 104.3(8) . . ?
C21A P1A C31A 105.1(8) . . ?
C11A P1A C31A 103.5(8) . . ?
C21A P1A Re1 119.8(5) . . ?
C11A P1A Re1 105.0(6) . . ?
C31A P1A Re1 117.2(5) . . ?
C61A P2A C51A 108.5(8) . . ?
C61A P2A C41A 103.5(8) . . ?
C51A P2A C41A 102.7(7) . . ?
C61A P2A Re1 120.3(5) . . ?
C51A P2A Re1 112.9(5) . . ?
C41A P2A Re1 106.9(5) . . ?
C31B P1B C11B 104.4(8) . . ?
C31B P1B C21B 105.5(8) . . ?
C11B P1B C21B 104.5(8) . . ?
C31B P1B Re2 108.9(6) . . ?
C11B P1B Re2 107.1(6) . . ?
C21B P1B Re2 124.7(6) . . ?
C51B P2B C61B 104.0(7) . . ?
C51B P2B C41B 104.9(7) . . ?
C61B P2B C41B 105.7(8) . . ?
C51B P2B Re2 112.4(5) . . ?
C61B P2B Re2 121.2(5) . . ?
C41B P2B Re2 107.4(5) . . ?
C3A O3A Re1 115.4(10) . . ?
C4A O4A Re1 137.7(11) . . ?
C3B O3B Re2 117.3(10) . . ?
C4B O4B Re2 139.7(10) . . ?
C1A N1A C2A 111.9(14) . . ?
C1A N1A Re1 131.9(11) . . ?
C2A N1A Re1 113.0(11) . . ?
C4A N2A C5A 125.7(18) . . ?
C1B N1B C2B 115.5(13) . . ?
C1B N1B Re2 133.9(11) . . ?
C2B N1B Re2 110.1(10) . . ?
C4B N2B C5B 124.1(16) . . ?
O2A C1A N1A 121.7(16) . . ?
O2A C1A C12A 119.5(16) . . ?
N1A C1A C12A 118.1(15) . . ?
N1A C2A C3A 106.1(15) . . ?
O3A C3A C2A 106.4(15) . . ?
O4A C4A N2A 119.5(18) . . ?
O4A C4A C42A 123.2(15) . . ?
N2A C4A C42A 117.3(16) . . ?
O5A1 C6A C5A 104.3(30) . . ?
O5A2 C6A C5A 110.4(44) . . ?
N2A C5A C6A 114.2(24) . . ?
C12A C11A C16A 122.8(16) . . ?
C12A C11A P1A 117.6(13) . . ?
C16A C11A P1A 119.3(14) . . ?
C11A C12A C13A 116.5(16) . . ?
C11A C12A C1A 130.3(16) . . ?
C13A C12A C1A 113.2(15) . . ?
C14A C13A C12A 120.7(18) . . ?
C13A C14A C15A 119.5(19) . . ?
C16A C15A C14A 118.8(21) . . ?
C15A C16A C11A 121.6(19) . . ?
C22A C21A C26A 118.5(17) . . ?
C22A C21A P1A 120.0(13) . . ?
C26A C21A P1A 121.5(13) . . ?
C21A C22A C23A 121.4(17) . . ?
C24A C23A C22A 119.2(19) . . ?
C23A C24A C25A 120.7(18) . . ?
C26A C25A C24A 117.8(19) . . ?
C25A C26A C21A 122.4(19) . . ?
C36A C31A C32A 119.7(18) . . ?
C36A C31A P1A 123.2(15) . . ?
C32A C31A P1A 116.9(14) . . ?
C33A C32A C31A 117.4(22) . . ?
C34A C33A C32A 121.3(27) . . ?
C33A C34A C35A 119.8(24) . . ?
C36A C35A C34A 121.0(27) . . ?
C35A C36A C31A 120.5(24) . . ?
C46A C41A C42A 117.3(15) . . ?
C46A C41A P2A 119.7(13) . . ?
C42A C41A P2A 123.0(12) . . ?
C43A C42A C41A 118.8(15) . . ?
C43A C42A C4A 121.0(15) . . ?
C41A C42A C4A 120.2(14) . . ?
C42A C43A C44A 122.4(18) . . ?
C45A C44A C43A 117.4(17) . . ?
C44A C45A C46A 122.6(18) . . ?
C45A C46A C41A 121.4(17) . . ?
C56A C51A C52A 119.2(17) . . ?
C56A C51A P2A 117.1(13) . . ?
C52A C51A P2A 123.1(13) . . ?
C53A C52A C51A 119.4(19) . . ?
