#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/77/4317737.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_4317737
loop_
_publ_author_name
'Franck Mévellec'
'Nicolas Lepareur'
'Alain Roucoux'
'Nicolas Noiret'
'Henri Patin'
'Giuliano Bandoli'
'Marina Porchia'
'Francesco Tisato'
_publ_section_title
;
 Chelated Hydrazido(3-)rhenium(V) Complexes: On the Way to the
 Nitrido-M(V) Core (M = Tc, Re)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1591
_journal_page_last               1597
_journal_paper_doi               10.1021/ic0110979
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C30 H29 N4 O P Re S4'
_chemical_formula_weight         806.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.33(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.916(3)
_cell_length_b                   10.236(4)
_cell_length_c                   29.463(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      8.1
_cell_volume                     6303(3)
_computing_cell_refinement       'CAD-4 software Ver.5.Enraf-Nonius,Delft, 1989'
_computing_data_collection       'CAD-4 software Ver.5.Enraf-Nonius,Delft, 1989'
_computing_data_reduction        'CAD-4 software Ver.5.Enraf-Nonius,Delft, 1989'
_computing_molecular_graphics    'SHELXTL NT Ver.5.10, Bruker, 1999'
_computing_publication_material  'SHELXTL NT Ver.5.10, Bruker, 1999'
_computing_structure_refinement  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL NT Ver.5.10, Bruker, 1999'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14094
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.203
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.000000(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         13717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          1.852
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0367P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                8713
_reflns_number_total             13717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0110979_1.cif
_cod_data_source_block           renio_compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4317737
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.855185(11) -0.33201(2) 0.081497(8) 0.03374(7) Uani 1 1 d . . .
Re2 Re 1.069304(11) -0.57803(2) 0.355822(7) 0.03071(7) Uani 1 1 d . . .
S1 S 0.95879(8) -0.41538(19) 0.09626(6) 0.0501(4) Uani 1 1 d . . .
S2 S 1.00333(10) -0.6788(2) 0.07182(8) 0.0710(6) Uani 1 1 d . . .
S3 S 0.73717(7) -0.28948(17) 0.06414(5) 0.0411(4) Uani 1 1 d . . .
S4 S 0.63216(8) -0.4298(2) 0.11450(7) 0.0626(5) Uani 1 1 d . . .
S31 S 0.97144(7) -0.46887(17) 0.36269(6) 0.0460(4) Uani 1 1 d . . .
S32 S 0.95116(9) -0.22955(19) 0.41447(6) 0.0565(5) Uani 1 1 d . . .
S33 S 1.18382(7) -0.65743(16) 0.35036(5) 0.0376(3) Uani 1 1 d . . .
S34 S 1.28052(9) -0.5131(2) 0.29383(7) 0.0684(6) Uani 1 1 d . . .
P1 P 0.87127(7) -0.14738(16) 0.13163(5) 0.0333(3) Uani 1 1 d . . .
P31 P 1.03997(7) -0.69898(15) 0.28730(5) 0.0333(4) Uani 1 1 d . . .
O1 O 0.86471(18) -0.1961(4) 0.03335(13) 0.0419(10) Uani 1 1 d . . .
O31 O 1.05911(18) -0.7453(4) 0.38952(12) 0.0379(9) Uani 1 1 d . . .
N1 N 0.8648(2) -0.4551(5) 0.02457(16) 0.0402(12) Uani 1 1 d . . .
N2 N 0.9041(3) -0.5668(5) 0.03075(18) 0.0483(14) Uani 1 1 d . . .
H2A H 0.8989 -0.6369 0.0149 0.058 Uiso 1 1 calc R . .
N3 N 0.8121(2) -0.4306(5) 0.11867(15) 0.0396(12) Uani 1 1 d . . .
N4 N 0.7542(2) -0.4624(5) 0.13007(17) 0.0452(13) Uani 1 1 d . . .
N31 N 1.0802(2) -0.5063(5) 0.42257(15) 0.0355(11) Uani 1 1 d . . .
