#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309058.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_4309058
loop_
_publ_author_name
'Marina Porchia'
'Francesco Tisato'
'Fiorenzo Refosco'
'Cristina Bolzati'
'Mario Cavazza-Ceccato'
'Giuliano Bandoli'
'Alessandro Dolmella'
_publ_contact_author_email       tisato@icis.cnr.it
_publ_contact_author_name        'Francesco Tisato'
_publ_section_title
;
New Approach to the Chemistry of Technetium(V) and Rhenium(V) Phenylimido
Complexes: Novel [M(NPh)PNP]3+ Metal Fragments (M = Tc, Re; PNP =
Aminodiphosphine) Suitable for the Synthesis of Stable Mixed-Ligand
Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4766
_journal_page_last               4776
_journal_paper_doi               10.1021/ic048486y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C36 H42 Cl N2 O4 P2 Re'
_chemical_formula_weight         850.31
_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-97
_cell_angle_alpha                107.01(3)
_cell_angle_beta                 90.85(3)
_cell_angle_gamma                98.11(3)
_cell_formula_units_Z            4
_cell_length_a                   12.733(3)
_cell_length_b                   17.032(3)
_cell_length_c                   18.806(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.3
_cell_measurement_theta_min      7.6
_cell_volume                     3854.2(16)
_computing_cell_refinement       'P3/P4 ver.4.27 (Nicolet, 1991)'
_computing_data_collection       'P3/P4 ver.4.27 (Nicolet, 1991)'
_computing_data_reduction        'P3/P4 ver.4.27 (Nicolet, 1991)'
_computing_molecular_graphics    'SHELXTL NT ver.5.10 (Bruker, 1999)'
_computing_publication_material  'SHELXTL NT ver.5.10 (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL NT ver.5.10 (Bruker, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nicolet R3m/V diffractometer'
_diffrn_measurement_method       omega-2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1716
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13508
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.64
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.343
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
A.C.T. North, D.C. Phillips, F.S. Mathews, Acta Crystallogr.
Sect. A 24 (1968) p. 351.
;
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.341
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00000(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         13508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          9.587
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0546P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                6521
_reflns_number_total             13508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048486ysi20050518_100624_1.cif
_cod_data_source_block           8.2H2O
_cod_original_cell_volume        3854.2(13)
_cod_database_code               4309058
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_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
Re Re 0.28395(4) 0.63560(3) 0.26127(3) 0.03969(18) Uani 1 1 d . . .
Cl Cl 0.0331(3) 0.8279(3) 0.2903(3) 0.0877(14) Uani 1 1 d . . .
P1 P 0.4303(2) 0.7097(2) 0.35271(18) 0.0431(8) Uani 1 1 d . . .
P2 P 0.3403(2) 0.6733(2) 0.15158(19) 0.0475(9) Uani 1 1 d . . .
O2 O 0.2047(6) 0.6426(5) 0.3524(4) 0.051(2) Uani 1 1 d . . .
O1 O 0.1352(6) 0.6142(5) 0.2174(4) 0.047(2) Uani 1 1 d . . .
N1 N 0.3318(8) 0.5439(6) 0.2325(5) 0.051(3) Uani 1 1 d . . .
N2 N 0.2588(7) 0.7717(6) 0.2893(5) 0.043(2) Uani 1 1 d . . .
H2A H 0.1870 0.7692 0.2845 0.051 Uiso 1 1 calc R . .
C1 C 0.4072(10) 0.8167(8) 0.3852(8) 0.057(4) Uani 1 1 d . . .
H1A H 0.4264 0.8395 0.4381 0.068 Uiso 1 1 calc R . .
H1B H 0.4506 0.8498 0.3592 0.068 Uiso 1 1 calc R . .
C2 C 0.2877(9) 0.8195(8) 0.3700(7) 0.050(3) Uani 1 1 d . . .
H2B H 0.2447 0.7944 0.4021 0.061 Uiso 1 1 calc R . .
H2C H 0.2755 0.8765 0.3798 0.061 Uiso 1 1 calc R . .