C52A C53A C54A 119.7(19) . . ?
C55A C54A C53A 118.2(20) . . ?
C54A C55A C56A 124.4(22) . . ?
C55A C56A C51A 119.1(19) . . ?
C66A C61A C62A 118.7(17) . . ?
C66A C61A P2A 123.3(14) . . ?
C62A C61A P2A 117.8(14) . . ?
C63A C62A C61A 120.6(20) . . ?
C62A C63A C64A 117.6(19) . . ?
C65A C64A C63A 122.1(21) . . ?
C64A C65A C66A 119.8(23) . . ?
C61A C66A C65A 121.2(20) . . ?
O2B C1B N1B 120.4(16) . . ?
O2B C1B C12B 118.3(15) . . ?
N1B C1B C12B 121.2(15) . . ?
N1B C2B C3B 105.8(15) . . ?
O3B C3B C2B 108.9(15) . . ?
O4B C4B N2B 118.6(15) . . ?
O4B C4B C42B 122.7(14) . . ?
N2B C4B C42B 118.7(15) . . ?
N2B C5B C6B 108.5(23) . . ?
O5B C6B C5B 125.7(42) . . ?
C12B C11B C16B 119.1(15) . . ?
C12B C11B P1B 121.8(12) . . ?
C16B C11B P1B 119.0(13) . . ?
C13B C12B C11B 117.5(15) . . ?
C13B C12B C1B 115.1(15) . . ?
C11B C12B C1B 127.4(14) . . ?
C14B C13B C12B 123.0(19) . . ?
C15B C14B C13B 121.4(19) . . ?
C14B C15B C16B 120.6(19) . . ?
C11B C16B C15B 118.1(18) . . ?
C26B C21B C22B 121.3(16) . . ?
C26B C21B P1B 120.8(14) . . ?
C22B C21B P1B 117.9(13) . . ?
C23B C22B C21B 117.7(19) . . ?
C22B C23B C24B 122.3(22) . . ?
C25B C24B C23B 118.2(20) . . ?
C24B C25B C26B 122.1(21) . . ?
C25B C26B C21B 118.4(19) . . ?
C36B C31B C32B 118.6(18) . . ?
C36B C31B P1B 121.2(14) . . ?
C32B C31B P1B 120.1(15) . . ?
C33B C32B C31B 116.6(21) . . ?
C34B C33B C32B 124.5(23) . . ?
C35B C34B C33B 119.4(22) . . ?
C34B C35B C36B 121.7(23) . . ?
C31B C36B C35B 119.0(20) . . ?
C46B C41B C42B 118.5(16) . . ?
C46B C41B P2B 119.6(13) . . ?
C42B C41B P2B 121.9(13) . . ?
C43B C42B C41B 119.9(15) . . ?
C43B C42B C4B 117.2(14) . . ?
C41B C42B C4B 122.8(15) . . ?
C42B C43B C44B 119.2(15) . . ?
C45B C44B C43B 120.6(17) . . ?
C44B C45B C46B 121.6(17) . . ?
C45B C46B C41B 120.0(17) . . ?
C52B C51B C56B 117.7(14) . . ?
C52B C51B P2B 122.7(12) . . ?
C56B C51B P2B 119.5(11) . . ?
C51B C52B C53B 122.6(16) . . ?
C52B C53B C54B 117.6(16) . . ?
C55B C54B C53B 120.5(17) . . ?
C54B C55B C56B 121.1(17) . . ?
C55B C56B C51B 120.3(16) . . ?
C62B C61B C66B 120.9(16) . . ?
C62B C61B P2B 117.4(13) . . ?
C66B C61B P2B 121.5(13) . . ?
C61B C62B C63B 118.3(19) . . ?
C64B C63B C62B 122.1(20) . . ?
C65B C64B C63B 118.6(19) . . ?
C64B C65B C66B 120.5(21) . . ?
C61B C66B C65B 119.5(20) . . ?
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 O1A 1.666(11) . ?
Re1 O3A 1.941(10) . ?
Re1 N1A 2.028(13) . ?
Re1 O4A 2.165(11) . ?
Re1 P2A 2.451(4) . ?
Re1 P1A 2.473(4) . ?
Re2 O1B 1.668(11) . ?
Re2 O3B 1.936(11) . ?
Re2 N1B 1.995(13) . ?
Re2 O4B 2.170(10) . ?
Re2 P1B 2.457(4) . ?
Re2 P2B 2.458(4) . ?
P1A C21A 1.81(2) . ?
P1A C11A 1.83(2) . ?