N32 N 1.0493(2) -0.3860(5) 0.43235(16) 0.0414(13) Uani 1 1 d . . .
H32A H 1.0630 -0.3322 0.4529 0.050 Uiso 1 1 calc R . .
N33 N 1.1112(2) -0.4573(5) 0.32601(15) 0.0360(12) Uani 1 1 d . . .
N34 N 1.1665(2) -0.4298(5) 0.30884(17) 0.0459(13) Uani 1 1 d . . .
C1 C 0.8287(3) -0.1961(7) -0.0047(2) 0.0452(17) Uani 1 1 d . . .
C2 C 0.8064(3) -0.0756(8) -0.0217(2) 0.0563(18) Uani 1 1 d . . .
H2 H 0.8180 0.0011 -0.0065 0.068 Uiso 1 1 calc R . .
C3 C 0.7681(3) -0.0698(9) -0.0601(3) 0.067(2) Uani 1 1 d . . .
H3 H 0.7536 0.0110 -0.0706 0.080 Uiso 1 1 calc R . .
C4 C 0.7504(4) -0.1805(10) -0.0837(3) 0.075(3) Uani 1 1 d . . .
H4 H 0.7231 -0.1747 -0.1093 0.090 Uiso 1 1 calc R . .
C5 C 0.7732(3) -0.2994(9) -0.0692(2) 0.062(2) Uani 1 1 d . . .
H5 H 0.7625 -0.3741 -0.0859 0.075 Uiso 1 1 calc R . .
C6 C 0.8131(3) -0.3103(7) -0.0289(2) 0.0470(17) Uani 1 1 d . . .
C7 C 0.8428(3) -0.4366(7) -0.0165(2) 0.0490(17) Uani 1 1 d . . .
C8 C 0.8523(4) -0.5385(8) -0.0525(3) 0.077(2) Uani 1 1 d . . .
H8A H 0.8332 -0.5089 -0.0809 0.100 Uiso 1 1 calc R . .
H8B H 0.8324 -0.6187 -0.0438 0.100 Uiso 1 1 calc R . .
H8C H 0.8972 -0.5527 -0.0558 0.100 Uiso 1 1 calc R . .
C9 C 0.9481(3) -0.5543(7) 0.0619(2) 0.0485(17) Uani 1 1 d . . .
C10 C 0.9902(4) -0.7793(9) 0.0223(3) 0.087(3) Uani 1 1 d . . .
H10A H 1.0188 -0.8526 0.0239 0.113 Uiso 1 1 calc R . .
H10B H 0.9979 -0.7290 -0.0044 0.113 Uiso 1 1 calc R . .
H10C H 0.9467 -0.8100 0.0210 0.113 Uiso 1 1 calc R . .
C11 C 0.7114(3) -0.3946(6) 0.1040(2) 0.0414(15) Uani 1 1 d . . .
C12 C 0.5888(3) -0.3214(9) 0.0763(3) 0.079(3) Uani 1 1 d . . .
H12A H 0.5437 -0.3314 0.0801 0.102 Uiso 1 1 calc R . .
H12B H 0.5985 -0.3421 0.0455 0.102 Uiso 1 1 calc R . .
H12C H 0.6010 -0.2327 0.0828 0.102 Uiso 1 1 calc R . .
C13 C 0.8197(3) -0.0075(6) 0.11832(18) 0.0348(13) Uani 1 1 d . . .
C14 C 0.8420(3) 0.1059(6) 0.0994(2) 0.0428(16) Uani 1 1 d . . .
H14 H 0.8850 0.1125 0.0927 0.051 Uiso 1 1 calc R . .
C15 C 0.8011(3) 0.2114(7) 0.0900(2) 0.0537(18) Uani 1 1 d . . .
H15 H 0.8168 0.2878 0.0775 0.064 Uiso 1 1 calc R . .