C3 C 0.3008(10) 0.8209(8) 0.2403(8) 0.055(4) Uani 1 1 d . . .
H3A H 0.2626 0.8676 0.2463 0.066 Uiso 1 1 calc R . .
H3B H 0.3752 0.8426 0.2544 0.066 Uiso 1 1 calc R . .
C4 C 0.2897(10) 0.7694(8) 0.1616(7) 0.057(4) Uani 1 1 d . . .
H4A H 0.3285 0.7996 0.1313 0.068 Uiso 1 1 calc R . .
H4B H 0.2154 0.7576 0.1443 0.068 Uiso 1 1 calc R . .
C5 C 0.3810(10) 0.4708(8) 0.2064(8) 0.053(4) Uani 1 1 d . . .
C6 C 0.4414(12) 0.4436(9) 0.2525(8) 0.068(4) Uani 1 1 d . . .
H6A H 0.4531 0.4747 0.3023 0.082 Uiso 1 1 calc R . .
C7 C 0.4852(14) 0.3720(11) 0.2276(10) 0.091(6) Uani 1 1 d . . .
H7A H 0.5285 0.3565 0.2598 0.109 Uiso 1 1 calc R . .
C8 C 0.4644(15) 0.3226(12) 0.1541(11) 0.097(6) Uani 1 1 d . . .
H8A H 0.4873 0.2712 0.1374 0.117 Uiso 1 1 calc R . .
C9 C 0.4090(14) 0.3523(11) 0.1068(10) 0.094(6) Uani 1 1 d . . .
H9A H 0.4002 0.3229 0.0564 0.113 Uiso 1 1 calc R . .
C10 C 0.3660(13) 0.4250(10) 0.1325(9) 0.074(4) Uani 1 1 d . . .
H10A H 0.3268 0.4429 0.0997 0.088 Uiso 1 1 calc R . .
C12 C 0.0953(10) 0.6239(9) 0.3435(8) 0.066(4) Uani 1 1 d . . .
H12A H 0.0642 0.6746 0.3592 0.079 Uiso 1 1 calc R . .
H12B H 0.0695 0.5891 0.3741 0.079 Uiso 1 1 calc R . .
C11 C 0.0625(10) 0.5784(10) 0.2613(7) 0.062(4) Uani 1 1 d . . .
H11A H 0.0658 0.5196 0.2507 0.074 Uiso 1 1 calc R . .
H11B H -0.0097 0.5850 0.2499 0.074 Uiso 1 1 calc R . .
C1A C 0.5682(9) 0.7125(9) 0.3279(7) 0.050(3) Uani 1 1 d . . .
C2A C 0.5997(9) 0.6470(8) 0.2788(7) 0.050(3) Uani 1 1 d . . .
H2AA H 0.5498 0.6007 0.2554 0.060 Uiso 1 1 calc R . .
C3A C 0.7053(11) 0.6471(10) 0.2624(8) 0.068(4) Uani 1 1 d . . .
H3AA H 0.7263 0.6003 0.2296 0.082 Uiso 1 1 calc R . .
C4A C 0.7763(12) 0.7134(13) 0.2931(10) 0.079(5) Uani 1 1 d . . .
H4AA H 0.8466 0.7131 0.2804 0.094 Uiso 1 1 calc R . .
C5A C 0.7488(11) 0.7831(11) 0.3437(10) 0.080(5) Uani 1 1 d . . .
H5AA H 0.8009 0.8282 0.3659 0.096 Uiso 1 1 calc R . .
C6A C 0.6434(10) 0.7865(10) 0.3617(10) 0.081(5) Uani 1 1 d . . .
H6AA H 0.6226 0.8339 0.3938 0.097 Uiso 1 1 calc R . .
C1B C 0.4341(9) 0.6750(9) 0.4346(7) 0.047(3) Uani 1 1 d . . .
C2B C 0.3834(10) 0.5976(10) 0.4341(8) 0.066(4) Uani 1 1 d . . .
