Supplementary Information (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Kapturkiewicz, Andrzej'
'Anulewicz-Ostrowska, Romana'
'Czerwieniec, Rafal'
'Nowacki, Jacek'

_publ_contact_author_name     	'Dr Andrzej Kapturkiewicz'  
_publ_contact_author_address 
;
Institute of Physical Chemistry
Kasprzaka 44/52
Warsaw
01-224
POLAND
;

_publ_contact_author_email       'AKAPTUR@ICHF.EDU.PL'

_publ_section_title		
;
Re(I)(tricarbonyl)+ complexes with the N"xOf{ bidentate ligands.
;

data_Re(CO)3(BIP)pyr
_database_code_CSD  184541
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C23 H18 Cl2 N3 O4 Re' 
_chemical_formula_weight          657.50 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'Re'  'Re'  -1.0185   7.2310 
'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' 

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/c

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, y+1/2, -z+1/2' 
'-x, -y, -z' 
'x, -y-1/2, z-1/2' 

_cell_length_a                    14.878(3) 
_cell_length_b                    15.228(3) 
_cell_length_c                    11.207(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  107.96(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2415.4(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.1
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.808 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1272 
_exptl_absorpt_coefficient_mu     5.286 
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   0.465
_exptl_absorpt_correction_T_max   0.713

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        ? 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             14280 
_diffrn_reflns_av_R_equivalents   0.0901 
_diffrn_reflns_av_sigmaI/netI     0.0883 
_diffrn_reflns_limit_h_min        -19 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          3.17 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              3142 
_reflns_number_observed           2176 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'KUMA CCD'
_computing_cell_refinement        'KUMA CCD RED'
_computing_data_reduction         'KUMA CCD RED'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 6 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          3136 
_refine_ls_number_parameters      316 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0828 
_refine_ls_R_factor_obs           0.0461 
_refine_ls_wR_factor_all          0.0915 
_refine_ls_wR_factor_obs          0.0795 
_refine_ls_goodness_of_fit_all    0.958 
_refine_ls_goodness_of_fit_obs    1.022 
_refine_ls_restrained_S_all       0.957 
_refine_ls_restrained_S_obs       1.022 
_refine_ls_shift/esd_max          0.380 
_refine_ls_shift/esd_mean         0.008 

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 
Re Re 0.31166(3) 0.51148(3) 0.25056(4) 0.0487(2) Uani 1 d . . 
C1 C 0.3012(7) 0.4355(7) -0.0089(9) 0.046(3) Uani 1 d . . 
N1 N 0.3254(6) 0.4489(5) -0.1177(7) 0.042(2) Uani 1 d . . 
C2 C 0.3758(7) 0.5253(7) -0.1032(9) 0.044(3) Uani 1 d . . 
C3 C 0.4168(8) 0.5682(8) -0.1835(11) 0.057(3) Uani 1 d . . 
H3 H 0.4136(8) 0.5454(8) -0.2617(11) 0.181(76) Uiso 1 calc R . 
C4 C 0.4687(8) 0.6799(8) -0.0261(11) 0.061(4) Uani 1 d . . 
H4 H 0.5004(8) 0.7327(8) -0.0016(11) 0.065(36) Uiso 1 calc R . 
C5 C 0.4623(8) 0.6456(9) -0.1406(12) 0.064(3) Uani 1 d . . 
H5 H 0.4900(8) 0.6761(9) -0.1921(12) 0.062(34) Uiso 1 calc R . 
C6 C 0.4286(7) 0.6374(7) 0.0549(10) 0.049(3) Uani 1 d . . 
H6 H 0.4323(7) 0.6606(7) 0.1330(10) 0.051(31) Uiso 1 calc R . 
C7 C 0.3831(7) 0.5588(7) 0.0137(9) 0.044(3) Uani 1 d . . 
N2 N 0.3343(5) 0.5023(5) 0.0704(7) 0.041(2) Uani 1 d . . 
C8 C 0.2930(11) 0.3993(9) -0.2363(11) 0.070(4) Uani 1 d . . 
H81 H 0.2592(11) 0.3479(9) -0.2245(11) 0.165(74) Uiso 1 calc R . 
H82 H 0.3466(11) 0.3820(9) -0.2613(11) 0.109(53) Uiso 1 calc R . 
H83 H 0.2520(11) 0.4356(9) -0.3002(11) 0.167(78) Uiso 1 calc R . 
C9 C 0.2444(7) 0.3645(6) 0.0131(9) 0.041(3) Uani 1 d . . 
C10 C 0.2469(9) 0.2809(7) -0.0364(10) 0.056(3) Uani 1 d . . 
H10 H 0.2891(9) 0.2698(7) -0.0809(10) 0.018(23) Uiso 1 calc R . 
C11 C 0.1897(10) 0.2152(8) -0.0217(12) 0.071(4) Uani 1 d . . 
H11 H 0.1935(10) 0.1597(8) -0.0545(12) 0.121(56) Uiso 1 calc R . 
C12 C 0.1263(10) 0.2317(8) 0.0422(12) 0.069(4) Uani 1 d . . 
H12 H 0.0838(10) 0.1885(8) 0.0486(12) 0.051(34) Uiso 1 calc R . 
C13 C 0.1258(9) 0.3113(8) 0.0959(10) 0.061(3) Uani 1 d . . 
H13 H 0.0844(9) 0.3205(8) 0.1420(10) 0.011(22) Uiso 1 calc R . 
C14 C 0.1844(8) 0.3799(7) 0.0852(10) 0.045(3) Uani 1 d . . 
O1 O 0.1815(5) 0.4548(5) 0.1411(6) 0.053(2) Uani 1 d . . 
N3 N 0.2404(6) 0.6374(5) 0.1744(8) 0.045(2) Uani 1 d . . 
C15 C 0.1843(8) 0.6436(8) 0.0603(11) 0.054(3) Uani 1 d . . 
H15 H 0.1729(8) 0.5935(8) 0.0104(11) 0.031(26) Uiso 1 calc R . 
C16 C 0.1407(9) 0.7213(8) 0.0090(14) 0.069(4) Uani 1 d . . 
H16 H 0.1002(9) 0.7231(8) -0.0729(14) 0.128(62) Uiso 1 calc R . 
C17 C 0.1584(10) 0.7946(9) 0.0810(15) 0.073(4) Uani 1 d . . 
H17 H 0.1308(10) 0.8480(9) 0.0495(15) 0.115(53) Uiso 1 calc R . 
C18 C 0.2176(9) 0.7884(9) 0.2004(15) 0.077(4) Uani 1 d . . 
H18 H 0.2311(9) 0.8383(9) 0.2505(15) 0.059(34) Uiso 1 calc R . 
C19 C 0.2574(9) 0.7102(8) 0.2476(13) 0.061(3) Uani 1 d . . 
H19 H 0.2963(9) 0.7068(8) 0.3302(13) 0.084(46) Uiso 1 calc R . 
C20 C 0.2793(9) 0.5217(7) 0.4030(10) 0.067(4) Uani 1 d . . 
O2 O 0.2613(7) 0.5276(6) 0.4943(8) 0.100(3) Uani 1 d . . 
C21 C 0.3670(8) 0.3999(8) 0.3049(9) 0.053(3) Uani 1 d . . 
O3 O 0.4010(7) 0.3331(5) 0.3375(8) 0.080(3) Uani 1 d . . 
C22 C 0.4261(10) 0.5629(9) 0.3330(11) 0.068(4) Uani 1 d . . 
O4 O 0.5034(7) 0.5921(6) 0.3851(8) 0.085(3) Uani 1 d . . 
Cl1 Cl 0.0141(4) 0.6321(3) 0.2504(5) 0.140(2) Uani 1 d . . 
Cl2 Cl -0.0535(5) 0.4588(4) 0.2617(6) 0.187(2) Uani 1 d . . 
C99 C -0.0002(20) 0.5312(10) 0.1849(23) 0.146(8) Uani 1 d . . 
H991 H 0.0611(20) 0.5082(10) 0.1869(23) 0.549(246) Uiso 1 calc R . 
H992 H -0.0386(20) 0.5358(10) 0.0978(23) 0.430(244) Uiso 1 calc R . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Re 0.0603(3) 0.0511(3) 0.0350(2) -0.0008(3) 0.0153(2) 0.0049(3) 
C1 0.046(8) 0.056(8) 0.035(6) 0.002(6) 0.011(6) 0.015(6) 
N1 0.044(6) 0.044(5) 0.040(5) -0.001(4) 0.014(5) 0.001(5) 
C2 0.045(7) 0.055(7) 0.039(6) 0.007(6) 0.021(6) 0.002(6) 
C3 0.069(9) 0.058(8) 0.048(7) 0.004(7) 0.025(7) 0.003(7) 
C4 0.062(10) 0.054(9) 0.068(9) 0.008(7) 0.023(8) -0.013(7) 
C5 0.064(9) 0.074(9) 0.063(9) 0.021(8) 0.035(8) 0.001(7) 
C6 0.053(8) 0.045(7) 0.047(7) -0.009(6) 0.013(6) -0.004(6) 
C7 0.038(7) 0.056(7) 0.033(6) 0.006(6) 0.002(6) 0.009(6) 
N2 0.040(5) 0.044(5) 0.036(4) -0.002(5) 0.008(4) -0.004(5) 
C8 0.104(12) 0.069(9) 0.040(7) -0.025(7) 0.029(8) -0.013(9) 
C9 0.048(8) 0.031(6) 0.044(6) -0.004(5) 0.016(6) -0.006(5) 
C10 0.064(9) 0.048(8) 0.068(8) -0.011(7) 0.038(8) -0.005(7) 
C11 0.084(12) 0.040(8) 0.085(10) 0.000(7) 0.021(9) 0.006(8) 
C12 0.076(11) 0.044(9) 0.083(10) 0.008(7) 0.018(9) -0.003(8) 
C13 0.063(9) 0.067(9) 0.057(8) 0.001(7) 0.027(8) -0.005(7) 
C14 0.043(8) 0.046(7) 0.049(7) 0.006(6) 0.019(6) 0.005(6) 
O1 0.056(5) 0.051(5) 0.059(5) -0.015(4) 0.030(4) -0.010(4) 
N3 0.045(6) 0.043(6) 0.050(6) 0.000(5) 0.021(5) -0.006(5) 
C15 0.058(9) 0.054(8) 0.046(7) -0.009(7) 0.012(7) 0.001(7) 
C16 0.069(10) 0.051(9) 0.079(11) 0.016(8) 0.010(9) 0.008(7) 
C17 0.072(11) 0.053(10) 0.105(12) 0.012(9) 0.040(10) 0.015(8) 
C18 0.064(10) 0.052(9) 0.104(12) -0.025(9) 0.009(9) -0.004(8) 
C19 0.051(9) 0.054(9) 0.074(10) -0.006(7) 0.013(8) 0.003(7) 
C20 0.119(11) 0.042(7) 0.042(7) -0.002(6) 0.027(7) 0.017(7) 
O2 0.164(10) 0.103(7) 0.051(5) 0.004(5) 0.060(6) 0.030(6) 
C21 0.064(9) 0.069(9) 0.032(6) -0.005(6) 0.023(6) -0.006(7) 
O3 0.110(8) 0.053(5) 0.075(6) 0.020(5) 0.027(6) 0.025(5) 
C22 0.085(11) 0.079(10) 0.048(8) 0.031(7) 0.031(8) 0.018(8) 
O4 0.075(7) 0.092(7) 0.075(6) -0.017(5) 0.005(6) -0.006(6) 
Cl1 0.167(5) 0.122(4) 0.149(4) -0.041(3) 0.076(4) -0.017(3) 
Cl2 0.221(6) 0.177(5) 0.202(5) -0.001(5) 0.120(5) -0.067(5) 
C99 0.240(21) 0.085(12) 0.184(19) -0.051(11) 0.171(18) -0.064(12) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