C16 C 0.7373(3) 0.2013(7) 0.0993(2) 0.0495(17) Uani 1 1 d . . .
H16 H 0.7096 0.2709 0.0932 0.059 Uiso 1 1 calc R . .
C17 C 0.7149(3) 0.0886(7) 0.1176(2) 0.0469(16) Uani 1 1 d . . .
H17 H 0.6718 0.0819 0.1241 0.056 Uiso 1 1 calc R . .
C18 C 0.7555(3) -0.0165(6) 0.1267(2) 0.0424(15) Uani 1 1 d . . .
H18 H 0.7393 -0.0934 0.1386 0.051 Uiso 1 1 calc R . .
C19 C 0.9528(3) -0.0816(6) 0.13049(19) 0.0376(14) Uani 1 1 d . . .
C20 C 0.9872(3) -0.0907(7) 0.0919(2) 0.0504(17) Uani 1 1 d . . .
H20 H 0.9690 -0.1315 0.0663 0.061 Uiso 1 1 calc R . .
C21 C 1.0479(3) -0.0411(8) 0.0904(3) 0.060(2) Uani 1 1 d . . .
H21 H 1.0706 -0.0505 0.0641 0.071 Uiso 1 1 calc R . .
C22 C 1.0756(3) 0.0225(8) 0.1272(3) 0.068(2) Uani 1 1 d . . .
H22 H 1.1165 0.0576 0.1260 0.081 Uiso 1 1 calc R . .
C23 C 1.0414(3) 0.0329(10) 0.1656(3) 0.087(3) Uani 1 1 d . . .
H23 H 1.0594 0.0749 0.1911 0.104 Uiso 1 1 calc R . .
C24 C 0.9807(3) -0.0181(8) 0.1671(2) 0.063(2) Uani 1 1 d . . .
H24 H 0.9581 -0.0093 0.1935 0.076 Uiso 1 1 calc R . .
C25 C 0.8592(3) -0.1771(7) 0.19169(19) 0.0406(14) Uani 1 1 d . . .
C26 C 0.8717(4) -0.2974(7) 0.2105(2) 0.058(2) Uani 1 1 d . . .
H26 H 0.8845 -0.3660 0.1922 0.070 Uiso 1 1 calc R . .
C27 C 0.8652(4) -0.3174(9) 0.2573(3) 0.080(3) Uani 1 1 d . . .
H27 H 0.8743 -0.3989 0.2698 0.097 Uiso 1 1 calc R . .
C28 C 0.8458(4) -0.2181(11) 0.2844(3) 0.078(3) Uani 1 1 d . . .
H28 H 0.8412 -0.2321 0.3153 0.094 Uiso 1 1 calc R . .
C29 C 0.8330(3) -0.0962(9) 0.2656(2) 0.062(2) Uani 1 1 d . . .
H29 H 0.8202 -0.0282 0.2841 0.074 Uiso 1 1 calc R . .
C30 C 0.8392(3) -0.0747(8) 0.2198(2) 0.0489(17) Uani 1 1 d . . .
H30 H 0.8301 0.0072 0.2075 0.059 Uiso 1 1 calc R . .
C31 C 1.1000(3) -0.7850(6) 0.4226(2) 0.0397(15) Uani 1 1 d . . .
C32 C 1.1110(3) -0.9185(7) 0.4268(2) 0.0532(17) Uani 1 1 d . . .
H32 H 1.0897 -0.9758 0.4069 0.064 Uiso 1 1 calc R . .
C33 C 1.1528(4) -0.9676(8) 0.4599(3) 0.064(2) Uani 1 1 d . . .
H33 H 1.1591 -1.0572 0.4627 0.077 Uiso 1 1 calc R . .
C34 C 1.1854(4) -0.8826(9) 0.4889(3) 0.070(2) Uani 1 1 d . . .
H34 H 1.2159 -0.9147 0.5099 0.084 Uiso 1 1 calc R . .
C35 C 1.1730(3) -0.7512(8) 0.4870(2) 0.060(2) Uani 1 1 d . . .