H2BA H 0.3439 0.5638 0.3915 0.080 Uiso 1 1 calc R . .
C3B C 0.3904(12) 0.5687(12) 0.4973(10) 0.086(6) Uani 1 1 d . . .
H3BA H 0.3583 0.5155 0.4954 0.103 Uiso 1 1 calc R . .
C4B C 0.4427(14) 0.6180(15) 0.5582(10) 0.092(6) Uani 1 1 d . . .
H4BA H 0.4475 0.5990 0.5996 0.111 Uiso 1 1 calc R . .
C5B C 0.4910(13) 0.6974(15) 0.5627(9) 0.091(6) Uani 1 1 d . . .
H5BA H 0.5259 0.7316 0.6071 0.109 Uiso 1 1 calc R . .
C6B C 0.4875(10) 0.7270(10) 0.4997(8) 0.069(4) Uani 1 1 d . . .
H6BA H 0.5203 0.7801 0.5021 0.083 Uiso 1 1 calc R . .
C1C C 0.4810(11) 0.6863(13) 0.1320(8) 0.074(5) Uani 1 1 d . . .
C2C C 0.5414(14) 0.7677(13) 0.1547(10) 0.104(7) Uani 1 1 d . . .
H2CA H 0.5104 0.8137 0.1793 0.125 Uiso 1 1 calc R . .
C3C C 0.6482(17) 0.776(2) 0.1388(17) 0.174(16) Uani 1 1 d . . .
H3CA H 0.6883 0.8286 0.1516 0.209 Uiso 1 1 calc R . .
C4C C 0.6940(18) 0.711(3) 0.1060(16) 0.18(2) Uani 1 1 d . . .
H4CA H 0.7669 0.7183 0.1004 0.222 Uiso 1 1 calc R . .
C5C C 0.6328(18) 0.6258(19) 0.0779(11) 0.132(10) Uani 1 1 d . . .
H5CA H 0.6646 0.5813 0.0507 0.158 Uiso 1 1 calc R . .
C6C C 0.5229(11) 0.6145(12) 0.0939(9) 0.077(5) Uani 1 1 d . . .
H6CA H 0.4814 0.5623 0.0799 0.092 Uiso 1 1 calc R . .
C1D C 0.2794(10) 0.6062(9) 0.0607(7) 0.053(4) Uani 1 1 d . . .
C2D C 0.1942(11) 0.5464(9) 0.0521(7) 0.058(4) Uani 1 1 d . . .
H2DA H 0.1657 0.5359 0.0942 0.069 Uiso 1 1 calc R . .
C3D C 0.1492(11) 0.5016(10) -0.0157(9) 0.067(4) Uani 1 1 d . . .
H3DA H 0.0933 0.4587 -0.0197 0.081 Uiso 1 1 calc R . .
C4D C 0.1854(13) 0.5188(11) -0.0796(9) 0.086(5) Uani 1 1 d . . .
H4DA H 0.1536 0.4882 -0.1261 0.103 Uiso 1 1 calc R . .
C5D C 0.2683(13) 0.5811(11) -0.0735(8) 0.078(5) Uani 1 1 d . . .
H5DA H 0.2919 0.5937 -0.1160 0.094 Uiso 1 1 calc R . .
C6D C 0.3172(11) 0.6253(9) -0.0050(7) 0.064(4) Uani 1 1 d . . .
H6DA H 0.3743 0.6671 -0.0011 0.077 Uiso 1 1 calc R . .
Re' Re -0.19729(4) 0.16323(4) 0.25863(3) 0.04538(19) Uani 1 1 d . . .
Cl' Cl -0.4822(4) 0.0266(4) 0.3766(4) 0.152(3) Uani 1 1 d . . .
P1' P -0.0819(3) 0.0588(2) 0.24420(18) 0.0484(9) Uani 1 1 d . . .
P2' P -0.1195(3) 0.2732(2) 0.36670(19) 0.0531(10) Uani 1 1 d . . .
O2' O -0.3006(9) 0.0668(6) 0.1999(5) 0.076(3) Uani 1 1 d . . .