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 C22 1.84(2) . ? 
Re C21 1.905(13) . ? 
Re C20 1.919(12) . ? 
Re O1 2.130(7) . ? 
Re N2 2.151(7) . ? 
Re N3 2.230(8) . ? 
C1 N2 1.342(11) . ? 
C1 N1 1.388(12) . ? 
C1 C9 1.440(14) . ? 
N1 C2 1.366(12) . ? 
N1 C8 1.475(12) . ? 
C2 C7 1.379(12) . ? 
C2 C3 1.395(13) . ? 
C3 C5 1.371(15) . ? 
C3 H3 0.93 . ? 
C4 C5 1.361(14) . ? 
C4 C6 1.390(13) . ? 
C4 H4 0.93 . ? 
C5 H5 0.93 . ? 
C6 C7 1.383(13) . ? 
C6 H6 0.93 . ? 
C7 N2 1.398(12) . ? 
C8 H81 0.96 . ? 
C8 H82 0.96 . ? 
C8 H83 0.96 . ? 
C9 C10 1.394(13) . ? 
C9 C14 1.397(13) . ? 
C10 C11 1.355(15) . ? 
C10 H10 0.93 . ? 
C11 C12 1.37(2) . ? 
C11 H11 0.93 . ? 
C12 C13 1.354(14) . ? 
C12 H12 0.93 . ? 
C13 C14 1.389(14) . ? 
C13 H13 0.93 . ? 
C14 O1 1.308(11) . ? 
N3 C15 1.297(12) . ? 
N3 C19 1.356(13) . ? 
C15 C16 1.387(14) . ? 
C15 H15 0.93 . ? 
C16 C17 1.36(2) . ? 
C16 H16 0.93 . ? 
C17 C18 1.36(2) . ? 
C17 H17 0.93 . ? 
C18 C19 1.362(15) . ? 
C18 H18 0.93 . ? 
C19 H19 0.93 . ? 
C20 O2 1.139(12) . ? 
C21 O3 1.145(12) . ? 
C22 O4 1.203(14) . ? 
Cl1 C99 1.688(14) . ? 
Cl2 C99 1.734(14) . ? 
C99 H991 0.97 . ? 
C99 H992 0.97 . ? 