H35 H 1.1939 -0.6958 0.5078 0.072 Uiso 1 1 calc R . .
C36 C 1.1293(3) -0.6977(6) 0.45418(19) 0.0407(15) Uani 1 1 d . . .
C37 C 1.1082(3) -0.5623(6) 0.45785(19) 0.0391(14) Uani 1 1 d . . .
C38 C 1.1143(4) -0.4929(8) 0.5025(2) 0.063(2) Uani 1 1 d . . .
H38A H 1.1372 -0.5472 0.5242 0.082 Uiso 1 1 calc R . .
H38B H 1.0724 -0.4746 0.5131 0.082 Uiso 1 1 calc R . .
H38C H 1.1371 -0.4125 0.4988 0.082 Uiso 1 1 calc R . .
C39 C 0.9992(3) -0.3669(6) 0.4073(2) 0.0391(14) Uani 1 1 d . . .
C40 C 0.9848(4) -0.1601(8) 0.4661(3) 0.071(2) Uani 1 1 d . . .
H40A H 0.9610 -0.0835 0.4738 0.092 Uiso 1 1 calc R . .
H40B H 1.0286 -0.1369 0.4620 0.092 Uiso 1 1 calc R . .
H40C H 0.9827 -0.2229 0.4902 0.092 Uiso 1 1 calc R . .
C41 C 1.2064(3) -0.5297(7) 0.3176(2) 0.0428(15) Uani 1 1 d . . .
C42 C 1.3164(4) -0.6704(9) 0.3023(3) 0.092(3) Uani 1 1 d . . .
H42A H 1.3578 -0.6714 0.2894 0.119 Uiso 1 1 calc R . .
H42B H 1.2897 -0.7359 0.2878 0.119 Uiso 1 1 calc R . .
H42C H 1.3208 -0.6885 0.3342 0.119 Uiso 1 1 calc R . .
C43 C 1.0522(3) -0.8761(6) 0.29249(19) 0.0363(14) Uani 1 1 d . . .
C44 C 1.0003(3) -0.9609(7) 0.2885(2) 0.0545(19) Uani 1 1 d . . .
H44 H 0.9598 -0.9281 0.2811 0.065 Uiso 1 1 calc R . .
C45 C 1.0084(4) -1.0929(8) 0.2956(3) 0.083(3) Uani 1 1 d . . .
H45 H 0.9730 -1.1478 0.2937 0.099 Uiso 1 1 calc R . .
C46 C 1.0675(4) -1.1446(7) 0.3053(3) 0.077(3) Uani 1 1 d . . .
H46 H 1.0725 -1.2342 0.3092 0.092 Uiso 1 1 calc R . .
C47 C 1.1192(4) -1.0628(8) 0.3093(3) 0.065(2) Uani 1 1 d . . .
H47 H 1.1598 -1.0971 0.3156 0.078 Uiso 1 1 calc R . .
C48 C 1.1114(3) -0.9295(7) 0.3038(2) 0.0550(18) Uani 1 1 d . . .
H48 H 1.1467 -0.8748 0.3078 0.066 Uiso 1 1 calc R . .
C49 C 1.0882(3) -0.6392(7) 0.2415(2) 0.0434(16) Uani 1 1 d . . .
C50 C 1.1409(3) -0.7042(8) 0.2257(2) 0.063(2) Uani 1 1 d . . .
H50 H 1.1509 -0.7872 0.2366 0.076 Uiso 1 1 calc R . .
C51 C 1.1789(5) -0.6472(12) 0.1937(3) 0.095(3) Uani 1 1 d . . .
H51 H 1.2152 -0.6899 0.1842 0.114 Uiso 1 1 calc R . .
C52 C 1.1624(6) -0.5270(13) 0.1763(3) 0.109(4) Uani 1 1 d . . .
H52 H 1.1875 -0.4890 0.1546 0.130 Uiso 1 1 calc R . .