O1' O -0.3288(6) 0.2126(6) 0.2845(5) 0.066(3) Uani 1 1 d . . .
N1' N -0.1296(8) 0.2118(7) 0.1998(6) 0.066(4) Uani 1 1 d . . .
N2' N -0.2468(7) 0.1092(6) 0.3541(6) 0.047(3) Uani 1 1 d . . .
H2'A H -0.3159 0.0851 0.3428 0.056 Uiso 1 1 calc R . .
C1' C -0.1363(16) 0.0015(10) 0.3059(8) 0.087(5) Uani 1 1 d . . .
H1'A H -0.1834 -0.0477 0.2767 0.105 Uiso 1 1 calc R . .
H1'B H -0.0786 -0.0169 0.3279 0.105 Uiso 1 1 calc R . .
C2' C -0.189(2) 0.044(2) 0.3590(18) 0.26(2) Uani 1 1 d . . .
H2'B H -0.1379 0.0679 0.4015 0.311 Uiso 1 1 calc R . .
H2'C H -0.2393 0.0029 0.3725 0.311 Uiso 1 1 calc R . .
C3' C -0.2448(17) 0.1716(18) 0.4269(9) 0.171(14) Uani 1 1 d . . .
H3'A H -0.3165 0.1844 0.4341 0.206 Uiso 1 1 calc R . .
H3'B H -0.2286 0.1454 0.4643 0.206 Uiso 1 1 calc R . .
C4' C -0.1783(18) 0.2453(11) 0.4426(9) 0.097(6) Uani 1 1 d . . .
H4'A H -0.1215 0.2442 0.4771 0.117 Uiso 1 1 calc R . .
H4'B H -0.2176 0.2890 0.4684 0.117 Uiso 1 1 calc R . .
C5' C -0.0773(14) 0.2475(9) 0.1534(9) 0.099(6) Uiso 1 1 d G . .
C6' C 0.0258(14) 0.2876(12) 0.1759(9) 0.183(11) Uiso 1 1 d G . .
C7' C 0.0795(11) 0.3342(12) 0.1344(13) 0.284(19) Uiso 1 1 d G . .
C8' C 0.0301(18) 0.3408(11) 0.0704(12) 0.167(10) Uiso 1 1 d G . .
C9' C -0.0731(18) 0.3008(12) 0.0480(8) 0.192(11) Uiso 1 1 d G . .
C10' C -0.1268(11) 0.2541(10) 0.0895(10) 0.148(9) Uiso 1 1 d G . .
C12' C -0.4024(14) 0.0879(17) 0.1957(11) 0.124(9) Uani 1 1 d . . .
H12C H -0.4226 0.0801 0.1438 0.149 Uiso 1 1 calc R . .
H12D H -0.4522 0.0498 0.2129 0.149 Uiso 1 1 calc R . .
C11' C -0.4127(16) 0.1689(14) 0.2366(19) 0.158(12) Uani 1 1 d . . .
H11C H -0.4249 0.1995 0.2018 0.190 Uiso 1 1 calc R . .
H11D H -0.4754 0.1668 0.2650 0.190 Uiso 1 1 calc R . .
C1E C -0.0932(10) -0.0167(8) 0.1527(8) 0.053(4) Uani 1 1 d . . .
C2E C -0.0670(13) -0.0900(11) 0.1448(10) 0.084(5) Uani 1 1 d . . .
H2EA H -0.0463 -0.1036 0.1868 0.101 Uiso 1 1 calc R . .
C3E C -0.0694(17) -0.1504(13) 0.0726(12) 0.109(7) Uani 1 1 d . . .
H3EA H -0.0514 -0.2029 0.0665 0.131 Uiso 1 1 calc R . .
C4E C -0.0994(17) -0.1261(15) 0.0147(11) 0.121(7) Uani 1 1 d . . .
H4EA H -0.1003 -0.1630 -0.0330 0.145 Uiso 1 1 calc R . .
C5E C -0.128(2) -0.0515(14) 0.0218(11) 0.155(11) Uani 1 1 d . . .