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 
C22 Re C21 88.7(5) . . ? 
C22 Re C20 88.0(5) . . ? 
C21 Re C20 89.4(4) . . ? 
C22 Re O1 175.3(4) . . ? 
C21 Re O1 92.8(4) . . ? 
C20 Re O1 96.5(4) . . ? 
C22 Re N2 96.3(4) . . ? 
C21 Re N2 93.7(4) . . ? 
C20 Re N2 174.7(4) . . ? 
O1 Re N2 79.1(3) . . ? 
C22 Re N3 94.8(4) . . ? 
C21 Re N3 175.9(4) . . ? 
C20 Re N3 92.9(4) . . ? 
O1 Re N3 83.5(3) . . ? 
N2 Re N3 83.7(3) . . ? 
N2 C1 N1 109.2(9) . . ? 
N2 C1 C9 124.8(9) . . ? 
N1 C1 C9 125.9(10) . . ? 
C2 N1 C1 107.6(8) . . ? 
C2 N1 C8 124.0(9) . . ? 
C1 N1 C8 127.9(10) . . ? 
N1 C2 C7 107.9(9) . . ? 
N1 C2 C3 130.9(10) . . ? 
C7 C2 C3 121.2(11) . . ? 
C5 C3 C2 116.3(11) . . ? 
C5 C3 H3 121.8(7) . . ? 
C2 C3 H3 121.8(7) . . ? 
C5 C4 C6 121.2(12) . . ? 
C5 C4 H4 119.4(8) . . ? 
C6 C4 H4 119.4(7) . . ? 
C4 C5 C3 123.0(12) . . ? 
C4 C5 H5 118.5(8) . . ? 
C3 C5 H5 118.5(7) . . ? 
C7 C6 C4 116.8(11) . . ? 
C7 C6 H6 121.6(7) . . ? 
C4 C6 H6 121.6(7) . . ? 
C2 C7 C6 121.6(11) . . ? 
C2 C7 N2 107.8(9) . . ? 
C6 C7 N2 130.5(10) . . ? 
C1 N2 C7 107.5(8) . . ? 
C1 N2 Re 122.7(7) . . ? 
C7 N2 Re 129.8(7) . . ? 
N1 C8 H81 109.5(6) . . ? 
N1 C8 H82 109.5(7) . . ? 
H81 C8 H82 109.5 . . ? 
N1 C8 H83 109.5(7) . . ? 
H81 C8 H83 109.5 . . ? 
H82 C8 H83 109.5 . . ? 
C10 C9 C14 118.9(10) . . ? 
C10 C9 C1 121.9(10) . . ? 
C14 C9 C1 119.2(9) . . ? 
C11 C10 C9 122.1(12) . . ? 
C11 C10 H10 118.9(8) . . ? 
C9 C10 H10 118.9(7) . . ? 
C10 C11 C12 119.1(13) . . ? 
C10 C11 H11 120.5(8) . . ? 
C12 C11 H11 120.5(8) . . ? 
C13 C12 C11 119.6(13) . . ? 
C13 C12 H12 120.2(9) . . ? 
C11 C12 H12 120.2(8) . . ? 
C12 C13 C14 123.1(13) . . ? 
C12 C13 H13 118.5(9) . . ? 
C14 C13 H13 118.5(7) . . ? 
O1 C14 C13 120.0(11) . . ? 
O1 C14 C9 123.0(10) . . ? 
C13 C14 C9 117.0(11) . . ? 
C14 O1 Re 118.1(7) . . ? 
C15 N3 C19 118.7(10) . . ? 
C15 N3 Re 121.7(8) . . ? 
C19 N3 Re 119.6(8) . . ? 
N3 C15 C16 123.2(12) . . ? 
N3 C15 H15 118.4(7) . . ? 
C16 C15 H15 118.4(8) . . ? 
C17 C16 C15 118.4(13) . . ? 
C17 C16 H16 120.8(9) . . ? 
C15 C16 H16 120.8(8) . . ? 
C16 C17 C18 118.5(13) . . ? 
C16 C17 H17 120.8(9) . . ? 
C18 C17 H17 120.8(8) . . ? 
C17 C18 C19 121.0(13) . . ? 
C17 C18 H18 119.5(8) . . ? 
C19 C18 H18 119.5(8) . . ? 
N3 C19 C18 120.1(12) . . ? 
N3 C19 H19 119.9(7) . . ? 
C18 C19 H19 119.9(8) . . ? 
O2 C20 Re 179.2(12) . . ? 
O3 C21 Re 179.4(11) . . ? 
O4 C22 Re 176.1(12) . . ? 
Cl1 C99 Cl2 112.2(9) . . ? 
Cl1 C99 H991 109.3(9) . . ? 
Cl2 C99 H991 109.3(9) . . ? 
Cl1 C99 H992 109.1(10) . . ? 
Cl2 C99 H992 109.0(10) . . ? 
H991 C99 H992 107.9 . . ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
N2 C1 N1 C2 1.0(10) . . . . ? 
C9 C1 N1 C2 177.2(10) . . . . ? 
N2 C1 N1 C8 -170.8(10) . . . . ? 
C9 C1 N1 C8 5.4(17) . . . . ? 
C1 N1 C2 C7 0.2(10) . . . . ? 
C8 N1 C2 C7 172.4(10) . . . . ? 
C1 N1 C2 C3 179.6(11) . . . . ? 
C8 N1 C2 C3 -8.1(17) . . . . ? 
N1 C2 C3 C5 179.1(10) . . . . ? 
C7 C2 C3 C5 -1.5(16) . . . . ? 
C6 C4 C5 C3 0.0(19) . . . . ? 
C2 C3 C5 C4 0.5(17) . . . . ? 
C5 C4 C6 C7 0.5(16) . . . . ? 
N1 C2 C7 C6 -178.4(9) . . . . ? 
C3 C2 C7 C6 2.0(16) . . . . ? 
N1 C2 C7 N2 -1.2(11) . . . . ? 
C3 C2 C7 N2 179.3(9) . . . . ? 
C4 C6 C7 C2 -1.5(15) . . . . ? 
C4 C6 C7 N2 -178.0(10) . . . . ? 
N1 C1 N2 C7 -1.7(11) . . . . ? 
C9 C1 N2 C7 -177.9(9) . . . . ? 
N1 C1 N2 Re 178.8(6) . . . . ? 
C9 C1 N2 Re 2.5(13) . . . . ? 
C2 C7 N2 C1 1.8(11) . . . . ? 
C6 C7 N2 C1 178.7(10) . . . . ? 
C2 C7 N2 Re -178.7(6) . . . . ? 
C6 C7 N2 Re -1.8(15) . . . . ? 
C22 Re N2 C1 145.4(8) . . . . ? 
C21 Re N2 C1 56.3(8) . . . . ? 
C20 Re N2 C1 -70.0(42) . . . . ? 
O1 Re N2 C1 -35.8(7) . . . . ? 
N3 Re N2 C1 -120.4(8) . . . . ? 
C22 Re N2 C7 -34.0(9) . . . . ? 
C21 Re N2 C7 -123.1(8) . . . . ? 
C20 Re N2 C7 110.6(40) . . . . ? 
O1 Re N2 C7 144.7(8) . . . . ? 
N3 Re N2 C7 60.1(8) . . . . ? 
N2 C1 C9 C10 -150.4(10) . . . . ? 
N1 C1 C9 C10 34.0(16) . . . . ? 
N2 C1 C9 C14 30.2(15) . . . . ? 
N1 C1 C9 C14 -145.4(10) . . . . ? 
C14 C9 C10 C11 3.1(17) . . . . ? 
C1 C9 C10 C11 -176.3(11) . . . . ? 
C9 C10 C11 C12 1.0(19) . . . . ? 
C10 C11 C12 C13 -4.0(20) . . . . ? 
C11 C12 C13 C14 2.9(19) . . . . ? 
C12 C13 C14 O1 -178.9(10) . . . . ? 
C12 C13 C14 C9 1.2(17) . . . . ? 
C10 C9 C14 O1 176.0(10) . . . . ? 
C1 C9 C14 O1 -4.6(15) . . . . ? 
C10 C9 C14 C13 -4.2(15) . . . . ? 
C1 C9 C14 C13 175.3(9) . . . . ? 
C13 C14 O1 Re 131.2(9) . . . . ? 
C9 C14 O1 Re -49.0(12) . . . . ? 
C22 Re O1 C14 73.4(52) . . . . ? 
C21 Re O1 C14 -34.9(7) . . . . ? 
C20 Re O1 C14 -124.7(7) . . . . ? 
N2 Re O1 C14 58.3(7) . . . . ? 
N3 Re O1 C14 143.1(7) . . . . ? 
C22 Re N3 C15 138.3(9) . . . . ? 
C21 Re N3 C15 -9.1(56) . . . . ? 
C20 Re N3 C15 -133.4(9) . . . . ? 
O1 Re N3 C15 -37.3(8) . . . . ? 
N2 Re N3 C15 42.5(8) . . . . ? 
C22 Re N3 C19 -40.0(8) . . . . ? 
C21 Re N3 C19 172.6(51) . . . . ? 
C20 Re N3 C19 48.2(9) . . . . ? 
O1 Re N3 C19 144.4(8) . . . . ? 
N2 Re N3 C19 -135.9(8) . . . . ? 
C19 N3 C15 C16 0.0(17) . . . . ? 
Re N3 C15 C16 -178.4(9) . . . . ? 
N3 C15 C16 C17 1.0(19) . . . . ? 
C15 C16 C17 C18 -0.5(19) . . . . ? 
C16 C17 C18 C19 -0.9(21) . . . . ? 
C15 N3 C19 C18 -1.3(16) . . . . ? 
Re N3 C19 C18 177.0(9) . . . . ? 
C17 C18 C19 N3 1.8(20) . . . . ? 
C22 Re C20 O2 -34.6(690) . . . . ? 
C21 Re C20 O2 54.1(690) . . . . ? 
O1 Re C20 O2 146.8(690) . . . . ? 
N2 Re C20 O2 -179.5(1000) . . . . ? 
N3 Re C20 O2 -129.3(690) . . . . ? 
C22 Re C21 O3 -34.9(894) . . . . ? 
C20 Re C21 O3 -122.9(894) . . . . ? 
O1 Re C21 O3 140.6(894) . . . . ? 
N2 Re C21 O3 61.4(894) . . . . ? 
N3 Re C21 O3 112.6(886) . . . . ? 
C21 Re C22 O4 33.9(144) . . . . ? 
C20 Re C22 O4 123.4(144) . . . . ? 
O1 Re C22 O4 -74.6(160) . . . . ? 
N2 Re C22 O4 -59.7(144) . . . . ? 
N3 Re C22 O4 -143.9(144) . . . . ? 