C53 C 1.1097(5) -0.4623(10) 0.1904(3) 0.088(3) Uani 1 1 d . . .
H53 H 1.0983 -0.3818 0.1779 0.106 Uiso 1 1 calc R . .
C54 C 1.0731(4) -0.5176(8) 0.2237(2) 0.060(2) Uani 1 1 d . . .
H54 H 1.0382 -0.4722 0.2342 0.072 Uiso 1 1 calc R . .
C55 C 0.9587(3) -0.6880(6) 0.2628(2) 0.0394(15) Uani 1 1 d . . .
C56 C 0.9067(3) -0.6922(7) 0.2908(3) 0.058(2) Uani 1 1 d . . .
H56 H 0.9134 -0.6949 0.3222 0.070 Uiso 1 1 calc R . .
C57 C 0.8449(4) -0.6923(8) 0.2718(3) 0.077(3) Uani 1 1 d . . .
H57 H 0.8101 -0.6967 0.2905 0.093 Uiso 1 1 calc R . .
C58 C 0.8350(4) -0.6858(9) 0.2251(4) 0.088(3) Uani 1 1 d . . .
H58 H 0.7935 -0.6848 0.2125 0.106 Uiso 1 1 calc R . .
C59 C 0.8851(4) -0.6808(9) 0.1976(3) 0.078(3) Uani 1 1 d . . .
H59 H 0.8779 -0.6759 0.1663 0.094 Uiso 1 1 calc R . .
C60 C 0.9468(4) -0.6830(7) 0.2158(2) 0.0578(19) Uani 1 1 d . . .
H60 H 0.9810 -0.6812 0.1966 0.069 Uiso 1 1 calc R . .
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'
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
N3 Re1 O1 154.90(19) . . ?
N3 Re1 N1 102.7(2) . . ?
O1 Re1 N1 80.58(18) . . ?
N3 Re1 S1 99.64(16) . . ?
O1 Re1 S1 105.39(12) . . ?
N1 Re1 S1 79.27(14) . . ?
N3 Re1 P1 97.47(16) . . ?
O1 Re1 P1 82.78(13) . . ?
N1 Re1 P1 159.52(14) . . ?
S1 Re1 P1 93.81(6) . . ?
N3 Re1 S3 72.91(16) . . ?
O1 Re1 S3 82.08(12) . . ?
N1 Re1 S3 93.76(14) . . ?
S1 Re1 S3 168.61(6) . . ?
P1 Re1 S3 95.69(5) . . ?
N33 Re2 O31 155.74(19) . . ?
N33 Re2 N31 100.6(2) . . ?
O31 Re2 N31 81.02(17) . . ?
N33 Re2 S31 99.31(16) . . ?
O31 Re2 S31 104.74(12) . . ?
N31 Re2 S31 79.33(13) . . ?
N33 Re2 P31 93.27(15) . . ?
O31 Re2 P31 87.00(12) . . ?
N31 Re2 P31 166.08(13) . . ?
S31 Re2 P31 97.05(6) . . ?
N33 Re2 S33 72.80(16) . . ?
O31 Re2 S33 82.94(11) . . ?
N31 Re2 S33 96.00(13) . . ?
S31 Re2 S33 170.11(6) . . ?
P31 Re2 S33 89.49(5) . . ?
C9 S1 Re1 95.3(2) . . ?
C9 S2 C10 101.8(4) . . ?
C11 S3 Re1 94.9(2) . . ?
C11 S4 C12 102.8(3) . . ?
C39 S31 Re2 94.8(2) . . ?
C39 S32 C40 102.3(3) . . ?
C41 S33 Re2 94.3(2) . . ?
C41 S34 C42 103.4(4) . . ?
C25 P1 C13 103.6(3) . . ?
C25 P1 C19 104.2(3) . . ?
C13 P1 C19 104.4(3) . . ?
C25 P1 Re1 116.2(2) . . ?
C13 P1 Re1 114.59(18) . . ?