H5EA H -0.1480 -0.0364 -0.0196 0.186 Uiso 1 1 calc R . .
C6E C -0.1271(18) -0.0002(12) 0.0903(9) 0.113(7) Uani 1 1 d . . .
H6EA H -0.1510 0.0503 0.0960 0.136 Uiso 1 1 calc R . .
C1F C 0.0638(12) 0.0838(10) 0.2626(9) 0.074(5) Uani 1 1 d . . .
C2F C 0.1156(17) 0.125(2) 0.2138(13) 0.208(16) Uani 1 1 d . . .
H2FA H 0.0783 0.1403 0.1786 0.250 Uiso 1 1 calc R . .
C3F C 0.229(2) 0.140(2) 0.2227(17) 0.224(19) Uani 1 1 d . . .
H3FA H 0.2709 0.1677 0.1948 0.269 Uiso 1 1 calc R . .
C4F C 0.276(2) 0.109(3) 0.2784(19) 0.21(2) Uani 1 1 d . . .
H4FA H 0.3494 0.1141 0.2831 0.247 Uiso 1 1 calc R . .
C5F C 0.2226(19) 0.0754(15) 0.3207(16) 0.137(10) Uani 1 1 d . . .
H5FA H 0.2583 0.0604 0.3571 0.164 Uiso 1 1 calc R . .
C6F C 0.1146(14) 0.0604(12) 0.3148(11) 0.103(7) Uani 1 1 d . . .
H6FA H 0.0766 0.0348 0.3459 0.123 Uiso 1 1 calc R . .
C1G C -0.1536(9) 0.3740(8) 0.3708(7) 0.046(3) Uani 1 1 d . . .
C2G C -0.1232(11) 0.4413(11) 0.4340(8) 0.071(4) Uani 1 1 d . . .
H2GA H -0.0876 0.4331 0.4741 0.085 Uiso 1 1 calc R . .
C3G C -0.1450(13) 0.5217(11) 0.4390(9) 0.081(5) Uani 1 1 d . . .
H3GA H -0.1250 0.5652 0.4823 0.098 Uiso 1 1 calc R . .
C4G C -0.1934(12) 0.5350(10) 0.3827(10) 0.075(5) Uani 1 1 d . . .
H4GA H -0.2074 0.5879 0.3854 0.090 Uiso 1 1 calc R . .
C5G C -0.2238(13) 0.4681(11) 0.3178(10) 0.085(5) Uani 1 1 d . . .
H5GA H -0.2569 0.4768 0.2769 0.102 Uiso 1 1 calc R . .
C6G C -0.2045(11) 0.3902(10) 0.3152(8) 0.068(4) Uani 1 1 d . . .
H6GA H -0.2278 0.3464 0.2726 0.081 Uiso 1 1 calc R . .
C1H C 0.0290(8) 0.3022(9) 0.3841(8) 0.091(5) Uiso 1 1 d G . .
C2H C 0.0939(13) 0.2630(8) 0.4183(8) 0.185(11) Uiso 1 1 d G . .
C3H C 0.2036(12) 0.2852(10) 0.4223(8) 0.120(7) Uiso 1 1 d G . .
C4H C 0.2485(8) 0.3466(11) 0.3920(9) 0.148(9) Uiso 1 1 d G . .
C5H C 0.1836(13) 0.3858(9) 0.3578(9) 0.199(12) Uiso 1 1 d G . .
C6H C 0.0739(12) 0.3636(9) 0.3539(8) 0.111(6) Uiso 1 1 d G . .
OW1 O 0.0003(8) 0.6793(7) 0.1369(6) 0.094(3) Uiso 1 1 d . . .
OW3 O -0.6359(10) 0.0260(8) 0.5009(7) 0.117(4) Uiso 1 1 d . . .
OW2 O 0.0183(12) 0.8751(9) 0.4590(9) 0.147(5) Uiso 1 1 d . . .
OW4 O -0.1474(11) -0.0344(9) 0.5091(9) 0.144(5) Uiso 1 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'
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
N1 Re O2 110.6(4) . . ?