_refine_diff_density_max    0.773 
_refine_diff_density_min   -0.566 
_refine_diff_density_rms    0.125 

data_Re(CO)3(BOP)pyr
_database_code_CSD  184542
_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C21 H13 N2 O5 Re'
_chemical_formula_weight          559.53
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
'Re'  'Re'  -1.0185   7.2310
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            nonoclinic
_symmetry_space_group_name_H-M    P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                    9.517(2)
_cell_length_b                    15.171(3)
_cell_length_c                    13.697(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  104.77(3)
_cell_angle_gamma                 90.00
_cell_volume                      1912.3(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.1
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.944
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1072
_exptl_absorpt_coefficient_mu     6.391
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   0.018
_exptl_absorpt_correction_T_max   0.604

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        ?
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             22729
_diffrn_reflns_av_R_equivalents   0.0817
_diffrn_reflns_av_sigmaI/netI     0.0657
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          3.48
_diffrn_reflns_theta_max          22.50
_reflns_number_total              2497
_reflns_number_observed           2180
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'KUMA CCD'
_computing_cell_refinement        'KUMA CCD RED'
_computing_data_reduction         'KUMA CCD RED'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
Refinement on F^2^ for ALL reflections except for 38 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.1009P)^2^+7.7156P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0187(7)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          2459
_refine_ls_number_parameters      276
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0660
_refine_ls_R_factor_obs           0.0601
_refine_ls_wR_factor_all          0.1732
_refine_ls_wR_factor_obs          0.1577
_refine_ls_goodness_of_fit_all    1.141
_refine_ls_goodness_of_fit_obs    1.142
_refine_ls_restrained_S_all       1.162
_refine_ls_restrained_S_obs       1.141
_refine_ls_shift/esd_max          0.003
_refine_ls_shift/esd_mean         0.001

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 0.81745(5) 0.17613(3) 0.15536(3) 0.0371(4) Uani 1 d . .
O1 O 1.0188(10) 0.1473(7) 0.4763(6) 0.052(2) Uani 1 d . .
C1 C 1.0058(13) 0.1736(6) 0.3797(10) 0.031(3) Uani 1 d . .
C2 C 0.8976(15) 0.0984(8) 0.4740(10) 0.052(3) Uani 1 d . .
C3 C 0.8621(15) 0.0581(9) 0.5550(10) 0.054(3) Uani 1 d . .
H3 H 0.9206(15) 0.0619(9) 0.6206(10) 0.074(46) Uiso 1 calc R .
C4 C 0.7330(19) 0.0117(10) 0.5311(14) 0.070(4) Uani 1 d . .
H4 H 0.7019(19) -0.0144(10) 0.5834(14) 0.072(44) Uiso 1 calc R .
C5 C 0.6464(18) 0.0016(10) 0.4327(12) 0.069(4) Uani 1 d . .
H5 H 0.5639(18) -0.0337(10) 0.4205(12) 0.064(43) Uiso 1 calc R .
C6 C 0.6841(12) 0.0450(11) 0.3518(9) 0.052(4) Uani 1 d . .
H6 H 0.6253(12) 0.0417(11) 0.2863(9) 0.085(51) Uiso 1 calc R .
C7 C 0.8143(14) 0.0932(9) 0.3747(9) 0.049(3) Uani 1 d . .
N1 N 0.8872(11) 0.1412(7) 0.3163(7) 0.041(2) Uani 1 d . .
C8 C 1.1190(13) 0.2239(8) 0.3587(9) 0.046(3) Uani 1 d . .
C9 C 1.1011(13) 0.2708(7) 0.2660(8) 0.038(3) Uani 1 d . .
C10 C 1.2152(18) 0.3226(8) 0.2504(13) 0.054(4) Uani 1 d . .
H10 H 1.2060(18) 0.3551(8) 0.1915(13) 0.140(89) Uiso 1 calc R .
C11 C 1.3447(20) 0.3228(9) 0.3283(15) 0.066(5) Uani 1 d . .
H11 H 1.4208(20) 0.3575(9) 0.3189(15) 0.049(34) Uiso 1 calc R .
C12 C 1.3676(15) 0.2763(11) 0.4166(13) 0.065(4) Uani 1 d . .
H12 H 1.4581(15) 0.2749(11) 0.4629(13) 0.088(55) Uiso 1 calc R .
C13 C 1.2507(16) 0.2318(10) 0.4335(10) 0.057(4) Uani 1 d . .
H13 H 1.2586(16) 0.2061(10) 0.4963(10) 0.021(24) Uiso 1 calc R .
O2 O 0.9836(9) 0.2706(6) 0.1951(7) 0.050(2) Uani 1 d . .
N2 N 0.9991(10) 0.0906(7) 0.1427(7) 0.041(2) Uani 1 d . .
C14 C 1.0113(16) 0.0071(9) 0.1742(10) 0.052(3) Uani 1 d . .
H14 H 0.9394(16) -0.0170(9) 0.2010(10) 0.021(24) Uiso 1 calc R .
C15 C 1.1275(16) -0.0441(10) 0.1680(11) 0.061(4) Uani 1 d . .
H15 H 1.1330(16) -0.1016(10) 0.1921(11) 0.022(24) Uiso 1 calc R .
C16 C 1.2321(17) -0.0145(10) 0.1289(12) 0.066(4) Uani 1 d . .
H16 H 1.3096(17) -0.0503(10) 0.1245(12) 0.096(54) Uiso 1 calc R .
C17 C 1.2222(16) 0.0705(11) 0.0952(12) 0.066(4) Uani 1 d . .
H17 H 1.2941(16) 0.0937(11) 0.0678(12) 0.099(60) Uiso 1 calc R .
C18 C 1.1044(15) 0.1227(9) 0.1018(10) 0.055(3) Uani 1 d . .
H18 H 1.0979(15) 0.1803(9) 0.0779(10) 0.014(25) Uiso 1 calc R .
O22 O 0.7421(10) 0.2202(7) -0.0682(7) 0.058(2) Uani 1 d . .
C22 C 0.7737(16) 0.2073(10) 0.0160(12) 0.051(3) Uani 1 d . .
O33 O 0.5907(12) 0.0335(7) 0.0931(7) 0.068(3) Uani 1 d . .
C33 C 0.6791(14) 0.0871(9) 0.1191(10) 0.052(3) Uani 1 d . .
O44 O 0.5827(15) 0.3041(9) 0.1780(10) 0.079(3) Uani 1 d . .
C44 C 0.6676(15) 0.2520(11) 0.1695(11) 0.056(4) Uani 1 d . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1 0.0289(5) 0.0478(5) 0.0325(5) -0.0013(2) 0.0038(3) 0.0006(2)
O1 0.045(6) 0.078(6) 0.029(5) 0.003(4) 0.005(4) -0.006(5)
C1 0.019(6) 0.036(6) 0.038(7) 0.000(4) 0.005(5) -0.007(4)
C2 0.063(9) 0.042(7) 0.063(9) -0.003(6) 0.038(7) 0.011(6)
C3 0.055(9) 0.064(8) 0.040(7) -0.002(6) 0.007(7) -0.001(7)
C4 0.068(11) 0.068(10) 0.087(13) 0.016(9) 0.045(10) 0.001(8)
C5 0.072(11) 0.070(9) 0.068(10) 0.001(8) 0.025(9) -0.023(8)
C6 0.028(7) 0.089(11) 0.034(8) -0.014(6) -0.001(6) -0.022(6)
C7 0.051(8) 0.056(7) 0.042(7) -0.015(6) 0.016(6) 0.009(6)
N1 0.039(6) 0.055(6) 0.034(5) -0.004(5) 0.018(5) -0.008(5)
C8 0.034(7) 0.063(8) 0.040(7) -0.005(6) 0.008(6) 0.005(6)
C9 0.039(7) 0.034(6) 0.035(6) -0.001(5) 0.002(6) 0.002(5)
C10 0.058(10) 0.053(9) 0.048(9) -0.010(6) 0.006(8) -0.009(6)
C11 0.051(11) 0.083(12) 0.072(12) -0.010(7) 0.027(10) -0.002(7)
C12 0.021(7) 0.095(11) 0.078(11) -0.003(9) 0.008(7) 0.003(7)
C13 0.054(9) 0.074(9) 0.038(7) 0.003(7) 0.003(6) 0.008(7)
O2 0.043(5) 0.053(5) 0.052(5) 0.011(4) 0.010(5) -0.002(4)
N2 0.025(5) 0.070(7) 0.027(5) -0.005(5) 0.007(4) -0.007(4)
C14 0.057(9) 0.055(8) 0.050(8) 0.010(7) 0.024(7) 0.000(7)
C15 0.062(10) 0.052(8) 0.066(9) 0.015(7) 0.015(8) 0.018(7)
C16 0.060(10) 0.069(10) 0.075(10) -0.002(8) 0.030(8) 0.028(8)
C17 0.049(9) 0.082(11) 0.074(10) -0.007(8) 0.027(8) 0.002(8)
C18 0.057(8) 0.059(8) 0.056(8) 0.000(6) 0.026(7) 0.017(7)
O22 0.055(6) 0.073(7) 0.043(6) 0.004(5) 0.006(4) -0.003(5)
C22 0.053(9) 0.045(8) 0.052(10) 0.000(7) 0.007(7) -0.020(7)
O33 0.054(6) 0.092(8) 0.044(6) -0.009(5) -0.013(5) -0.028(6)
C33 0.036(7) 0.066(8) 0.039(7) -0.002(6) -0.021(6) -0.019(7)
O44 0.069(8) 0.091(8) 0.075(9) 0.002(6) 0.018(7) 0.026(7)
C44 0.033(7) 0.083(10) 0.049(8) -0.010(7) 0.006(6) 0.002(7)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C33 1.863(12) . ?
Re1 C22 1.91(2) . ?
Re1 C44 1.88(2) . ?
Re1 O2 2.101(9) . ?
Re1 N2 2.203(10) . ?
Re1 N1 2.198(10) . ?
O1 C1 1.357(15) . ?
O1 C2 1.36(2) . ?
C1 N1 1.33(2) . ?
C1 C8 1.41(2) . ?
C2 C3 1.38(2) . ?
C2 C7 1.39(2) . ?
C3 C4 1.38(2) . ?
C4 C5 1.40(2) . ?
C5 C6 1.41(2) . ?
C6 C7 1.40(2) . ?
C7 N1 1.39(2) . ?
C8 C13 1.41(2) . ?
C8 C9 1.43(2) . ?
C9 O2 1.280(14) . ?
C9 C10 1.40(2) . ?
C10 C11 1.41(3) . ?
C11 C12 1.37(2) . ?
C12 C13 1.37(2) . ?
N2 C14 1.33(2) . ?
N2 C18 1.36(2) . ?
C14 C15 1.37(2) . ?
C15 C16 1.32(2) . ?
C16 C17 1.36(2) . ?
C17 C18 1.39(2) . ?
O22 C22 1.13(2) . ?
O33 C33 1.16(2) . ?
O44 C44 1.16(2) . ?