C19 P1 Re1 112.5(2) . . ?
C55 P31 C49 102.8(3) . . ?
C55 P31 C43 102.6(3) . . ?
C49 P31 C43 108.3(3) . . ?
C55 P31 Re2 119.9(2) . . ?
C49 P31 Re2 108.5(2) . . ?
C43 P31 Re2 113.89(19) . . ?
C1 O1 Re1 122.0(4) . . ?
C31 O31 Re2 123.2(4) . . ?
C7 N1 N2 114.9(5) . . ?
C7 N1 Re1 128.0(5) . . ?
N2 N1 Re1 116.9(4) . . ?
C9 N2 N1 114.1(5) . . ?
C9 N2 H2A 122.9 . . ?
N1 N2 H2A 122.9 . . ?
N4 N3 Re1 143.3(4) . . ?
N3 N4 C11 109.0(5) . . ?
C37 N31 N32 114.2(5) . . ?
C37 N31 Re2 128.3(4) . . ?
N32 N31 Re2 117.3(3) . . ?
C39 N32 N31 112.6(5) . . ?
C39 N32 H32A 123.7 . . ?
N31 N32 H32A 123.7 . . ?
N34 N33 Re2 143.5(4) . . ?
N33 N34 C41 108.3(5) . . ?
O1 C1 C6 122.9(6) . . ?
O1 C1 C2 118.1(6) . . ?
C6 C1 C2 119.0(6) . . ?
C3 C2 C1 120.7(8) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 121.5(8) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.8(8) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.4(7) . . ?
C1 C6 C7 121.2(6) . . ?
C5 C6 C7 120.0(7) . . ?
N1 C7 C6 119.4(6) . . ?
N1 C7 C8 120.5(7) . . ?
C6 C7 C8 120.0(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 S2 120.1(5) . . ?
N2 C9 S1 124.5(5) . . ?
S2 C9 S1 115.4(4) . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 S3 119.9(5) . . ?
N4 C11 S4 114.1(5) . . ?
S3 C11 S4 126.0(4) . . ?
S4 C12 H12A 109.5 . . ?
S4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.5(6) . . ?
C14 C13 P1 122.8(4) . . ?
C18 C13 P1 118.7(5) . . ?
C13 C14 C15 121.1(6) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 119.5(6) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.9(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 120.4(6) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C24 C19 C20 117.7(6) . . ?
C24 C19 P1 121.7(5) . . ?
C20 C19 P1 120.6(5) . . ?
C21 C20 C19 121.3(6) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 120.7(7) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 118.3(7) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 120.7(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 121.3(7) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C30 119.2(6) . . ?
C26 C25 P1 120.7(5) . . ?
C30 C25 P1 120.1(5) . . ?
C25 C26 C27 120.2(7) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.7(8) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.4(7) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.8(8) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 119.8(7) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
O31 C31 C32 117.7(6) . . ?
O31 C31 C36 122.4(6) . . ?
C32 C31 C36 119.8(6) . . ?
C33 C32 C31 121.3(7) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 119.5(7) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 120.4(7) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 121.6(7) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 117.2(6) . . ?
C35 C36 C37 120.4(6) . . ?
C31 C36 C37 121.7(5) . . ?
N31 C37 C36 119.0(5) . . ?
N31 C37 C38 120.8(6) . . ?
C36 C37 C38 120.0(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N32 C39 S32 121.2(5) . . ?
N32 C39 S31 125.6(5) . . ?
S32 C39 S31 113.2(3) . . ?
S32 C40 H40A 109.5 . . ?
S32 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S32 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N34 C41 S33 120.7(5) . . ?
N34 C41 S34 114.1(5) . . ?
S33 C41 S34 125.3(4) . . ?
S34 C42 H42A 109.5 . . ?
S34 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S34 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 117.5(6) . . ?
C48 C43 P31 122.1(5) . . ?
C44 C43 P31 120.2(5) . . ?