N1 Re O1 106.6(4) . . ?
O2 Re O1 80.1(3) . . ?
N1 Re N2 165.5(4) . . ?
O2 Re N2 81.5(3) . . ?
O1 Re N2 83.0(3) . . ?
N1 Re P2 92.3(3) . . ?
O2 Re P2 156.3(3) . . ?
O1 Re P2 87.6(2) . . ?
N2 Re P2 77.0(3) . . ?
N1 Re P1 96.6(3) . . ?
O2 Re P1 82.3(2) . . ?
O1 Re P1 154.7(2) . . ?
N2 Re P1 76.4(2) . . ?
P2 Re P1 101.86(11) . . ?
C1B P1 C1 105.9(6) . . ?
C1B P1 C1A 101.5(5) . . ?
C1 P1 C1A 106.6(6) . . ?
C1B P1 Re 114.4(4) . . ?
C1 P1 Re 106.0(4) . . ?
C1A P1 Re 121.4(4) . . ?
C4 P2 C1C 109.4(8) . . ?
C4 P2 C1D 103.1(6) . . ?
C1C P2 C1D 101.4(6) . . ?
C4 P2 Re 103.5(4) . . ?
C1C P2 Re 120.7(5) . . ?
C1D P2 Re 117.3(4) . . ?
C12 O2 Re 117.3(7) . . ?
C11 O1 Re 111.2(7) . . ?
C5 N1 Re 174.6(9) . . ?
C3 N2 C2 110.7(10) . . ?
C3 N2 Re 118.9(8) . . ?
C2 N2 Re 112.6(7) . . ?
C2 C1 P1 108.8(9) . . ?
N2 C2 C1 107.4(9) . . ?
C4 C3 N2 110.8(10) . . ?
C3 C4 P2 110.4(9) . . ?
C6 C5 C10 118.2(13) . . ?
C6 C5 N1 122.5(13) . . ?
C10 C5 N1 119.2(13) . . ?
C5 C6 C7 122.2(14) . . ?
C6 C7 C8 119.7(16) . . ?
C9 C8 C7 117.8(17) . . ?
C8 C9 C10 121.5(17) . . ?
C5 C10 C9 120.2(15) . . ?
O2 C12 C11 109.3(10) . . ?
O1 C11 C12 107.4(10) . . ?
C2A C1A C6A 120.3(12) . . ?
C2A C1A P1 120.6(10) . . ?
C6A C1A P1 119.1(11) . . ?
C1A C2A C3A 120.9(13) . . ?
C4A C3A C2A 120.3(15) . . ?
C3A C4A C5A 121.5(15) . . ?
C4A C5A C6A 120.5(15) . . ?
C5A C6A C1A 116.4(15) . . ?
C2B C1B C6B 118.9(13) . . ?
C2B C1B P1 121.3(11) . . ?
C6B C1B P1 119.8(11) . . ?
C1B C2B C3B 121.4(15) . . ?
C4B C3B C2B 119.0(17) . . ?
C3B C4B C5B 121.8(17) . . ?
C4B C5B C6B 120.2(17) . . ?
C1B C6B C5B 118.6(16) . . ?
C6C C1C C2C 123.8(15) . . ?
C6C C1C P2 117.2(13) . . ?
C2C C1C P2 119.0(14) . . ?
C3C C2C C1C 118(2) . . ?
C4C C3C C2C 122(3) . . ?
C3C C4C C5C 122(2) . . ?
C6C C5C C4C 118(2) . . ?
C1C C6C C5C 116.6(19) . . ?
C2D C1D C6D 117.8(12) . . ?
C2D C1D P2 124.2(10) . . ?
C6D C1D P2 117.6(10) . . ?
C3D C2D C1D 122.0(13) . . ?
C2D C3D C4D 120.7(15) . . ?
C5D C4D C3D 119.4(15) . . ?
C4D C5D C6D 120.5(15) . . ?
C5D C6D C1D 119.5(14) . . ?