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
C33 Re1 C22 87.3(6) . . ?
C33 Re1 C44 88.2(7) . . ?
C22 Re1 C44 88.5(7) . . ?
C33 Re1 O2 176.3(5) . . ?
C22 Re1 O2 92.8(5) . . ?
C44 Re1 O2 95.5(5) . . ?
C33 Re1 N2 93.9(5) . . ?
C22 Re1 N2 92.5(5) . . ?
C44 Re1 N2 177.8(5) . . ?
O2 Re1 N2 82.4(4) . . ?
C33 Re1 N1 96.0(5) . . ?
C22 Re1 N1 175.2(5) . . ?
C44 Re1 N1 95.0(5) . . ?
O2 Re1 N1 83.7(4) . . ?
N2 Re1 N1 83.9(4) . . ?
C1 O1 C2 105.7(10) . . ?
N1 C1 O1 112.3(9) . . ?
N1 C1 C8 129.2(11) . . ?
O1 C1 C8 118.3(11) . . ?
C3 C2 O1 126.8(13) . . ?
C3 C2 C7 124.4(13) . . ?
O1 C2 C7 108.7(11) . . ?
C2 C3 C4 114.8(14) . . ?
C3 C4 C5 123.7(14) . . ?
C4 C5 C6 120.1(13) . . ?
C7 C6 C5 117.0(12) . . ?
C2 C7 C6 119.9(12) . . ?
C2 C7 N1 106.8(11) . . ?
C6 C7 N1 133.2(12) . . ?
C1 N1 C7 106.3(10) . . ?
C1 N1 Re1 123.7(8) . . ?
C7 N1 Re1 129.5(8) . . ?
C1 C8 C13 118.9(12) . . ?
C1 C8 C9 121.9(11) . . ?
C13 C8 C9 119.1(12) . . ?
O2 C9 C10 116.5(11) . . ?
O2 C9 C8 123.8(11) . . ?
C10 C9 C8 119.6(12) . . ?
C9 C10 C11 116.7(14) . . ?
C12 C11 C10 125.3(15) . . ?
C11 C12 C13 116.7(15) . . ?
C12 C13 C8 122.0(13) . . ?
C9 O2 Re1 130.7(7) . . ?
C14 N2 C18 117.5(11) . . ?
C14 N2 Re1 122.6(8) . . ?
C18 N2 Re1 119.9(9) . . ?
N2 C14 C15 121.5(13) . . ?
C16 C15 C14 122.3(14) . . ?
C15 C16 C17 117.6(13) . . ?
C16 C17 C18 120.1(14) . . ?
N2 C18 C17 120.9(14) . . ?
O22 C22 Re1 175.0(12) . . ?
O33 C33 Re1 177.3(11) . . ?
O44 C44 Re1 174.7(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 O1 C1 N1 -2.6(13) . . . . ?
C2 O1 C1 C8 -178.3(10) . . . . ?
C1 O1 C2 C3 -179.5(12) . . . . ?
C1 O1 C2 C7 1.9(13) . . . . ?
O1 C2 C3 C4 -179.4(13) . . . . ?
C7 C2 C3 C4 -0.9(19) . . . . ?
C2 C3 C4 C5 2.9(22) . . . . ?
C3 C4 C5 C6 -4.3(26) . . . . ?
C4 C5 C6 C7 3.4(23) . . . . ?
C3 C2 C7 C6 0.3(20) . . . . ?
O1 C2 C7 C6 179.0(12) . . . . ?
C3 C2 C7 N1 -179.2(11) . . . . ?
O1 C2 C7 N1 -0.5(14) . . . . ?
C5 C6 C7 C2 -1.6(20) . . . . ?
C5 C6 C7 N1 177.9(14) . . . . ?
O1 C1 N1 C7 2.3(13) . . . . ?
C8 C1 N1 C7 177.3(12) . . . . ?
O1 C1 N1 Re1 175.1(7) . . . . ?
C8 C1 N1 Re1 -9.9(17) . . . . ?
C2 C7 N1 C1 -1.0(13) . . . . ?
C6 C7 N1 C1 179.5(14) . . . . ?
C2 C7 N1 Re1 -173.2(8) . . . . ?
C6 C7 N1 Re1 7.3(21) . . . . ?
C33 Re1 N1 C1 167.6(10) . . . . ?
C22 Re1 N1 C1 33.1(63) . . . . ?
C44 Re1 N1 C1 -103.8(10) . . . . ?
O2 Re1 N1 C1 -8.7(9) . . . . ?
N2 Re1 N1 C1 74.3(10) . . . . ?
C33 Re1 N1 C7 -21.4(12) . . . . ?
C22 Re1 N1 C7 -155.9(57) . . . . ?
C44 Re1 N1 C7 67.2(11) . . . . ?
O2 Re1 N1 C7 162.3(11) . . . . ?
N2 Re1 N1 C7 -114.7(11) . . . . ?
N1 C1 C8 C13 -163.8(12) . . . . ?
O1 C1 C8 C13 11.0(17) . . . . ?
N1 C1 C8 C9 19.7(19) . . . . ?
O1 C1 C8 C9 -165.5(10) . . . . ?
C1 C8 C9 O2 -0.6(18) . . . . ?
C13 C8 C9 O2 -177.2(12) . . . . ?
C1 C8 C9 C10 177.6(11) . . . . ?
C13 C8 C9 C10 1.0(17) . . . . ?
O2 C9 C10 C11 -180.0(11) . . . . ?
C8 C9 C10 C11 1.7(18) . . . . ?
C9 C10 C11 C12 0.6(21) . . . . ?
C10 C11 C12 C13 -5.7(23) . . . . ?
C11 C12 C13 C8 8.5(23) . . . . ?
C1 C8 C13 C12 176.9(13) . . . . ?
C9 C8 C13 C12 -6.4(20) . . . . ?
C10 C9 O2 Re1 154.8(9) . . . . ?
C8 C9 O2 Re1 -26.9(16) . . . . ?
C33 Re1 O2 C9 -57.6(71) . . . . ?
C22 Re1 O2 C9 -149.6(11) . . . . ?
C44 Re1 O2 C9 121.7(10) . . . . ?
N2 Re1 O2 C9 -57.5(10) . . . . ?
N1 Re1 O2 C9 27.2(10) . . . . ?
C33 Re1 N2 C14 -40.2(11) . . . . ?
C22 Re1 N2 C14 -127.7(11) . . . . ?
C44 Re1 N2 C14 118.0(125) . . . . ?
O2 Re1 N2 C14 139.8(10) . . . . ?
N1 Re1 N2 C14 55.4(10) . . . . ?
C33 Re1 N2 C18 140.0(10) . . . . ?
C22 Re1 N2 C18 52.5(10) . . . . ?
C44 Re1 N2 C18 -61.8(127) . . . . ?
O2 Re1 N2 C18 -40.0(9) . . . . ?
N1 Re1 N2 C18 -124.4(9) . . . . ?
C18 N2 C14 C15 1.6(20) . . . . ?
Re1 N2 C14 C15 -178.2(11) . . . . ?
N2 C14 C15 C16 -1.3(24) . . . . ?
C14 C15 C16 C17 0.8(25) . . . . ?
C15 C16 C17 C18 -0.5(24) . . . . ?
C14 N2 C18 C17 -1.3(19) . . . . ?
Re1 N2 C18 C17 178.5(11) . . . . ?
C16 C17 C18 N2 0.8(23) . . . . ?
C33 Re1 C22 O22 -11.3(155) . . . . ?
C44 Re1 C22 O22 -99.5(155) . . . . ?
O2 Re1 C22 O22 165.0(155) . . . . ?
N2 Re1 C22 O22 82.5(155) . . . . ?
N1 Re1 C22 O22 123.4(133) . . . . ?
C22 Re1 C33 O33 -18.8(287) . . . . ?
C44 Re1 C33 O33 69.7(287) . . . . ?
O2 Re1 C33 O33 -110.9(277) . . . . ?
N2 Re1 C33 O33 -111.1(287) . . . . ?
N1 Re1 C33 O33 164.6(287) . . . . ?
C33 Re1 C44 O44 -164.3(143) . . . . ?
C22 Re1 C44 O44 -76.9(143) . . . . ?
O2 Re1 C44 O44 15.7(143) . . . . ?
N2 Re1 C44 O44 37.4(240) . . . . ?
N1 Re1 C44 O44 99.8(143) . . . . ?