P1A C31A 1.83(2) . ?
P2A C61A 1.79(2) . ?
P2A C51A 1.80(2) . ?
P2A C41A 1.80(2) . ?
P1B C31B 1.80(2) . ?
P1B C11B 1.82(2) . ?
P1B C21B 1.83(2) . ?
P2B C51B 1.808(14) . ?
P2B C61B 1.81(2) . ?
P2B C41B 1.82(2) . ?
O2A C1A 1.20(2) . ?
O3A C3A 1.45(2) . ?
O4A C4A 1.24(2) . ?
O2B C1B 1.23(2) . ?
O3B C3B 1.45(2) . ?
O4B C4B 1.28(2) . ?
N1A C1A 1.36(2) . ?
N1A C2A 1.46(2) . ?
N2A C4A 1.31(2) . ?
N2A C5A 1.44(3) . ?
N1B C1B 1.41(2) . ?
N1B C2B 1.48(2) . ?
N2B C4B 1.28(2) . ?
N2B C5B 1.46(2) . ?
C1A C12A 1.50(2) . ?
C2A C3A 1.54(3) . ?
C4A C42A 1.48(2) . ?
O5A1 C6A 1.41(4) . ?
O5A2 C6A 1.44(7) . ?
C6A C5A 1.50(4) . ?
C11A C12A 1.36(2) . ?
C11A C16A 1.38(2) . ?
C12A C13A 1.44(3) . ?
C13A C14A 1.40(3) . ?
C14A C15A 1.40(3) . ?
C15A C16A 1.36(3) . ?
C21A C22A 1.34(2) . ?
C21A C26A 1.39(2) . ?
C22A C23A 1.44(2) . ?
C23A C24A 1.33(3) . ?
C24A C25A 1.43(3) . ?
C25A C26A 1.38(3) . ?
C31A C36A 1.37(3) . ?
C31A C32A 1.40(3) . ?
C32A C33A 1.40(3) . ?
C33A C34A 1.34(4) . ?
C34A C35A 1.37(4) . ?
C35A C36A 1.34(3) . ?
C41A C46A 1.39(2) . ?
C41A C42A 1.41(2) . ?
C42A C43A 1.39(2) . ?
C43A C44A 1.39(3) . ?
C44A C45A 1.35(3) . ?
C45A C46A 1.36(2) . ?
C51A C56A 1.40(2) . ?
C51A C52A 1.40(2) . ?
C52A C53A 1.38(3) . ?
C53A C54A 1.44(3) . ?
C54A C55A 1.31(3) . ?
C55A C56A 1.36(3) . ?
C61A C66A 1.32(2) . ?
C61A C62A 1.42(2) . ?
C62A C63A 1.37(3) . ?
C63A C64A 1.43(3) . ?
C64A C65A 1.27(3) . ?
C65A C66A 1.45(3) . ?
C1B C12B 1.48(2) . ?
C2B C3B 1.51(3) . ?
C4B C42B 1.48(2) . ?
C5B C6B 1.50(4) . ?
O5B C6B 1.14(4) . ?
C11B C12B 1.40(2) . ?
C11B C16B 1.41(2) . ?
C12B C13B 1.37(2) . ?
C13B C14B 1.35(3) . ?
C14B C15B 1.29(3) . ?
C15B C16B 1.42(3) . ?
C21B C26B 1.36(2) . ?
C21B C22B 1.41(2) . ?
C22B C23B 1.31(3) . ?
C23B C24B 1.42(3) . ?
C24B C25B 1.33(3) . ?
C25B C26B 1.37(3) . ?
C31B C36B 1.40(3) . ?
C31B C32B 1.42(3) . ?
C32B C33B 1.38(3) . ?
C33B C34B 1.33(3) . ?
C34B C35B 1.32(3) . ?
C35B C36B 1.40(3) . ?
C41B C46B 1.40(2) . ?
C41B C42B 1.42(2) . ?
C42B C43B 1.39(2) . ?
C43B C44B 1.41(2) . ?
C44B C45B 1.33(2) . ?
C45B C46B 1.39(2) . ?
C51B C52B 1.37(2) . ?
C51B C56B 1.42(2) . ?
C52B C53B 1.39(2) . ?
C53B C54B 1.41(3) . ?
C54B C55B 1.36(3) . ?
C55B C56B 1.37(2) . ?
C61B C62B 1.36(2) . ?
C61B C66B 1.38(2) . ?
C62B C63B 1.42(2) . ?
C63B C64B 1.36(3) . ?
C64B C65B 1.37(3) . ?
C65B C66B 1.42(3) . ?