N1' Re' O1' 108.2(5) . . ?
N1' Re' O2' 110.2(5) . . ?
O1' Re' O2' 82.1(5) . . ?
N1' Re' N2' 165.5(4) . . ?
O1' Re' N2' 80.5(3) . . ?
O2' Re' N2' 82.1(4) . . ?
N1' Re' P2' 91.2(4) . . ?
O1' Re' P2' 83.9(3) . . ?
O2' Re' P2' 157.3(3) . . ?
N2' Re' P2' 78.0(3) . . ?
N1' Re' P1' 94.7(4) . . ?
O1' Re' P1' 155.9(3) . . ?
O2' Re' P1' 82.7(3) . . ?
N2' Re' P1' 78.9(3) . . ?
P2' Re' P1' 103.88(12) . . ?
C1' P1' C1E 105.1(7) . . ?
C1' P1' C1F 108.8(9) . . ?
C1E P1' C1F 101.6(6) . . ?
C1' P1' Re' 102.2(6) . . ?
C1E P1' Re' 114.4(5) . . ?
C1F P1' Re' 123.5(6) . . ?
C4' P2' C1G 106.7(6) . . ?
C4' P2' C1H 111.0(9) . . ?
C1G P2' C1H 99.3(6) . . ?
C4' P2' Re' 104.0(7) . . ?
C1G P2' Re' 113.8(4) . . ?
C1H P2' Re' 121.3(4) . . ?
C12' O2' Re' 111.6(12) . . ?
C11' O1' Re' 111.4(13) . . ?
C5' N1' Re' 178.7(12) . . ?
C2' N2' C3' 110.6(19) . . ?
C2' N2' Re' 113.2(9) . . ?
C3' N2' Re' 114.2(10) . . ?
C2' C1' P1' 114.2(14) . . ?
C1' C2' N2' 125.2(19) . . ?
C4' C3' N2' 120.6(14) . . ?
C3' C4' P2' 117.5(13) . . ?
N1' C5' C6' 117.4(16) . . ?
N1' C5' C10' 122.1(16) . . ?
C6' C5' C10' 120.0 . . ?
C7' C6' C5' 120.0 . . ?
C8' C7' C6' 120.0 . . ?
C7' C8' C9' 120.0 . . ?
C10' C9' C8' 120.0 . . ?
C9' C10' C5' 120.0 . . ?
C11' C12' O2' 115.1(17) . . ?
O1' C11' C12' 116.4(17) . . ?
C2E C1E C6E 117.6(16) . . ?
C2E C1E P1' 119.7(13) . . ?
C6E C1E P1' 122.7(12) . . ?
C1E C2E C3E 121.5(17) . . ?
C4E C3E C2E 115.8(19) . . ?
C3E C4E C5E 123(2) . . ?
C6E C5E C4E 117(2) . . ?
C5E C6E C1E 124.2(18) . . ?
C6F C1F C2F 124.4(18) . . ?
C6F C1F P1' 122.0(14) . . ?
C2F C1F P1' 113.5(15) . . ?
C1F C2F C3F 115(3) . . ?
C2F C3F C4F 116(3) . . ?
C5F C4F C3F 124(3) . . ?
C4F C5F C6F 122(3) . . ?
C1F C6F C5F 118(2) . . ?
C6G C1G C2G 116.0(14) . . ?
C6G C1G P2' 124.2(12) . . ?
C2G C1G P2' 119.8(10) . . ?
C1G C2G C3G 122.0(14) . . ?
C4G C3G C2G 120.0(17) . . ?
C3G C4G C5G 119.1(16) . . ?
C6G C5G C4G 119.8(15) . . ?
C1G C6G C5G 123.1(16) . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H P2' 125.2(10) . . ?
C6H C1H P2' 114.5(10) . . ?
C1H C2H C3H 120.0 . . ?
C4H C3H C2H 120.0 . . ?
C3H C4H C5H 120.0 . . ?
C6H C5H C4H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
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
Re N1 1.700(11) . ?
Re O2 1.984(7) . ?