_refine_diff_density_max    0.908
_refine_diff_density_min   -1.225
_refine_diff_density_rms    0.059

data_Re(CO)3(BTP)pyr
_database_code_CSD  184543
_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C21 H13 N2 O4 Re S'
_chemical_formula_weight          575.59
_chemical_melting_point           ?
_chemical_compound_source         ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C'   0.0033   0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'  'H'   0.0000   0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'  'N'   0.0061   0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O'   0.0106   0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'S'  'S'   0.1246   0.1234
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Re'  'Re'  -1.0185   7.2310
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            TRICLINIC
_symmetry_space_group_name_H-M    P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                    8.749(2)
_cell_length_b                    10.111(2)
_cell_length_c                    13.891(3)
_cell_angle_alpha                 73.11(3)
_cell_angle_beta                  74.65(3)
_cell_angle_gamma                 67.79(3)
_cell_volume                      1071.8(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.784
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              552
_exptl_absorpt_coefficient_mu     5.794
_exptl_absorpt_correction_type    NUMERICAL
_exptl_absorpt_correction_T_min   0.0543
_exptl_absorpt_correction_T_max   0.3744

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        ?
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             18220
_diffrn_reflns_av_R_equivalents   0.0850
_diffrn_reflns_av_sigmaI/netI     0.0514
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          3.62
_diffrn_reflns_theta_max          28.71
_reflns_number_total              5197
_reflns_number_observed           4265
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'KUMA CCD'
_computing_cell_refinement        'KUMA CCD RED'
_computing_data_reduction         'KUMA CCD RED'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
Refinement on F^2^ for ALL reflections except for 14 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+3.5649P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0081(11)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          5183
_refine_ls_number_parameters      282
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0623
_refine_ls_R_factor_obs           0.0493
_refine_ls_wR_factor_all          0.1461
_refine_ls_wR_factor_obs          0.1230
_refine_ls_goodness_of_fit_all    1.115
_refine_ls_goodness_of_fit_obs    1.076
_refine_ls_restrained_S_all       1.154
_refine_ls_restrained_S_obs       1.076
_refine_ls_shift/esd_max          0.173
_refine_ls_shift/esd_mean         0.001