C45 C44 C43 120.6(7) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 121.2(7) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 119.1(7) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C46 C47 C48 120.3(7) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 121.3(7) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C54 C49 C50 118.5(7) . . ?
C54 C49 P31 117.3(5) . . ?
C50 C49 P31 124.0(6) . . ?
C49 C50 C51 120.9(8) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C52 C51 C50 119.3(10) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C53 C52 C51 121.0(9) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 119.5(10) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C49 C54 C53 120.8(8) . . ?
C49 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C56 C55 C60 118.4(6) . . ?
C56 C55 P31 120.2(5) . . ?
C60 C55 P31 121.3(5) . . ?
C57 C56 C55 120.0(7) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 119.9(8) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C59 C58 C57 120.6(8) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 120.2(8) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C55 120.8(7) . . ?
C59 C60 H60 119.6 . . ?
C55 C60 H60 119.6 . . ?
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 N3 1.764(5) . ?
Re1 O1 2.002(4) . ?
Re1 N1 2.114(5) . ?
Re1 S1 2.3531(16) . ?
Re1 P1 2.4137(17) . ?
Re1 S3 2.5380(16) . ?
Re2 N33 1.769(5) . ?
Re2 O31 1.995(4) . ?
Re2 N31 2.103(5) . ?
Re2 S31 2.3480(16) . ?
Re2 P31 2.4258(16) . ?
Re2 S33 2.5407(15) . ?
S1 C9 1.755(7) . ?
S2 C9 1.736(7) . ?
S2 C10 1.798(8) . ?
S3 C11 1.697(6) . ?
S4 C11 1.736(6) . ?
S4 C12 1.800(8) . ?
S31 C39 1.759(6) . ?
S32 C39 1.746(6) . ?
S32 C40 1.797(7) . ?
S33 C41 1.703(7) . ?
S34 C41 1.734(6) . ?
S34 C42 1.790(9) . ?
P1 C25 1.824(6) . ?
P1 C13 1.825(6) . ?
P1 C19 1.835(6) . ?
P31 C55 1.823(6) . ?
P31 C49 1.824(6) . ?
P31 C43 1.836(6) . ?
O1 C1 1.325(7) . ?
O31 C31 1.333(7) . ?
N1 C7 1.292(7) . ?
N1 N2 1.416(7) . ?
N2 C9 1.279(8) . ?
N2 H2A 0.8600 . ?
N3 N4 1.311(6) . ?
N4 C11 1.348(8) . ?
N31 C37 1.305(7) . ?
N31 N32 1.426(6) . ?
N32 C39 1.272(7) . ?
N32 H32A 0.8600 . ?
N33 N34 1.312(6) . ?
N34 C41 1.339(8) . ?
C1 C6 1.401(9) . ?
C1 C2 1.404(9) . ?
C2 C3 1.361(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.428(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.474(9) . ?
C7 C8 1.505(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.378(8) . ?
C13 C18 1.378(8) . ?
C14 C15 1.398(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.369(8) . ?
C19 C20 1.373(8) . ?
C20 C21 1.370(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.371(9) . ?
C25 C30 1.410(9) . ?
C26 C27 1.405(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.390(9) . ?
C31 C36 1.413(8) . ?
C32 C33 1.379(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.414(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.460(9) . ?
C37 C38 1.495(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C48 1.382(8) . ?
C43 C44 1.390(9) . ?
C44 C45 1.377(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.364(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.369(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(10) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.382(9) . ?
C49 C50 1.384(9) . ?
C50 C51 1.385(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.371(14) . ?
C51 H51 0.9300 . ?
C52 C53 1.365(14) . ?
C52 H52 0.9300 . ?
C53 C54 1.387(10) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.391(9) . ?
C55 C60 1.398(9) . ?
C56 C57 1.388(10) . ?
C56 H56 0.9300 . ?
C57 C58 1.386(12) . ?
C57 H57 0.9300 . ?
C58 C59 1.351(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.377(9) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