Re O1 1.996(7) . ?
Re N2 2.293(9) . ?
Re P2 2.423(3) . ?
Re P1 2.448(3) . ?
P1 C1B 1.806(13) . ?
P1 C1 1.812(13) . ?
P1 C1A 1.821(12) . ?
P2 C4 1.803(14) . ?
P2 C1C 1.831(15) . ?
P2 C1D 1.843(14) . ?
O2 C12 1.381(14) . ?
O1 C11 1.439(13) . ?
N1 C5 1.433(16) . ?
N2 C3 1.476(14) . ?
N2 C2 1.510(14) . ?
C1 C2 1.553(16) . ?
C3 C4 1.475(17) . ?
C5 C6 1.368(17) . ?
C5 C10 1.376(18) . ?
C6 C7 1.373(19) . ?
C7 C8 1.39(2) . ?
C8 C9 1.38(2) . ?
C9 C10 1.38(2) . ?
C12 C11 1.533(17) . ?
C1A C2A 1.338(17) . ?
C1A C6A 1.443(18) . ?
C2A C3A 1.385(16) . ?
C3A C4A 1.32(2) . ?
C4A C5A 1.38(2) . ?
C5A C6A 1.394(19) . ?
C1B C2B 1.381(17) . ?
C1B C6B 1.384(18) . ?
C2B C3B 1.418(19) . ?
C3B C4B 1.31(2) . ?
C4B C5B 1.38(2) . ?
C5B C6B 1.42(2) . ?
C1C C6C 1.41(2) . ?
C1C C2C 1.43(2) . ?
C2C C3C 1.39(2) . ?
C3C C4C 1.32(5) . ?
C4C C5C 1.48(4) . ?
C5C C6C 1.43(2) . ?
C1D C2D 1.352(17) . ?
C1D C6D 1.439(16) . ?
C2D C3D 1.351(18) . ?
C3D C4D 1.39(2) . ?
C4D C5D 1.36(2) . ?
C5D C6D 1.375(18) . ?
Re' N1' 1.736(8) . ?
Re' O1' 1.983(9) . ?
Re' O2' 1.984(9) . ?
Re' N2' 2.304(9) . ?
Re' P2' 2.410(4) . ?
Re' P1' 2.421(4) . ?
P1' C1' 1.810(14) . ?
P1' C1E 1.812(14) . ?
P1' C1F 1.847(15) . ?
P2' C4' 1.775(15) . ?
P2' C1G 1.812(14) . ?
P2' C1H 1.884(11) . ?
O2' C12' 1.402(19) . ?
O1' C11' 1.36(2) . ?
N1' C5' 1.338(14) . ?
N2' C2' 1.449(19) . ?
N2' C3' 1.46(2) . ?
C1' C2' 1.30(2) . ?
C3' C4' 1.36(2) . ?
C5' C6' 1.3900 . ?
C5' C10' 1.3900 . ?
C6' C7' 1.3900 . ?
C7' C8' 1.3900 . ?
C8' C9' 1.3900 . ?
C9' C10' 1.3900 . ?
C12' C11' 1.39(3) . ?
C1E C2E 1.304(18) . ?
C1E C6E 1.36(2) . ?
C2E C3E 1.44(2) . ?
C3E C4E 1.34(2) . ?
C4E C5E 1.34(3) . ?
C5E C6E 1.33(2) . ?
C1F C6F 1.35(2) . ?
C1F C2F 1.42(3) . ?
C2F C3F 1.43(3) . ?
C3F C4F 1.45(5) . ?
C4F C5F 1.26(4) . ?
C5F C6F 1.36(2) . ?
C1G C6G 1.336(17) . ?
C1G C2G 1.393(18) . ?
C2G C3G 1.41(2) . ?
C3G C4G 1.309(19) . ?
C4G C5G 1.41(2) . ?
C5G C6G 1.371(19) . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C2H C3H 1.3900 . ?
C3H C4H 1.3900 . ?
C4H C5H 1.3900 . ?
C5H C6H 1.3900 . ?