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
Re Re -0.00843(3) 0.33326(3) 0.29271(2) 0.03940(15) Uani 1 d . .
S S -0.5864(2) 0.5727(2) 0.3463(2) 0.0493(5) Uani 1 d . .
C1 C -0.3757(8) 0.5333(8) 0.2958(6) 0.0374(14) Uani 1 d . .
C2 C -0.5467(9) 0.4036(9) 0.4261(6) 0.045(2) Uani 1 d . .
C3 C -0.6604(11) 0.3452(11) 0.4973(7) 0.055(2) Uani 1 d . .
H3 H -0.7737(11) 0.3997(11) 0.5083(7) 0.066 Uiso 1 calc R .
C4 C -0.6026(12) 0.2064(11) 0.5508(7) 0.059(2) Uani 1 d . .
H4 H -0.6774(12) 0.1652(11) 0.5993(7) 0.071 Uiso 1 calc R .
C5 C -0.4328(12) 0.1242(10) 0.5345(7) 0.053(2) Uani 1 d . .
H5 H -0.3963(12) 0.0286(10) 0.5715(7) 0.064 Uiso 1 calc R .
C6 C -0.3185(11) 0.1828(9) 0.4643(6) 0.045(2) Uani 1 d . .
H6 H -0.2054(11) 0.1280(9) 0.4534(6) 0.054 Uiso 1 calc R .
C7 C -0.3761(9) 0.3247(8) 0.4106(6) 0.0393(14) Uani 1 d . .
N1 N -0.2803(7) 0.4021(6) 0.3363(4) 0.0336(11) Uani 1 d . .
C8 C -0.1799(9) 0.5877(8) 0.1388(5) 0.0398(14) Uani 1 d . .
C9 C -0.3218(9) 0.6360(8) 0.2112(6) 0.0385(14) Uani 1 d . .
C10 C -0.4259(10) 0.7820(8) 0.1923(6) 0.044(2) Uani 1 d . .
H10 H -0.5189(10) 0.8146(8) 0.2411(6) 0.053 Uiso 1 calc R .
C11 C -0.3930(12) 0.8766(9) 0.1039(7) 0.055(2) Uani 1 d . .
H11 H -0.4615(12) 0.9739(9) 0.0931(7) 0.065 Uiso 1 calc R .
C12 C -0.2585(13) 0.8280(9) 0.0307(7) 0.057(2) Uani 1 d . .
H12 H -0.2391(13) 0.8919(9) -0.0310(7) 0.068 Uiso 1 calc R .
C13 C -0.1527(12) 0.6875(10) 0.0472(6) 0.053(2) Uani 1 d . .
H13 H -0.0611(12) 0.6572(10) -0.0030(6) 0.063 Uiso 1 calc R .
O1 O -0.0760(7) 0.4532(6) 0.1510(4) 0.0453(12) Uani 1 d . .
N2 N -0.0333(8) 0.1557(6) 0.2448(5) 0.0413(13) Uani 1 d . .
C14 C 0.0656(11) 0.0201(9) 0.2659(7) 0.054(2) Uani 1 d . .
H14 H 0.1482(11) -0.0006(9) 0.3037(7) 0.065 Uiso 1 calc R .
C15 C 0.0550(15) -0.0911(10) 0.2360(10) 0.075(5) Uani 1.00(4) d . .
H15 H 0.1271(15) -0.1856(10) 0.2546(10) 0.090 Uiso 1 calc R .
C16 C -0.0618(15) -0.0646(11) 0.1786(10) 0.073(3) Uani 1 d . .
H16 H -0.0670(15) -0.1391(11) 0.1543(10) 0.088 Uiso 1 calc R .
C17 C -0.1697(17) 0.0723(12) 0.1577(11) 0.086(4) Uani 1 d . .
H17 H -0.2564(17) 0.0930(12) 0.1231(11) 0.103 Uiso 1 calc R .
C18 C -0.1487(12) 0.1803(10) 0.1886(8) 0.061(2) Uani 1 d . .
H18 H -0.2181(12) 0.2759(10) 0.1696(8) 0.074 Uiso 1 calc R .
C22 C 0.0363(9) 0.2220(8) 0.4256(7) 0.044(2) Uani 1 d . .
O22 O 0.0628(9) 0.1592(8) 0.5040(5) 0.066(2) Uani 1 d . .
C33 C 0.2283(12) 0.2704(10) 0.2457(8) 0.056(2) Uani 1 d . .
O33 O 0.3690(8) 0.2301(10) 0.2206(8) 0.096(3) Uani 1 d . .
C44 C 0.0159(9) 0.4933(9) 0.3279(6) 0.045(2) Uani 1 d . .
O44 O 0.0351(8) 0.5841(7) 0.3490(6) 0.066(2) Uani 1 d . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re 0.0319(2) 0.0345(2) 0.0450(2) -0.00576(12) -0.00244(12) -0.00819(12)
S 0.0298(8) 0.0556(11) 0.0496(11) -0.0062(9) -0.0047(7) -0.0050(7)
C1 0.029(3) 0.040(3) 0.041(4) -0.010(3) -0.005(3) -0.008(3)
C2 0.038(4) 0.055(4) 0.042(4) -0.012(3) -0.005(3) -0.016(3)
C3 0.040(4) 0.077(6) 0.049(5) -0.014(4) -0.002(3) -0.024(4)
C4 0.052(5) 0.075(6) 0.056(5) -0.012(4) 0.001(4) -0.037(4)
C5 0.054(5) 0.056(5) 0.051(5) -0.005(4) -0.004(4) -0.028(4)
C6 0.051(4) 0.042(4) 0.044(4) -0.001(3) -0.007(3) -0.022(3)
C7 0.036(3) 0.042(4) 0.041(4) -0.009(3) -0.005(3) -0.016(3)
N1 0.029(3) 0.033(3) 0.034(3) -0.002(2) -0.001(2) -0.012(2)
C8 0.042(4) 0.040(3) 0.033(3) -0.005(3) -0.005(3) -0.012(3)
C9 0.035(3) 0.039(3) 0.039(4) -0.006(3) -0.012(3) -0.008(3)
C10 0.042(4) 0.039(4) 0.046(4) -0.006(3) -0.016(3) -0.004(3)
C11 0.059(5) 0.037(4) 0.059(5) 0.005(3) -0.024(4) -0.007(3)
C12 0.069(6) 0.045(4) 0.047(4) 0.007(3) -0.016(4) -0.017(4)
C13 0.057(5) 0.054(5) 0.038(4) -0.005(3) -0.002(3) -0.016(4)
O1 0.052(3) 0.034(2) 0.033(3) -0.004(2) 0.001(2) -0.003(2)
N2 0.040(3) 0.029(3) 0.045(3) 0.000(2) -0.005(3) -0.008(2)
C14 0.055(5) 0.040(4) 0.064(5) -0.001(4) -0.020(4) -0.011(3)
C15 0.084(8) 0.033(5) 0.110(10) -0.015(5) -0.038(7) -0.009(4)
C16 0.084(7) 0.047(5) 0.099(8) -0.017(5) -0.029(6) -0.022(5)
C17 0.099(9) 0.059(6) 0.119(10) -0.024(6) -0.065(8) -0.013(6)
C18 0.058(5) 0.046(4) 0.080(6) -0.009(4) -0.033(5) -0.005(4)
C22 0.035(3) 0.034(3) 0.059(5) -0.005(3) -0.009(3) -0.010(3)
O22 0.077(4) 0.068(4) 0.053(4) 0.013(3) -0.029(3) -0.029(3)
C33 0.050(5) 0.042(4) 0.058(5) -0.006(4) 0.010(4) -0.013(4)
O33 0.028(3) 0.105(6) 0.126(7) -0.029(5) 0.015(4) -0.006(3)
C44 0.031(3) 0.046(4) 0.050(4) -0.004(3) 0.001(3) -0.013(3)
O44 0.057(4) 0.051(3) 0.099(5) -0.021(3) -0.008(4) -0.028(3)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C33 1.911(9) . ?
Re C22 1.916(8) . ?
Re C44 1.918(9) . ?
Re O1 2.093(5) . ?
Re N1 2.177(6) . ?
Re N2 2.186(6) . ?
S C2 1.710(8) . ?
S C1 1.723(7) . ?
C1 N1 1.323(9) . ?
C1 C9 1.432(10) . ?
C2 C3 1.379(11) . ?
C2 C7 1.393(10) . ?
C3 C4 1.354(14) . ?
C4 C5 1.396(14) . ?
C5 C6 1.378(11) . ?
C6 C7 1.378(11) . ?
C7 N1 1.396(9) . ?
C8 O1 1.311(9) . ?
C8 C13 1.403(11) . ?
C8 C9 1.399(10) . ?
C9 C10 1.401(10) . ?
C10 C11 1.358(12) . ?
C11 C12 1.372(13) . ?
C12 C13 1.363(12) . ?
N2 C14 1.310(10) . ?
N2 C18 1.344(11) . ?
C14 C15 1.348(13) . ?
C15 C16 1.36(2) . ?
C16 C17 1.347(15) . ?
C17 C18 1.370(14) . ?
C22 O22 1.124(10) . ?
C33 O33 1.131(11) . ?
C44 O44 1.121(10) . ?

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
C33 Re C22 87.5(4) . . ?
C33 Re C44 87.8(4) . . ?
C22 Re C44 87.2(3) . . ?
C33 Re O1 96.6(3) . . ?
C22 Re O1 175.5(3) . . ?
C44 Re O1 94.7(3) . . ?
C33 Re N1 175.9(3) . . ?
C22 Re N1 95.6(3) . . ?
C44 Re N1 95.1(3) . . ?
O1 Re N1 80.2(2) . . ?
C33 Re N2 91.3(3) . . ?
C22 Re N2 95.3(3) . . ?
C44 Re N2 177.2(3) . . ?
O1 Re N2 82.8(2) . . ?
N1 Re N2 85.7(2) . . ?
C2 S C1 90.1(4) . . ?
N1 C1 C9 126.2(6) . . ?
N1 C1 S 114.6(5) . . ?
C9 C1 S 119.0(5) . . ?
C3 C2 C7 121.5(8) . . ?
C3 C2 S 127.8(7) . . ?
C7 C2 S 110.7(6) . . ?
C4 C3 C2 118.2(8) . . ?
C3 C4 C5 121.1(8) . . ?
C6 C5 C4 120.8(9) . . ?
C5 C6 C7 118.4(8) . . ?
C6 C7 C2 119.9(7) . . ?
C6 C7 N1 126.7(7) . . ?
C2 C7 N1 113.4(7) . . ?
C1 N1 C7 111.2(6) . . ?
C1 N1 Re 121.3(5) . . ?
C7 N1 Re 127.3(5) . . ?
O1 C8 C13 118.9(7) . . ?
O1 C8 C9 123.2(6) . . ?
C13 C8 C9 117.8(7) . . ?
C8 C9 C10 119.5(7) . . ?
C8 C9 C1 120.4(6) . . ?
C10 C9 C1 119.4(7) . . ?
C11 C10 C9 121.0(8) . . ?
C10 C11 C12 119.7(8) . . ?
C13 C12 C11 120.9(8) . . ?
C12 C13 C8 121.0(8) . . ?
C8 O1 Re 122.2(5) . . ?
C14 N2 C18 115.7(7) . . ?
C14 N2 Re 122.7(6) . . ?
C18 N2 Re 121.6(5) . . ?
N2 C14 C15 124.0(9) . . ?
C14 C15 C16 119.7(9) . . ?
C17 C16 C15 118.4(9) . . ?
C16 C17 C18 118.5(10) . . ?
N2 C18 C17 123.5(8) . . ?
O22 C22 Re 178.6(7) . . ?
O33 C33 Re 177.9(9) . . ?
O44 C44 Re 177.8(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 S C1 N1 -0.5(6) . . . . ?
C2 S C1 C9 174.6(6) . . . . ?
C1 S C2 C3 180.0(8) . . . . ?
C1 S C2 C7 -0.2(6) . . . . ?
C7 C2 C3 C4 -1.7(13) . . . . ?
S C2 C3 C4 178.1(7) . . . . ?
C2 C3 C4 C5 -0.1(14) . . . . ?
C3 C4 C5 C6 0.9(15) . . . . ?
C4 C5 C6 C7 0.0(13) . . . . ?
C5 C6 C7 C2 -1.8(12) . . . . ?
C5 C6 C7 N1 -179.5(8) . . . . ?
C3 C2 C7 C6 2.7(12) . . . . ?
S C2 C7 C6 -177.1(6) . . . . ?
C3 C2 C7 N1 -179.3(7) . . . . ?
S C2 C7 N1 0.9(8) . . . . ?
C9 C1 N1 C7 -173.7(7) . . . . ?
S C1 N1 C7 1.0(8) . . . . ?
C9 C1 N1 Re 9.7(10) . . . . ?
S C1 N1 Re -175.6(3) . . . . ?
C6 C7 N1 C1 176.6(7) . . . . ?
C2 C7 N1 C1 -1.2(9) . . . . ?
C6 C7 N1 Re -7.0(11) . . . . ?
C2 C7 N1 Re 175.2(5) . . . . ?
C33 Re N1 C1 -77.7(39) . . . . ?
C22 Re N1 C1 144.2(6) . . . . ?
C44 Re N1 C1 56.5(6) . . . . ?
O1 Re N1 C1 -37.4(5) . . . . ?
N2 Re N1 C1 -120.9(6) . . . . ?
C33 Re N1 C7 106.2(38) . . . . ?
C22 Re N1 C7 -31.9(6) . . . . ?
C44 Re N1 C7 -119.6(6) . . . . ?
O1 Re N1 C7 146.5(6) . . . . ?
N2 Re N1 C7 63.1(6) . . . . ?
O1 C8 C9 C10 179.6(7) . . . . ?
C13 C8 C9 C10 -3.0(11) . . . . ?
O1 C8 C9 C1 -10.4(11) . . . . ?
C13 C8 C9 C1 167.0(7) . . . . ?
N1 C1 C9 C8 25.2(11) . . . . ?
S C1 C9 C8 -149.3(6) . . . . ?
N1 C1 C9 C10 -164.8(7) . . . . ?
S C1 C9 C10 20.7(9) . . . . ?
C8 C9 C10 C11 1.3(12) . . . . ?
C1 C9 C10 C11 -168.8(8) . . . . ?
C9 C10 C11 C12 1.7(13) . . . . ?
C10 C11 C12 C13 -2.9(15) . . . . ?
C11 C12 C13 C8 1.1(15) . . . . ?
O1 C8 C13 C12 179.3(8) . . . . ?
C9 C8 C13 C12 1.9(13) . . . . ?
C13 C8 O1 Re 144.2(6) . . . . ?
C9 C8 O1 Re -38.5(10) . . . . ?
C33 Re O1 C8 -130.3(6) . . . . ?
C22 Re O1 C8 73.6(33) . . . . ?
C44 Re O1 C8 -42.1(6) . . . . ?
N1 Re O1 C8 52.4(6) . . . . ?
N2 Re O1 C8 139.2(6) . . . . ?
C33 Re N2 C14 47.0(7) . . . . ?
C22 Re N2 C14 -40.6(7) . . . . ?
C44 Re N2 C14 116.2(50) . . . . ?
O1 Re N2 C14 143.5(7) . . . . ?
N1 Re N2 C14 -135.8(7) . . . . ?
C33 Re N2 C18 -130.8(8) . . . . ?
C22 Re N2 C18 141.6(8) . . . . ?
C44 Re N2 C18 -61.6(53) . . . . ?
O1 Re N2 C18 -34.3(7) . . . . ?
N1 Re N2 C18 46.4(7) . . . . ?
C18 N2 C14 C15 -1.0(15) . . . . ?
Re N2 C14 C15 -178.9(9) . . . . ?
N2 C14 C15 C16 1.5(19) . . . . ?
C14 C15 C16 C17 -3.4(21) . . . . ?
C15 C16 C17 C18 4.9(22) . . . . ?
C14 N2 C18 C17 2.7(16) . . . . ?
Re N2 C18 C17 -179.4(10) . . . . ?
C16 C17 C18 N2 -4.7(21) . . . . ?
C33 Re C22 O22 88.9(312) . . . . ?
C44 Re C22 O22 1.0(312) . . . . ?
O1 Re C22 O22 -114.9(303) . . . . ?
N1 Re C22 O22 -93.9(312) . . . . ?
N2 Re C22 O22 179.9(1000) . . . . ?
C22 Re C33 O33 13.1(273) . . . . ?
C44 Re C33 O33 100.4(274) . . . . ?
O1 Re C33 O33 -165.1(273) . . . . ?
N1 Re C33 O33 -125.2(264) . . . . ?
N2 Re C33 O33 -82.2(274) . . . . ?
C33 Re C44 O44 -30.3(200) . . . . ?
C22 Re C44 O44 57.2(200) . . . . ?
O1 Re C44 O44 -126.8(200) . . . . ?
N1 Re C44 O44 152.6(199) . . . . ?
N2 Re C44 O44 -99.6(204) . . . . ?

_refine_diff_density_max    1.380
_refine_diff_density_min   -1.286
_refine_diff_density_rms    0.203